Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8896. 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 20-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product m inimum pm6 opt try 1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.81772 -1.07105 0.06493 C 1.58611 -1.39157 0.63653 C 0.53581 -0.45907 0.62373 C 0.72858 0.80047 0.02494 C 1.96899 1.10909 -0.55409 C 3.01061 0.18078 -0.53079 H 3.62838 -1.79824 0.07694 H 1.43653 -2.37051 1.08815 H 2.12092 2.0776 -1.0295 H 3.96996 0.42729 -0.98186 O -1.80763 -0.98022 -1.24758 O -1.70074 1.33606 -0.04384 S -2.08514 -0.29032 0.00737 C -0.35712 1.83633 0.00163 H -0.2864 2.49445 -0.89024 H -0.32944 2.45932 0.92148 C -0.78856 -0.80167 1.20256 H -0.96168 -0.26974 2.15667 H -0.88982 -1.87848 1.42387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,17) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,14) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,13) 1.4587 estimate D2E/DX2 ! ! R14 R(12,13) 1.672 estimate D2E/DX2 ! ! R15 R(12,14) 1.4345 estimate D2E/DX2 ! ! R16 R(13,17) 1.836 estimate D2E/DX2 ! ! R17 R(14,15) 1.1107 estimate D2E/DX2 ! ! R18 R(14,16) 1.1113 estimate D2E/DX2 ! ! R19 R(17,18) 1.106 estimate D2E/DX2 ! ! R20 R(17,19) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1001 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9466 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2564 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8654 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.6657 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.6145 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5567 estimate D2E/DX2 ! ! A11 A(3,4,14) 121.6713 estimate D2E/DX2 ! ! A12 A(5,4,14) 118.7682 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4389 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.6399 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9472 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0235 estimate D2E/DX2 ! ! A19 A(13,12,14) 123.6158 estimate D2E/DX2 ! ! A20 A(11,13,12) 112.9526 estimate D2E/DX2 ! ! A21 A(11,13,17) 107.0953 estimate D2E/DX2 ! ! A22 A(12,13,17) 97.3826 estimate D2E/DX2 ! ! A23 A(4,14,12) 115.9379 estimate D2E/DX2 ! ! A24 A(4,14,15) 112.0491 estimate D2E/DX2 ! ! A25 A(4,14,16) 110.8585 estimate D2E/DX2 ! ! A26 A(12,14,15) 103.9358 estimate D2E/DX2 ! ! A27 A(12,14,16) 104.1864 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3237 estimate D2E/DX2 ! ! A29 A(3,17,13) 108.1632 estimate D2E/DX2 ! ! A30 A(3,17,18) 111.395 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.6358 estimate D2E/DX2 ! ! A32 A(13,17,18) 108.4861 estimate D2E/DX2 ! ! A33 A(13,17,19) 109.7174 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.3687 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.2663 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9491 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.3635 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.6191 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.5686 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 178.6236 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.2728 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.9619 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.2095 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -178.2576 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 2.4617 estimate D2E/DX2 ! ! D17 D(2,3,17,13) -133.2404 estimate D2E/DX2 ! ! D18 D(2,3,17,18) 107.6201 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -11.8068 estimate D2E/DX2 ! ! D20 D(4,3,17,13) 45.0719 estimate D2E/DX2 ! ! D21 D(4,3,17,18) -74.0675 estimate D2E/DX2 ! ! D22 D(4,3,17,19) 166.5055 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4519 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 179.2768 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 178.8497 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -1.4216 estimate D2E/DX2 ! ! D27 D(3,4,14,12) -30.942 estimate D2E/DX2 ! ! D28 D(3,4,14,15) -150.0163 estimate D2E/DX2 ! ! D29 D(3,4,14,16) 87.546 estimate D2E/DX2 ! ! D30 D(5,4,14,12) 149.7718 estimate D2E/DX2 ! ! D31 D(5,4,14,15) 30.6975 estimate D2E/DX2 ! ! D32 D(5,4,14,16) -91.7402 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.9936 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.281 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.2769 estimate D2E/DX2 ! ! D37 D(14,12,13,11) -74.7369 estimate D2E/DX2 ! ! D38 D(14,12,13,17) 37.3973 estimate D2E/DX2 ! ! D39 D(13,12,14,4) 3.212 estimate D2E/DX2 ! ! D40 D(13,12,14,15) 126.6342 estimate D2E/DX2 ! ! D41 D(13,12,14,16) -118.8849 estimate D2E/DX2 ! ! D42 D(11,13,17,3) 57.5422 estimate D2E/DX2 ! ! D43 D(11,13,17,18) 178.5059 estimate D2E/DX2 ! ! D44 D(11,13,17,19) -65.6783 estimate D2E/DX2 ! ! D45 D(12,13,17,3) -59.2821 estimate D2E/DX2 ! ! D46 D(12,13,17,18) 61.6816 estimate D2E/DX2 ! ! D47 D(12,13,17,19) 177.4974 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817715 -1.071046 0.064928 2 6 0 1.586109 -1.391565 0.636531 3 6 0 0.535814 -0.459065 0.623733 4 6 0 0.728583 0.800472 0.024940 5 6 0 1.968990 1.109089 -0.554091 6 6 0 3.010607 0.180779 -0.530791 7 1 0 3.628379 -1.798237 0.076939 8 1 0 1.436529 -2.370506 1.088145 9 1 0 2.120915 2.077604 -1.029499 10 1 0 3.969956 0.427286 -0.981856 11 8 0 -1.807633 -0.980224 -1.247578 12 8 0 -1.700737 1.336060 -0.043838 13 16 0 -2.085135 -0.290318 0.007369 14 6 0 -0.357115 1.836331 0.001633 15 1 0 -0.286403 2.494445 -0.890237 16 1 0 -0.329435 2.459321 0.921477 17 6 0 -0.788559 -0.801671 1.202560 18 1 0 -0.961683 -0.269742 2.156675 19 1 0 -0.889816 -1.878483 1.423872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427726 1.404578 0.000000 4 C 2.805112 2.431958 1.407887 0.000000 5 C 2.420022 2.795970 2.429068 1.403257 0.000000 6 C 1.399698 2.421591 2.804804 2.429092 1.395446 7 H 1.089095 2.156245 3.414136 3.894202 3.406511 8 H 2.154819 1.088419 2.163463 3.418581 3.884332 9 H 3.405481 3.885461 3.417662 2.163677 1.089548 10 H 2.160651 3.407363 3.893182 3.414587 2.156781 11 O 4.808822 3.903403 3.043872 3.350011 4.371388 12 O 5.120781 4.325066 2.944535 2.488610 3.711977 13 S 4.964956 3.884150 2.697731 3.017804 4.325449 14 C 4.305391 3.820802 2.540310 1.500762 2.499695 15 H 4.822926 4.575849 3.419264 2.176532 2.668146 16 H 4.806425 4.310432 3.058477 2.162166 3.046832 17 C 3.791040 2.511456 1.485390 2.501074 3.786938 18 H 4.393329 3.171840 2.151337 2.923466 4.223538 19 H 4.030443 2.643331 2.165038 3.428269 4.583743 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407012 2.480773 0.000000 9 H 2.153650 4.303347 4.973780 0.000000 10 H 1.088382 2.488107 4.304741 2.478865 0.000000 11 O 5.007709 5.654531 4.232384 4.983107 5.952498 12 O 4.875301 6.183679 4.986227 4.015774 5.819150 13 S 5.145691 5.909560 4.230529 4.936903 6.177188 14 C 3.790235 5.394434 4.700547 2.694824 4.655771 15 H 4.043826 5.889658 5.527227 2.447107 4.732667 16 H 4.296128 5.874039 5.145254 3.155349 5.122168 17 C 4.289916 4.665781 2.724950 4.662333 5.378241 18 H 4.817108 5.265954 3.362497 5.016388 5.887044 19 H 4.824372 4.715374 2.401391 5.543839 5.892494 11 12 13 14 15 11 O 0.000000 12 O 2.612583 0.000000 13 S 1.458722 1.671972 0.000000 14 C 3.405512 1.434454 2.740205 0.000000 15 H 3.809876 2.014594 3.434536 1.110651 0.000000 16 H 4.326701 2.018420 3.388007 1.111304 1.812565 17 C 2.659618 2.637323 1.836048 2.930431 3.936539 18 H 3.579016 2.822598 2.425301 3.073313 4.168981 19 H 2.964102 3.625611 2.440806 4.013275 4.984146 16 17 18 19 16 H 0.000000 17 C 3.305128 0.000000 18 H 3.061574 1.106009 0.000000 19 H 4.402610 1.103973 1.769241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823422 -0.914152 0.155666 2 6 0 -1.608996 -1.421602 -0.306914 3 6 0 -0.509640 -0.567282 -0.492369 4 6 0 -0.635848 0.804739 -0.202926 5 6 0 -1.859736 1.302797 0.269481 6 6 0 -2.950161 0.449673 0.443892 7 1 0 -3.672350 -1.581281 0.298448 8 1 0 -1.511197 -2.484774 -0.518470 9 1 0 -1.960528 2.361454 0.506552 10 1 0 -3.896321 0.843221 0.810604 11 8 0 1.795263 -0.763611 1.486023 12 8 0 1.818720 1.214584 -0.220372 13 16 0 2.114366 -0.397427 0.110540 14 6 0 0.504436 1.760065 -0.401392 15 1 0 0.466369 2.609046 0.313681 16 1 0 0.513965 2.154468 -1.440310 17 6 0 0.796242 -1.102686 -0.955401 18 1 0 1.001453 -0.815118 -2.003471 19 1 0 0.839640 -2.205273 -0.921112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720855 0.7881635 0.6593786 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5167752798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772089304071E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111326 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164447 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846205 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850091 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.675152 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585866 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.777252 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010966 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853551 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860758 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807119 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111150 2 C -0.194253 3 C 0.100500 4 C -0.111326 5 C -0.125197 6 C -0.164447 7 H 0.145570 8 H 0.153795 9 H 0.147115 10 H 0.149909 11 O -0.675152 12 O -0.585866 13 S 1.222748 14 C -0.010966 15 H 0.146449 16 H 0.139242 17 C -0.609072 18 H 0.192881 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111326 5 C 0.021918 6 C -0.014537 11 O -0.675152 12 O -0.585866 13 S 1.222748 14 C 0.274724 17 C -0.226970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6184 Y= 0.1599 Z= -3.7743 Tot= 3.8280 N-N= 3.445167752798D+02 E-N=-6.173555553015D+02 KE=-3.445379377151D+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 0.000059912 0.000034958 0.000098507 2 6 0.000041579 0.000026959 0.000033585 3 6 0.000020397 -0.000043305 -0.000045531 4 6 -0.000027411 -0.000001003 -0.000070038 5 6 0.000028430 -0.000038527 -0.000018333 6 6 0.000033815 0.000034185 0.000064562 7 1 -0.000002536 0.000013863 0.000014344 8 1 0.000003290 0.000005102 0.000004561 9 1 0.000001950 -0.000005630 -0.000002808 10 1 -0.000000862 0.000004979 0.000010933 11 8 -0.000109042 0.000198471 -0.000022588 12 8 0.000216513 0.000117904 0.000249390 13 16 -0.000073824 -0.000019909 0.000052214 14 6 -0.000134005 0.000024511 -0.000184724 15 1 -0.000058475 -0.000153744 0.000127275 16 1 -0.000021097 -0.000099290 -0.000211338 17 6 0.000014429 -0.000083488 -0.000066133 18 1 0.000004875 -0.000022304 -0.000015848 19 1 0.000002060 0.000006267 -0.000018031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249390 RMS 0.000082165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263228 RMS 0.000093714 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13702944D-05 EMin= 1.07669166D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689589 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00002 0.00000 -0.00002 -0.00001 2.63635 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00039 0.00039 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R14 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R15 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R16 3.46963 0.00010 0.00000 0.00051 0.00051 3.47013 R17 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R20 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08866 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12356 -0.00007 0.00000 0.00072 0.00071 2.12427 A12 2.07290 0.00007 0.00000 -0.00061 -0.00061 2.07229 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 2.15750 0.00002 0.00000 0.00045 0.00044 2.15795 A20 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A21 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A22 1.69965 -0.00009 0.00000 0.00057 0.00056 1.70021 A23 2.02350 0.00023 0.00000 0.00176 0.00175 2.02525 A24 1.95563 0.00004 0.00000 0.00049 0.00049 1.95612 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 1.81402 -0.00003 0.00000 0.00006 0.00007 1.81409 A27 1.81840 -0.00017 0.00000 -0.00132 -0.00132 1.81708 A28 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.88780 0.00022 0.00000 0.00291 0.00291 1.89071 A30 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A31 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A32 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A33 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A34 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85597 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00247 -0.00804 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00635 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00023 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11757 0.00008 0.00000 0.00621 0.00620 3.12377 D11 -3.12890 -0.00002 0.00000 -0.00179 -0.00179 -3.13069 D12 -0.01679 0.00002 0.00000 0.00305 0.00305 -0.01374 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00260 D14 -3.12780 0.00008 0.00000 0.00625 0.00625 -3.12155 D15 -3.11118 -0.00001 0.00000 -0.00342 -0.00342 -3.11460 D16 0.04296 0.00004 0.00000 0.00148 0.00148 0.04444 D17 -2.32548 -0.00024 0.00000 -0.01168 -0.01169 -2.33717 D18 1.87833 -0.00011 0.00000 -0.01084 -0.01084 1.86749 D19 -0.20607 -0.00006 0.00000 -0.00930 -0.00931 -0.21537 D20 0.78665 -0.00020 0.00000 -0.00686 -0.00686 0.77979 D21 -1.29272 -0.00007 0.00000 -0.00602 -0.00602 -1.29874 D22 2.90607 -0.00002 0.00000 -0.00448 -0.00448 2.90159 D23 -0.00789 -0.00008 0.00000 -0.00299 -0.00299 -0.01088 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D25 3.12152 -0.00013 0.00000 -0.00773 -0.00773 3.11379 D26 -0.02481 -0.00005 0.00000 -0.00409 -0.00409 -0.02890 D27 -0.54004 0.00017 0.00000 0.00679 0.00679 -0.53325 D28 -2.61828 0.00001 0.00000 0.00503 0.00503 -2.61325 D29 1.52797 0.00003 0.00000 0.00559 0.00559 1.53356 D30 2.61401 0.00022 0.00000 0.01164 0.01165 2.62566 D31 0.53577 0.00006 0.00000 0.00988 0.00989 0.54566 D32 -1.60117 0.00009 0.00000 0.01045 0.01045 -1.59072 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D35 -3.12904 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.30440 -0.00019 0.00000 0.00090 0.00090 -1.30350 D38 0.65271 0.00001 0.00000 0.00280 0.00280 0.65551 D39 0.05606 -0.00021 0.00000 -0.00859 -0.00859 0.04746 D40 2.21018 -0.00004 0.00000 -0.00684 -0.00684 2.20335 D41 -2.07493 -0.00010 0.00000 -0.00754 -0.00754 -2.08247 D42 1.00430 0.00001 0.00000 0.00426 0.00426 1.00856 D43 3.11552 -0.00006 0.00000 0.00365 0.00365 3.11917 D44 -1.14630 -0.00010 0.00000 0.00231 0.00231 -1.14399 D45 -1.03467 0.00014 0.00000 0.00479 0.00479 -1.02987 D46 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D47 3.09791 0.00003 0.00000 0.00284 0.00284 3.10076 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036064 0.001800 NO RMS Displacement 0.006895 0.001200 NO Predicted change in Energy=-1.071790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820880 -1.069141 0.069192 2 6 0 1.587463 -1.392038 0.635507 3 6 0 0.535268 -0.461651 0.618786 4 6 0 0.727724 0.797926 0.019711 5 6 0 1.969080 1.107606 -0.556869 6 6 0 3.012994 0.182090 -0.527886 7 1 0 3.633409 -1.794126 0.086086 8 1 0 1.438811 -2.370355 1.088765 9 1 0 2.121027 2.076287 -1.031921 10 1 0 3.973631 0.430484 -0.975143 11 8 0 -1.826717 -0.971156 -1.245528 12 8 0 -1.701699 1.339491 -0.035367 13 16 0 -2.091267 -0.285509 0.014477 14 6 0 -0.356535 1.835379 -0.001440 15 1 0 -0.290212 2.490167 -0.895693 16 1 0 -0.321685 2.461353 0.915675 17 6 0 -0.788276 -0.805337 1.199403 18 1 0 -0.956764 -0.277965 2.156824 19 1 0 -0.890049 -1.882976 1.416333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427987 1.404640 0.000000 4 C 2.805296 2.431933 1.408000 0.000000 5 C 2.419865 2.795642 2.429105 1.403321 0.000000 6 C 1.399639 2.421467 2.805065 2.429316 1.395413 7 H 1.089078 2.156254 3.414343 3.894373 3.406381 8 H 2.154716 1.088414 2.163428 3.418556 3.884007 9 H 3.405284 3.885136 3.417689 2.163661 1.089543 10 H 2.160636 3.407284 3.893438 3.414771 2.156774 11 O 4.830968 3.920722 3.051923 3.354944 4.382189 12 O 5.125052 4.327806 2.945514 2.489664 3.714883 13 S 4.974562 3.891419 2.700907 3.020028 4.330546 14 C 4.305484 3.821132 2.540933 1.500792 2.499328 15 H 4.824787 4.576216 3.418815 2.176658 2.670332 16 H 4.801733 4.309520 3.060469 2.161250 3.041155 17 C 3.791171 2.511241 1.485599 2.502076 3.787724 18 H 4.388025 3.166805 2.150689 2.926140 4.224276 19 H 4.030895 2.643629 2.165127 3.428553 4.583855 6 7 8 9 10 6 C 0.000000 7 H 2.160395 0.000000 8 H 3.406845 2.480658 0.000000 9 H 2.153518 4.303177 4.973465 0.000000 10 H 1.088376 2.488142 4.304618 2.478716 0.000000 11 O 5.026708 5.680093 4.250924 4.991715 5.973420 12 O 4.879599 6.188512 4.988931 4.018609 5.823989 13 S 5.154250 5.920555 4.238175 4.941300 6.186678 14 C 3.790018 5.394499 4.701065 2.694112 4.655337 15 H 4.046439 5.891846 5.527411 2.450291 4.735922 16 H 4.289405 5.868568 5.145359 3.147737 5.113645 17 C 4.290477 4.665669 2.724232 4.663326 5.378816 18 H 4.814385 5.258934 3.355239 5.018306 5.883869 19 H 4.824752 4.715838 2.401756 5.544032 5.892932 11 12 13 14 15 11 O 0.000000 12 O 2.611361 0.000000 13 S 1.458667 1.671787 0.000000 14 C 3.403796 1.434058 2.740021 0.000000 15 H 3.803155 2.014079 3.431704 1.110331 0.000000 16 H 4.326435 2.016803 3.389518 1.110927 1.811871 17 C 2.661492 2.638046 1.836316 2.932884 3.936730 18 H 3.579572 2.824323 2.424213 3.079709 4.174292 19 H 2.965513 3.626362 2.441316 4.015082 4.982936 16 17 18 19 16 H 0.000000 17 C 3.312020 0.000000 18 H 3.073702 1.105969 0.000000 19 H 4.409863 1.103957 1.768852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829055 -0.912925 0.154415 2 6 0 -1.613021 -1.422994 -0.300981 3 6 0 -0.511662 -0.570643 -0.484062 4 6 0 -0.637270 0.802216 -0.197801 5 6 0 -1.861990 1.302261 0.270523 6 6 0 -2.954769 0.451346 0.440683 7 1 0 -3.679891 -1.578389 0.293440 8 1 0 -1.516334 -2.486445 -0.511621 9 1 0 -1.962574 2.361609 0.504546 10 1 0 -3.902059 0.847050 0.802101 11 8 0 1.812059 -0.753867 1.485958 12 8 0 1.817880 1.214025 -0.230600 13 16 0 2.118317 -0.395839 0.105476 14 6 0 0.501935 1.757888 -0.400968 15 1 0 0.468154 2.605760 0.315137 16 1 0 0.504714 2.153598 -1.439026 17 6 0 0.793281 -1.108942 -0.947054 18 1 0 0.993858 -0.828999 -1.998038 19 1 0 0.836861 -2.211257 -0.905541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767242 0.7856651 0.6574069 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4171192395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 -0.000730 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772251622051E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002429 -0.000041385 -0.000033019 2 6 0.000027426 0.000083155 0.000169781 3 6 -0.000059550 0.000052590 -0.000008981 4 6 -0.000050697 -0.000150518 0.000101661 5 6 0.000023331 0.000087634 0.000164493 6 6 0.000006221 0.000004321 -0.000017709 7 1 0.000001888 0.000008175 0.000021189 8 1 -0.000019925 -0.000027995 -0.000050335 9 1 -0.000028033 -0.000022174 -0.000076687 10 1 -0.000002553 0.000002671 -0.000004058 11 8 0.000010179 0.000130545 0.000042986 12 8 0.000088559 0.000007488 0.000296270 13 16 0.000024636 -0.000133963 0.000082853 14 6 -0.000099304 -0.000059359 -0.000288176 15 1 0.000031693 -0.000086739 -0.000048203 16 1 0.000040198 0.000079731 0.000000379 17 6 0.000011980 0.000057453 -0.000310704 18 1 0.000006892 0.000012648 0.000061878 19 1 -0.000010512 -0.000004278 -0.000103618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310704 RMS 0.000093523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178348 RMS 0.000057099 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1263D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34520 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37596 0.39524 0.40648 Eigenvalues --- 0.41477 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44506685D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08279 -1.08279 Iteration 1 RMS(Cart)= 0.01384064 RMS(Int)= 0.00010894 Iteration 2 RMS(Cart)= 0.00012940 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 R14 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R15 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R16 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46898 R17 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R18 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R20 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00216 2.10322 A9 2.08866 -0.00002 0.00108 0.00168 0.00268 2.09134 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12427 0.00003 0.00076 0.00185 0.00253 2.12680 A12 2.07229 -0.00005 -0.00066 -0.00175 -0.00236 2.06994 A13 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10290 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 2.15795 -0.00002 0.00048 0.00031 0.00068 2.15863 A20 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A21 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A22 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70111 A23 2.02525 0.00004 0.00190 0.00148 0.00328 2.02853 A24 1.95612 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A25 1.93394 -0.00006 -0.00098 -0.00101 -0.00198 1.93196 A26 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A27 1.81708 -0.00004 -0.00143 -0.00016 -0.00156 1.81552 A28 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A29 1.89071 0.00015 0.00315 0.00352 0.00661 1.89732 A30 1.94308 -0.00004 -0.00122 -0.00052 -0.00174 1.94135 A31 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A32 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A33 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A34 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 D1 -0.00804 0.00000 -0.00267 0.00100 -0.00167 -0.00971 D2 3.12948 -0.00004 0.00074 -0.00320 -0.00246 3.12701 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00317 -0.00201 -0.00728 D5 -0.00023 0.00001 0.00090 0.00055 0.00145 0.00122 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13451 0.00000 0.00049 0.00051 0.00099 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D10 3.12377 -0.00004 0.00672 -0.00196 0.00475 3.12853 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01374 0.00000 0.00330 0.00225 0.00554 -0.00819 D13 0.00260 0.00002 0.00146 0.00154 0.00300 0.00560 D14 -3.12155 0.00001 0.00677 0.00115 0.00792 -3.11363 D15 -3.11460 0.00004 -0.00370 0.00150 -0.00221 -3.11681 D16 0.04444 0.00003 0.00160 0.00111 0.00270 0.04715 D17 -2.33717 -0.00008 -0.01265 -0.00908 -0.02175 -2.35892 D18 1.86749 -0.00005 -0.01174 -0.01018 -0.02191 1.84558 D19 -0.21537 -0.00005 -0.01008 -0.00925 -0.01933 -0.23470 D20 0.77979 -0.00010 -0.00743 -0.00901 -0.01647 0.76332 D21 -1.29874 -0.00008 -0.00652 -0.01011 -0.01662 -1.31536 D22 2.90159 -0.00007 -0.00485 -0.00918 -0.01405 2.88754 D23 -0.01088 -0.00001 -0.00324 0.00000 -0.00324 -0.01412 D24 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12584 D25 3.11379 0.00000 -0.00837 0.00041 -0.00795 3.10584 D26 -0.02890 -0.00004 -0.00443 -0.00408 -0.00849 -0.03739 D27 -0.53325 0.00014 0.00735 0.01342 0.02079 -0.51246 D28 -2.61325 0.00005 0.00545 0.01213 0.01760 -2.59565 D29 1.53356 0.00008 0.00606 0.01347 0.01952 1.55308 D30 2.62566 0.00013 0.01261 0.01302 0.02564 2.65130 D31 0.54566 0.00003 0.01070 0.01173 0.02245 0.56811 D32 -1.59072 0.00007 0.01131 0.01307 0.02437 -1.56635 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00343 0.00156 -3.12921 D36 0.00361 0.00003 -0.00133 0.00291 0.00158 0.00519 D37 -1.30350 -0.00001 0.00098 0.00859 0.00957 -1.29393 D38 0.65551 0.00000 0.00303 0.00872 0.01172 0.66722 D39 0.04746 -0.00015 -0.00931 -0.01793 -0.02725 0.02022 D40 2.20335 -0.00012 -0.00740 -0.01759 -0.02500 2.17835 D41 -2.08247 -0.00008 -0.00816 -0.01743 -0.02557 -2.10804 D42 1.00856 -0.00004 0.00462 0.00302 0.00764 1.01621 D43 3.11917 -0.00005 0.00396 0.00406 0.00800 3.12717 D44 -1.14399 -0.00006 0.00250 0.00316 0.00566 -1.13833 D45 -1.02987 0.00007 0.00519 0.00489 0.01010 -1.01977 D46 1.08073 0.00007 0.00453 0.00593 0.01046 1.09119 D47 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058135 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-1.619867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825930 -1.065545 0.077442 2 6 0 1.590310 -1.391454 0.637123 3 6 0 0.534713 -0.465019 0.613270 4 6 0 0.726530 0.794516 0.014006 5 6 0 1.969337 1.106117 -0.558506 6 6 0 3.016520 0.184624 -0.522169 7 1 0 3.641029 -1.787406 0.101146 8 1 0 1.442246 -2.369895 1.090346 9 1 0 2.119699 2.073466 -1.036825 10 1 0 3.978327 0.435347 -0.965581 11 8 0 -1.857481 -0.949999 -1.241867 12 8 0 -1.703096 1.346069 -0.014587 13 16 0 -2.101290 -0.276605 0.028691 14 6 0 -0.355448 1.834293 -0.007927 15 1 0 -0.298350 2.476396 -0.911546 16 1 0 -0.304915 2.472526 0.899720 17 6 0 -0.787722 -0.813580 1.193167 18 1 0 -0.949633 -0.299429 2.159060 19 1 0 -0.889626 -1.893891 1.395949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428460 1.404684 0.000000 4 C 2.805589 2.431636 1.407956 0.000000 5 C 2.419566 2.794826 2.428925 1.403365 0.000000 6 C 1.399565 2.421167 2.805463 2.429712 1.395371 7 H 1.089051 2.156269 3.414701 3.894639 3.406196 8 H 2.154503 1.088431 2.163279 3.418224 3.883195 9 H 3.404959 3.884330 3.417440 2.163533 1.089569 10 H 2.160693 3.407122 3.893829 3.415080 2.156776 11 O 4.867059 3.951297 3.065833 3.361200 4.397628 12 O 5.131903 4.331891 2.946528 2.491608 3.720241 13 S 4.990220 3.903971 2.706610 3.023918 4.338977 14 C 4.305521 3.821976 2.542657 1.500764 2.497599 15 H 4.825408 4.574458 3.416281 2.176176 2.672958 16 H 4.795443 4.311749 3.068582 2.159649 3.027494 17 C 3.790358 2.509614 1.485466 2.503868 3.788796 18 H 4.378920 3.155966 2.149457 2.933853 4.228606 19 H 4.028644 2.641655 2.164025 3.427720 4.581879 6 7 8 9 10 6 C 0.000000 7 H 2.160425 0.000000 8 H 3.406481 2.480415 0.000000 9 H 2.153342 4.302993 4.972651 0.000000 10 H 1.088370 2.488434 4.304408 2.478509 0.000000 11 O 5.055810 5.721761 4.282934 5.000134 6.004346 12 O 4.886856 6.196106 4.992238 4.023411 5.832012 13 S 5.167993 5.938181 4.250367 4.947211 6.201386 14 C 3.788933 5.394481 4.702457 2.691131 4.653574 15 H 4.048727 5.892729 5.524833 2.454589 4.739067 16 H 4.276469 5.861332 5.151500 3.128611 5.096627 17 C 4.290809 4.664192 2.721295 4.664868 5.379148 18 H 4.811825 5.246261 3.339171 5.026440 5.881161 19 H 4.822590 4.713246 2.399500 5.542052 5.890597 11 12 13 14 15 11 O 0.000000 12 O 2.608060 0.000000 13 S 1.458500 1.671377 0.000000 14 C 3.395732 1.433375 2.739561 0.000000 15 H 3.778913 2.013824 3.422521 1.109993 0.000000 16 H 4.325568 2.014889 3.397554 1.110729 1.811282 17 C 2.663154 2.638307 1.835703 2.939510 3.936146 18 H 3.579628 2.828446 2.421839 3.098653 4.190226 19 H 2.964076 3.626111 2.439905 4.019399 4.977303 16 17 18 19 16 H 0.000000 17 C 3.334323 0.000000 18 H 3.112127 1.106126 0.000000 19 H 4.433253 1.103892 1.768686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838438 -0.910088 0.152958 2 6 0 -1.620568 -1.424814 -0.292089 3 6 0 -0.515310 -0.576549 -0.470939 4 6 0 -0.639362 0.797785 -0.191373 5 6 0 -1.865252 1.302070 0.269413 6 6 0 -2.961785 0.455180 0.435107 7 1 0 -3.692223 -1.572651 0.287470 8 1 0 -1.525194 -2.489455 -0.497332 9 1 0 -1.963636 2.362051 0.501625 10 1 0 -3.909970 0.854814 0.789770 11 8 0 1.838852 -0.731756 1.486908 12 8 0 1.816985 1.210900 -0.253089 13 16 0 2.124724 -0.394140 0.097118 14 6 0 0.498531 1.754114 -0.398558 15 1 0 0.473522 2.595006 0.325568 16 1 0 0.487114 2.159623 -1.432556 17 6 0 0.788065 -1.122651 -0.928757 18 1 0 0.982112 -0.862589 -1.986220 19 1 0 0.830696 -2.224009 -0.867355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852506 0.7816830 0.6542855 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2777061066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 -0.001194 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772483767444E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035184 -0.000079332 -0.000081743 2 6 0.000044224 -0.000062806 0.000016964 3 6 -0.000015056 0.000244136 -0.000055000 4 6 -0.000108718 -0.000338390 0.000337999 5 6 0.000060369 0.000117746 0.000029754 6 6 -0.000019062 0.000000083 -0.000065907 7 1 0.000006211 0.000005967 0.000021853 8 1 0.000009640 -0.000020132 0.000010043 9 1 0.000008410 0.000018341 -0.000010566 10 1 0.000000800 0.000004921 0.000004390 11 8 0.000153045 -0.000113188 -0.000054503 12 8 -0.000059819 0.000058150 0.000518176 13 16 0.000102769 -0.000117093 0.000013266 14 6 -0.000064649 -0.000062237 -0.000391608 15 1 0.000128223 0.000020407 -0.000265433 16 1 -0.000011010 0.000234523 0.000174432 17 6 -0.000189943 0.000197350 -0.000252389 18 1 0.000031212 0.000032308 0.000137355 19 1 -0.000041462 -0.000140754 -0.000087082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518176 RMS 0.000145744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307466 RMS 0.000085263 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6964D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25804 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35603 0.38693 0.39696 0.40804 Eigenvalues --- 0.41478 0.44521 0.45348 0.45805 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47040387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78767 -0.76244 -0.02523 Iteration 1 RMS(Cart)= 0.01694693 RMS(Int)= 0.00019097 Iteration 2 RMS(Cart)= 0.00022089 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 -0.00001 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 R14 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R15 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R16 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R17 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R18 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 2.09028 0.00013 0.00023 0.00048 0.00071 2.09098 R20 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00016 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10322 -0.00005 -0.00172 -0.00112 -0.00272 2.10050 A9 2.09134 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00038 2.08586 A11 2.12680 0.00016 0.00201 0.00213 0.00393 2.13073 A12 2.06994 -0.00017 -0.00187 -0.00190 -0.00362 2.06632 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A20 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 A21 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A22 1.70111 0.00011 0.00072 -0.00005 0.00051 1.70161 A23 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03171 A24 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 1.81483 0.00016 0.00058 0.00126 0.00195 1.81677 A27 1.81552 0.00001 -0.00126 -0.00132 -0.00251 1.81302 A28 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.89732 -0.00007 0.00528 0.00139 0.00658 1.90391 A30 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A31 1.96441 0.00001 -0.00106 -0.00062 -0.00164 1.96277 A32 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A33 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A34 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12701 0.00000 -0.00192 0.00104 -0.00089 3.12612 D3 3.13919 0.00000 -0.00101 -0.00201 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00122 -0.00001 0.00116 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00069 0.00045 -3.13273 D7 3.13551 0.00001 0.00079 0.00122 0.00201 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00658 D10 3.12853 -0.00007 0.00390 0.00034 0.00422 3.13275 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00819 -0.00004 0.00444 -0.00159 0.00284 -0.00535 D13 0.00560 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11363 -0.00008 0.00640 -0.00092 0.00546 -3.10816 D15 -3.11681 0.00004 -0.00183 0.00061 -0.00123 -3.11804 D16 0.04715 -0.00002 0.00217 -0.00049 0.00166 0.04881 D17 -2.35892 0.00008 -0.01743 -0.00601 -0.02348 -2.38240 D18 1.84558 0.00000 -0.01753 -0.00718 -0.02470 1.82088 D19 -0.23470 -0.00004 -0.01546 -0.00678 -0.02226 -0.25697 D20 0.76332 0.00003 -0.01314 -0.00642 -0.01962 0.74370 D21 -1.31536 -0.00005 -0.01325 -0.00760 -0.02084 -1.33620 D22 2.88754 -0.00009 -0.01118 -0.00720 -0.01840 2.86914 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00297 0.00063 -0.00234 3.12350 D25 3.10584 0.00010 -0.00646 0.00015 -0.00629 3.09954 D26 -0.03739 0.00005 -0.00679 0.00175 -0.00502 -0.04241 D27 -0.51246 0.00009 0.01655 0.01457 0.03117 -0.48129 D28 -2.59565 0.00007 0.01399 0.01301 0.02705 -2.56860 D29 1.55308 0.00006 0.01552 0.01344 0.02894 1.58202 D30 2.65130 0.00002 0.02049 0.01346 0.03398 2.68528 D31 0.56811 0.00001 0.01793 0.01190 0.02987 0.59797 D32 -1.56635 0.00000 0.01946 0.01233 0.03175 -1.53460 D33 0.01075 -0.00002 0.00085 0.00084 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00119 -0.00077 0.00043 -3.12878 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.29393 0.00022 0.00756 0.01301 0.02058 -1.27335 D38 0.66722 0.00007 0.00930 0.01266 0.02190 0.68912 D39 0.02022 -0.00009 -0.02168 -0.02061 -0.04230 -0.02208 D40 2.17835 -0.00019 -0.01986 -0.02033 -0.04020 2.13815 D41 -2.10804 -0.00011 -0.02033 -0.02017 -0.04047 -2.14851 D42 1.01621 -0.00003 0.00613 0.00055 0.00670 1.02291 D43 3.12717 0.00000 0.00639 0.00123 0.00760 3.13477 D44 -1.13833 0.00004 0.00452 0.00110 0.00561 -1.13272 D45 -1.01977 -0.00004 0.00808 0.00138 0.00952 -1.01025 D46 1.09119 -0.00001 0.00835 0.00206 0.01042 1.10161 D47 3.10888 0.00003 0.00647 0.00193 0.00843 3.11731 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056164 0.001800 NO RMS Displacement 0.016933 0.001200 NO Predicted change in Energy=-1.451368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830889 -1.062050 0.085724 2 6 0 1.593049 -1.391393 0.638344 3 6 0 0.533942 -0.468713 0.608265 4 6 0 0.724915 0.790906 0.009150 5 6 0 1.969289 1.104584 -0.559455 6 6 0 3.019884 0.187387 -0.515797 7 1 0 3.648929 -1.780232 0.117064 8 1 0 1.446220 -2.369728 1.092331 9 1 0 2.118524 2.071239 -1.039668 10 1 0 3.983142 0.441181 -0.954259 11 8 0 -1.887202 -0.922743 -1.237462 12 8 0 -1.704354 1.354152 0.014691 13 16 0 -2.111187 -0.266342 0.045525 14 6 0 -0.354700 1.833550 -0.016402 15 1 0 -0.310020 2.455947 -0.934418 16 1 0 -0.284750 2.490773 0.876454 17 6 0 -0.787503 -0.823708 1.186768 18 1 0 -0.942054 -0.326697 2.163210 19 1 0 -0.889933 -1.907585 1.370846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395029 0.000000 3 C 2.429211 1.404974 0.000000 4 C 2.806143 2.431455 1.407853 0.000000 5 C 2.419279 2.793955 2.428797 1.403628 0.000000 6 C 1.399514 2.420837 2.806046 2.430368 1.395316 7 H 1.089017 2.156287 3.415334 3.895158 3.406029 8 H 2.154203 1.088486 2.163431 3.418066 3.882376 9 H 3.404624 3.883512 3.417300 2.163658 1.089631 10 H 2.160776 3.406943 3.894402 3.415627 2.156751 11 O 4.902103 3.981259 3.078114 3.363597 4.409339 12 O 5.139213 4.335877 2.947055 2.493717 3.726605 13 S 5.005885 3.916445 2.711888 3.026974 4.346921 14 C 4.306147 3.823961 2.545645 1.501109 2.495440 15 H 4.825174 4.571354 3.412591 2.175723 2.676197 16 H 4.791139 4.319032 3.082327 2.158979 3.010656 17 C 3.789705 2.507999 1.485565 2.506227 3.790450 18 H 4.369416 3.144128 2.148624 2.944112 4.235255 19 H 4.026287 2.639737 2.163170 3.426924 4.579780 6 7 8 9 10 6 C 0.000000 7 H 2.160495 0.000000 8 H 3.406073 2.480036 0.000000 9 H 2.153088 4.302789 4.971880 0.000000 10 H 1.088359 2.488797 4.304151 2.478140 0.000000 11 O 5.082586 5.763573 4.316643 5.004886 6.033359 12 O 4.895017 6.204231 4.995469 4.029924 5.841232 13 S 5.181587 5.956167 4.263236 4.953017 6.216188 14 C 3.787752 5.395024 4.705332 2.687081 4.651358 15 H 4.050910 5.892717 5.520800 2.461078 4.742458 16 H 4.261990 5.855936 5.164042 3.102138 5.076144 17 C 4.291531 4.662738 2.718200 4.667197 5.379869 18 H 4.810230 5.232265 3.320333 5.037426 5.879269 19 H 4.820270 4.710569 2.397657 5.540075 5.888096 11 12 13 14 15 11 O 0.000000 12 O 2.604912 0.000000 13 S 1.458453 1.671066 0.000000 14 C 3.381818 1.432604 2.738362 0.000000 15 H 3.740974 2.014678 3.408130 1.110013 0.000000 16 H 4.323030 2.012417 3.409985 1.110869 1.811384 17 C 2.663839 2.637699 1.834458 2.948891 3.934916 18 H 3.579545 2.832400 2.419733 3.124478 4.211636 19 H 2.961035 3.625102 2.437544 4.025795 4.969000 16 17 18 19 16 H 0.000000 17 C 3.366726 0.000000 18 H 3.166374 1.106501 0.000000 19 H 4.467240 1.104159 1.769114 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848400 -0.906070 0.151099 2 6 0 -1.628679 -1.426591 -0.281849 3 6 0 -0.518799 -0.583111 -0.456949 4 6 0 -0.640507 0.792904 -0.185252 5 6 0 -1.867723 1.302500 0.266881 6 6 0 -2.968726 0.460564 0.427638 7 1 0 -3.705932 -1.564879 0.279820 8 1 0 -1.535702 -2.492488 -0.481902 9 1 0 -1.963899 2.363600 0.495162 10 1 0 -3.918067 0.865258 0.773326 11 8 0 1.863407 -0.704578 1.488591 12 8 0 1.816946 1.205422 -0.282089 13 16 0 2.130777 -0.393404 0.089031 14 6 0 0.496716 1.750342 -0.393486 15 1 0 0.483130 2.578988 0.344951 16 1 0 0.468768 2.173214 -1.420340 17 6 0 0.783051 -1.139303 -0.907214 18 1 0 0.970502 -0.904091 -1.972053 19 1 0 0.824357 -2.239291 -0.820686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944934 0.7778700 0.6512644 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1467915038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 -0.001095 -0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772714552781E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112810 -0.000103695 -0.000060173 2 6 0.000050751 -0.000031844 0.000018391 3 6 0.000020755 0.000325282 -0.000177708 4 6 -0.000191336 -0.000410109 0.000451263 5 6 0.000101874 0.000142953 0.000083483 6 6 -0.000085274 0.000040762 -0.000101528 7 1 -0.000005808 -0.000013048 -0.000024125 8 1 -0.000002359 -0.000004535 0.000002221 9 1 0.000007063 0.000016602 0.000017533 10 1 -0.000004593 -0.000008842 -0.000019580 11 8 0.000238591 -0.000332498 -0.000194135 12 8 -0.000166843 0.000135951 0.000737312 13 16 0.000045961 -0.000051576 -0.000111976 14 6 0.000100264 -0.000078740 -0.000460367 15 1 0.000193799 0.000016918 -0.000332672 16 1 -0.000041731 0.000284104 0.000194791 17 6 -0.000200356 0.000212293 -0.000075932 18 1 0.000069345 0.000004657 0.000093834 19 1 -0.000017292 -0.000144635 -0.000040632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737312 RMS 0.000190717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370860 RMS 0.000127126 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6863D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04625 0.06249 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21484 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35598 0.39246 0.40257 0.41468 Eigenvalues --- 0.41960 0.44722 0.45345 0.45806 0.46631 Eigenvalues --- 0.93412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15388934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92696 -0.25296 -0.95180 0.27780 Iteration 1 RMS(Cart)= 0.03153010 RMS(Int)= 0.00071923 Iteration 2 RMS(Cart)= 0.00082058 RMS(Int)= 0.00025873 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05708 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 R14 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R15 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R16 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R17 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R20 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10050 -0.00012 -0.00380 -0.00160 -0.00491 2.09559 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10035 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13073 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06632 -0.00026 -0.00477 -0.00265 -0.00677 2.05955 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A20 1.96365 0.00014 -0.00493 -0.00029 -0.00513 1.95852 A21 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A22 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70108 A23 2.03171 -0.00023 0.00467 0.00122 0.00466 2.03637 A24 1.95475 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A25 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A26 1.81677 0.00021 0.00228 0.00208 0.00483 1.82161 A27 1.81302 0.00003 -0.00301 -0.00225 -0.00494 1.80808 A28 1.90758 0.00002 -0.00015 0.00022 -0.00001 1.90758 A29 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91489 A30 1.93966 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A31 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A32 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88565 A33 1.91243 -0.00004 -0.00248 -0.00040 -0.00271 1.90972 A34 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00244 -0.01442 D2 3.12612 0.00000 -0.00268 0.00095 -0.00175 3.12437 D3 3.13617 0.00006 -0.00304 0.00008 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00317 0.00090 -0.00227 -0.01118 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00447 D6 -3.13273 -0.00001 0.00129 -0.00012 0.00119 -3.13154 D7 3.13751 0.00000 0.00241 0.00012 0.00251 3.14002 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 0.00658 -0.00005 -0.00045 -0.00014 -0.00057 0.00602 D10 3.13275 -0.00011 0.00539 0.00060 0.00594 3.13869 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00535 -0.00003 0.00552 -0.00022 0.00525 -0.00011 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01217 D14 -3.10816 -0.00012 0.00867 -0.00125 0.00735 -3.10081 D15 -3.11804 0.00002 -0.00168 -0.00076 -0.00244 -3.12048 D16 0.04881 -0.00006 0.00295 -0.00196 0.00092 0.04972 D17 -2.38240 0.00019 -0.03318 -0.00889 -0.04223 -2.42463 D18 1.82088 0.00004 -0.03465 -0.00990 -0.04452 1.77635 D19 -0.25697 0.00001 -0.03108 -0.00877 -0.03991 -0.29687 D20 0.74370 0.00013 -0.02738 -0.00816 -0.03573 0.70798 D21 -1.33620 -0.00002 -0.02885 -0.00917 -0.03802 -1.37423 D22 2.86914 -0.00005 -0.02528 -0.00805 -0.03341 2.83573 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12350 0.00000 -0.00490 0.00099 -0.00394 3.11955 D25 3.09954 0.00018 -0.00904 0.00148 -0.00749 3.09205 D26 -0.04241 0.00009 -0.00924 0.00222 -0.00696 -0.04937 D27 -0.48129 0.00004 0.04102 0.02213 0.06331 -0.41798 D28 -2.56860 0.00007 0.03554 0.01959 0.05538 -2.51322 D29 1.58202 0.00005 0.03843 0.02018 0.05855 1.64057 D30 2.68528 -0.00004 0.04554 0.02091 0.06654 2.75182 D31 0.59797 -0.00002 0.04007 0.01837 0.05861 0.65658 D32 -1.53460 -0.00004 0.04296 0.01896 0.06178 -1.47282 D33 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00007 0.00228 -3.13324 D35 -3.12878 0.00003 0.00193 -0.00100 0.00096 -3.12783 D36 0.00643 0.00002 0.00255 -0.00081 0.00175 0.00818 D37 -1.27335 0.00037 0.02528 0.01964 0.04493 -1.22842 D38 0.68912 0.00012 0.02742 0.01926 0.04643 0.73556 D39 -0.02208 -0.00006 -0.05518 -0.03094 -0.08610 -0.10817 D40 2.13815 -0.00026 -0.05221 -0.03046 -0.08268 2.05547 D41 -2.14851 -0.00014 -0.05265 -0.03029 -0.08275 -2.23126 D42 1.02291 0.00000 0.01018 0.00057 0.01081 1.03372 D43 3.13477 0.00003 0.01142 0.00070 0.01202 -3.13639 D44 -1.13272 0.00011 0.00837 0.00067 0.00900 -1.12372 D45 -1.01025 -0.00012 0.01430 0.00119 0.01572 -0.99453 D46 1.10161 -0.00008 0.01555 0.00132 0.01694 1.11855 D47 3.11731 0.00000 0.01250 0.00129 0.01391 3.13122 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108313 0.001800 NO RMS Displacement 0.031458 0.001200 NO Predicted change in Energy=-2.515186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839015 -1.055929 0.100209 2 6 0 1.597726 -1.391106 0.641056 3 6 0 0.532638 -0.475107 0.600062 4 6 0 0.722162 0.784708 0.001969 5 6 0 1.969527 1.102793 -0.558689 6 6 0 3.025510 0.192725 -0.503665 7 1 0 3.661452 -1.768378 0.142972 8 1 0 1.452672 -2.369600 1.095442 9 1 0 2.116844 2.068512 -1.041567 10 1 0 3.990913 0.451643 -0.934292 11 8 0 -1.936684 -0.870835 -1.228863 12 8 0 -1.704091 1.368577 0.072008 13 16 0 -2.127320 -0.247644 0.075997 14 6 0 -0.353832 1.831448 -0.032484 15 1 0 -0.334345 2.413093 -0.977799 16 1 0 -0.248514 2.526124 0.828289 17 6 0 -0.787248 -0.841912 1.175298 18 1 0 -0.928392 -0.377050 2.170097 19 1 0 -0.890951 -1.931534 1.324872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394868 0.000000 3 C 2.430346 1.405399 0.000000 4 C 2.806896 2.430887 1.407398 0.000000 5 C 2.418727 2.792339 2.428399 1.404078 0.000000 6 C 1.399494 2.420222 2.806889 2.431362 1.395117 7 H 1.088951 2.156244 3.416278 3.895838 3.405666 8 H 2.153640 1.088557 2.163554 3.417453 3.880824 9 H 3.404015 3.881966 3.416819 2.163852 1.089719 10 H 2.160981 3.406580 3.895224 3.416467 2.156635 11 O 4.960645 4.032286 3.098245 3.365298 4.427508 12 O 5.149644 4.340698 2.946348 2.496500 3.736829 13 S 5.031739 3.937355 2.720618 3.031630 4.360122 14 C 4.306835 3.827152 2.550714 1.501537 2.491150 15 H 4.823529 4.563499 3.403381 2.174348 2.683350 16 H 4.784772 4.334553 3.109610 2.158135 2.978135 17 C 3.788324 2.505021 1.485780 2.510162 3.793204 18 H 4.351858 3.122106 2.146913 2.962227 4.246663 19 H 4.022329 2.636888 2.161744 3.424934 4.575727 6 7 8 9 10 6 C 0.000000 7 H 2.160668 0.000000 8 H 3.405359 2.479390 0.000000 9 H 2.152578 4.302403 4.970389 0.000000 10 H 1.088338 2.489485 4.303707 2.477480 0.000000 11 O 5.126445 5.833236 4.374520 5.010581 6.080470 12 O 4.907459 6.215671 4.998653 4.040977 5.855465 13 S 5.203998 5.985566 4.284660 4.962505 6.240390 14 C 3.785153 5.395557 4.710040 2.679307 4.646927 15 H 4.055054 5.891284 5.510527 2.476112 4.749425 16 H 4.235338 5.848097 5.189752 3.049703 5.038145 17 C 4.292612 4.659932 2.712462 4.671060 5.380936 18 H 4.806973 5.206890 3.285515 5.056582 5.875673 19 H 4.816087 4.706154 2.395227 5.535994 5.883532 11 12 13 14 15 11 O 0.000000 12 O 2.600255 0.000000 13 S 1.458550 1.670721 0.000000 14 C 3.352473 1.431212 2.734895 0.000000 15 H 3.662608 2.017253 3.377094 1.110096 0.000000 16 H 4.315220 2.007630 3.433605 1.111124 1.811656 17 C 2.664963 2.635168 1.832324 2.965373 3.928868 18 H 3.579581 2.837411 2.416491 3.171584 4.248181 19 H 2.956383 3.622374 2.433882 4.036204 4.948523 16 17 18 19 16 H 0.000000 17 C 3.428457 0.000000 18 H 3.269725 1.107088 0.000000 19 H 4.531008 1.104718 1.769810 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865051 -0.898618 0.147554 2 6 0 -1.642577 -1.429225 -0.264357 3 6 0 -0.524546 -0.594359 -0.432137 4 6 0 -0.641875 0.784319 -0.174746 5 6 0 -1.871577 1.303765 0.260504 6 6 0 -2.980069 0.470569 0.413415 7 1 0 -3.728605 -1.551048 0.267655 8 1 0 -1.553662 -2.497354 -0.454495 9 1 0 -1.963714 2.366880 0.481377 10 1 0 -3.931012 0.884065 0.743882 11 8 0 1.904025 -0.654321 1.490770 12 8 0 1.815562 1.193310 -0.336732 13 16 0 2.140679 -0.392774 0.075512 14 6 0 0.494963 1.743199 -0.381534 15 1 0 0.504156 2.544913 0.386245 16 1 0 0.437510 2.202719 -1.391552 17 6 0 0.774708 -1.168651 -0.867648 18 1 0 0.950326 -0.978914 -1.944124 19 1 0 0.813593 -2.264783 -0.735790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112526 0.7717198 0.6464277 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9591450422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001809 0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773083430666E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188510 -0.000136511 -0.000058338 2 6 0.000090222 -0.000108468 -0.000053622 3 6 -0.000008646 0.000397546 -0.000248628 4 6 -0.000217203 -0.000412584 0.000645490 5 6 0.000198950 0.000164355 0.000039254 6 6 -0.000142948 0.000070073 -0.000150781 7 1 -0.000006965 -0.000029579 -0.000069064 8 1 -0.000004806 0.000014860 0.000027624 9 1 0.000017255 0.000036792 0.000086941 10 1 -0.000000054 -0.000025421 -0.000030831 11 8 0.000342124 -0.000616924 -0.000389058 12 8 -0.000351135 0.000334133 0.001081824 13 16 -0.000081841 -0.000041935 -0.000262391 14 6 0.000301331 0.000029145 -0.000636425 15 1 0.000252435 0.000002508 -0.000436407 16 1 -0.000091303 0.000376981 0.000216182 17 6 -0.000207247 0.000070964 0.000188860 18 1 0.000083706 -0.000021032 0.000036298 19 1 0.000014635 -0.000104904 0.000013072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081824 RMS 0.000273109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656370 RMS 0.000198770 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1997D-01 7.2571D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08799 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17563 Eigenvalues --- 0.21597 0.21999 0.22249 0.22766 0.23694 Eigenvalues --- 0.24583 0.26293 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34861 0.34913 0.34989 Eigenvalues --- 0.35000 0.35180 0.39262 0.40627 0.41461 Eigenvalues --- 0.43605 0.44802 0.45440 0.45815 0.47091 Eigenvalues --- 0.94773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41730226D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80853 9.21781 -2.67911 -2.77034 1.04018 Iteration 1 RMS(Cart)= 0.05443718 RMS(Int)= 0.00242396 Iteration 2 RMS(Cart)= 0.00271031 RMS(Int)= 0.00101217 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00101216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00014 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05708 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R13 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 R14 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R15 2.70460 0.00047 0.00479 -0.00171 0.00256 2.70716 R16 3.46259 -0.00015 0.00649 -0.00196 0.00523 3.46782 R17 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R18 2.09972 0.00039 -0.00106 0.00054 -0.00051 2.09920 R19 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R20 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09444 -0.00001 -0.00060 0.00029 -0.00038 2.09406 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09559 -0.00022 0.00852 -0.00027 0.01018 2.10578 A9 2.10035 0.00017 -0.00961 0.00019 -0.01164 2.08871 A10 2.08531 0.00000 0.00074 0.00025 0.00165 2.08696 A11 2.13799 0.00035 -0.01388 0.00207 -0.01503 2.12296 A12 2.05955 -0.00034 0.01316 -0.00239 0.01329 2.07284 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 2.15559 -0.00026 0.01209 -0.00191 0.00486 2.16046 A20 1.95852 0.00028 0.00570 -0.00043 0.00564 1.96417 A21 1.87818 -0.00053 -0.00389 0.00017 -0.00352 1.87466 A22 1.70108 0.00024 0.00580 -0.00202 0.00121 1.70229 A23 2.03637 -0.00035 -0.00450 -0.00017 -0.00948 2.02688 A24 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A25 1.92851 0.00028 0.00033 0.00033 0.00175 1.93026 A26 1.82161 0.00029 -0.01344 0.00258 -0.00896 1.81264 A27 1.80808 0.00004 0.01137 -0.00172 0.01082 1.81890 A28 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A29 1.91489 -0.00040 -0.01538 0.00036 -0.01609 1.89880 A30 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A31 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A32 1.88565 0.00034 0.00103 0.00220 0.00317 1.88882 A33 1.90972 -0.00001 0.00286 -0.00100 0.00254 1.91226 A34 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 D1 -0.01442 0.00013 0.00141 -0.00002 0.00129 -0.01313 D2 3.12437 0.00003 -0.00049 0.00059 0.00000 3.12437 D3 3.13320 0.00011 0.00103 0.00060 0.00159 3.13480 D4 -0.01118 0.00000 -0.00088 0.00121 0.00030 -0.01088 D5 0.00447 -0.00004 -0.00235 0.00087 -0.00148 0.00299 D6 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13241 D7 3.14002 -0.00002 -0.00197 0.00025 -0.00178 3.13824 D8 0.00402 -0.00001 -0.00121 0.00004 -0.00118 0.00284 D9 0.00602 -0.00008 0.00180 -0.00063 0.00126 0.00728 D10 3.13869 -0.00015 -0.00820 0.00166 -0.00675 3.13194 D11 -3.13278 0.00003 0.00371 -0.00124 0.00255 -3.13023 D12 -0.00011 -0.00005 -0.00629 0.00106 -0.00546 -0.00556 D13 0.01217 -0.00007 -0.00400 0.00044 -0.00357 0.00860 D14 -3.10081 -0.00020 -0.00405 0.00372 -0.00069 -3.10150 D15 -3.12048 0.00001 0.00608 -0.00186 0.00425 -3.11623 D16 0.04972 -0.00012 0.00603 0.00141 0.00713 0.05685 D17 -2.42463 0.00032 0.07406 -0.00814 0.06524 -2.35938 D18 1.77635 0.00011 0.07856 -0.01041 0.06823 1.84459 D19 -0.29687 0.00008 0.06998 -0.00958 0.06020 -0.23667 D20 0.70798 0.00024 0.06394 -0.00583 0.05730 0.76528 D21 -1.37423 0.00003 0.06844 -0.00810 0.06029 -1.31394 D22 2.83573 0.00000 0.05987 -0.00726 0.05226 2.88799 D23 -0.02221 0.00016 0.00311 0.00041 0.00341 -0.01879 D24 3.11955 0.00003 0.00141 0.00075 0.00206 3.12161 D25 3.09205 0.00030 0.00257 -0.00265 0.00016 3.09222 D26 -0.04937 0.00017 0.00087 -0.00230 -0.00119 -0.05057 D27 -0.41798 0.00003 -0.13811 0.01357 -0.12368 -0.54166 D28 -2.51322 0.00010 -0.12178 0.01143 -0.10936 -2.62258 D29 1.64057 0.00005 -0.12595 0.01145 -0.11470 1.52587 D30 2.75182 -0.00011 -0.13791 0.01676 -0.12065 2.63117 D31 0.65658 -0.00004 -0.12158 0.01462 -0.10633 0.55025 D32 -1.47282 -0.00009 -0.12575 0.01464 -0.11167 -1.58448 D33 0.01393 -0.00010 0.00009 -0.00107 -0.00089 0.01304 D34 -3.13324 -0.00011 -0.00066 -0.00086 -0.00149 -3.13474 D35 -3.12783 0.00002 0.00179 -0.00142 0.00047 -3.12736 D36 0.00818 0.00001 0.00103 -0.00121 -0.00014 0.00804 D37 -1.22842 0.00058 -0.10967 0.01823 -0.09135 -1.31978 D38 0.73556 0.00019 -0.10936 0.01729 -0.09294 0.64261 D39 -0.10817 -0.00002 0.18931 -0.02361 0.16562 0.05744 D40 2.05547 -0.00033 0.18417 -0.02365 0.16044 2.21591 D41 -2.23126 -0.00020 0.18309 -0.02266 0.16111 -2.07016 D42 1.03372 0.00004 -0.01366 -0.00324 -0.01665 1.01707 D43 -3.13639 0.00009 -0.01427 -0.00301 -0.01767 3.12912 D44 -1.12372 0.00021 -0.01117 -0.00206 -0.01340 -1.13712 D45 -0.99453 -0.00021 -0.02114 -0.00199 -0.02225 -1.01677 D46 1.11855 -0.00016 -0.02175 -0.00176 -0.02327 1.09528 D47 3.13122 -0.00004 -0.01865 -0.00080 -0.01899 3.11223 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195007 0.001800 NO RMS Displacement 0.054639 0.001200 NO Predicted change in Energy=-1.653138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827697 -1.064188 0.079863 2 6 0 1.591180 -1.390631 0.638033 3 6 0 0.534994 -0.465352 0.610310 4 6 0 0.726265 0.792339 0.008074 5 6 0 1.967547 1.103046 -0.567023 6 6 0 3.016622 0.183522 -0.525354 7 1 0 3.644697 -1.783635 0.110149 8 1 0 1.443825 -2.368211 1.093441 9 1 0 2.116014 2.067843 -1.051211 10 1 0 3.978572 0.434623 -0.968209 11 8 0 -1.861806 -0.956181 -1.241843 12 8 0 -1.700682 1.343551 -0.031186 13 16 0 -2.101589 -0.276567 0.025436 14 6 0 -0.354491 1.832580 -0.001702 15 1 0 -0.292246 2.493588 -0.891210 16 1 0 -0.309286 2.451707 0.919509 17 6 0 -0.788026 -0.808878 1.191098 18 1 0 -0.949876 -0.290215 2.155043 19 1 0 -0.892327 -1.888408 1.397693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395383 0.000000 3 C 2.428264 1.404436 0.000000 4 C 2.804971 2.431108 1.407501 0.000000 5 C 2.419756 2.795038 2.428620 1.402875 0.000000 6 C 1.399557 2.421428 2.805218 2.429185 1.395643 7 H 1.089041 2.156396 3.414423 3.894009 3.406511 8 H 2.154743 1.088472 2.163391 3.417893 3.883433 9 H 3.405207 3.884590 3.417215 2.163423 1.089639 10 H 2.160880 3.407522 3.893573 3.414468 2.156840 11 O 4.873398 3.955477 3.068556 3.364183 4.399971 12 O 5.129888 4.331278 2.946506 2.489066 3.714953 13 S 4.992110 3.905503 2.707265 3.023180 4.337304 14 C 4.303979 3.818899 2.538944 1.500077 2.498734 15 H 4.830610 4.579632 3.419680 2.177228 2.673082 16 H 4.786145 4.295877 3.052482 2.157911 3.035232 17 C 3.791237 2.510964 1.485162 2.501303 3.786770 18 H 4.378980 3.157404 2.149816 2.931014 4.226367 19 H 4.031699 2.644366 2.163863 3.425972 4.581243 6 7 8 9 10 6 C 0.000000 7 H 2.160566 0.000000 8 H 3.406689 2.480409 0.000000 9 H 2.153668 4.303430 4.972921 0.000000 10 H 1.088357 2.488975 4.304790 2.478592 0.000000 11 O 5.060765 5.730108 4.286558 5.000411 6.009927 12 O 4.882912 6.194541 4.992984 4.016494 5.827357 13 S 5.168282 5.941231 4.252713 4.944047 6.201732 14 C 3.789196 5.392867 4.698928 2.694478 4.654445 15 H 4.052019 5.898887 5.530810 2.450831 4.741851 16 H 4.277143 5.850398 5.131789 3.148519 5.100768 17 C 4.290269 4.665579 2.724374 4.662287 5.378602 18 H 4.810620 5.246141 3.342883 5.023961 5.879600 19 H 4.823991 4.717344 2.404244 5.540683 5.892336 11 12 13 14 15 11 O 0.000000 12 O 2.603924 0.000000 13 S 1.457864 1.669945 0.000000 14 C 3.403989 1.432568 2.738903 0.000000 15 H 3.806228 2.011447 3.433325 1.109968 0.000000 16 H 4.323825 2.016882 3.384553 1.110851 1.811283 17 C 2.663439 2.638156 1.835094 2.930533 3.935490 18 H 3.579659 2.830635 2.421126 3.084200 4.178719 19 H 2.962446 3.625009 2.437916 4.011649 4.980066 16 17 18 19 16 H 0.000000 17 C 3.306715 0.000000 18 H 3.074904 1.106524 0.000000 19 H 4.405133 1.104059 1.769495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839782 -0.909761 0.151106 2 6 0 -1.621312 -1.424833 -0.292882 3 6 0 -0.515945 -0.576679 -0.469620 4 6 0 -0.639694 0.796818 -0.188102 5 6 0 -1.863842 1.300931 0.276000 6 6 0 -2.961748 0.454647 0.437937 7 1 0 -3.695002 -1.571551 0.280119 8 1 0 -1.526479 -2.489320 -0.499393 9 1 0 -1.960580 2.359967 0.513486 10 1 0 -3.909843 0.854642 0.792396 11 8 0 1.844332 -0.735719 1.484821 12 8 0 1.813750 1.212918 -0.242113 13 16 0 2.125153 -0.392509 0.096039 14 6 0 0.496583 1.750848 -0.409301 15 1 0 0.467942 2.607746 0.295636 16 1 0 0.488421 2.133179 -1.452252 17 6 0 0.788030 -1.118274 -0.930088 18 1 0 0.981222 -0.854466 -1.987196 19 1 0 0.833477 -2.219833 -0.871377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871252 0.7813271 0.6543179 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3128297083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011104 0.002672 -0.000096 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772022822848E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194902 -0.000042235 -0.000044400 2 6 0.000175108 -0.000198943 -0.000045446 3 6 -0.000010186 -0.000124275 0.000176977 4 6 0.000228405 0.000103615 0.000507871 5 6 0.000387035 0.000121901 -0.000160160 6 6 -0.000120565 0.000002195 -0.000083795 7 1 -0.000014333 -0.000006852 -0.000050042 8 1 0.000004178 0.000029737 0.000021528 9 1 0.000016887 0.000012368 0.000069427 10 1 -0.000009843 -0.000036349 -0.000021921 11 8 0.000239623 -0.000538674 -0.000420092 12 8 -0.000681718 0.000673310 0.000609245 13 16 -0.000180733 -0.000181726 0.000020350 14 6 0.000166924 0.000375247 -0.000642308 15 1 0.000183620 0.000041976 -0.000276019 16 1 -0.000085301 0.000263622 0.000139495 17 6 -0.000285113 -0.000278176 0.000179120 18 1 0.000125594 -0.000099222 -0.000001510 19 1 0.000055320 -0.000117520 0.000021680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681718 RMS 0.000251563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908741 RMS 0.000208251 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05935 0.06456 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23491 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32885 Eigenvalues --- 0.33133 0.33205 0.34304 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39721 0.41453 Eigenvalues --- 0.43782 0.45083 0.45795 0.46229 0.57831 Eigenvalues --- 0.92262 Eigenvalue 1 is 6.06D-05 Eigenvector: D39 D41 D40 D27 D30 1 0.37901 0.37388 0.37104 -0.27483 -0.26481 D29 D32 D28 D31 D38 1 -0.25740 -0.24738 -0.24432 -0.23430 -0.22864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94561664D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32732 0.00000 0.00000 0.00000 0.67268 Iteration 1 RMS(Cart)= 0.11438777 RMS(Int)= 0.24411496 Iteration 2 RMS(Cart)= 0.09670351 RMS(Int)= 0.17431514 Iteration 3 RMS(Cart)= 0.06956002 RMS(Int)= 0.11018571 Iteration 4 RMS(Cart)= 0.06654848 RMS(Int)= 0.05566252 Iteration 5 RMS(Cart)= 0.03828667 RMS(Int)= 0.03366170 Iteration 6 RMS(Cart)= 0.00718984 RMS(Int)= 0.03323088 Iteration 7 RMS(Cart)= 0.00024232 RMS(Int)= 0.03323047 Iteration 8 RMS(Cart)= 0.00001057 RMS(Int)= 0.03323047 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03323047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00046 0.01245 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66353 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00063 -0.00391 -0.01117 2.64862 R7 2.80655 0.00011 0.00056 0.00526 0.03843 2.84497 R8 2.65105 0.00032 0.00057 0.01706 0.00914 2.66019 R9 2.83473 0.00059 0.00091 0.01979 -0.00658 2.82816 R10 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05670 -0.00001 0.00002 0.00008 0.00010 2.05680 R13 2.75496 0.00066 0.00102 0.01325 0.01427 2.76923 R14 3.15574 0.00091 0.00234 0.01818 0.00771 3.16345 R15 2.70716 0.00072 0.00189 -0.00974 -0.03732 2.66984 R16 3.46782 0.00014 0.00155 -0.03627 -0.00855 3.45928 R17 2.09754 0.00026 0.00046 0.00229 0.00275 2.10028 R18 2.09920 0.00026 0.00010 0.00284 0.00294 2.10214 R19 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R20 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09406 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00680 -0.00093 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10578 -0.00018 -0.00027 -0.07537 -0.02859 2.07719 A9 2.08871 0.00019 -0.00003 0.08336 0.03777 2.12649 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00984 2.09680 A11 2.12296 0.00025 0.00088 0.11959 0.01452 2.13748 A12 2.07284 -0.00011 -0.00037 -0.10406 -0.02405 2.04880 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01045 -0.00071 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 2.16046 -0.00031 -0.00169 -0.02445 -0.18473 1.97573 A20 1.96417 0.00011 0.00407 -0.02147 -0.00645 1.95771 A21 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A22 1.70229 0.00044 -0.00140 -0.01977 -0.11250 1.58979 A23 2.02688 -0.00027 -0.00110 0.08320 -0.08358 1.94331 A24 1.95820 -0.00013 -0.00140 -0.05643 -0.04087 1.91733 A25 1.93026 0.00020 0.00247 -0.00356 0.05624 1.98650 A26 1.81264 0.00024 0.00097 0.06083 0.11158 1.92422 A27 1.81890 -0.00001 -0.00123 -0.08513 -0.02992 1.78898 A28 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89969 A29 1.89880 -0.00032 -0.00544 0.08490 0.05938 1.95818 A30 1.94180 -0.00001 0.00086 -0.03065 -0.03400 1.90780 A31 1.96438 0.00007 0.00092 -0.02679 -0.01185 1.95253 A32 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A33 1.91226 0.00009 0.00204 -0.00914 0.00171 1.91397 A34 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 D1 -0.01313 0.00007 0.00343 0.01214 0.01593 0.00280 D2 3.12437 0.00000 0.00343 0.01880 0.02360 -3.13521 D3 3.13480 0.00007 0.00377 0.00965 0.01307 -3.13532 D4 -0.01088 0.00000 0.00378 0.01630 0.02074 0.00985 D5 0.00299 -0.00002 -0.00217 -0.00206 -0.00493 -0.00194 D6 -3.13241 0.00000 -0.00148 -0.00524 -0.00713 -3.13954 D7 3.13824 -0.00002 -0.00251 0.00044 -0.00205 3.13619 D8 0.00284 0.00000 -0.00182 -0.00274 -0.00425 -0.00141 D9 0.00728 -0.00005 -0.00031 -0.01082 -0.01019 -0.00292 D10 3.13194 -0.00016 -0.00549 0.03355 0.03113 -3.12012 D11 -3.13023 0.00002 -0.00031 -0.01749 -0.01786 3.13510 D12 -0.00556 -0.00008 -0.00550 0.02688 0.02346 0.01790 D13 0.00860 -0.00003 -0.00404 -0.00068 -0.00640 0.00220 D14 -3.10150 -0.00022 -0.01348 -0.03403 -0.05401 3.12767 D15 -3.11623 0.00008 0.00110 -0.04307 -0.04827 3.11868 D16 0.05685 -0.00011 -0.00835 -0.07641 -0.09588 -0.03903 D17 -2.35938 0.00013 0.01494 -0.38279 -0.37823 -2.73762 D18 1.84459 0.00004 0.01540 -0.39962 -0.38224 1.46234 D19 -0.23667 0.00007 0.01433 -0.35272 -0.34134 -0.57801 D20 0.76528 0.00002 0.00976 -0.33929 -0.33622 0.42905 D21 -1.31394 -0.00007 0.01022 -0.35612 -0.34023 -1.65417 D22 2.88799 -0.00004 0.00915 -0.30922 -0.29932 2.58866 D23 -0.01879 0.00008 0.00533 0.01067 0.01740 -0.00139 D24 3.12161 -0.00001 0.00539 0.01999 0.02582 -3.13575 D25 3.09222 0.00028 0.01451 0.04706 0.06330 -3.12767 D26 -0.05057 0.00018 0.01458 0.05638 0.07172 0.02116 D27 -0.54166 0.00015 0.00566 0.88047 0.86994 0.32828 D28 -2.62258 0.00013 0.00628 0.78192 0.81415 -1.80843 D29 1.52587 0.00010 0.00517 0.82375 0.81385 2.33972 D30 2.63117 -0.00004 -0.00371 0.84586 0.82300 -2.82901 D31 0.55025 -0.00006 -0.00309 0.74731 0.76721 1.31746 D32 -1.58448 -0.00009 -0.00420 0.78914 0.76691 -0.81758 D33 0.01304 -0.00006 -0.00223 -0.00934 -0.01180 0.00124 D34 -3.13474 -0.00008 -0.00291 -0.00617 -0.00961 3.13884 D35 -3.12736 0.00003 -0.00229 -0.01863 -0.02021 3.13562 D36 0.00804 0.00002 -0.00298 -0.01547 -0.01802 -0.00998 D37 -1.31978 0.00030 0.01095 0.73239 0.73195 -0.58783 D38 0.64261 0.00011 0.00867 0.73233 0.67950 1.32211 D39 0.05744 -0.00007 -0.00671 -1.21403 -1.16504 -1.10760 D40 2.21591 -0.00022 -0.00845 -1.18834 -1.19078 1.02513 D41 -2.07016 -0.00015 -0.00828 -1.19713 -1.16770 3.04533 D42 1.01707 0.00012 -0.00572 0.05015 0.04939 1.06646 D43 3.12912 0.00007 -0.00669 0.05414 0.03725 -3.11682 D44 -1.13712 0.00019 -0.00462 0.03404 0.02257 -1.11455 D45 -1.01677 -0.00006 -0.00881 0.07733 0.09903 -0.91774 D46 1.09528 -0.00011 -0.00978 0.08131 0.08689 1.18217 D47 3.11223 0.00001 -0.00772 0.06122 0.07221 -3.09875 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460886 0.001800 NO RMS Displacement 0.347939 0.001200 NO Predicted change in Energy=-8.121476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885039 -1.023041 0.178774 2 6 0 1.624114 -1.397583 0.643644 3 6 0 0.531196 -0.512803 0.547023 4 6 0 0.726798 0.753821 -0.020306 5 6 0 2.000226 1.129827 -0.487908 6 6 0 3.075127 0.248984 -0.389611 7 1 0 3.722048 -1.715292 0.252267 8 1 0 1.482009 -2.381226 1.088648 9 1 0 2.148849 2.117806 -0.923344 10 1 0 4.058060 0.541358 -0.754302 11 8 0 -2.159141 -0.324996 -1.128354 12 8 0 -1.472158 1.434206 0.670082 13 16 0 -2.191366 -0.033288 0.307372 14 6 0 -0.383888 1.744805 -0.175646 15 1 0 -0.716928 1.775472 -1.235554 16 1 0 -0.115023 2.775055 0.146442 17 6 0 -0.807002 -0.943751 1.085565 18 1 0 -0.844513 -0.745616 2.175471 19 1 0 -0.966366 -2.033208 0.970650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.436499 1.409482 0.000000 4 C 2.802656 2.423746 1.401592 0.000000 5 C 2.421198 2.794579 2.434618 1.407712 0.000000 6 C 1.406145 2.425745 2.815881 2.430205 1.393183 7 H 1.088667 2.157648 3.422630 3.891316 3.406938 8 H 2.154305 1.088933 2.165272 3.410079 3.883499 9 H 3.409041 3.884425 3.420363 2.167525 1.089861 10 H 2.166553 3.411428 3.904289 3.417777 2.156836 11 O 5.257339 4.313170 3.174914 3.274181 4.452754 12 O 5.026391 4.196025 2.796322 2.403115 3.673015 13 S 5.173591 4.065989 2.774836 3.040164 4.422076 14 C 4.297961 3.818103 2.540950 1.496597 2.481876 15 H 4.775580 4.368081 3.157784 2.145912 2.891152 16 H 4.840140 4.547825 3.374623 2.195872 2.753808 17 C 3.802594 2.512286 1.505496 2.541110 3.828325 18 H 4.239496 2.977528 2.144440 3.088490 4.324745 19 H 4.059658 2.687292 2.175726 3.408273 4.575243 6 7 8 9 10 6 C 0.000000 7 H 2.165386 0.000000 8 H 3.411932 2.482091 0.000000 9 H 2.152988 4.306932 4.973337 0.000000 10 H 1.088411 2.493703 4.309756 2.481703 0.000000 11 O 5.317213 6.198986 4.732986 4.956621 6.288408 12 O 4.817209 6.088816 4.843533 4.014723 5.780082 13 S 5.319907 6.148223 4.429095 4.997933 6.364959 14 C 3.774658 5.386473 4.701504 2.667009 4.638321 15 H 4.174382 5.839824 5.245509 2.902988 4.955315 16 H 4.104320 5.907413 5.479553 2.588732 4.818232 17 C 4.320843 4.669256 2.702945 4.705943 5.409203 18 H 4.788785 5.049007 3.044521 5.173206 5.854494 19 H 4.836567 4.753775 2.475799 5.524735 5.903279 11 12 13 14 15 11 O 0.000000 12 O 2.607894 0.000000 13 S 1.465415 1.674025 0.000000 14 C 2.888469 1.412820 2.581066 0.000000 15 H 2.550184 2.078048 2.797535 1.111423 0.000000 16 H 3.926046 1.978355 3.496268 1.112405 1.808692 17 C 2.666941 2.503945 1.830571 2.999669 3.576294 18 H 3.580563 2.722455 2.410647 3.455739 4.243496 19 H 2.957452 3.516977 2.437261 3.990822 4.408582 16 17 18 19 16 H 0.000000 17 C 3.897475 0.000000 18 H 4.128468 1.108405 0.000000 19 H 4.952121 1.107031 1.767578 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950218 -0.833831 0.132976 2 6 0 -1.719469 -1.441623 -0.116351 3 6 0 -0.547592 -0.667688 -0.236229 4 6 0 -0.633359 0.725123 -0.105154 5 6 0 -1.876480 1.336221 0.145567 6 6 0 -3.029997 0.563950 0.263693 7 1 0 -3.849164 -1.440224 0.229833 8 1 0 -1.662477 -2.523829 -0.222915 9 1 0 -1.939243 2.420052 0.241320 10 1 0 -3.989434 1.038858 0.460114 11 8 0 2.097635 -0.188361 1.452881 12 8 0 1.641546 0.963273 -0.842077 13 16 0 2.200843 -0.369559 0.002379 14 6 0 0.564984 1.616472 -0.201448 15 1 0 0.868083 1.952450 0.813692 16 1 0 0.409105 2.510844 -0.844290 17 6 0 0.756596 -1.358627 -0.533237 18 1 0 0.845614 -1.519310 -1.626314 19 1 0 0.803792 -2.365186 -0.074838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709089 0.7488894 0.6345152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9085656818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.074003 -0.012280 0.001792 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741229740440E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626413 0.003632543 -0.001393057 2 6 -0.000103153 0.001009762 -0.000140603 3 6 -0.006073653 -0.005829010 0.003652533 4 6 0.009213690 0.001293492 -0.000801656 5 6 0.000192875 -0.001984325 0.001282037 6 6 -0.000840277 -0.004208057 0.001438011 7 1 -0.000227500 0.000302811 0.000093960 8 1 0.000108050 0.000212427 -0.000446693 9 1 -0.000313365 -0.000551042 -0.000100031 10 1 -0.000255696 -0.000260800 0.000313079 11 8 -0.000725240 0.003122953 -0.000165465 12 8 -0.012284877 0.013992661 -0.000954465 13 16 -0.002886619 -0.017494727 0.006921371 14 6 0.007649993 0.009649210 -0.003720033 15 1 -0.001490351 0.001375069 -0.001431599 16 1 0.001897185 -0.001101876 -0.000216934 17 6 0.006451100 -0.004978542 -0.003261452 18 1 -0.000082727 0.000599739 -0.000136023 19 1 0.001396975 0.001217711 -0.000932980 ------------------------------------------------------------------- Cartesian Forces: Max 0.017494727 RMS 0.004580377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013993221 RMS 0.002965536 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.19D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51954. Iteration 1 RMS(Cart)= 0.09266934 RMS(Int)= 0.06916080 Iteration 2 RMS(Cart)= 0.06301816 RMS(Int)= 0.01333032 Iteration 3 RMS(Cart)= 0.01315956 RMS(Int)= 0.00615827 Iteration 4 RMS(Cart)= 0.00022414 RMS(Int)= 0.00615535 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615535 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64862 0.00677 0.00570 0.00000 0.00734 2.65596 R7 2.84497 -0.00605 -0.01936 0.00000 -0.02451 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R9 2.82816 0.00993 0.00485 0.00000 0.00923 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.76923 -0.00048 -0.00674 0.00000 -0.00674 2.76249 R14 3.16345 0.01399 -0.00324 0.00000 -0.00229 3.16116 R15 2.66984 0.01394 0.01806 0.00000 0.02325 2.69309 R16 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45717 R17 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R18 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R19 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R20 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08971 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00054 0.00088 0.00000 0.00140 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00089 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07719 -0.00436 0.00956 0.00000 0.00090 2.07809 A9 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12157 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A11 2.13748 0.00020 0.00026 0.00000 0.01863 2.15611 A12 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.97573 0.00052 0.09345 0.00000 0.12702 2.10275 A20 1.95771 -0.00412 0.00042 0.00000 -0.00138 1.95634 A21 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A22 1.58979 0.00322 0.05782 0.00000 0.07461 1.66440 A23 1.94331 -0.00358 0.04835 0.00000 0.07960 2.02290 A24 1.91733 0.00012 0.01811 0.00000 0.01172 1.92905 A25 1.98650 0.00106 -0.03012 0.00000 -0.03834 1.94815 A26 1.92422 0.00070 -0.05331 0.00000 -0.06284 1.86138 A27 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A28 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A29 1.95818 0.00144 -0.02249 0.00000 -0.01894 1.93924 A30 1.90780 -0.00093 0.01484 0.00000 0.01539 1.92319 A31 1.95253 -0.00092 0.00380 0.00000 0.00151 1.95405 A32 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A33 1.91397 0.00049 -0.00221 0.00000 -0.00468 1.90929 A34 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 D1 0.00280 -0.00007 -0.00895 0.00000 -0.00888 -0.00608 D2 -3.13521 -0.00022 -0.01226 0.00000 -0.01262 3.13535 D3 -3.13532 -0.00003 -0.00762 0.00000 -0.00741 3.14045 D4 0.00985 -0.00018 -0.01093 0.00000 -0.01115 -0.00130 D5 -0.00194 0.00004 0.00333 0.00000 0.00361 0.00167 D6 -3.13954 0.00008 0.00416 0.00000 0.00414 -3.13540 D7 3.13619 0.00000 0.00199 0.00000 0.00213 3.13832 D8 -0.00141 0.00004 0.00282 0.00000 0.00267 0.00125 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12012 -0.00016 -0.01266 0.00000 -0.01354 -3.13366 D11 3.13510 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01790 -0.00001 -0.00936 0.00000 -0.00981 0.00809 D13 0.00220 0.00013 0.00518 0.00000 0.00585 0.00805 D14 3.12767 -0.00082 0.02842 0.00000 0.03047 -3.12505 D15 3.11868 0.00015 0.02287 0.00000 0.02402 -3.14048 D16 -0.03903 -0.00080 0.04611 0.00000 0.04865 0.00962 D17 -2.73762 -0.00076 0.16261 0.00000 0.16610 -2.57152 D18 1.46234 0.00010 0.16314 0.00000 0.16333 1.62567 D19 -0.57801 0.00027 0.14606 0.00000 0.14707 -0.43094 D20 0.42905 -0.00084 0.14491 0.00000 0.14793 0.57698 D21 -1.65417 0.00003 0.14544 0.00000 0.14516 -1.50901 D22 2.58866 0.00020 0.12836 0.00000 0.12890 2.71757 D23 -0.00139 -0.00016 -0.01081 0.00000 -0.01115 -0.01254 D24 -3.13575 -0.00044 -0.01448 0.00000 -0.01438 3.13305 D25 -3.12767 0.00075 -0.03297 0.00000 -0.03441 3.12110 D26 0.02116 0.00047 -0.03664 0.00000 -0.03765 -0.01649 D27 0.32828 0.00025 -0.38772 0.00000 -0.38728 -0.05900 D28 -1.80843 0.00169 -0.36617 0.00000 -0.37050 -2.17893 D29 2.33972 0.00124 -0.36324 0.00000 -0.36019 1.97953 D30 -2.82901 -0.00071 -0.36490 0.00000 -0.36328 3.09089 D31 1.31746 0.00073 -0.34336 0.00000 -0.34650 0.97096 D32 -0.81758 0.00028 -0.34043 0.00000 -0.33620 -1.15377 D33 0.00124 0.00008 0.00659 0.00000 0.00643 0.00767 D34 3.13884 0.00004 0.00577 0.00000 0.00590 -3.13845 D35 3.13562 0.00036 0.01026 0.00000 0.00966 -3.13791 D36 -0.00998 0.00032 0.00943 0.00000 0.00913 -0.00085 D37 -0.58783 -0.00560 -0.33282 0.00000 -0.33139 -0.91922 D38 1.32211 -0.00472 -0.30474 0.00000 -0.29551 1.02659 D39 -1.10760 0.00573 0.51925 0.00000 0.51450 -0.59310 D40 1.02513 0.00394 0.53531 0.00000 0.53745 1.56258 D41 3.04533 0.00500 0.52297 0.00000 0.51890 -2.71895 D42 1.06646 -0.00043 -0.01701 0.00000 -0.01822 1.04823 D43 -3.11682 -0.00131 -0.01017 0.00000 -0.00827 -3.12509 D44 -1.11455 -0.00064 -0.00476 0.00000 -0.00344 -1.11799 D45 -0.91774 0.00278 -0.03989 0.00000 -0.04504 -0.96278 D46 1.18217 0.00190 -0.03305 0.00000 -0.03509 1.14708 D47 -3.09875 0.00257 -0.02765 0.00000 -0.03025 -3.12901 Item Value Threshold Converged? Maximum Force 0.013993 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.712386 0.001800 NO RMS Displacement 0.158789 0.001200 NO Predicted change in Energy=-3.820894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859885 -1.040664 0.139488 2 6 0 1.609136 -1.394346 0.643821 3 6 0 0.528251 -0.494838 0.577599 4 6 0 0.718506 0.769884 -0.005191 5 6 0 1.981158 1.113248 -0.521237 6 6 0 3.047184 0.218457 -0.446792 7 1 0 3.689727 -1.743249 0.196529 8 1 0 1.466336 -2.375669 1.093226 9 1 0 2.130416 2.089935 -0.981062 10 1 0 4.021206 0.494493 -0.846344 11 8 0 -2.057682 -0.630660 -1.192094 12 8 0 -1.648422 1.414912 0.364401 13 16 0 -2.170157 -0.164743 0.188946 14 6 0 -0.361845 1.807715 -0.106134 15 1 0 -0.493733 2.131342 -1.160458 16 1 0 -0.136717 2.695940 0.523420 17 6 0 -0.792704 -0.906128 1.137561 18 1 0 -0.883803 -0.569502 2.188955 19 1 0 -0.909660 -2.005596 1.156278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.434417 1.407769 0.000000 4 C 2.807939 2.428648 1.405476 0.000000 5 C 2.418276 2.789944 2.429880 1.406588 0.000000 6 C 1.401496 2.420445 2.811261 2.433479 1.393773 7 H 1.088815 2.156539 3.420333 3.896753 3.404993 8 H 2.152634 1.088738 2.164116 3.414714 3.878669 9 H 3.404176 3.879716 3.417223 2.165260 1.089787 10 H 2.162692 3.406814 3.899631 3.419240 2.156467 11 O 5.111133 4.171254 3.136449 3.328286 4.450112 12 O 5.138606 4.310649 2.903533 2.480929 3.748227 13 S 5.105978 4.000237 2.746165 3.042300 4.401254 14 C 4.307335 3.834109 2.561545 1.501480 2.478761 15 H 4.795647 4.484189 3.310908 2.158178 2.751400 16 H 4.805126 4.448925 3.259782 2.172677 2.842818 17 C 3.788886 2.500194 1.492528 2.529556 3.811010 18 H 4.293892 3.046728 2.143814 3.029129 4.287748 19 H 4.021745 2.642078 2.164451 3.420998 4.571441 6 7 8 9 10 6 C 0.000000 7 H 2.162179 0.000000 8 H 3.405910 2.479413 0.000000 9 H 2.151357 4.302497 4.968430 0.000000 10 H 1.088373 2.490974 4.304314 2.477634 0.000000 11 O 5.228397 6.016548 4.548235 4.998634 6.191800 12 O 4.913070 6.204676 4.959980 4.067622 5.870073 13 S 5.269881 6.068771 4.350861 4.994739 6.311845 14 C 3.776674 5.395942 4.720318 2.656410 4.635040 15 H 4.087363 5.861331 5.406857 2.630599 4.812755 16 H 4.149271 5.869832 5.349361 2.787579 4.900096 17 C 4.303441 4.656018 2.695325 4.691438 5.391785 18 H 4.797989 5.124902 3.160065 5.119290 5.865512 19 H 4.813820 4.705774 2.405470 5.530250 5.879998 11 12 13 14 15 11 O 0.000000 12 O 2.602794 0.000000 13 S 1.461848 1.672812 0.000000 14 C 3.162411 1.425123 2.692146 0.000000 15 H 3.174207 2.042492 3.146950 1.110733 0.000000 16 H 4.207061 1.987856 3.525657 1.111739 1.811540 17 C 2.665210 2.591767 1.829453 3.016183 3.820536 18 H 3.579556 2.802060 2.412172 3.345300 4.320333 19 H 2.953515 3.587856 2.431733 4.054025 4.759676 16 17 18 19 16 H 0.000000 17 C 3.712463 0.000000 18 H 3.741023 1.107721 0.000000 19 H 4.806494 1.105829 1.769027 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910449 -0.871317 0.138562 2 6 0 -1.681528 -1.436754 -0.198855 3 6 0 -0.536448 -0.630772 -0.343768 4 6 0 -0.639957 0.756508 -0.143517 5 6 0 -1.881742 1.316161 0.207552 6 6 0 -3.011500 0.511377 0.343835 7 1 0 -3.790381 -1.503325 0.247204 8 1 0 -1.606071 -2.512060 -0.351739 9 1 0 -1.964178 2.390390 0.371478 10 1 0 -3.968600 0.954197 0.612959 11 8 0 1.999388 -0.441622 1.492279 12 8 0 1.775579 1.108828 -0.586313 13 16 0 2.171884 -0.390180 0.041556 14 6 0 0.514535 1.704699 -0.293598 15 1 0 0.651824 2.300999 0.633390 16 1 0 0.369248 2.394149 -1.153549 17 6 0 0.759060 -1.271754 -0.715845 18 1 0 0.894456 -1.250275 -1.815050 19 1 0 0.792001 -2.337733 -0.423506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760797 0.7572001 0.6364810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8998921244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027596 -0.004439 0.000683 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034197 0.005759 -0.001001 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776509387949E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530821 0.000884002 -0.000442563 2 6 -0.000023574 0.000318535 -0.000126751 3 6 -0.001825817 -0.001042806 0.000614470 4 6 0.001923338 -0.000574076 0.002071674 5 6 -0.000025205 -0.000354998 0.000570219 6 6 -0.000333708 -0.001155416 0.000251962 7 1 -0.000068504 0.000080111 0.000028556 8 1 0.000031614 0.000015979 -0.000135809 9 1 -0.000105340 -0.000120379 -0.000074072 10 1 -0.000077205 -0.000059274 0.000081083 11 8 -0.000210982 0.000608833 -0.000109455 12 8 -0.002231349 0.003891940 0.000235709 13 16 0.000531854 -0.004154463 0.001276643 14 6 0.000705373 0.001538635 -0.002173467 15 1 -0.000354609 0.000423465 -0.000735214 16 1 0.000286137 -0.000197514 0.000246395 17 6 0.002007264 -0.000657976 -0.001300545 18 1 -0.000069553 0.000291232 0.000070537 19 1 0.000371088 0.000264172 -0.000349372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154463 RMS 0.001120085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003602701 RMS 0.000723719 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05873 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23069 Eigenvalues --- 0.24279 0.24713 0.32493 0.32543 0.32889 Eigenvalues --- 0.33161 0.33230 0.34856 0.34900 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39554 0.41448 Eigenvalues --- 0.43923 0.45746 0.46104 0.46437 0.50147 Eigenvalues --- 0.91977 RFO step: Lambda=-1.86090485D-04 EMin= 2.76910794D-04 Quartic linear search produced a step of -0.10393. Iteration 1 RMS(Cart)= 0.01814518 RMS(Int)= 0.00053676 Iteration 2 RMS(Cart)= 0.00027983 RMS(Int)= 0.00049242 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 R14 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16818 R15 2.69309 0.00235 0.00120 0.00110 0.00274 2.69583 R16 3.45717 -0.00032 0.00056 -0.00261 -0.00238 3.45479 R17 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R18 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R19 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R20 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08807 A7 2.08351 0.00015 0.00039 0.00000 0.00042 2.08393 A8 2.07809 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12157 0.00085 -0.00221 0.00549 0.00391 2.12548 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00380 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09039 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 2.10275 -0.00162 0.00549 -0.01726 -0.00903 2.09372 A20 1.95634 -0.00078 0.00023 -0.00444 -0.00438 1.95196 A21 1.87839 0.00017 -0.00002 0.00121 0.00126 1.87965 A22 1.66440 0.00129 0.00381 -0.00109 0.00410 1.66850 A23 2.02290 -0.00096 0.00140 -0.00824 -0.00435 2.01856 A24 1.92905 0.00050 0.00241 -0.00052 0.00141 1.93047 A25 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94740 A26 1.86138 0.00054 -0.00413 0.00966 0.00474 1.86612 A27 1.78857 0.00003 0.00203 -0.00393 -0.00272 1.78586 A28 1.90581 0.00003 0.00018 0.00153 0.00186 1.90766 A29 1.93924 0.00004 -0.00253 0.00629 0.00403 1.94327 A30 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92181 A31 1.95405 -0.00040 0.00060 -0.00325 -0.00283 1.95121 A32 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A33 1.90929 0.00027 0.00004 0.00034 0.00023 1.90951 A34 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 D1 -0.00608 -0.00001 -0.00087 0.00339 0.00253 -0.00355 D2 3.13535 -0.00015 -0.00114 0.00272 0.00157 3.13692 D3 3.14045 0.00003 -0.00075 0.00206 0.00132 -3.14141 D4 -0.00130 -0.00010 -0.00103 0.00139 0.00035 -0.00095 D5 0.00167 0.00003 0.00029 -0.00155 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00130 -0.00091 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00022 -0.00003 3.13828 D8 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00108 -0.00061 0.00057 D10 -3.13366 -0.00030 -0.00113 0.00402 0.00285 -3.13081 D11 -3.14026 0.00010 0.00078 -0.00041 0.00036 -3.13990 D12 0.00809 -0.00016 -0.00085 0.00469 0.00382 0.01190 D13 0.00805 0.00005 0.00043 -0.00303 -0.00258 0.00547 D14 -3.12505 -0.00048 0.00252 -0.02381 -0.02118 3.13696 D15 -3.14048 0.00032 0.00208 -0.00831 -0.00617 3.13654 D16 0.00962 -0.00022 0.00417 -0.02909 -0.02477 -0.01516 D17 -2.57152 -0.00007 0.01527 -0.02816 -0.01267 -2.58420 D18 1.62567 0.00013 0.01566 -0.02732 -0.01167 1.61400 D19 -0.43094 0.00003 0.01393 -0.02548 -0.01149 -0.44243 D20 0.57698 -0.00034 0.01361 -0.02292 -0.00912 0.56786 D21 -1.50901 -0.00014 0.01401 -0.02208 -0.00812 -1.51713 D22 2.71757 -0.00024 0.01228 -0.02024 -0.00794 2.70963 D23 -0.01254 -0.00003 -0.00100 0.00489 0.00388 -0.00866 D24 3.13305 -0.00021 -0.00140 -0.00116 -0.00254 3.13050 D25 3.12110 0.00047 -0.00302 0.02435 0.02123 -3.14085 D26 -0.01649 0.00029 -0.00342 0.01830 0.01481 -0.00168 D27 -0.05900 0.00106 -0.03731 0.09075 0.05348 -0.00551 D28 -2.17893 0.00066 -0.03474 0.08435 0.04925 -2.12968 D29 1.97953 0.00035 -0.03523 0.08141 0.04641 2.02594 D30 3.09089 0.00055 -0.03524 0.07047 0.03534 3.12623 D31 0.97096 0.00014 -0.03267 0.06407 0.03111 1.00206 D32 -1.15377 -0.00016 -0.03316 0.06112 0.02827 -1.12551 D33 0.00767 0.00000 0.00065 -0.00259 -0.00196 0.00572 D34 -3.13845 -0.00003 0.00054 -0.00285 -0.00230 -3.14075 D35 -3.13791 0.00018 0.00105 0.00344 0.00445 -3.13346 D36 -0.00085 0.00015 0.00094 0.00319 0.00411 0.00326 D37 -0.91922 -0.00103 -0.03214 0.04153 0.00950 -0.90972 D38 1.02659 -0.00044 -0.03025 0.04120 0.01168 1.03828 D39 -0.59310 0.00018 0.05040 -0.09267 -0.04267 -0.63577 D40 1.56258 0.00060 0.05123 -0.09142 -0.04010 1.52248 D41 -2.71895 0.00084 0.05069 -0.08773 -0.03741 -2.75637 D42 1.04823 -0.00028 -0.00151 0.01263 0.01104 1.05927 D43 -3.12509 -0.00027 -0.00117 0.01142 0.01040 -3.11469 D44 -1.11799 0.00001 -0.00060 0.01221 0.01172 -1.10627 D45 -0.96278 0.00001 -0.00330 0.01755 0.01382 -0.94896 D46 1.14708 0.00002 -0.00297 0.01634 0.01318 1.16026 D47 -3.12901 0.00030 -0.00239 0.01713 0.01450 -3.11451 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085718 0.001800 NO RMS Displacement 0.018127 0.001200 NO Predicted change in Energy=-9.245735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859506 -1.040978 0.140043 2 6 0 1.607920 -1.395392 0.639460 3 6 0 0.528308 -0.494822 0.576048 4 6 0 0.720325 0.772316 0.001789 5 6 0 1.985283 1.117688 -0.505952 6 6 0 3.049822 0.221309 -0.435783 7 1 0 3.688070 -1.745164 0.193860 8 1 0 1.462980 -2.379296 1.082389 9 1 0 2.135764 2.096005 -0.961703 10 1 0 4.025091 0.498725 -0.831025 11 8 0 -2.081338 -0.612040 -1.176361 12 8 0 -1.642218 1.424353 0.383248 13 16 0 -2.172416 -0.156669 0.209997 14 6 0 -0.363849 1.806461 -0.121602 15 1 0 -0.509303 2.095979 -1.185258 16 1 0 -0.133497 2.713917 0.478060 17 6 0 -0.787830 -0.911457 1.134938 18 1 0 -0.872077 -0.589516 2.191863 19 1 0 -0.903461 -2.010889 1.136902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393376 0.000000 3 C 2.433695 1.407341 0.000000 4 C 2.807712 2.427635 1.404381 0.000000 5 C 2.416902 2.787462 2.427693 1.406130 0.000000 6 C 1.400415 2.418461 2.809747 2.433441 1.393436 7 H 1.088712 2.155905 3.419579 3.896423 3.403696 8 H 2.151604 1.088697 2.163616 3.413487 3.876149 9 H 3.402691 3.877137 3.414817 2.164239 1.089705 10 H 2.161538 3.404809 3.898010 3.419050 2.156293 11 O 5.131164 4.185866 3.145621 3.339730 4.469767 12 O 5.138338 4.310453 2.903719 2.480377 3.747463 13 S 5.109514 4.001227 2.746316 3.045377 4.407157 14 C 4.308872 3.836529 2.564871 1.503367 2.478014 15 H 4.790177 4.472349 3.300164 2.161746 2.764321 16 H 4.813684 4.465983 3.277742 2.173858 2.829392 17 C 3.782810 2.493855 1.489350 2.528568 3.807901 18 H 4.282347 3.034761 2.140305 3.030967 4.284538 19 H 4.011780 2.633119 2.159392 3.416342 4.564187 6 7 8 9 10 6 C 0.000000 7 H 2.161210 0.000000 8 H 3.403831 2.478434 0.000000 9 H 2.150948 4.301111 4.965810 0.000000 10 H 1.088267 2.489782 4.302159 2.477485 0.000000 11 O 5.250879 6.037181 4.559313 5.016326 6.216231 12 O 4.912572 6.204327 4.959717 4.066098 5.869380 13 S 5.275573 6.071975 4.349396 5.000783 6.318414 14 C 3.776846 5.397370 4.723077 2.652860 4.634247 15 H 4.091879 5.854425 5.390752 2.654497 4.820521 16 H 4.145085 5.879503 5.371664 2.757586 4.890259 17 C 4.298593 4.649127 2.687649 4.689150 5.386820 18 H 4.789912 5.111016 3.144318 5.118995 5.856994 19 H 4.804632 4.694901 2.395566 5.523368 5.870393 11 12 13 14 15 11 O 0.000000 12 O 2.602326 0.000000 13 S 1.462070 1.676531 0.000000 14 C 3.148242 1.426572 2.689749 0.000000 15 H 3.131252 2.048118 3.128435 1.111908 0.000000 16 H 4.194423 1.987009 3.531191 1.111816 1.813754 17 C 2.665505 2.598273 1.828196 3.024191 3.808616 18 H 3.578792 2.814227 2.409570 3.369143 4.329946 19 H 2.948789 3.593694 2.430541 4.055511 4.734358 16 17 18 19 16 H 0.000000 17 C 3.742055 0.000000 18 H 3.794113 1.108076 0.000000 19 H 4.832256 1.105497 1.770375 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912586 -0.871017 0.141831 2 6 0 -1.682901 -1.436981 -0.188406 3 6 0 -0.538117 -0.631651 -0.335112 4 6 0 -0.642274 0.755872 -0.144805 5 6 0 -1.886148 1.316440 0.195402 6 6 0 -3.015453 0.512183 0.335062 7 1 0 -3.792079 -1.503000 0.253112 8 1 0 -1.606227 -2.513239 -0.333493 9 1 0 -1.969025 2.391333 0.354126 10 1 0 -3.973675 0.956099 0.597881 11 8 0 2.020469 -0.431988 1.483870 12 8 0 1.770603 1.109748 -0.597648 13 16 0 2.173174 -0.391686 0.030356 14 6 0 0.516265 1.705597 -0.270988 15 1 0 0.663296 2.271397 0.674841 16 1 0 0.368531 2.421790 -1.108470 17 6 0 0.752229 -1.278336 -0.702492 18 1 0 0.881455 -1.272778 -1.802993 19 1 0 0.782266 -2.339328 -0.393433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821185 0.7561075 0.6347132 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8681942200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000947 -0.000909 -0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777922873734E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113974 0.000213277 -0.000173911 2 6 0.000183216 -0.000351314 0.000160792 3 6 -0.000731934 -0.000683324 0.000560120 4 6 0.000921827 0.000628256 0.000426811 5 6 0.000105415 0.000103054 -0.000059957 6 6 0.000173883 -0.000361690 -0.000014216 7 1 0.000014138 -0.000036213 0.000006065 8 1 0.000023883 -0.000089040 -0.000086071 9 1 0.000023910 0.000042132 0.000024685 10 1 0.000013977 0.000038953 0.000031991 11 8 -0.000064074 0.000625696 -0.000074321 12 8 -0.001142125 0.002959501 -0.000399498 13 16 -0.000028751 -0.003188497 0.001151858 14 6 0.000375983 0.000754849 -0.001043582 15 1 -0.000219868 -0.000018062 0.000058276 16 1 0.000242718 -0.000153619 0.000000438 17 6 0.000163415 -0.000510093 -0.000619268 18 1 -0.000137230 0.000131150 0.000222665 19 1 -0.000032357 -0.000105017 -0.000172876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188497 RMS 0.000701815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628552 RMS 0.000419079 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.25D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6066D-01 4.1758D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10724 0.12134 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19912 0.21148 0.22000 0.22702 0.22965 Eigenvalues --- 0.24433 0.24701 0.31928 0.32502 0.32653 Eigenvalues --- 0.33169 0.33298 0.33802 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37180 0.39712 0.41563 Eigenvalues --- 0.42613 0.44730 0.45814 0.46175 0.54856 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56618406D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98068 -0.98068 Iteration 1 RMS(Cart)= 0.03868120 RMS(Int)= 0.00097915 Iteration 2 RMS(Cart)= 0.00117512 RMS(Int)= 0.00031056 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00031056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00145 -0.00043 2.64597 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00236 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00239 0.00009 2.65399 R7 2.81446 -0.00014 -0.00589 0.00399 -0.00174 2.81273 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00396 2.84491 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.76291 -0.00013 0.00041 0.00006 0.00047 2.76338 R14 3.16818 0.00263 0.00689 0.00767 0.01466 3.18285 R15 2.69583 0.00131 0.00268 0.00098 0.00349 2.69932 R16 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44972 R17 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10222 R18 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10128 R19 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R20 2.08909 0.00011 -0.00062 0.00146 0.00085 2.08993 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00059 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08807 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00105 2.08288 A8 2.07372 -0.00019 -0.00428 -0.00149 -0.00516 2.06856 A9 2.12548 0.00034 0.00384 0.00301 0.00615 2.13164 A10 2.08549 -0.00025 -0.00117 0.00064 -0.00033 2.08516 A11 2.15991 0.00020 0.00372 0.00139 0.00379 2.16369 A12 2.03775 0.00005 -0.00256 -0.00207 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00040 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 2.09372 -0.00079 -0.00886 -0.00633 -0.01622 2.07749 A20 1.95196 -0.00077 -0.00429 -0.01033 -0.01443 1.93753 A21 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A22 1.66850 0.00082 0.00402 0.00522 0.00855 1.67705 A23 2.01856 -0.00016 -0.00426 -0.00054 -0.00638 2.01217 A24 1.93047 0.00011 0.00139 -0.00249 -0.00088 1.92959 A25 1.94740 -0.00012 -0.00074 -0.00007 -0.00033 1.94707 A26 1.86612 0.00013 0.00465 0.00073 0.00594 1.87206 A27 1.78586 -0.00002 -0.00266 0.00130 -0.00096 1.78490 A28 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A29 1.94327 0.00000 0.00395 0.00704 0.01060 1.95387 A30 1.92181 0.00011 -0.00136 -0.00055 -0.00177 1.92004 A31 1.95121 -0.00003 -0.00278 0.00021 -0.00248 1.94873 A32 1.88078 -0.00022 -0.00210 -0.00346 -0.00559 1.87519 A33 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90633 A34 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 D1 -0.00355 -0.00003 0.00249 0.00168 0.00415 0.00060 D2 3.13692 -0.00010 0.00154 -0.00076 0.00076 3.13768 D3 -3.14141 0.00000 0.00129 0.00039 0.00167 -3.13974 D4 -0.00095 -0.00007 0.00034 -0.00205 -0.00171 -0.00266 D5 0.00042 -0.00001 -0.00123 -0.00375 -0.00498 -0.00456 D6 -3.13631 0.00001 -0.00089 -0.00353 -0.00441 -3.14072 D7 3.13828 -0.00004 -0.00003 -0.00246 -0.00251 3.13578 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00194 -0.00038 D9 0.00057 0.00003 -0.00059 0.00302 0.00246 0.00302 D10 -3.13081 -0.00016 0.00279 0.00456 0.00730 -3.12352 D11 -3.13990 0.00010 0.00036 0.00546 0.00584 -3.13405 D12 0.01190 -0.00009 0.00374 0.00700 0.01069 0.02259 D13 0.00547 0.00001 -0.00253 -0.00560 -0.00814 -0.00267 D14 3.13696 -0.00025 -0.02077 -0.01050 -0.03146 3.10550 D15 3.13654 0.00020 -0.00605 -0.00722 -0.01323 3.12331 D16 -0.01516 -0.00006 -0.02430 -0.01212 -0.03655 -0.05171 D17 -2.58420 -0.00012 -0.01243 -0.02219 -0.03482 -2.61902 D18 1.61400 0.00008 -0.01145 -0.02201 -0.03346 1.58054 D19 -0.44243 -0.00006 -0.01127 -0.02168 -0.03304 -0.47547 D20 0.56786 -0.00032 -0.00894 -0.02057 -0.02979 0.53807 D21 -1.51713 -0.00012 -0.00796 -0.02040 -0.02843 -1.54556 D22 2.70963 -0.00026 -0.00778 -0.02007 -0.02801 2.68162 D23 -0.00866 -0.00005 0.00380 0.00357 0.00738 -0.00129 D24 3.13050 -0.00004 -0.00250 0.00484 0.00235 3.13285 D25 -3.14085 0.00019 0.02082 0.00812 0.02895 -3.11190 D26 -0.00168 0.00020 0.01452 0.00939 0.02392 0.02224 D27 -0.00551 0.00057 0.05245 0.04421 0.09676 0.09124 D28 -2.12968 0.00042 0.04830 0.04562 0.09425 -2.03543 D29 2.02594 0.00035 0.04551 0.04549 0.09096 2.11690 D30 3.12623 0.00032 0.03466 0.03945 0.07408 -3.08287 D31 1.00206 0.00017 0.03051 0.04086 0.07157 1.07364 D32 -1.12551 0.00010 0.02772 0.04072 0.06829 -1.05721 D33 0.00572 0.00005 -0.00192 0.00112 -0.00079 0.00492 D34 -3.14075 0.00003 -0.00226 0.00091 -0.00135 3.14108 D35 -3.13346 0.00005 0.00436 -0.00015 0.00423 -3.12923 D36 0.00326 0.00003 0.00403 -0.00036 0.00367 0.00693 D37 -0.90972 -0.00071 0.00932 0.00509 0.01438 -0.89534 D38 1.03828 -0.00032 0.01146 0.00587 0.01691 1.05518 D39 -0.63577 0.00027 -0.04185 -0.03643 -0.07784 -0.71361 D40 1.52248 0.00041 -0.03933 -0.03948 -0.07874 1.44373 D41 -2.75637 0.00051 -0.03669 -0.03696 -0.07329 -2.82966 D42 1.05927 -0.00023 0.01083 0.01317 0.02398 1.08325 D43 -3.11469 -0.00024 0.01020 0.01452 0.02458 -3.09011 D44 -1.10627 -0.00023 0.01149 0.01065 0.02210 -1.08417 D45 -0.94896 0.00023 0.01355 0.02201 0.03561 -0.91335 D46 1.16026 0.00023 0.01292 0.02336 0.03621 1.19647 D47 -3.11451 0.00023 0.01422 0.01950 0.03373 -3.08078 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.180145 0.001800 NO RMS Displacement 0.038594 0.001200 NO Predicted change in Energy=-1.000346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864489 -1.039261 0.144038 2 6 0 1.609667 -1.398343 0.632240 3 6 0 0.528695 -0.497304 0.570997 4 6 0 0.723677 0.774098 0.007134 5 6 0 1.994101 1.126252 -0.483016 6 6 0 3.059223 0.230064 -0.414012 7 1 0 3.692403 -1.744570 0.195057 8 1 0 1.462311 -2.387954 1.061967 9 1 0 2.147168 2.108955 -0.928691 10 1 0 4.037745 0.513397 -0.796946 11 8 0 -2.139851 -0.564954 -1.138687 12 8 0 -1.626031 1.445835 0.421504 13 16 0 -2.182498 -0.135495 0.258498 14 6 0 -0.366550 1.800052 -0.151744 15 1 0 -0.543509 2.018528 -1.228074 16 1 0 -0.120711 2.743623 0.382731 17 6 0 -0.784120 -0.923424 1.128102 18 1 0 -0.853683 -0.636863 2.197657 19 1 0 -0.905445 -2.022106 1.092155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.435559 1.408589 0.000000 4 C 2.808930 2.428010 1.404429 0.000000 5 C 2.416654 2.786604 2.427816 1.406498 0.000000 6 C 1.400188 2.418174 2.811206 2.434772 1.393700 7 H 1.088809 2.156105 3.421411 3.897735 3.403767 8 H 2.151202 1.088903 2.165005 3.414209 3.875489 9 H 3.402434 3.876409 3.414836 2.164241 1.089845 10 H 2.161649 3.404833 3.899515 3.420169 2.156531 11 O 5.187848 4.229610 3.169973 3.362403 4.514381 12 O 5.139791 4.313177 2.905336 2.478722 3.745083 13 S 5.128544 4.014346 2.753021 3.055551 4.425587 14 C 4.311473 3.840546 2.569369 1.505463 2.477180 15 H 4.779876 4.446565 3.273482 2.163355 2.791188 16 H 4.824790 4.495814 3.310707 2.175567 2.799614 17 C 3.780760 2.490309 1.488431 2.532114 3.809905 18 H 4.266624 3.016368 2.139269 3.045861 4.290042 19 H 4.009652 2.631803 2.157170 3.413219 4.560776 6 7 8 9 10 6 C 0.000000 7 H 2.161264 0.000000 8 H 3.403331 2.477657 0.000000 9 H 2.151039 4.301188 4.965273 0.000000 10 H 1.088311 2.490331 4.301890 2.477387 0.000000 11 O 5.309197 6.097995 4.598018 5.056918 6.280312 12 O 4.912005 6.206102 4.964472 4.061993 5.867915 13 S 5.297315 6.091601 4.359330 5.019261 6.342432 14 C 3.777509 5.399974 4.728342 2.649123 4.633529 15 H 4.103776 5.842016 5.355808 2.708792 4.841403 16 H 4.130952 5.892278 5.412984 2.695535 4.863980 17 C 4.298830 4.645870 2.682475 4.692352 5.387081 18 H 4.783641 5.089629 3.117681 5.130174 5.849515 19 H 4.802021 4.692761 2.396043 5.519776 5.867930 11 12 13 14 15 11 O 0.000000 12 O 2.596435 0.000000 13 S 1.462320 1.684289 0.000000 14 C 3.116392 1.428417 2.685573 0.000000 15 H 3.038202 2.054492 3.088040 1.112444 0.000000 16 H 4.163931 1.987900 3.543405 1.111948 1.816374 17 C 2.665490 2.611797 1.825514 3.038040 3.776842 18 H 3.576394 2.844094 2.403634 3.419874 4.345451 19 H 2.936615 3.604945 2.425932 4.055438 4.673455 16 17 18 19 16 H 0.000000 17 C 3.800385 0.000000 18 H 3.906264 1.109462 0.000000 19 H 4.881727 1.105945 1.773052 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923354 -0.870070 0.146205 2 6 0 -1.690479 -1.440542 -0.164342 3 6 0 -0.542696 -0.637558 -0.312432 4 6 0 -0.648272 0.752277 -0.140286 5 6 0 -1.897292 1.317776 0.173394 6 6 0 -3.028718 0.516104 0.313380 7 1 0 -3.803560 -1.500783 0.259984 8 1 0 -1.612906 -2.519414 -0.289751 9 1 0 -1.981470 2.394996 0.315783 10 1 0 -3.989911 0.964771 0.556745 11 8 0 2.072581 -0.401473 1.463328 12 8 0 1.756327 1.111459 -0.622937 13 16 0 2.180962 -0.392582 0.005058 14 6 0 0.516498 1.701871 -0.229732 15 1 0 0.685942 2.205388 0.747658 16 1 0 0.358913 2.468544 -1.019547 17 6 0 0.744179 -1.295833 -0.667471 18 1 0 0.860568 -1.331947 -1.770220 19 1 0 0.776572 -2.344278 -0.317002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973471 0.7513030 0.6292351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6238391454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003397 -0.002083 -0.000563 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168181512E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114143 0.000132968 0.000215970 2 6 -0.000062684 0.000123506 -0.000052487 3 6 0.000660116 -0.000548121 0.000398925 4 6 0.000342817 0.000736275 -0.000933832 5 6 0.000129289 -0.000193075 -0.000224530 6 6 -0.000085877 0.000064710 0.000046462 7 1 -0.000047318 -0.000016111 -0.000038237 8 1 -0.000005177 0.000101740 -0.000007870 9 1 0.000062675 0.000014857 0.000138904 10 1 -0.000019416 0.000022707 0.000035729 11 8 0.000004799 0.000307980 -0.000263886 12 8 0.000183967 0.001086774 -0.000814363 13 16 -0.000121839 -0.000737434 0.000778634 14 6 -0.000255868 -0.000378001 0.000543404 15 1 -0.000026440 -0.000130472 0.000510068 16 1 -0.000105525 -0.000269107 -0.000239940 17 6 -0.000652790 0.000036144 -0.000026867 18 1 0.000159589 -0.000193030 -0.000040900 19 1 -0.000046176 -0.000162310 -0.000025184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086774 RMS 0.000358758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614546 RMS 0.000185905 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 4.3838D-01 8.3113D-01 Trust test= 1.24D+00 RLast= 2.77D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00683 0.01242 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04426 0.05713 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14758 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19670 0.21354 0.22000 0.22727 0.23091 Eigenvalues --- 0.24524 0.24665 0.31757 0.32507 0.32751 Eigenvalues --- 0.33174 0.33444 0.34831 0.34885 0.34938 Eigenvalues --- 0.35006 0.35044 0.38010 0.41474 0.41538 Eigenvalues --- 0.42784 0.44538 0.45835 0.46286 0.55641 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.19255680D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34274 -0.37070 0.02796 Iteration 1 RMS(Cart)= 0.03425995 RMS(Int)= 0.00081694 Iteration 2 RMS(Cart)= 0.00096071 RMS(Int)= 0.00025848 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00025848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00013 -0.00105 -0.00085 2.63250 R2 2.64597 0.00000 -0.00009 -0.00028 -0.00025 2.64572 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R4 2.66185 -0.00035 0.00083 -0.00147 -0.00068 2.66117 R5 2.05773 -0.00009 0.00014 -0.00035 -0.00022 2.05751 R6 2.65399 0.00061 0.00009 -0.00079 -0.00089 2.65309 R7 2.81273 0.00060 -0.00043 0.00111 0.00084 2.81356 R8 2.65790 0.00002 0.00026 -0.00038 -0.00019 2.65771 R9 2.84491 -0.00001 0.00126 -0.00058 0.00045 2.84536 R10 2.63371 -0.00017 0.00019 -0.00095 -0.00072 2.63300 R11 2.05951 -0.00003 0.00010 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00019 -0.00015 2.05646 R13 2.76338 0.00016 0.00015 0.00069 0.00084 2.76423 R14 3.18285 0.00049 0.00483 0.00235 0.00722 3.19007 R15 2.69932 -0.00042 0.00112 -0.00284 -0.00188 2.69744 R16 3.44972 0.00004 -0.00167 -0.00138 -0.00285 3.44687 R17 2.10222 -0.00051 0.00029 -0.00056 -0.00027 2.10194 R18 2.10128 -0.00037 0.00008 -0.00052 -0.00044 2.10084 R19 2.09658 -0.00010 0.00088 0.00022 0.00110 2.09768 R20 2.08993 0.00017 0.00031 0.00082 0.00113 2.09106 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00025 -0.00028 2.09570 A3 2.09458 -0.00004 0.00010 0.00004 0.00011 2.09470 A4 2.10712 0.00000 0.00031 0.00020 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00014 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A7 2.08288 -0.00006 -0.00037 -0.00034 -0.00068 2.08221 A8 2.06856 0.00009 -0.00165 -0.00189 -0.00303 2.06554 A9 2.13164 -0.00003 0.00200 0.00220 0.00364 2.13528 A10 2.08516 -0.00003 -0.00008 0.00056 0.00067 2.08583 A11 2.16369 -0.00033 0.00119 -0.00102 -0.00081 2.16289 A12 2.03388 0.00036 -0.00125 0.00048 -0.00006 2.03382 A13 2.10837 -0.00008 0.00036 -0.00045 -0.00027 2.10810 A14 2.08878 0.00007 -0.00022 0.00033 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00014 0.00008 2.08609 A16 2.09021 0.00004 -0.00013 -0.00018 -0.00029 2.08992 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09618 A18 2.09707 -0.00004 -0.00003 0.00004 0.00001 2.09708 A19 2.07749 -0.00015 -0.00531 -0.01027 -0.01652 2.06098 A20 1.93753 -0.00040 -0.00482 -0.00600 -0.01066 1.92687 A21 1.88183 0.00014 0.00071 0.00070 0.00134 1.88317 A22 1.67705 0.00016 0.00282 -0.00064 0.00156 1.67861 A23 2.01217 0.00056 -0.00207 -0.00321 -0.00659 2.00558 A24 1.92959 -0.00013 -0.00034 -0.00231 -0.00243 1.92716 A25 1.94707 -0.00002 -0.00009 0.00294 0.00324 1.95031 A26 1.87206 -0.00021 0.00190 0.00410 0.00645 1.87852 A27 1.78490 -0.00024 -0.00025 -0.00104 -0.00092 1.78398 A28 1.91089 0.00001 0.00105 -0.00023 0.00074 1.91163 A29 1.95387 0.00003 0.00352 0.00642 0.00954 1.96341 A30 1.92004 -0.00010 -0.00057 -0.00329 -0.00376 1.91628 A31 1.94873 0.00000 -0.00077 -0.00232 -0.00299 1.94574 A32 1.87519 0.00004 -0.00186 0.00082 -0.00099 1.87420 A33 1.90633 0.00006 -0.00110 -0.00120 -0.00209 1.90423 A34 1.85568 -0.00004 0.00057 -0.00069 -0.00017 1.85551 D1 0.00060 -0.00007 0.00135 -0.00087 0.00046 0.00106 D2 3.13768 -0.00001 0.00022 0.00062 0.00083 3.13850 D3 -3.13974 -0.00003 0.00054 -0.00016 0.00037 -3.13937 D4 -0.00266 0.00003 -0.00060 0.00133 0.00074 -0.00193 D5 -0.00456 0.00000 -0.00167 0.00012 -0.00156 -0.00612 D6 -3.14072 -0.00001 -0.00149 -0.00117 -0.00265 3.13981 D7 3.13578 -0.00004 -0.00086 -0.00060 -0.00147 3.13431 D8 -0.00038 -0.00005 -0.00068 -0.00189 -0.00256 -0.00294 D9 0.00302 0.00007 0.00086 0.00144 0.00232 0.00535 D10 -3.12352 0.00003 0.00242 0.00404 0.00644 -3.11708 D11 -3.13405 0.00001 0.00199 -0.00005 0.00196 -3.13209 D12 0.02259 -0.00003 0.00356 0.00255 0.00607 0.02866 D13 -0.00267 -0.00001 -0.00272 -0.00126 -0.00399 -0.00666 D14 3.10550 0.00006 -0.01019 -0.00030 -0.01055 3.09495 D15 3.12331 0.00004 -0.00436 -0.00399 -0.00833 3.11497 D16 -0.05171 0.00010 -0.01183 -0.00302 -0.01490 -0.06660 D17 -2.61902 -0.00017 -0.01158 -0.02880 -0.04051 -2.65952 D18 1.58054 -0.00018 -0.01114 -0.03177 -0.04289 1.53764 D19 -0.47547 -0.00006 -0.01100 -0.02737 -0.03845 -0.51392 D20 0.53807 -0.00021 -0.00996 -0.02610 -0.03622 0.50185 D21 -1.54556 -0.00022 -0.00952 -0.02908 -0.03861 -1.58417 D22 2.68162 -0.00011 -0.00938 -0.02467 -0.03416 2.64746 D23 -0.00129 -0.00006 0.00242 0.00053 0.00294 0.00166 D24 3.13285 0.00008 0.00088 0.00333 0.00419 3.13705 D25 -3.11190 -0.00011 0.00933 -0.00034 0.00904 -3.10285 D26 0.02224 0.00003 0.00778 0.00246 0.01029 0.03254 D27 0.09124 0.00007 0.03167 0.04376 0.07545 0.16669 D28 -2.03543 0.00003 0.03093 0.04249 0.07364 -1.96179 D29 2.11690 0.00012 0.02988 0.04237 0.07216 2.18906 D30 -3.08287 0.00013 0.02440 0.04470 0.06908 -3.01379 D31 1.07364 0.00009 0.02366 0.04343 0.06727 1.14091 D32 -1.05721 0.00018 0.02262 0.04331 0.06579 -0.99142 D33 0.00492 0.00006 -0.00022 0.00005 -0.00015 0.00477 D34 3.14108 0.00007 -0.00040 0.00134 0.00094 -3.14116 D35 -3.12923 -0.00008 0.00133 -0.00275 -0.00140 -3.13063 D36 0.00693 -0.00007 0.00114 -0.00146 -0.00030 0.00663 D37 -0.89534 -0.00035 0.00466 0.02010 0.02465 -0.87069 D38 1.05518 -0.00024 0.00547 0.01898 0.02399 1.07917 D39 -0.71361 0.00010 -0.02549 -0.04912 -0.07430 -0.78791 D40 1.44373 0.00016 -0.02587 -0.05116 -0.07703 1.36670 D41 -2.82966 -0.00001 -0.02407 -0.05029 -0.07411 -2.90377 D42 1.08325 -0.00012 0.00791 0.01087 0.01876 1.10201 D43 -3.09011 -0.00020 0.00814 0.01124 0.01926 -3.07085 D44 -1.08417 -0.00019 0.00725 0.01026 0.01747 -1.06670 D45 -0.91335 0.00021 0.01182 0.01744 0.02932 -0.88403 D46 1.19647 0.00014 0.01204 0.01780 0.02982 1.22630 D47 -3.08078 0.00014 0.01116 0.01682 0.02803 -3.05274 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.151272 0.001800 NO RMS Displacement 0.034244 0.001200 NO Predicted change in Energy=-2.722044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869919 -1.034766 0.153536 2 6 0 1.612392 -1.398687 0.629769 3 6 0 0.529659 -0.500713 0.563151 4 6 0 0.725766 0.771746 0.003252 5 6 0 1.999545 1.130119 -0.473207 6 6 0 3.066435 0.237162 -0.397589 7 1 0 3.698813 -1.738474 0.208613 8 1 0 1.464236 -2.390091 1.054775 9 1 0 2.154062 2.115544 -0.912270 10 1 0 4.047868 0.525355 -0.769045 11 8 0 -2.188608 -0.510193 -1.108469 12 8 0 -1.603310 1.462560 0.465267 13 16 0 -2.190697 -0.111290 0.298852 14 6 0 -0.369164 1.790217 -0.172746 15 1 0 -0.580424 1.950099 -1.253031 16 1 0 -0.109047 2.760898 0.302681 17 6 0 -0.782926 -0.933685 1.116682 18 1 0 -0.835685 -0.685010 2.197225 19 1 0 -0.911751 -2.030261 1.043466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.435121 1.408228 0.000000 4 C 2.807751 2.426810 1.403957 0.000000 5 C 2.416006 2.785912 2.427800 1.406399 0.000000 6 C 1.400057 2.417790 2.811176 2.434170 1.393321 7 H 1.088717 2.155454 3.420715 3.896459 3.403119 8 H 2.150600 1.088789 2.164458 3.412953 3.874682 9 H 3.401889 3.875708 3.414726 2.164256 1.089823 10 H 2.161642 3.404433 3.899404 3.419578 2.156127 11 O 5.239898 4.272996 3.191141 3.372369 4.542555 12 O 5.132601 4.307498 2.900617 2.472909 3.737889 13 S 5.146237 4.028695 2.760768 3.061517 4.437938 14 C 4.310296 3.839232 2.568616 1.505700 2.477255 15 H 4.774172 4.423545 3.246117 2.161688 2.817221 16 H 4.827375 4.513590 3.333751 2.177911 2.776257 17 C 3.779040 2.488144 1.488873 2.534635 3.811716 18 H 4.246233 2.993215 2.137365 3.061664 4.297026 19 H 4.010488 2.634640 2.155896 3.408042 4.556747 6 7 8 9 10 6 C 0.000000 7 H 2.161139 0.000000 8 H 3.402772 2.476677 0.000000 9 H 2.150730 4.300708 4.964461 0.000000 10 H 1.088231 2.490497 4.301313 2.477037 0.000000 11 O 5.355312 6.156713 4.642943 5.078560 6.330972 12 O 4.904349 6.198791 4.959867 4.054855 5.859837 13 S 5.314497 6.110827 4.372973 5.030163 6.361243 14 C 3.777019 5.398661 4.726853 2.649416 4.633101 15 H 4.118921 5.835568 5.323895 2.760599 4.866747 16 H 4.116225 5.895168 5.438157 2.648444 4.840061 17 C 4.299009 4.643088 2.678561 4.694715 5.387145 18 H 4.775981 5.062218 3.082553 5.143020 5.840619 19 H 4.800397 4.694617 2.403107 5.514691 5.866361 11 12 13 14 15 11 O 0.000000 12 O 2.590555 0.000000 13 S 1.462765 1.688112 0.000000 14 C 3.078610 1.427423 2.675091 0.000000 15 H 2.942820 2.058286 3.041487 1.112299 0.000000 16 H 4.125041 1.986187 3.547217 1.111717 1.816544 17 C 2.665818 2.615217 1.824006 3.041951 3.738015 18 H 3.576112 2.863736 2.401880 3.458489 4.348933 19 H 2.927763 3.607266 2.423346 4.045940 4.607271 16 17 18 19 16 H 0.000000 17 C 3.842741 0.000000 18 H 3.998948 1.110043 0.000000 19 H 4.914093 1.106543 1.773879 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934118 -0.864973 0.144371 2 6 0 -1.699507 -1.441920 -0.144552 3 6 0 -0.547794 -0.644292 -0.287569 4 6 0 -0.651481 0.746875 -0.129454 5 6 0 -1.902751 1.319772 0.160497 6 6 0 -3.038032 0.523157 0.294230 7 1 0 -3.817071 -1.492298 0.254658 8 1 0 -1.623627 -2.522201 -0.257237 9 1 0 -1.985826 2.398913 0.288039 10 1 0 -4.001228 0.977349 0.518305 11 8 0 2.116578 -0.361805 1.445838 12 8 0 1.738100 1.102574 -0.657333 13 16 0 2.187891 -0.392301 -0.014870 14 6 0 0.519622 1.690469 -0.202114 15 1 0 0.715759 2.143014 0.794853 16 1 0 0.353515 2.496246 -0.949807 17 6 0 0.737891 -1.313636 -0.627764 18 1 0 0.838808 -1.395684 -1.730161 19 1 0 0.773007 -2.347397 -0.234648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1166365 0.7473477 0.6255813 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5766496154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004858 -0.001872 -0.000173 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779498420280E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276978 0.000025427 0.000073635 2 6 -0.000025565 -0.000273164 0.000170696 3 6 0.000176831 -0.000420348 0.000409765 4 6 0.000371783 0.001090905 -0.001175702 5 6 0.000026351 0.000016365 -0.000217511 6 6 0.000224943 0.000023819 0.000047834 7 1 0.000038507 -0.000036585 -0.000031547 8 1 0.000013298 0.000003233 0.000057795 9 1 0.000020601 0.000012581 0.000072344 10 1 0.000036040 -0.000004113 -0.000011562 11 8 -0.000015855 0.000125106 -0.000354263 12 8 -0.000389901 0.000368278 -0.000784262 13 16 -0.000158392 -0.000137063 0.000934805 14 6 0.000087385 -0.000078761 0.000729911 15 1 -0.000017825 0.000054849 0.000332253 16 1 -0.000050706 -0.000244456 -0.000244463 17 6 -0.000664171 -0.000198303 0.000153194 18 1 0.000098497 -0.000235548 -0.000150553 19 1 -0.000048799 -0.000092222 -0.000012368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175702 RMS 0.000343794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075690 RMS 0.000203846 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.30D-05 DEPred=-2.72D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 7.3727D-01 7.4712D-01 Trust test= 1.21D+00 RLast= 2.49D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00270 0.01272 0.01615 0.01745 Eigenvalues --- 0.02016 0.02099 0.02119 0.02121 0.02138 Eigenvalues --- 0.02567 0.04116 0.05215 0.05965 0.06789 Eigenvalues --- 0.07142 0.10133 0.10862 0.12079 0.12282 Eigenvalues --- 0.14672 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19496 0.21391 0.22000 0.22749 0.23113 Eigenvalues --- 0.24274 0.24683 0.31317 0.32536 0.32772 Eigenvalues --- 0.33194 0.33637 0.34837 0.34916 0.34980 Eigenvalues --- 0.35009 0.35108 0.38124 0.40813 0.41601 Eigenvalues --- 0.42734 0.44336 0.45836 0.46370 0.57419 Eigenvalues --- 0.92134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.25404355D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62802 1.04012 -0.92813 0.26000 Iteration 1 RMS(Cart)= 0.01433411 RMS(Int)= 0.00028037 Iteration 2 RMS(Cart)= 0.00014196 RMS(Int)= 0.00025285 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00089 -0.00129 -0.00033 2.63217 R2 2.64572 0.00022 0.00034 -0.00134 -0.00088 2.64484 R3 2.05738 0.00005 0.00024 -0.00025 -0.00001 2.05736 R4 2.66117 0.00032 0.00204 -0.00248 -0.00049 2.66067 R5 2.05751 0.00002 0.00036 -0.00051 -0.00015 2.05737 R6 2.65309 0.00108 0.00093 0.00019 0.00091 2.65401 R7 2.81356 0.00082 0.00009 -0.00125 -0.00106 2.81251 R8 2.65771 0.00022 0.00076 -0.00091 -0.00022 2.65749 R9 2.84536 0.00015 0.00155 -0.00012 0.00124 2.84660 R10 2.63300 0.00030 0.00077 -0.00086 -0.00004 2.63295 R11 2.05947 -0.00001 0.00023 -0.00022 0.00001 2.05948 R12 2.05646 0.00004 0.00016 -0.00023 -0.00006 2.05639 R13 2.76423 0.00031 -0.00011 -0.00004 -0.00015 2.76408 R14 3.19007 0.00016 0.00528 0.00094 0.00629 3.19636 R15 2.69744 0.00016 0.00232 -0.00115 0.00106 2.69849 R16 3.44687 0.00016 -0.00171 -0.00189 -0.00343 3.44344 R17 2.10194 -0.00031 0.00020 -0.00101 -0.00081 2.10114 R18 2.10084 -0.00033 0.00029 -0.00093 -0.00063 2.10021 R19 2.09768 -0.00020 0.00117 -0.00027 0.00089 2.09857 R20 2.09106 0.00010 0.00031 0.00083 0.00114 2.09220 A1 2.09279 0.00009 -0.00013 0.00023 0.00013 2.09292 A2 2.09570 -0.00003 0.00002 -0.00042 -0.00042 2.09528 A3 2.09470 -0.00006 0.00011 0.00019 0.00029 2.09498 A4 2.10750 -0.00002 0.00036 0.00011 0.00033 2.10783 A5 2.08766 0.00001 -0.00058 0.00015 -0.00037 2.08729 A6 2.08802 0.00001 0.00022 -0.00025 0.00004 2.08806 A7 2.08221 -0.00010 -0.00056 0.00023 -0.00027 2.08194 A8 2.06554 0.00007 -0.00119 -0.00150 -0.00213 2.06340 A9 2.13528 0.00003 0.00174 0.00125 0.00237 2.13765 A10 2.08583 -0.00007 -0.00016 -0.00045 -0.00044 2.08539 A11 2.16289 -0.00045 0.00185 -0.00020 0.00069 2.16357 A12 2.03382 0.00052 -0.00188 0.00096 -0.00021 2.03361 A13 2.10810 0.00002 0.00061 -0.00007 0.00036 2.10846 A14 2.08898 0.00000 -0.00033 0.00029 0.00006 2.08904 A15 2.08609 -0.00001 -0.00030 -0.00020 -0.00041 2.08568 A16 2.08992 0.00009 -0.00010 -0.00004 -0.00013 2.08979 A17 2.09618 -0.00006 0.00024 0.00018 0.00041 2.09659 A18 2.09708 -0.00003 -0.00014 -0.00013 -0.00027 2.09681 A19 2.06098 0.00013 -0.00235 0.00379 0.00057 2.06155 A20 1.92687 -0.00029 -0.00454 -0.00708 -0.01147 1.91540 A21 1.88317 0.00004 0.00063 0.00096 0.00160 1.88477 A22 1.67861 0.00013 0.00406 0.00789 0.01129 1.68989 A23 2.00558 0.00043 -0.00068 0.00608 0.00419 2.00977 A24 1.92716 -0.00006 -0.00005 -0.00030 -0.00017 1.92699 A25 1.95031 -0.00002 -0.00123 -0.00157 -0.00242 1.94788 A26 1.87852 -0.00021 0.00034 -0.00365 -0.00291 1.87561 A27 1.78398 -0.00008 0.00041 -0.00039 0.00037 1.78435 A28 1.91163 -0.00006 0.00140 -0.00041 0.00090 1.91254 A29 1.96341 0.00006 0.00248 0.00526 0.00727 1.97068 A30 1.91628 -0.00010 0.00057 -0.00208 -0.00137 1.91491 A31 1.94574 0.00005 0.00019 -0.00285 -0.00252 1.94323 A32 1.87420 0.00000 -0.00281 0.00229 -0.00047 1.87372 A33 1.90423 0.00004 -0.00141 -0.00200 -0.00318 1.90105 A34 1.85551 -0.00006 0.00076 -0.00077 -0.00007 1.85543 D1 0.00106 -0.00005 0.00194 -0.00300 -0.00108 -0.00002 D2 3.13850 0.00002 -0.00021 -0.00103 -0.00124 3.13726 D3 -3.13937 -0.00002 0.00064 -0.00160 -0.00097 -3.14034 D4 -0.00193 0.00004 -0.00151 0.00038 -0.00113 -0.00306 D5 -0.00612 0.00001 -0.00242 0.00152 -0.00091 -0.00703 D6 3.13981 0.00001 -0.00173 -0.00020 -0.00192 3.13789 D7 3.13431 -0.00002 -0.00112 0.00011 -0.00102 3.13329 D8 -0.00294 -0.00002 -0.00043 -0.00161 -0.00203 -0.00497 D9 0.00535 0.00004 0.00093 0.00188 0.00284 0.00819 D10 -3.11708 0.00005 0.00174 0.00286 0.00459 -3.11249 D11 -3.13209 -0.00003 0.00308 -0.00010 0.00300 -3.12909 D12 0.02866 -0.00002 0.00389 0.00089 0.00475 0.03342 D13 -0.00666 0.00001 -0.00328 0.00070 -0.00259 -0.00925 D14 3.09495 0.00011 -0.01158 0.01002 -0.00164 3.09332 D15 3.11497 0.00001 -0.00414 -0.00036 -0.00448 3.11050 D16 -0.06660 0.00010 -0.01244 0.00896 -0.00352 -0.07012 D17 -2.65952 -0.00020 -0.00490 -0.01481 -0.01986 -2.67938 D18 1.53764 -0.00018 -0.00337 -0.01970 -0.02305 1.51459 D19 -0.51392 -0.00007 -0.00479 -0.01569 -0.02056 -0.53448 D20 0.50185 -0.00019 -0.00406 -0.01377 -0.01801 0.48383 D21 -1.58417 -0.00016 -0.00252 -0.01867 -0.02121 -1.60537 D22 2.64746 -0.00006 -0.00395 -0.01466 -0.01872 2.62874 D23 0.00166 -0.00005 0.00283 -0.00218 0.00064 0.00230 D24 3.13705 0.00004 0.00067 0.00170 0.00236 3.13941 D25 -3.10285 -0.00012 0.01046 -0.01080 -0.00027 -3.10312 D26 0.03254 -0.00002 0.00830 -0.00691 0.00145 0.03399 D27 0.16669 -0.00008 0.02267 -0.00857 0.01412 0.18082 D28 -1.96179 -0.00006 0.02277 -0.00794 0.01504 -1.94675 D29 2.18906 0.00008 0.02187 -0.00612 0.01567 2.20474 D30 -3.01379 0.00000 0.01461 0.00046 0.01505 -2.99874 D31 1.14091 0.00002 0.01471 0.00109 0.01597 1.15687 D32 -0.99142 0.00016 0.01380 0.00292 0.01660 -0.97482 D33 0.00477 0.00004 0.00004 0.00107 0.00113 0.00590 D34 -3.14116 0.00004 -0.00065 0.00279 0.00214 -3.13902 D35 -3.13063 -0.00005 0.00219 -0.00281 -0.00059 -3.13121 D36 0.00663 -0.00006 0.00150 -0.00109 0.00042 0.00705 D37 -0.87069 -0.00027 -0.00204 -0.02379 -0.02585 -0.89654 D38 1.07917 -0.00025 -0.00067 -0.02112 -0.02222 1.05695 D39 -0.78791 0.00015 -0.01327 0.01706 0.00411 -0.78380 D40 1.36670 0.00020 -0.01353 0.01806 0.00454 1.37125 D41 -2.90377 0.00001 -0.01167 0.01600 0.00459 -2.89918 D42 1.10201 0.00000 0.00618 0.01211 0.01828 1.12029 D43 -3.07085 -0.00009 0.00656 0.01429 0.02073 -3.05012 D44 -1.06670 -0.00014 0.00522 0.01358 0.01879 -1.04792 D45 -0.88403 0.00025 0.00929 0.01637 0.02574 -0.85829 D46 1.22630 0.00016 0.00968 0.01855 0.02819 1.25448 D47 -3.05274 0.00012 0.00834 0.01784 0.02625 -3.02650 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.068897 0.001800 NO RMS Displacement 0.014319 0.001200 NO Predicted change in Energy=-4.030969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872936 -1.032368 0.158818 2 6 0 1.613767 -1.398407 0.628532 3 6 0 0.530348 -0.501908 0.558779 4 6 0 0.726870 0.770982 -0.001203 5 6 0 2.002477 1.130962 -0.471179 6 6 0 3.070468 0.239839 -0.390109 7 1 0 3.702235 -1.735303 0.217444 8 1 0 1.465045 -2.390806 1.050808 9 1 0 2.158327 2.117082 -0.908215 10 1 0 4.053579 0.530620 -0.754951 11 8 0 -2.225067 -0.497681 -1.085351 12 8 0 -1.602731 1.473923 0.463030 13 16 0 -2.196014 -0.103856 0.323022 14 6 0 -0.368724 1.788702 -0.182937 15 1 0 -0.585759 1.935996 -1.263428 16 1 0 -0.102607 2.763511 0.279769 17 6 0 -0.780860 -0.938066 1.111572 18 1 0 -0.824451 -0.709259 2.197386 19 1 0 -0.912756 -2.033433 1.019127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392883 0.000000 3 C 2.434970 1.407968 0.000000 4 C 2.807718 2.426809 1.404440 0.000000 5 C 2.415490 2.785348 2.427806 1.406285 0.000000 6 C 1.399589 2.417324 2.811190 2.434300 1.393298 7 H 1.088710 2.155038 3.420328 3.896418 3.402771 8 H 2.150153 1.088711 2.164183 3.412995 3.874032 9 H 3.401215 3.875152 3.414894 2.164192 1.089828 10 H 2.161440 3.404094 3.899380 3.419490 2.155912 11 O 5.274797 4.299459 3.208659 3.390990 4.571850 12 O 5.138641 4.315498 2.909140 2.477231 3.740039 13 S 5.155905 4.035298 2.765335 3.068177 4.447792 14 C 4.310869 3.840106 2.570090 1.506355 2.477559 15 H 4.774573 4.419917 3.241837 2.161819 2.823952 16 H 4.824644 4.515433 3.337879 2.176499 2.767764 17 C 3.777150 2.485856 1.488314 2.536210 3.812209 18 H 4.234481 2.980123 2.136236 3.071075 4.301066 19 H 4.009206 2.634225 2.154075 3.405025 4.553350 6 7 8 9 10 6 C 0.000000 7 H 2.160887 0.000000 8 H 3.402046 2.475722 0.000000 9 H 2.150461 4.300190 4.963816 0.000000 10 H 1.088196 2.490663 4.300699 2.476356 0.000000 11 O 5.391659 6.193698 4.665193 5.107103 6.370869 12 O 4.908115 6.205006 4.969191 4.054568 5.862349 13 S 5.325647 6.120630 4.377575 5.040714 6.373539 14 C 3.777557 5.399224 4.727909 2.649499 4.633221 15 H 4.124031 5.835950 5.318148 2.772900 4.874125 16 H 4.109266 5.892371 5.442336 2.634577 4.830148 17 C 4.298283 4.640387 2.675488 4.695986 5.386349 18 H 4.771405 5.046169 3.063337 5.150721 5.835133 19 H 4.797894 4.693583 2.404716 5.511169 5.863976 11 12 13 14 15 11 O 0.000000 12 O 2.583023 0.000000 13 S 1.462688 1.691441 0.000000 14 C 3.080245 1.427982 2.678947 0.000000 15 H 2.939698 2.056307 3.044789 1.111873 0.000000 16 H 4.123562 1.986704 3.550496 1.111381 1.816501 17 C 2.665735 2.629404 1.822190 3.046452 3.733486 18 H 3.575312 2.894822 2.400196 3.480436 4.362520 19 H 2.917109 3.617576 2.419625 4.043470 4.590572 16 17 18 19 16 H 0.000000 17 C 3.854036 0.000000 18 H 4.032176 1.110516 0.000000 19 H 4.920739 1.107146 1.774691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940096 -0.865232 0.142922 2 6 0 -1.703733 -1.443077 -0.135692 3 6 0 -0.551476 -0.646239 -0.276147 4 6 0 -0.655960 0.745850 -0.122456 5 6 0 -1.909211 1.319181 0.157349 6 6 0 -3.045346 0.523020 0.286201 7 1 0 -3.823341 -1.492636 0.250309 8 1 0 -1.627135 -2.523867 -0.242073 9 1 0 -1.993830 2.398853 0.279302 10 1 0 -4.010182 0.978378 0.500468 11 8 0 2.149450 -0.355801 1.431522 12 8 0 1.735858 1.111177 -0.653884 13 16 0 2.191280 -0.393624 -0.030078 14 6 0 0.515539 1.690327 -0.190699 15 1 0 0.714988 2.133574 0.809307 16 1 0 0.344326 2.501922 -0.930407 17 6 0 0.733100 -1.319133 -0.611047 18 1 0 0.824834 -1.424335 -1.712756 19 1 0 0.770495 -2.345093 -0.196583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236523 0.7442731 0.6219942 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3781217243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000620 -0.001179 -0.000363 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779627826298E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498063 -0.000259073 0.000052064 2 6 -0.000031987 -0.000434831 0.000229685 3 6 0.000293950 0.000326086 -0.000019900 4 6 -0.000325478 0.000809912 -0.000849043 5 6 -0.000109524 0.000200053 -0.000175819 6 6 0.000338892 0.000253332 -0.000027235 7 1 0.000090084 -0.000045878 -0.000034107 8 1 0.000018704 -0.000048640 0.000144079 9 1 -0.000011918 0.000022483 0.000010779 10 1 0.000069672 -0.000025132 -0.000069606 11 8 0.000001237 -0.000450794 -0.000435204 12 8 0.000347481 -0.001268958 0.000035109 13 16 -0.000048745 0.001916179 0.000153681 14 6 -0.000219233 -0.000589599 0.000782984 15 1 0.000122122 0.000100025 0.000052615 16 1 -0.000206785 -0.000057798 -0.000177255 17 6 -0.000848016 -0.000080719 0.000508609 18 1 0.000093718 -0.000287626 -0.000254922 19 1 -0.000072235 -0.000079022 0.000073487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916179 RMS 0.000432040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228558 RMS 0.000260300 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.29D-05 DEPred=-4.03D-05 R= 3.21D-01 Trust test= 3.21D-01 RLast= 9.46D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00628 0.01479 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02536 0.04390 0.05731 0.06356 0.06819 Eigenvalues --- 0.07161 0.10180 0.10923 0.12085 0.12306 Eigenvalues --- 0.14967 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19568 0.21489 0.22001 0.22759 0.23034 Eigenvalues --- 0.24197 0.24676 0.32166 0.32591 0.32808 Eigenvalues --- 0.33194 0.33631 0.34861 0.34919 0.34998 Eigenvalues --- 0.35022 0.35896 0.38057 0.40409 0.41654 Eigenvalues --- 0.43847 0.45152 0.45844 0.46438 0.57499 Eigenvalues --- 0.92199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.18076952D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76940 0.55162 -0.33331 -0.33826 0.35055 Iteration 1 RMS(Cart)= 0.00951534 RMS(Int)= 0.00014314 Iteration 2 RMS(Cart)= 0.00006393 RMS(Int)= 0.00013370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00067 0.00035 0.00068 0.00101 2.63317 R2 2.64484 0.00052 0.00085 -0.00004 0.00076 2.64560 R3 2.05736 0.00010 0.00001 0.00014 0.00015 2.05752 R4 2.66067 0.00067 0.00015 0.00068 0.00084 2.66152 R5 2.05737 0.00010 -0.00001 0.00018 0.00017 2.05754 R6 2.65401 0.00041 0.00023 0.00045 0.00078 2.65479 R7 2.81251 0.00105 0.00264 0.00017 0.00271 2.81521 R8 2.65749 0.00025 0.00029 -0.00014 0.00017 2.65766 R9 2.84660 -0.00053 -0.00144 0.00014 -0.00115 2.84545 R10 2.63295 0.00046 0.00000 0.00071 0.00069 2.63364 R11 2.05948 0.00001 0.00004 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R13 2.76408 0.00054 0.00015 0.00055 0.00070 2.76478 R14 3.19636 -0.00123 -0.00178 -0.00078 -0.00257 3.19379 R15 2.69849 -0.00049 -0.00185 -0.00002 -0.00177 2.69673 R16 3.44344 0.00024 0.00077 -0.00009 0.00053 3.44398 R17 2.10114 -0.00006 -0.00069 0.00090 0.00020 2.10134 R18 2.10021 -0.00017 -0.00005 -0.00034 -0.00039 2.09982 R19 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R20 2.09220 0.00008 0.00031 0.00003 0.00034 2.09255 A1 2.09292 -0.00006 0.00019 -0.00026 -0.00009 2.09283 A2 2.09528 0.00007 -0.00011 0.00036 0.00026 2.09554 A3 2.09498 -0.00001 -0.00008 -0.00009 -0.00017 2.09481 A4 2.10783 -0.00007 -0.00015 0.00011 0.00001 2.10784 A5 2.08729 0.00003 0.00019 -0.00016 0.00000 2.08728 A6 2.08806 0.00004 -0.00003 0.00006 0.00000 2.08806 A7 2.08194 -0.00002 -0.00029 0.00004 -0.00027 2.08167 A8 2.06340 0.00026 0.00111 -0.00129 -0.00040 2.06301 A9 2.13765 -0.00023 -0.00083 0.00123 0.00065 2.13830 A10 2.08539 0.00009 0.00074 -0.00027 0.00039 2.08578 A11 2.16357 -0.00037 -0.00180 -0.00067 -0.00188 2.16169 A12 2.03361 0.00029 0.00099 0.00097 0.00165 2.03526 A13 2.10846 0.00004 -0.00051 0.00036 -0.00007 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08893 A15 2.08568 0.00000 0.00015 0.00008 0.00019 2.08587 A16 2.08979 0.00003 0.00001 0.00005 0.00006 2.08985 A17 2.09659 -0.00004 0.00005 -0.00032 -0.00027 2.09631 A18 2.09681 0.00002 -0.00006 0.00027 0.00021 2.09702 A19 2.06155 0.00041 -0.00207 -0.00120 -0.00280 2.05875 A20 1.91540 0.00027 0.00093 -0.00014 0.00072 1.91612 A21 1.88477 -0.00016 -0.00041 -0.00035 -0.00080 1.88397 A22 1.68989 -0.00018 -0.00364 0.00141 -0.00195 1.68795 A23 2.00977 0.00041 -0.00148 -0.00080 -0.00159 2.00818 A24 1.92699 -0.00006 -0.00123 0.00078 -0.00052 1.92647 A25 1.94788 0.00002 0.00187 0.00005 0.00168 1.94956 A26 1.87561 -0.00014 0.00101 0.00199 0.00275 1.87836 A27 1.78435 -0.00014 0.00058 -0.00090 -0.00049 1.78386 A28 1.91254 -0.00011 -0.00066 -0.00123 -0.00184 1.91069 A29 1.97068 -0.00004 -0.00015 0.00271 0.00263 1.97331 A30 1.91491 -0.00010 -0.00038 -0.00094 -0.00137 1.91354 A31 1.94323 0.00013 0.00065 -0.00144 -0.00081 1.94242 A32 1.87372 0.00009 0.00061 0.00052 0.00116 1.87488 A33 1.90105 0.00001 0.00002 -0.00036 -0.00042 1.90063 A34 1.85543 -0.00011 -0.00076 -0.00062 -0.00137 1.85406 D1 -0.00002 0.00000 -0.00054 0.00030 -0.00023 -0.00026 D2 3.13726 0.00006 -0.00001 0.00058 0.00058 3.13784 D3 -3.14034 0.00000 -0.00014 0.00073 0.00059 -3.13975 D4 -0.00306 0.00007 0.00040 0.00100 0.00140 -0.00165 D5 -0.00703 0.00001 0.00021 0.00140 0.00161 -0.00542 D6 3.13789 0.00002 -0.00004 0.00160 0.00156 3.13946 D7 3.13329 0.00001 -0.00019 0.00097 0.00078 3.13407 D8 -0.00497 0.00002 -0.00044 0.00117 0.00074 -0.00424 D9 0.00819 -0.00002 0.00027 -0.00243 -0.00217 0.00602 D10 -3.11249 0.00006 -0.00008 -0.00128 -0.00133 -3.11382 D11 -3.12909 -0.00008 -0.00026 -0.00271 -0.00298 -3.13207 D12 0.03342 0.00000 -0.00061 -0.00155 -0.00214 0.03127 D13 -0.00925 0.00002 0.00032 0.00285 0.00317 -0.00607 D14 3.09332 0.00015 0.00480 0.00387 0.00875 3.10207 D15 3.11050 -0.00005 0.00068 0.00161 0.00228 3.11278 D16 -0.07012 0.00008 0.00516 0.00263 0.00786 -0.06226 D17 -2.67938 -0.00014 -0.00355 -0.01336 -0.01683 -2.69621 D18 1.51459 -0.00016 -0.00395 -0.01514 -0.01907 1.49552 D19 -0.53448 -0.00005 -0.00317 -0.01291 -0.01605 -0.55053 D20 0.48383 -0.00006 -0.00391 -0.01215 -0.01595 0.46788 D21 -1.60537 -0.00008 -0.00431 -0.01393 -0.01819 -1.62357 D22 2.62874 0.00003 -0.00352 -0.01170 -0.01516 2.61357 D23 0.00230 -0.00001 -0.00065 -0.00119 -0.00184 0.00046 D24 3.13941 0.00002 0.00166 -0.00252 -0.00085 3.13856 D25 -3.10312 -0.00012 -0.00483 -0.00210 -0.00694 -3.11006 D26 0.03399 -0.00008 -0.00252 -0.00343 -0.00595 0.02803 D27 0.18082 -0.00020 0.00103 0.00929 0.01029 0.19111 D28 -1.94675 -0.00026 0.00175 0.00663 0.00823 -1.93853 D29 2.20474 -0.00009 0.00216 0.00762 0.00979 2.21453 D30 -2.99874 -0.00007 0.00541 0.01027 0.01570 -2.98304 D31 1.15687 -0.00013 0.00613 0.00761 0.01363 1.17050 D32 -0.97482 0.00003 0.00654 0.00859 0.01520 -0.95962 D33 0.00590 0.00000 0.00039 -0.00095 -0.00057 0.00533 D34 -3.13902 -0.00001 0.00063 -0.00116 -0.00053 -3.13955 D35 -3.13121 -0.00004 -0.00193 0.00038 -0.00155 -3.13277 D36 0.00705 -0.00005 -0.00168 0.00017 -0.00151 0.00554 D37 -0.89654 0.00030 0.01037 0.00050 0.01085 -0.88569 D38 1.05695 0.00012 0.00852 0.00069 0.00933 1.06628 D39 -0.78380 -0.00020 -0.00888 -0.00999 -0.01915 -0.80295 D40 1.37125 -0.00011 -0.01075 -0.00800 -0.01881 1.35244 D41 -2.89918 -0.00034 -0.01083 -0.00901 -0.02002 -2.91920 D42 1.12029 0.00024 -0.00236 0.01004 0.00768 1.12797 D43 -3.05012 0.00016 -0.00254 0.01090 0.00840 -3.04173 D44 -1.04792 0.00008 -0.00310 0.01027 0.00719 -1.04073 D45 -0.85829 0.00006 -0.00180 0.00971 0.00790 -0.85039 D46 1.25448 -0.00002 -0.00199 0.01057 0.00861 1.26309 D47 -3.02650 -0.00010 -0.00255 0.00994 0.00740 -3.01909 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.035758 0.001800 NO RMS Displacement 0.009513 0.001200 NO Predicted change in Energy=-1.355136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876429 -1.029950 0.164978 2 6 0 1.616149 -1.397111 0.632412 3 6 0 0.530602 -0.503049 0.555776 4 6 0 0.727053 0.769336 -0.006415 5 6 0 2.003040 1.130030 -0.475081 6 6 0 3.072693 0.240827 -0.388718 7 1 0 3.707210 -1.730850 0.228305 8 1 0 1.468504 -2.387991 1.058845 9 1 0 2.158087 2.115277 -0.914330 10 1 0 4.056075 0.531694 -0.752963 11 8 0 -2.238477 -0.480954 -1.079525 12 8 0 -1.594530 1.476135 0.478065 13 16 0 -2.199087 -0.095274 0.331236 14 6 0 -0.369159 1.786158 -0.184364 15 1 0 -0.596096 1.925975 -1.263925 16 1 0 -0.099031 2.764854 0.267187 17 6 0 -0.782789 -0.941592 1.105350 18 1 0 -0.822017 -0.727341 2.193874 19 1 0 -0.917575 -2.035644 1.000205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393416 0.000000 3 C 2.435827 1.408414 0.000000 4 C 2.808313 2.427361 1.404854 0.000000 5 C 2.416195 2.786155 2.428515 1.406375 0.000000 6 C 1.399990 2.418071 2.812054 2.434646 1.393663 7 H 1.088792 2.155742 3.421341 3.897096 3.403466 8 H 2.150703 1.088801 2.164658 3.413684 3.874935 9 H 3.401967 3.875948 3.415487 2.164191 1.089813 10 H 2.161692 3.404818 3.900314 3.419969 2.156427 11 O 5.292679 4.316041 3.215974 3.392515 4.577235 12 O 5.134974 4.311359 2.905063 2.474679 3.737752 13 S 5.163539 4.042464 2.769098 3.069830 4.450774 14 C 4.311188 3.839501 2.568627 1.505747 2.478376 15 H 4.778880 4.419618 3.237425 2.160988 2.830426 16 H 4.823314 4.516324 3.340496 2.177009 2.764474 17 C 3.779152 2.487181 1.489747 2.538291 3.814475 18 H 4.229243 2.971768 2.136177 3.079113 4.307446 19 H 4.012916 2.638703 2.154897 3.403821 4.552796 6 7 8 9 10 6 C 0.000000 7 H 2.161213 0.000000 8 H 3.402872 2.476577 0.000000 9 H 2.150892 4.300941 4.964712 0.000000 10 H 1.088264 2.490723 4.301479 2.477122 0.000000 11 O 5.404322 6.214809 4.685203 5.108569 6.383845 12 O 4.905127 6.201257 4.964972 4.053320 5.859756 13 S 5.331319 6.129442 4.386023 5.042116 6.379313 14 C 3.778379 5.399669 4.727165 2.651064 4.634617 15 H 4.131068 5.841025 5.316779 2.782728 4.883421 16 H 4.106186 5.890700 5.443869 2.629166 4.826243 17 C 4.300592 4.642438 2.676295 4.698117 5.388738 18 H 4.772410 5.038292 3.048366 5.159693 5.836505 19 H 4.799340 4.698656 2.412667 5.509563 5.865323 11 12 13 14 15 11 O 0.000000 12 O 2.582818 0.000000 13 S 1.463061 1.690081 0.000000 14 C 3.071719 1.427047 2.674746 0.000000 15 H 2.919713 2.057610 3.033079 1.111981 0.000000 16 H 4.114138 1.985393 3.548897 1.111177 1.815240 17 C 2.665500 2.626369 1.822473 3.045500 3.724414 18 H 3.575221 2.897600 2.401094 3.489810 4.364345 19 H 2.913266 3.614345 2.419676 4.038581 4.574283 16 17 18 19 16 H 0.000000 17 C 3.861060 0.000000 18 H 4.053426 1.110102 0.000000 19 H 4.924644 1.107327 1.773594 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945050 -0.862875 0.139238 2 6 0 -1.708058 -1.443268 -0.133896 3 6 0 -0.553148 -0.648437 -0.268287 4 6 0 -0.656415 0.744387 -0.116656 5 6 0 -1.909633 1.320134 0.158752 6 6 0 -3.048032 0.525875 0.283247 7 1 0 -3.830199 -1.488423 0.242536 8 1 0 -1.633273 -2.524165 -0.241398 9 1 0 -1.992620 2.400023 0.279761 10 1 0 -4.012858 0.982769 0.494617 11 8 0 2.161833 -0.342135 1.428046 12 8 0 1.729164 1.103940 -0.667810 13 16 0 2.194074 -0.392144 -0.033805 14 6 0 0.516737 1.685455 -0.189976 15 1 0 0.724948 2.123420 0.810693 16 1 0 0.343060 2.502287 -0.923008 17 6 0 0.732950 -1.325097 -0.596052 18 1 0 0.820106 -1.448076 -1.695873 19 1 0 0.771569 -2.345010 -0.166564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1295515 0.7426451 0.6209552 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3437109500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001950 -0.000519 0.000013 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779873738094E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024584 0.000014780 -0.000026449 2 6 -0.000026765 -0.000026394 0.000044510 3 6 0.000068281 0.000119778 0.000063425 4 6 0.000053081 0.000267112 -0.000243245 5 6 -0.000037209 -0.000118196 -0.000047706 6 6 -0.000009747 0.000022207 0.000065146 7 1 0.000004337 0.000007616 0.000004314 8 1 0.000022151 0.000028652 0.000062845 9 1 -0.000001372 -0.000008181 0.000009118 10 1 -0.000002048 -0.000013798 -0.000028980 11 8 -0.000010028 -0.000311432 -0.000272638 12 8 -0.000159082 -0.000724610 0.000043420 13 16 0.000030803 0.001068509 0.000255976 14 6 0.000145787 -0.000099679 0.000148358 15 1 0.000001206 0.000085797 0.000019995 16 1 -0.000051297 0.000024047 -0.000066336 17 6 -0.000061792 -0.000193909 0.000132926 18 1 0.000002590 -0.000140924 -0.000131368 19 1 0.000006520 -0.000001376 -0.000033313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068509 RMS 0.000200354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584743 RMS 0.000092372 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.46D-05 DEPred=-1.36D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 1.2399D+00 2.0568D-01 Trust test= 1.81D+00 RLast= 6.86D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00397 0.01281 0.01615 0.01770 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02134 Eigenvalues --- 0.02513 0.04360 0.05772 0.06256 0.06687 Eigenvalues --- 0.07078 0.10162 0.10975 0.12029 0.12274 Eigenvalues --- 0.14591 0.15997 0.16002 0.16003 0.16024 Eigenvalues --- 0.19509 0.21440 0.22002 0.22529 0.22780 Eigenvalues --- 0.23969 0.24656 0.32078 0.32246 0.32632 Eigenvalues --- 0.33024 0.33203 0.34182 0.34865 0.34935 Eigenvalues --- 0.34999 0.35046 0.37355 0.40576 0.41644 Eigenvalues --- 0.43802 0.45528 0.45842 0.46424 0.59574 Eigenvalues --- 0.91436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66989350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71368 -0.49703 -0.14077 -0.15792 0.08205 Iteration 1 RMS(Cart)= 0.01417018 RMS(Int)= 0.00011346 Iteration 2 RMS(Cart)= 0.00013725 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00002 0.00056 -0.00031 0.00024 2.63342 R2 2.64560 -0.00002 0.00037 -0.00047 -0.00010 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00025 -0.00028 -0.00003 2.66148 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65479 0.00010 0.00068 -0.00020 0.00049 2.65528 R7 2.81521 0.00016 0.00191 -0.00010 0.00177 2.81698 R8 2.65766 -0.00006 0.00000 -0.00044 -0.00043 2.65723 R9 2.84545 -0.00012 -0.00084 -0.00041 -0.00120 2.84424 R10 2.63364 -0.00001 0.00039 -0.00035 0.00004 2.63369 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00001 2.05654 R13 2.76478 0.00035 0.00050 0.00039 0.00089 2.76567 R14 3.19379 -0.00058 -0.00113 -0.00102 -0.00213 3.19166 R15 2.69673 0.00009 -0.00146 0.00035 -0.00107 2.69566 R16 3.44398 0.00013 -0.00016 -0.00001 -0.00022 3.44375 R17 2.10134 -0.00001 -0.00013 0.00014 0.00001 2.10135 R18 2.09982 -0.00002 -0.00047 0.00023 -0.00024 2.09958 R19 2.09779 -0.00016 -0.00050 -0.00016 -0.00065 2.09713 R20 2.09255 0.00000 0.00051 0.00015 0.00065 2.09320 A1 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09279 A2 2.09554 0.00001 0.00007 -0.00004 0.00004 2.09557 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10784 -0.00002 0.00003 0.00019 0.00021 2.10805 A5 2.08728 0.00000 0.00000 -0.00021 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00022 -0.00020 -0.00040 2.08127 A8 2.06301 -0.00004 -0.00055 -0.00139 -0.00192 2.06108 A9 2.13830 0.00004 0.00075 0.00162 0.00234 2.14063 A10 2.08578 -0.00002 0.00026 -0.00003 0.00020 2.08598 A11 2.16169 -0.00013 -0.00156 -0.00006 -0.00157 2.16013 A12 2.03526 0.00015 0.00145 0.00008 0.00149 2.03675 A13 2.10839 0.00002 -0.00009 0.00019 0.00011 2.10850 A14 2.08893 -0.00001 0.00001 -0.00005 -0.00005 2.08888 A15 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00009 -0.00006 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00001 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 2.05875 0.00017 -0.00179 0.00030 -0.00144 2.05731 A20 1.91612 0.00015 -0.00159 0.00094 -0.00066 1.91547 A21 1.88397 -0.00016 -0.00030 -0.00118 -0.00148 1.88249 A22 1.68795 -0.00002 0.00047 0.00143 0.00187 1.68982 A23 2.00818 0.00003 -0.00021 -0.00132 -0.00140 2.00677 A24 1.92647 0.00005 -0.00052 0.00078 0.00025 1.92672 A25 1.94956 0.00003 0.00095 0.00028 0.00118 1.95074 A26 1.87836 -0.00007 0.00133 0.00037 0.00165 1.88001 A27 1.78386 0.00002 -0.00026 0.00032 0.00003 1.78389 A28 1.91069 -0.00007 -0.00133 -0.00047 -0.00179 1.90891 A29 1.97331 -0.00005 0.00331 0.00157 0.00478 1.97810 A30 1.91354 -0.00002 -0.00141 0.00051 -0.00091 1.91263 A31 1.94242 0.00005 -0.00114 -0.00107 -0.00218 1.94024 A32 1.87488 0.00002 0.00111 -0.00027 0.00086 1.87574 A33 1.90063 0.00004 -0.00089 -0.00073 -0.00158 1.89905 A34 1.85406 -0.00003 -0.00116 -0.00008 -0.00125 1.85281 D1 -0.00026 0.00000 -0.00071 0.00000 -0.00070 -0.00095 D2 3.13784 0.00003 0.00014 0.00022 0.00037 3.13820 D3 -3.13975 0.00000 0.00010 -0.00039 -0.00029 -3.14003 D4 -0.00165 0.00002 0.00095 -0.00017 0.00078 -0.00087 D5 -0.00542 0.00001 0.00124 0.00065 0.00189 -0.00353 D6 3.13946 0.00001 0.00086 0.00073 0.00159 3.14105 D7 3.13407 0.00001 0.00043 0.00104 0.00148 3.13555 D8 -0.00424 0.00002 0.00005 0.00112 0.00118 -0.00306 D9 0.00602 -0.00002 -0.00096 -0.00147 -0.00243 0.00359 D10 -3.11382 0.00000 -0.00007 -0.00297 -0.00302 -3.11684 D11 -3.13207 -0.00005 -0.00181 -0.00169 -0.00350 -3.13557 D12 0.03127 -0.00003 -0.00091 -0.00318 -0.00409 0.02719 D13 -0.00607 0.00003 0.00207 0.00227 0.00433 -0.00174 D14 3.10207 0.00005 0.00767 0.00159 0.00926 3.11132 D15 3.11278 0.00000 0.00111 0.00379 0.00489 3.11767 D16 -0.06226 0.00003 0.00672 0.00311 0.00982 -0.05245 D17 -2.69621 -0.00009 -0.01653 -0.00857 -0.02511 -2.72132 D18 1.49552 -0.00006 -0.01912 -0.00962 -0.02872 1.46681 D19 -0.55053 -0.00003 -0.01611 -0.00918 -0.02531 -0.57583 D20 0.46788 -0.00007 -0.01559 -0.01009 -0.02568 0.44220 D21 -1.62357 -0.00004 -0.01817 -0.01114 -0.02929 -1.65285 D22 2.61357 -0.00001 -0.01517 -0.01070 -0.02588 2.58769 D23 0.00046 -0.00002 -0.00155 -0.00165 -0.00319 -0.00273 D24 3.13856 0.00000 0.00003 -0.00116 -0.00112 3.13743 D25 -3.11006 -0.00003 -0.00670 -0.00101 -0.00772 -3.11778 D26 0.02803 -0.00002 -0.00512 -0.00052 -0.00565 0.02238 D27 0.19111 -0.00010 0.00819 0.00509 0.01327 0.20438 D28 -1.93853 -0.00007 0.00699 0.00496 0.01191 -1.92661 D29 2.21453 -0.00003 0.00840 0.00481 0.01321 2.22774 D30 -2.98304 -0.00008 0.01363 0.00443 0.01804 -2.96500 D31 1.17050 -0.00005 0.01242 0.00429 0.01669 1.18719 D32 -0.95962 -0.00001 0.01383 0.00415 0.01798 -0.94164 D33 0.00533 0.00000 -0.00011 0.00018 0.00006 0.00539 D34 -3.13955 -0.00001 0.00027 0.00010 0.00036 -3.13918 D35 -3.13277 -0.00001 -0.00169 -0.00031 -0.00200 -3.13477 D36 0.00554 -0.00002 -0.00131 -0.00039 -0.00170 0.00383 D37 -0.88569 0.00017 0.00284 -0.00018 0.00266 -0.88303 D38 1.06628 0.00002 0.00228 -0.00059 0.00167 1.06795 D39 -0.80295 -0.00004 -0.01203 -0.00568 -0.01776 -0.82071 D40 1.35244 -0.00001 -0.01182 -0.00529 -0.01713 1.33530 D41 -2.91920 -0.00011 -0.01291 -0.00553 -0.01848 -2.93768 D42 1.12797 0.00017 0.00890 0.00986 0.01877 1.14674 D43 -3.04173 0.00012 0.00993 0.01129 0.02122 -3.02051 D44 -1.04073 0.00011 0.00871 0.01069 0.01941 -1.02132 D45 -0.85039 0.00006 0.01052 0.00858 0.01912 -0.83127 D46 1.26309 0.00001 0.01155 0.01001 0.02157 1.28467 D47 -3.01909 0.00000 0.01033 0.00941 0.01976 -2.99933 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.060775 0.001800 NO RMS Displacement 0.014167 0.001200 NO Predicted change in Energy=-9.706675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880318 -1.026142 0.173786 2 6 0 1.618879 -1.394209 0.637753 3 6 0 0.531305 -0.503435 0.552401 4 6 0 0.727958 0.767985 -0.012545 5 6 0 2.004259 1.128657 -0.479676 6 6 0 3.075515 0.242099 -0.385934 7 1 0 3.712631 -1.724544 0.244187 8 1 0 1.472342 -2.383065 1.069203 9 1 0 2.158934 2.112604 -0.921877 10 1 0 4.059344 0.533164 -0.748835 11 8 0 -2.264511 -0.461846 -1.064956 12 8 0 -1.584868 1.481521 0.492696 13 16 0 -2.203106 -0.083488 0.347487 14 6 0 -0.368498 1.783973 -0.188348 15 1 0 -0.607551 1.913425 -1.266589 16 1 0 -0.092810 2.767550 0.248692 17 6 0 -0.783798 -0.947164 1.096223 18 1 0 -0.817377 -0.757860 2.189198 19 1 0 -0.921886 -2.038696 0.968044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393545 0.000000 3 C 2.436070 1.408396 0.000000 4 C 2.808250 2.427285 1.405114 0.000000 5 C 2.416123 2.786040 2.428683 1.406144 0.000000 6 C 1.399937 2.418104 2.812348 2.434544 1.393686 7 H 1.088791 2.155879 3.421540 3.897036 3.403420 8 H 2.150676 1.088788 2.164635 3.413708 3.874810 9 H 3.401852 3.875802 3.415601 2.163927 1.089779 10 H 2.161658 3.404888 3.900617 3.419854 2.156486 11 O 5.321859 4.341571 3.230195 3.402194 4.592892 12 O 5.131078 4.307535 2.902034 2.472562 3.735218 13 S 5.173004 4.050902 2.774049 3.073396 4.455941 14 C 4.310765 3.838353 2.567214 1.505109 2.478768 15 H 4.783406 4.418592 3.232171 2.160612 2.838423 16 H 4.820498 4.516800 3.343815 2.177192 2.759382 17 C 3.779269 2.486544 1.490682 2.540966 3.816511 18 H 4.219812 2.957578 2.136067 3.092561 4.317809 19 H 4.014084 2.641957 2.154426 3.400147 4.548664 6 7 8 9 10 6 C 0.000000 7 H 2.161170 0.000000 8 H 3.402804 2.476529 0.000000 9 H 2.150848 4.300859 4.964559 0.000000 10 H 1.088271 2.490693 4.301422 2.477122 0.000000 11 O 5.428857 6.247759 4.712726 5.120071 6.409456 12 O 4.901768 6.197104 4.961241 4.051584 5.856441 13 S 5.339265 6.140006 4.395207 5.045938 6.387523 14 C 3.778577 5.399296 4.725921 2.652164 4.635133 15 H 4.139307 5.846473 5.314293 2.794985 4.894191 16 H 4.101089 5.887301 5.445344 2.620979 4.819535 17 C 4.301794 4.641999 2.674455 4.700487 5.389957 18 H 4.773451 5.023795 3.022994 5.174629 5.837910 19 H 4.797343 4.701213 2.420981 5.504230 5.863002 11 12 13 14 15 11 O 0.000000 12 O 2.581641 0.000000 13 S 1.463530 1.688952 0.000000 14 C 3.067085 1.426483 2.672137 0.000000 15 H 2.903116 2.058342 3.023027 1.111984 0.000000 16 H 4.107427 1.984854 3.548454 1.111050 1.813992 17 C 2.664346 2.627635 1.822355 3.046589 3.714419 18 H 3.573701 2.912385 2.401442 3.509292 4.372900 19 H 2.902101 3.613506 2.418565 4.031908 4.551006 16 17 18 19 16 H 0.000000 17 C 3.872321 0.000000 18 H 4.088897 1.109756 0.000000 19 H 4.929994 1.107674 1.772760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950953 -0.860967 0.134281 2 6 0 -1.713056 -1.443293 -0.131196 3 6 0 -0.555868 -0.650533 -0.257794 4 6 0 -0.658634 0.742894 -0.108980 5 6 0 -1.912057 1.320234 0.160931 6 6 0 -3.052393 0.527755 0.279140 7 1 0 -3.837830 -1.485068 0.231302 8 1 0 -1.639741 -2.524176 -0.239710 9 1 0 -1.994206 2.400289 0.280721 10 1 0 -4.017546 0.986042 0.485992 11 8 0 2.185842 -0.328349 1.419522 12 8 0 1.720420 1.099204 -0.680560 13 16 0 2.197536 -0.390090 -0.042658 14 6 0 0.515572 1.681309 -0.186244 15 1 0 0.733964 2.111979 0.815423 16 1 0 0.337989 2.504754 -0.910700 17 6 0 0.731253 -1.332801 -0.573964 18 1 0 0.812176 -1.484894 -1.670265 19 1 0 0.771348 -2.341915 -0.118967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1377846 0.7402561 0.6189561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2689609790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001997 -0.000946 -0.000185 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779993865200E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058965 0.000004572 -0.000056303 2 6 0.000042790 -0.000003870 0.000036864 3 6 -0.000322981 0.000099960 0.000019921 4 6 0.000041409 -0.000207002 0.000292703 5 6 0.000051117 -0.000012876 0.000041993 6 6 -0.000000168 -0.000059773 -0.000000245 7 1 -0.000004249 0.000007399 0.000017211 8 1 0.000013492 0.000000790 0.000017833 9 1 -0.000004975 0.000007526 -0.000032925 10 1 -0.000006632 -0.000006581 -0.000021121 11 8 -0.000002191 -0.000219434 -0.000056846 12 8 -0.000377996 -0.000393353 0.000224701 13 16 0.000057072 0.000591460 0.000067922 14 6 0.000214766 0.000271490 -0.000399274 15 1 -0.000051122 0.000065123 -0.000067002 16 1 0.000015392 0.000064548 0.000044706 17 6 0.000414085 -0.000233443 -0.000023071 18 1 -0.000061248 -0.000008060 -0.000016782 19 1 0.000040405 0.000031526 -0.000090287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591460 RMS 0.000165490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382277 RMS 0.000081840 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.20D-05 DEPred=-9.71D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 1.2399D+00 2.9288D-01 Trust test= 1.24D+00 RLast= 9.76D-02 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00328 0.01350 0.01613 0.01770 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02137 Eigenvalues --- 0.02580 0.04398 0.05766 0.06168 0.06764 Eigenvalues --- 0.07131 0.10237 0.11004 0.12006 0.12275 Eigenvalues --- 0.14419 0.15998 0.16001 0.16004 0.16027 Eigenvalues --- 0.19534 0.21762 0.22002 0.22575 0.22845 Eigenvalues --- 0.24266 0.24646 0.32057 0.32330 0.32726 Eigenvalues --- 0.32965 0.33205 0.34338 0.34874 0.34933 Eigenvalues --- 0.34999 0.35045 0.37839 0.41569 0.41639 Eigenvalues --- 0.44536 0.45842 0.46387 0.46916 0.63288 Eigenvalues --- 0.91237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.30393387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54847 -0.71637 0.16601 0.04681 -0.04492 Iteration 1 RMS(Cart)= 0.01126439 RMS(Int)= 0.00008303 Iteration 2 RMS(Cart)= 0.00009212 RMS(Int)= 0.00003840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00007 -0.00007 0.00029 0.00023 2.63365 R2 2.64550 -0.00006 -0.00019 0.00024 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66148 0.00002 -0.00019 0.00061 0.00041 2.66189 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65528 -0.00004 0.00010 0.00005 0.00011 2.65539 R7 2.81698 -0.00034 0.00055 -0.00026 0.00029 2.81727 R8 2.65723 0.00005 -0.00028 0.00040 0.00011 2.65734 R9 2.84424 0.00023 -0.00045 0.00046 0.00000 2.84425 R10 2.63369 0.00001 -0.00012 0.00037 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.76567 0.00011 0.00041 0.00018 0.00058 2.76625 R14 3.19166 -0.00022 -0.00043 -0.00039 -0.00079 3.19086 R15 2.69566 0.00038 -0.00037 0.00047 0.00010 2.69576 R16 3.44375 0.00012 -0.00033 0.00033 0.00000 3.44375 R17 2.10135 0.00008 -0.00004 0.00014 0.00010 2.10145 R18 2.09958 0.00008 -0.00009 0.00006 -0.00002 2.09956 R19 2.09713 -0.00002 -0.00018 0.00004 -0.00014 2.09699 R20 2.09320 -0.00003 0.00035 0.00013 0.00048 2.09368 A1 2.09279 0.00000 0.00000 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00006 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00017 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00030 2.08677 A6 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A7 2.08127 0.00002 -0.00020 -0.00014 -0.00032 2.08094 A8 2.06108 -0.00013 -0.00112 -0.00083 -0.00185 2.05924 A9 2.14063 0.00012 0.00133 0.00097 0.00218 2.14281 A10 2.08598 -0.00005 0.00008 -0.00001 0.00009 2.08606 A11 2.16013 0.00007 -0.00058 0.00015 -0.00056 2.15957 A12 2.03675 -0.00002 0.00054 -0.00016 0.00048 2.03723 A13 2.10850 0.00002 0.00006 0.00016 0.00019 2.10869 A14 2.08888 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00015 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00013 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 2.05731 0.00000 -0.00106 -0.00047 -0.00163 2.05568 A20 1.91547 0.00011 -0.00094 0.00053 -0.00038 1.91509 A21 1.88249 -0.00017 -0.00062 -0.00098 -0.00161 1.88088 A22 1.68982 0.00010 0.00140 0.00126 0.00254 1.69236 A23 2.00677 -0.00022 -0.00081 -0.00139 -0.00234 2.00444 A24 1.92672 0.00011 0.00011 0.00073 0.00087 1.92759 A25 1.95074 0.00005 0.00051 0.00022 0.00077 1.95151 A26 1.88001 0.00003 0.00074 0.00072 0.00150 1.88151 A27 1.78389 0.00007 0.00006 -0.00035 -0.00025 1.78364 A28 1.90891 -0.00003 -0.00064 0.00006 -0.00059 1.90832 A29 1.97810 -0.00006 0.00260 0.00091 0.00338 1.98148 A30 1.91263 0.00004 -0.00044 0.00046 0.00006 1.91269 A31 1.94024 0.00000 -0.00119 -0.00079 -0.00194 1.93830 A32 1.87574 -0.00004 0.00023 -0.00039 -0.00014 1.87560 A33 1.89905 0.00004 -0.00088 -0.00051 -0.00134 1.89771 A34 1.85281 0.00002 -0.00046 0.00029 -0.00019 1.85262 D1 -0.00095 0.00002 -0.00032 0.00078 0.00045 -0.00050 D2 3.13820 0.00001 0.00014 0.00008 0.00023 3.13843 D3 -3.14003 0.00001 -0.00024 0.00067 0.00043 -3.13961 D4 -0.00087 0.00000 0.00023 -0.00003 0.00020 -0.00067 D5 -0.00353 0.00001 0.00070 0.00048 0.00117 -0.00236 D6 3.14105 0.00001 0.00049 0.00042 0.00091 -3.14123 D7 3.13555 0.00002 0.00062 0.00059 0.00120 3.13675 D8 -0.00306 0.00002 0.00041 0.00053 0.00094 -0.00212 D9 0.00359 -0.00003 -0.00087 -0.00132 -0.00218 0.00141 D10 -3.11684 -0.00003 -0.00115 -0.00143 -0.00258 -3.11942 D11 -3.13557 -0.00001 -0.00134 -0.00062 -0.00195 -3.13752 D12 0.02719 -0.00002 -0.00162 -0.00073 -0.00235 0.02483 D13 -0.00174 0.00001 0.00167 0.00061 0.00227 0.00053 D14 3.11132 -0.00004 0.00314 -0.00043 0.00269 3.11401 D15 3.11767 0.00001 0.00194 0.00070 0.00264 3.12031 D16 -0.05245 -0.00004 0.00340 -0.00034 0.00306 -0.04939 D17 -2.72132 -0.00004 -0.01273 -0.00615 -0.01891 -2.74023 D18 1.46681 0.00002 -0.01443 -0.00659 -0.02101 1.44580 D19 -0.57583 -0.00003 -0.01287 -0.00676 -0.01965 -0.59549 D20 0.44220 -0.00005 -0.01300 -0.00626 -0.01929 0.42291 D21 -1.65285 0.00002 -0.01470 -0.00669 -0.02139 -1.67424 D22 2.58769 -0.00004 -0.01315 -0.00686 -0.02003 2.56766 D23 -0.00273 0.00001 -0.00131 0.00063 -0.00068 -0.00341 D24 3.13743 -0.00003 -0.00029 -0.00079 -0.00108 3.13635 D25 -3.11778 0.00006 -0.00266 0.00160 -0.00105 -3.11883 D26 0.02238 0.00002 -0.00164 0.00018 -0.00145 0.02093 D27 0.20438 0.00000 0.00891 0.00663 0.01554 0.21992 D28 -1.92661 0.00004 0.00843 0.00612 0.01458 -1.91203 D29 2.22774 -0.00002 0.00881 0.00539 0.01419 2.24193 D30 -2.96500 -0.00005 0.01034 0.00562 0.01594 -2.94906 D31 1.18719 -0.00001 0.00986 0.00511 0.01498 1.20217 D32 -0.94164 -0.00007 0.01024 0.00438 0.01460 -0.92704 D33 0.00539 -0.00002 0.00012 -0.00118 -0.00106 0.00433 D34 -3.13918 -0.00003 0.00033 -0.00112 -0.00080 -3.13998 D35 -3.13477 0.00002 -0.00090 0.00023 -0.00066 -3.13543 D36 0.00383 0.00002 -0.00069 0.00029 -0.00040 0.00344 D37 -0.88303 0.00013 0.00079 0.00053 0.00131 -0.88172 D38 1.06795 0.00002 0.00047 0.00015 0.00054 1.06849 D39 -0.82071 0.00003 -0.00987 -0.00579 -0.01563 -0.83635 D40 1.33530 0.00003 -0.00971 -0.00525 -0.01496 1.32034 D41 -2.93768 0.00004 -0.01011 -0.00507 -0.01516 -2.95284 D42 1.14674 0.00012 0.00981 0.00672 0.01653 1.16327 D43 -3.02051 0.00010 0.01105 0.00761 0.01863 -3.00188 D44 -1.02132 0.00013 0.01019 0.00748 0.01767 -1.00365 D45 -0.83127 0.00000 0.01043 0.00590 0.01635 -0.81492 D46 1.28467 -0.00002 0.01167 0.00679 0.01846 1.30312 D47 -2.99933 0.00001 0.01081 0.00667 0.01749 -2.98184 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.048112 0.001800 NO RMS Displacement 0.011262 0.001200 NO Predicted change in Energy=-3.298453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883000 -1.023788 0.179582 2 6 0 1.620693 -1.392257 0.641227 3 6 0 0.531746 -0.503359 0.550441 4 6 0 0.728884 0.767687 -0.015325 5 6 0 2.005965 1.128737 -0.480207 6 6 0 3.078023 0.243329 -0.382832 7 1 0 3.715985 -1.721013 0.253953 8 1 0 1.474588 -2.380222 1.074952 9 1 0 2.160614 2.112058 -0.923929 10 1 0 4.062197 0.534564 -0.744742 11 8 0 -2.285476 -0.448372 -1.051195 12 8 0 -1.577340 1.486780 0.503239 13 16 0 -2.205591 -0.074124 0.361737 14 6 0 -0.368207 1.782569 -0.193543 15 1 0 -0.616846 1.900598 -1.270983 16 1 0 -0.089020 2.771019 0.230041 17 6 0 -0.783892 -0.951402 1.089837 18 1 0 -0.813788 -0.781807 2.186074 19 1 0 -0.924453 -2.040467 0.942584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393666 0.000000 3 C 2.436550 1.408612 0.000000 4 C 2.808485 2.427291 1.405173 0.000000 5 C 2.416170 2.785940 2.428847 1.406204 0.000000 6 C 1.399975 2.418192 2.812840 2.434844 1.393821 7 H 1.088815 2.155995 3.421983 3.897295 3.403562 8 H 2.150634 1.088825 2.164874 3.413812 3.874749 9 H 3.401927 3.875752 3.415755 2.163965 1.089828 10 H 2.161792 3.405069 3.901137 3.420142 2.156643 11 O 5.344067 4.360432 3.241142 3.411479 4.607577 12 O 5.128580 4.305265 2.900194 2.470764 3.733020 13 S 5.179652 4.056604 2.777204 3.076031 4.460151 14 C 4.311056 3.838240 2.566884 1.505110 2.479186 15 H 4.785926 4.416562 3.227361 2.161285 2.846091 16 H 4.820374 4.519409 3.348068 2.177731 2.755087 17 C 3.778875 2.485484 1.490837 2.542664 3.817764 18 H 4.213170 2.947184 2.136186 3.102729 4.325534 19 H 4.014039 2.643626 2.153368 3.396593 4.544837 6 7 8 9 10 6 C 0.000000 7 H 2.161280 0.000000 8 H 3.402817 2.476380 0.000000 9 H 2.150947 4.301049 4.964548 0.000000 10 H 1.088299 2.490960 4.301510 2.477219 0.000000 11 O 5.449062 6.272206 4.731873 5.132223 6.430632 12 O 4.899357 6.194463 4.959317 4.049701 5.853935 13 S 5.345254 6.147270 4.401191 5.049363 6.393744 14 C 3.779099 5.399626 4.725866 2.652727 4.635711 15 H 4.145770 5.849352 5.310643 2.807035 4.902696 16 H 4.098169 5.887018 5.449223 2.612801 4.815033 17 C 4.302386 4.641110 2.672542 4.702143 5.390580 18 H 4.774555 5.013386 3.004361 5.185908 5.839328 19 H 4.795026 4.702120 2.426593 5.499543 5.860421 11 12 13 14 15 11 O 0.000000 12 O 2.581189 0.000000 13 S 1.463838 1.688533 0.000000 14 C 3.064080 1.426535 2.670510 0.000000 15 H 2.889688 2.059529 3.014865 1.112038 0.000000 16 H 4.102495 1.984692 3.548528 1.111037 1.813645 17 C 2.663045 2.630282 1.822353 3.048681 3.706113 18 H 3.571688 2.925993 2.401278 3.526634 4.380106 19 H 2.891765 3.613967 2.417686 4.026885 4.530618 16 17 18 19 16 H 0.000000 17 C 3.883106 0.000000 18 H 4.119943 1.109681 0.000000 19 H 4.935187 1.107928 1.772777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955129 -0.860088 0.131340 2 6 0 -1.716451 -1.443432 -0.128836 3 6 0 -0.557671 -0.651799 -0.250224 4 6 0 -0.660455 0.741975 -0.104142 5 6 0 -1.914585 1.320345 0.160541 6 6 0 -3.056048 0.528780 0.275525 7 1 0 -3.842885 -1.483541 0.224694 8 1 0 -1.643834 -2.524432 -0.237023 9 1 0 -1.996407 2.400603 0.279179 10 1 0 -4.021516 0.987949 0.479075 11 8 0 2.205152 -0.320428 1.411703 12 8 0 1.713756 1.097388 -0.688503 13 16 0 2.199804 -0.388514 -0.050540 14 6 0 0.514777 1.679246 -0.179688 15 1 0 0.740777 2.100505 0.824351 16 1 0 0.335009 2.509945 -0.895248 17 6 0 0.729509 -1.338288 -0.557624 18 1 0 0.806374 -1.512597 -1.650830 19 1 0 0.770672 -2.338325 -0.082508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436136 0.7384955 0.6173024 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1957901765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001148 -0.000742 -0.000163 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044308817E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184660 0.000043526 -0.000026581 2 6 0.000112965 0.000086397 -0.000053666 3 6 -0.000210308 0.000093763 0.000001962 4 6 0.000068179 -0.000279184 0.000302637 5 6 0.000078163 -0.000101201 0.000033752 6 6 -0.000128319 -0.000025436 0.000026456 7 1 -0.000021433 0.000021669 0.000011923 8 1 0.000002839 0.000020634 -0.000002838 9 1 -0.000007268 -0.000011315 -0.000002340 10 1 -0.000029654 -0.000010510 -0.000001106 11 8 0.000011519 -0.000129254 0.000045903 12 8 -0.000338139 -0.000291539 0.000163987 13 16 0.000025145 0.000385850 -0.000022187 14 6 0.000216311 0.000273170 -0.000390161 15 1 -0.000036409 0.000012653 -0.000026544 16 1 0.000045078 0.000046125 0.000050991 17 6 0.000420564 -0.000192381 -0.000031177 18 1 -0.000047996 0.000025587 -0.000003171 19 1 0.000023424 0.000031447 -0.000077839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420564 RMS 0.000146790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338880 RMS 0.000078701 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.30D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 1.2399D+00 2.4038D-01 Trust test= 1.53D+00 RLast= 8.01D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00258 0.01445 0.01612 0.01739 Eigenvalues --- 0.01974 0.02078 0.02118 0.02121 0.02136 Eigenvalues --- 0.02520 0.04365 0.05483 0.05981 0.06772 Eigenvalues --- 0.07160 0.10272 0.10965 0.11877 0.12137 Eigenvalues --- 0.14059 0.15992 0.16001 0.16004 0.16024 Eigenvalues --- 0.19538 0.21647 0.22001 0.22538 0.22881 Eigenvalues --- 0.24369 0.24686 0.31759 0.32284 0.32820 Eigenvalues --- 0.32891 0.33214 0.34344 0.34871 0.34932 Eigenvalues --- 0.35001 0.35037 0.37777 0.40256 0.41569 Eigenvalues --- 0.43880 0.45163 0.45855 0.46552 0.66986 Eigenvalues --- 0.91613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11207041D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08261 -0.72312 -1.01333 0.51219 0.14165 Iteration 1 RMS(Cart)= 0.00894006 RMS(Int)= 0.00005066 Iteration 2 RMS(Cart)= 0.00006042 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00023 -0.00028 -0.00013 -0.00040 2.63324 R2 2.64557 -0.00015 -0.00033 0.00009 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66189 -0.00010 -0.00005 0.00033 0.00028 2.66217 R5 2.05758 -0.00002 -0.00002 0.00004 0.00001 2.05759 R6 2.65539 -0.00016 -0.00034 -0.00005 -0.00039 2.65500 R7 2.81727 -0.00034 -0.00067 0.00007 -0.00060 2.81667 R8 2.65734 -0.00007 -0.00012 0.00010 -0.00001 2.65733 R9 2.84425 0.00015 0.00014 -0.00001 0.00013 2.84438 R10 2.63394 -0.00018 -0.00015 -0.00016 -0.00032 2.63362 R11 2.05948 -0.00001 0.00009 -0.00005 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.76625 -0.00001 0.00051 -0.00015 0.00036 2.76662 R14 3.19086 -0.00015 -0.00083 -0.00083 -0.00167 3.18919 R15 2.69576 0.00033 0.00073 0.00026 0.00099 2.69675 R16 3.44375 0.00010 0.00005 0.00072 0.00077 3.44452 R17 2.10145 0.00004 0.00009 -0.00018 -0.00009 2.10136 R18 2.09956 0.00007 0.00023 -0.00008 0.00015 2.09970 R19 2.09699 0.00000 0.00000 -0.00012 -0.00012 2.09687 R20 2.09368 -0.00002 0.00037 0.00003 0.00040 2.09409 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00008 -0.00006 2.08803 A7 2.08094 0.00000 -0.00028 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00213 0.00017 -0.00198 2.05726 A9 2.14281 0.00010 0.00244 -0.00005 0.00241 2.14522 A10 2.08606 -0.00003 -0.00002 0.00008 0.00005 2.08612 A11 2.15957 0.00011 -0.00004 0.00036 0.00035 2.15992 A12 2.03723 -0.00008 0.00001 -0.00042 -0.00043 2.03681 A13 2.10869 0.00000 0.00024 -0.00001 0.00023 2.10892 A14 2.08879 0.00000 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08571 0.00000 -0.00020 0.00010 -0.00009 2.08562 A16 2.08964 0.00000 -0.00020 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00006 0.00005 0.00000 2.09709 A19 2.05568 -0.00002 -0.00053 0.00097 0.00049 2.05617 A20 1.91509 0.00008 0.00051 0.00064 0.00116 1.91625 A21 1.88088 -0.00014 -0.00198 -0.00063 -0.00260 1.87828 A22 1.69236 0.00007 0.00310 0.00045 0.00355 1.69591 A23 2.00444 -0.00020 -0.00259 0.00029 -0.00227 2.00217 A24 1.92759 0.00007 0.00140 -0.00007 0.00131 1.92890 A25 1.95151 0.00002 0.00050 -0.00033 0.00016 1.95167 A26 1.88151 0.00003 0.00083 -0.00017 0.00066 1.88217 A27 1.78364 0.00008 0.00001 -0.00004 -0.00005 1.78359 A28 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A29 1.98148 -0.00005 0.00263 -0.00028 0.00236 1.98384 A30 1.91269 0.00003 0.00082 0.00009 0.00092 1.91361 A31 1.93830 0.00000 -0.00200 0.00018 -0.00183 1.93647 A32 1.87560 -0.00003 -0.00053 0.00002 -0.00052 1.87508 A33 1.89771 0.00002 -0.00129 -0.00022 -0.00151 1.89620 A34 1.85262 0.00003 0.00025 0.00024 0.00050 1.85312 D1 -0.00050 0.00001 0.00055 0.00006 0.00060 0.00010 D2 3.13843 0.00000 0.00018 0.00011 0.00029 3.13872 D3 -3.13961 0.00000 0.00011 0.00016 0.00026 -3.13934 D4 -0.00067 -0.00001 -0.00026 0.00021 -0.00005 -0.00072 D5 -0.00236 0.00000 0.00103 -0.00016 0.00087 -0.00149 D6 -3.14123 0.00000 0.00081 0.00009 0.00089 -3.14034 D7 3.13675 0.00001 0.00146 -0.00025 0.00121 3.13796 D8 -0.00212 0.00001 0.00124 -0.00001 0.00123 -0.00089 D9 0.00141 -0.00001 -0.00222 0.00023 -0.00199 -0.00058 D10 -3.11942 -0.00002 -0.00366 0.00021 -0.00345 -3.12287 D11 -3.13752 0.00000 -0.00185 0.00017 -0.00168 -3.13920 D12 0.02483 -0.00001 -0.00329 0.00015 -0.00314 0.02169 D13 0.00053 0.00000 0.00231 -0.00041 0.00190 0.00242 D14 3.11401 -0.00005 0.00075 0.00019 0.00094 3.11495 D15 3.12031 0.00001 0.00376 -0.00039 0.00338 3.12369 D16 -0.04939 -0.00004 0.00220 0.00021 0.00242 -0.04696 D17 -2.74023 -0.00002 -0.01568 0.00076 -0.01492 -2.75515 D18 1.44580 0.00003 -0.01733 0.00086 -0.01648 1.42931 D19 -0.59549 -0.00003 -0.01697 0.00039 -0.01657 -0.61206 D20 0.42291 -0.00003 -0.01713 0.00073 -0.01640 0.40651 D21 -1.67424 0.00002 -0.01879 0.00083 -0.01797 -1.69221 D22 2.56766 -0.00003 -0.01843 0.00037 -0.01806 2.54960 D23 -0.00341 0.00001 -0.00077 0.00032 -0.00045 -0.00386 D24 3.13635 -0.00002 -0.00135 0.00044 -0.00091 3.13544 D25 -3.11883 0.00005 0.00066 -0.00025 0.00042 -3.11841 D26 0.02093 0.00003 0.00008 -0.00013 -0.00003 0.02090 D27 0.21992 0.00000 0.01286 -0.00236 0.01052 0.23043 D28 -1.91203 0.00005 0.01256 -0.00228 0.01028 -1.90175 D29 2.24193 -0.00001 0.01149 -0.00245 0.00905 2.25098 D30 -2.94906 -0.00004 0.01135 -0.00176 0.00959 -2.93947 D31 1.20217 0.00001 0.01104 -0.00169 0.00936 1.21153 D32 -0.92704 -0.00005 0.00998 -0.00186 0.00813 -0.91892 D33 0.00433 -0.00001 -0.00091 -0.00003 -0.00094 0.00339 D34 -3.13998 -0.00001 -0.00069 -0.00027 -0.00097 -3.14095 D35 -3.13543 0.00002 -0.00034 -0.00016 -0.00049 -3.13592 D36 0.00344 0.00001 -0.00011 -0.00040 -0.00051 0.00293 D37 -0.88172 0.00009 -0.00106 -0.00138 -0.00245 -0.88417 D38 1.06849 -0.00001 -0.00176 -0.00170 -0.00344 1.06506 D39 -0.83635 0.00004 -0.01137 0.00295 -0.00842 -0.84476 D40 1.32034 0.00001 -0.01071 0.00292 -0.00777 1.31256 D41 -2.95284 0.00007 -0.01061 0.00323 -0.00737 -2.96021 D42 1.16327 0.00007 0.01702 0.00063 0.01765 1.18091 D43 -3.00188 0.00006 0.01937 0.00057 0.01994 -2.98193 D44 -1.00365 0.00009 0.01874 0.00076 0.01950 -0.98415 D45 -0.81492 0.00000 0.01576 -0.00007 0.01568 -0.79924 D46 1.30312 -0.00002 0.01811 -0.00013 0.01797 1.32110 D47 -2.98184 0.00001 0.01748 0.00006 0.01753 -2.96431 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.041921 0.001800 NO RMS Displacement 0.008941 0.001200 NO Predicted change in Energy=-1.933317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884557 -1.021877 0.183951 2 6 0 1.621987 -1.390121 0.644409 3 6 0 0.532098 -0.502538 0.549804 4 6 0 0.729770 0.767920 -0.016581 5 6 0 2.007339 1.128802 -0.480230 6 6 0 3.079585 0.244135 -0.380621 7 1 0 3.717865 -1.718366 0.261228 8 1 0 1.476170 -2.377278 1.080081 9 1 0 2.162040 2.111554 -0.925250 10 1 0 4.063819 0.535119 -0.742480 11 8 0 -2.303528 -0.442093 -1.038168 12 8 0 -1.572256 1.491282 0.508489 13 16 0 -2.207248 -0.066519 0.373589 14 6 0 -0.367132 1.782515 -0.198158 15 1 0 -0.621765 1.892721 -1.274980 16 1 0 -0.085522 2.774001 0.216845 17 6 0 -0.783442 -0.954903 1.084933 18 1 0 -0.811568 -0.802332 2.183650 19 1 0 -0.925688 -2.041492 0.920401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393452 0.000000 3 C 2.436724 1.408762 0.000000 4 C 2.808325 2.426952 1.404966 0.000000 5 C 2.415795 2.785369 2.428698 1.406196 0.000000 6 C 1.399844 2.417865 2.812988 2.434852 1.393653 7 H 1.088794 2.155754 3.422079 3.897115 3.403237 8 H 2.150283 1.088831 2.164975 3.413510 3.874185 9 H 3.401580 3.875205 3.415548 2.163892 1.089852 10 H 2.161751 3.404784 3.901254 3.420088 2.156465 11 O 5.361525 4.374870 3.250551 3.421794 4.621968 12 O 5.126838 4.303968 2.899195 2.469469 3.731281 13 S 5.184124 4.060579 2.779421 3.078083 4.463244 14 C 4.310928 3.838246 2.567008 1.505181 2.478916 15 H 4.787238 4.415374 3.224671 2.162266 2.850858 16 H 4.819869 4.520874 3.350824 2.177969 2.751847 17 C 3.777628 2.483861 1.490518 2.543868 3.818380 18 H 4.208127 2.938868 2.136532 3.111660 4.332640 19 H 4.012473 2.644069 2.151944 3.392826 4.540394 6 7 8 9 10 6 C 0.000000 7 H 2.161200 0.000000 8 H 3.402411 2.475859 0.000000 9 H 2.150759 4.300769 4.964009 0.000000 10 H 1.088269 2.491046 4.301129 2.476957 0.000000 11 O 5.466369 6.290825 4.745318 5.145402 6.448681 12 O 4.897501 6.192605 4.958364 4.047877 5.851881 13 S 5.349387 6.152087 4.405259 5.051897 6.397957 14 C 3.778858 5.399482 4.726049 2.652101 4.635257 15 H 4.149422 5.850835 5.308534 2.814208 4.907273 16 H 4.095741 5.886347 5.451581 2.606674 4.811437 17 C 4.302153 4.639303 2.670023 4.703176 5.390319 18 H 4.776154 5.005056 2.988656 5.195992 5.841267 19 H 4.791551 4.701223 2.430468 5.494386 5.856558 11 12 13 14 15 11 O 0.000000 12 O 2.581636 0.000000 13 S 1.464030 1.687648 0.000000 14 C 3.066615 1.427056 2.670552 0.000000 15 H 2.887172 2.060424 3.011670 1.111992 0.000000 16 H 4.103397 1.985145 3.548921 1.111115 1.813767 17 C 2.661051 2.634072 1.822761 3.051737 3.701931 18 H 3.568729 2.940318 2.401179 3.542875 4.388787 19 H 2.879672 3.614998 2.417005 4.023206 4.515539 16 17 18 19 16 H 0.000000 17 C 3.891709 0.000000 18 H 4.145554 1.109616 0.000000 19 H 4.938607 1.108142 1.773228 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957673 -0.860197 0.129109 2 6 0 -1.718558 -1.443454 -0.128017 3 6 0 -0.558918 -0.652229 -0.245516 4 6 0 -0.662346 0.741443 -0.100915 5 6 0 -1.917133 1.319791 0.160639 6 6 0 -3.058801 0.528506 0.273473 7 1 0 -3.845717 -1.483619 0.219632 8 1 0 -1.646071 -2.524430 -0.236602 9 1 0 -1.999134 2.400094 0.278958 10 1 0 -4.024497 0.987794 0.475500 11 8 0 2.221687 -0.318834 1.404687 12 8 0 1.708787 1.098196 -0.691454 13 16 0 2.201369 -0.386327 -0.057645 14 6 0 0.512696 1.679294 -0.173590 15 1 0 0.743148 2.094015 0.832106 16 1 0 0.331195 2.514591 -0.883458 17 6 0 0.727886 -1.342057 -0.545381 18 1 0 0.802528 -1.534827 -1.635572 19 1 0 0.769941 -2.333865 -0.052911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476089 0.7371867 0.6159083 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1302083911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000368 -0.000617 -0.000227 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079556286E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072068 -0.000058322 0.000047021 2 6 0.000090171 0.000006636 -0.000025305 3 6 -0.000053831 0.000054224 -0.000033048 4 6 -0.000063390 -0.000148422 0.000115827 5 6 0.000090523 0.000015162 -0.000026571 6 6 -0.000031219 0.000074273 -0.000034706 7 1 0.000004254 0.000003487 -0.000005637 8 1 -0.000017531 0.000002488 -0.000005539 9 1 -0.000005025 0.000001421 0.000009119 10 1 0.000002007 -0.000006544 0.000007882 11 8 0.000012951 -0.000000163 0.000077284 12 8 -0.000056868 -0.000107589 0.000010355 13 16 0.000016925 0.000122865 -0.000082834 14 6 -0.000003828 0.000078359 -0.000095083 15 1 -0.000000616 -0.000031711 0.000022207 16 1 0.000004866 -0.000009581 0.000017947 17 6 0.000094688 -0.000027217 0.000035748 18 1 0.000005067 0.000016374 -0.000012379 19 1 -0.000017076 0.000014261 -0.000022287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148422 RMS 0.000052369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112994 RMS 0.000023766 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.52D-06 DEPred=-1.93D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 1.2399D+00 2.0159D-01 Trust test= 1.82D+00 RLast= 6.72D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00304 0.01386 0.01612 0.01718 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02469 0.04298 0.05212 0.05972 0.06740 Eigenvalues --- 0.07127 0.10220 0.10954 0.11660 0.12052 Eigenvalues --- 0.13705 0.16000 0.16002 0.16013 0.16026 Eigenvalues --- 0.19559 0.21335 0.22001 0.22540 0.22779 Eigenvalues --- 0.23949 0.24716 0.31246 0.32284 0.32756 Eigenvalues --- 0.32825 0.33220 0.34344 0.34869 0.34930 Eigenvalues --- 0.34998 0.35039 0.37211 0.38363 0.41678 Eigenvalues --- 0.43090 0.45322 0.45872 0.46727 0.60270 Eigenvalues --- 0.91823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.02555006D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08372 0.04983 -0.23832 0.13946 -0.03469 Iteration 1 RMS(Cart)= 0.00237363 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000423 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 2.63324 -0.00006 0.00001 -0.00016 -0.00016 2.63309 R2 2.64532 0.00005 0.00003 0.00009 0.00012 2.64544 R3 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66217 0.00001 0.00011 0.00001 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65500 -0.00009 -0.00004 -0.00020 -0.00024 2.65476 R7 2.81667 -0.00006 -0.00010 -0.00002 -0.00012 2.81655 R8 2.65733 0.00006 0.00007 0.00009 0.00016 2.65749 R9 2.84438 0.00003 0.00010 0.00001 0.00010 2.84448 R10 2.63362 -0.00005 0.00003 -0.00015 -0.00012 2.63350 R11 2.05952 0.00000 0.00002 -0.00003 0.00000 2.05952 R12 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 2.76662 -0.00008 0.00004 -0.00003 0.00001 2.76662 R14 3.18919 -0.00011 -0.00011 -0.00016 -0.00027 3.18892 R15 2.69675 0.00001 0.00015 -0.00004 0.00011 2.69686 R16 3.44452 0.00003 0.00011 0.00009 0.00020 3.44472 R17 2.10136 -0.00002 0.00001 -0.00011 -0.00009 2.10127 R18 2.09970 0.00000 0.00002 -0.00003 -0.00001 2.09969 R19 2.09687 -0.00001 0.00001 -0.00005 -0.00003 2.09684 R20 2.09409 -0.00001 0.00004 0.00001 0.00005 2.09414 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00009 2.08045 A8 2.05726 0.00001 -0.00022 -0.00003 -0.00025 2.05701 A9 2.14522 -0.00001 0.00027 0.00007 0.00034 2.14556 A10 2.08612 0.00001 0.00001 0.00010 0.00011 2.08622 A11 2.15992 0.00003 0.00005 -0.00002 0.00003 2.15995 A12 2.03681 -0.00004 -0.00007 -0.00008 -0.00015 2.03666 A13 2.10892 -0.00002 0.00003 -0.00008 -0.00004 2.10888 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00007 2.09716 A19 2.05617 -0.00001 -0.00012 -0.00046 -0.00059 2.05558 A20 1.91625 0.00002 0.00014 -0.00018 -0.00004 1.91620 A21 1.87828 -0.00003 -0.00031 -0.00018 -0.00049 1.87780 A22 1.69591 0.00002 0.00037 0.00015 0.00052 1.69643 A23 2.00217 -0.00002 -0.00041 -0.00032 -0.00074 2.00143 A24 1.92890 -0.00001 0.00018 -0.00019 0.00000 1.92890 A25 1.95167 0.00000 0.00005 0.00012 0.00017 1.95184 A26 1.88217 0.00001 0.00018 0.00016 0.00034 1.88251 A27 1.78359 0.00000 -0.00006 0.00004 -0.00002 1.78357 A28 1.90847 0.00002 0.00006 0.00023 0.00029 1.90876 A29 1.98384 0.00000 0.00024 0.00027 0.00051 1.98435 A30 1.91361 0.00000 0.00013 -0.00017 -0.00004 1.91357 A31 1.93647 0.00001 -0.00021 0.00001 -0.00020 1.93627 A32 1.87508 0.00000 -0.00011 0.00003 -0.00008 1.87500 A33 1.89620 -0.00002 -0.00015 -0.00030 -0.00046 1.89574 A34 1.85312 0.00001 0.00010 0.00015 0.00025 1.85337 D1 0.00010 0.00000 0.00018 -0.00004 0.00014 0.00024 D2 3.13872 0.00000 0.00004 0.00006 0.00009 3.13882 D3 -3.13934 0.00000 0.00013 -0.00004 0.00009 -3.13925 D4 -0.00072 0.00000 -0.00001 0.00006 0.00005 -0.00067 D5 -0.00149 0.00000 0.00009 -0.00016 -0.00007 -0.00156 D6 -3.14034 0.00000 0.00008 -0.00022 -0.00014 -3.14048 D7 3.13796 0.00000 0.00013 -0.00016 -0.00003 3.13793 D8 -0.00089 0.00000 0.00013 -0.00023 -0.00010 -0.00098 D9 -0.00058 0.00001 -0.00028 0.00026 -0.00002 -0.00060 D10 -3.12287 0.00001 -0.00036 0.00054 0.00017 -3.12270 D11 -3.13920 0.00001 -0.00014 0.00016 0.00002 -3.13918 D12 0.02169 0.00001 -0.00022 0.00044 0.00021 0.02191 D13 0.00242 -0.00001 0.00012 -0.00027 -0.00015 0.00227 D14 3.11495 -0.00002 -0.00023 -0.00063 -0.00085 3.11410 D15 3.12369 -0.00001 0.00020 -0.00056 -0.00036 3.12333 D16 -0.04696 -0.00002 -0.00014 -0.00092 -0.00107 -0.04803 D17 -2.75515 0.00000 -0.00173 -0.00149 -0.00321 -2.75836 D18 1.42931 0.00000 -0.00184 -0.00159 -0.00343 1.42588 D19 -0.61206 -0.00002 -0.00192 -0.00168 -0.00359 -0.61565 D20 0.40651 0.00000 -0.00181 -0.00119 -0.00300 0.40351 D21 -1.69221 0.00001 -0.00192 -0.00130 -0.00322 -1.69543 D22 2.54960 -0.00002 -0.00200 -0.00138 -0.00338 2.54622 D23 -0.00386 0.00001 0.00014 0.00007 0.00021 -0.00365 D24 3.13544 0.00000 -0.00013 0.00040 0.00027 3.13571 D25 -3.11841 0.00001 0.00046 0.00040 0.00087 -3.11754 D26 0.02090 0.00001 0.00019 0.00073 0.00092 0.02182 D27 0.23043 0.00001 0.00192 0.00280 0.00472 0.23515 D28 -1.90175 0.00002 0.00185 0.00297 0.00481 -1.89694 D29 2.25098 0.00000 0.00161 0.00271 0.00432 2.25531 D30 -2.93947 0.00000 0.00159 0.00245 0.00403 -2.93543 D31 1.21153 0.00001 0.00151 0.00262 0.00413 1.21566 D32 -0.91892 -0.00001 0.00127 0.00237 0.00364 -0.91528 D33 0.00339 0.00000 -0.00025 0.00015 -0.00010 0.00329 D34 -3.14095 0.00000 -0.00024 0.00021 -0.00004 -3.14099 D35 -3.13592 0.00000 0.00003 -0.00018 -0.00016 -3.13608 D36 0.00293 0.00000 0.00003 -0.00012 -0.00009 0.00283 D37 -0.88417 0.00001 0.00007 0.00058 0.00065 -0.88352 D38 1.06506 -0.00001 -0.00007 0.00040 0.00033 1.06539 D39 -0.84476 0.00001 -0.00160 -0.00236 -0.00395 -0.84872 D40 1.31256 -0.00001 -0.00151 -0.00270 -0.00421 1.30836 D41 -2.96021 0.00001 -0.00140 -0.00236 -0.00376 -2.96397 D42 1.18091 0.00001 0.00198 0.00108 0.00306 1.18397 D43 -2.98193 0.00000 0.00223 0.00106 0.00329 -2.97865 D44 -0.98415 0.00001 0.00221 0.00110 0.00331 -0.98084 D45 -0.79924 -0.00001 0.00177 0.00126 0.00303 -0.79621 D46 1.32110 -0.00002 0.00201 0.00125 0.00326 1.32435 D47 -2.96431 -0.00001 0.00199 0.00129 0.00328 -2.96102 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009893 0.001800 NO RMS Displacement 0.002374 0.001200 NO Predicted change in Energy=-1.817191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884903 -1.021568 0.184655 2 6 0 1.622224 -1.390028 0.644394 3 6 0 0.532165 -0.502602 0.549353 4 6 0 0.729984 0.767832 -0.016719 5 6 0 2.007828 1.129136 -0.479534 6 6 0 3.080105 0.244649 -0.379555 7 1 0 3.718281 -1.717949 0.262186 8 1 0 1.476243 -2.377255 1.079856 9 1 0 2.162573 2.112085 -0.924096 10 1 0 4.064527 0.535814 -0.740738 11 8 0 -2.307449 -0.439572 -1.034900 12 8 0 -1.570621 1.492470 0.510526 13 16 0 -2.207579 -0.064470 0.376737 14 6 0 -0.367156 1.781988 -0.199761 15 1 0 -0.623822 1.888445 -1.276426 16 1 0 -0.084969 2.774816 0.211610 17 6 0 -0.783292 -0.955507 1.084054 18 1 0 -0.810431 -0.806280 2.183237 19 1 0 -0.926433 -2.041472 0.916034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436741 1.408824 0.000000 4 C 2.808235 2.426834 1.404839 0.000000 5 C 2.415768 2.785335 2.428736 1.406281 0.000000 6 C 1.399908 2.417862 2.813050 2.434839 1.393589 7 H 1.088795 2.155706 3.422114 3.897026 3.403188 8 H 2.150255 1.088832 2.164957 3.413349 3.874152 9 H 3.401599 3.875169 3.415534 2.163946 1.089849 10 H 2.161782 3.404746 3.901310 3.420119 2.156448 11 O 5.365310 4.377868 3.252267 3.423524 4.625029 12 O 5.126234 4.303600 2.898884 2.468981 3.730620 13 S 5.185200 4.061543 2.779920 3.078442 4.464029 14 C 4.310869 3.838218 2.566964 1.505235 2.478919 15 H 4.786867 4.413917 3.222869 2.162274 2.852573 16 H 4.820104 4.521917 3.352073 2.178134 2.750590 17 C 3.777425 2.483671 1.490455 2.543934 3.818494 18 H 4.206682 2.937109 2.136437 3.112959 4.333447 19 H 4.012655 2.644583 2.151763 3.392040 4.539851 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 3.402445 2.475885 0.000000 9 H 2.150746 4.300773 4.963975 0.000000 10 H 1.088263 2.491021 4.301133 2.477031 0.000000 11 O 5.470226 6.294927 4.747961 5.148236 6.452906 12 O 4.896790 6.192006 4.958053 4.047073 5.851132 13 S 5.350433 6.153286 4.406120 5.052503 6.399094 14 C 3.778802 5.399421 4.725975 2.652010 4.635237 15 H 4.150364 5.850408 5.306462 2.817472 4.908889 16 H 4.094986 5.886612 5.452987 2.603937 4.810241 17 C 4.302135 4.639068 2.669622 4.703287 5.390293 18 H 4.775837 5.003080 2.985680 5.197223 5.840895 19 H 4.791372 4.701654 2.431550 5.493640 5.856362 11 12 13 14 15 11 O 0.000000 12 O 2.581481 0.000000 13 S 1.464033 1.687506 0.000000 14 C 3.065538 1.427114 2.670002 0.000000 15 H 2.883158 2.060684 3.009171 1.111943 0.000000 16 H 4.101889 1.985175 3.548842 1.111108 1.813909 17 C 2.660678 2.634656 1.822865 3.052086 3.699373 18 H 3.568185 2.942806 2.401197 3.546027 4.389264 19 H 2.877400 3.614992 2.416757 4.022019 4.510289 16 17 18 19 16 H 0.000000 17 C 3.894113 0.000000 18 H 4.151850 1.109598 0.000000 19 H 4.939727 1.108170 1.773403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958292 -0.860113 0.128781 2 6 0 -1.719086 -1.443549 -0.127056 3 6 0 -0.559198 -0.652489 -0.243977 4 6 0 -0.662683 0.741128 -0.100115 5 6 0 -1.917709 1.319829 0.159965 6 6 0 -3.059482 0.528738 0.272290 7 1 0 -3.846470 -1.483399 0.218949 8 1 0 -1.646510 -2.524576 -0.235072 9 1 0 -1.999661 2.400224 0.277447 10 1 0 -4.025348 0.988149 0.473192 11 8 0 2.225264 -0.317831 1.402843 12 8 0 1.707415 1.098149 -0.692599 13 16 0 2.201748 -0.385897 -0.059419 14 6 0 0.512615 1.678867 -0.171182 15 1 0 0.744513 2.090107 0.835556 16 1 0 0.330827 2.516398 -0.878329 17 6 0 0.727490 -1.342893 -0.542698 18 1 0 0.801172 -1.539235 -1.632298 19 1 0 0.770151 -2.332969 -0.046743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489270 0.7369149 0.6156183 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234627076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000139 -0.000038 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081840854E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037520 -0.000040431 0.000031654 2 6 0.000068307 -0.000010642 -0.000011147 3 6 -0.000019833 0.000033190 -0.000013394 4 6 -0.000033176 -0.000047867 0.000015669 5 6 0.000059039 0.000006397 -0.000008868 6 6 -0.000021020 0.000054026 -0.000020833 7 1 0.000005357 0.000003286 -0.000005929 8 1 -0.000011515 -0.000001410 -0.000004145 9 1 -0.000006113 -0.000001965 0.000005105 10 1 0.000003224 -0.000006442 0.000006094 11 8 0.000004139 0.000009576 0.000036242 12 8 -0.000033067 -0.000057222 -0.000020694 13 16 0.000002561 0.000052710 -0.000027009 14 6 0.000006912 0.000039005 -0.000005891 15 1 -0.000000383 -0.000014651 0.000008567 16 1 0.000000187 -0.000014495 0.000001631 17 6 0.000017668 -0.000014873 0.000025883 18 1 0.000005404 0.000006294 -0.000007606 19 1 -0.000010172 0.000005513 -0.000005328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068307 RMS 0.000024911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059228 RMS 0.000011778 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.28D-07 DEPred=-1.82D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.71D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00278 0.01125 0.01612 0.01784 Eigenvalues --- 0.01984 0.02079 0.02118 0.02122 0.02133 Eigenvalues --- 0.02485 0.04343 0.05196 0.06000 0.06567 Eigenvalues --- 0.07001 0.10123 0.10947 0.11464 0.12015 Eigenvalues --- 0.12718 0.15897 0.16001 0.16003 0.16036 Eigenvalues --- 0.19646 0.21337 0.22000 0.22195 0.22673 Eigenvalues --- 0.23302 0.24602 0.29396 0.32245 0.32686 Eigenvalues --- 0.32836 0.33218 0.34170 0.34874 0.34931 Eigenvalues --- 0.34997 0.35048 0.37240 0.38238 0.41604 Eigenvalues --- 0.43024 0.43931 0.45855 0.46253 0.60003 Eigenvalues --- 0.90850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.98933418D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35550 -0.29573 -0.18170 0.13513 -0.01320 Iteration 1 RMS(Cart)= 0.00038457 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00010 -0.00003 -0.00013 2.63296 R2 2.64544 0.00004 0.00002 0.00011 0.00012 2.64557 R3 2.05753 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00001 0.00011 0.00012 2.66242 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 -0.00012 -0.00001 -0.00013 2.65464 R7 2.81655 0.00001 -0.00009 0.00001 -0.00007 2.81648 R8 2.65749 0.00003 0.00004 0.00011 0.00015 2.65763 R9 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R10 2.63350 -0.00003 -0.00009 -0.00001 -0.00011 2.63339 R11 2.05952 0.00000 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.76662 -0.00004 -0.00004 -0.00003 -0.00007 2.76655 R14 3.18892 -0.00006 -0.00013 -0.00024 -0.00037 3.18856 R15 2.69686 0.00000 0.00007 0.00002 0.00009 2.69695 R16 3.44472 0.00002 0.00011 0.00009 0.00020 3.44492 R17 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R18 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R19 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R20 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A6 2.08791 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05701 0.00001 -0.00001 0.00002 0.00000 2.05701 A9 2.14556 -0.00001 0.00003 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00003 0.00000 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00004 0.00013 2.16008 A12 2.03666 -0.00001 -0.00012 -0.00003 -0.00016 2.03650 A13 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A19 2.05558 0.00001 0.00000 0.00030 0.00031 2.05589 A20 1.91620 0.00000 0.00009 0.00007 0.00016 1.91637 A21 1.87780 -0.00001 -0.00015 -0.00005 -0.00020 1.87760 A22 1.69643 0.00000 0.00011 0.00015 0.00027 1.69670 A23 2.00143 0.00000 -0.00013 0.00015 0.00003 2.00146 A24 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A25 1.95184 0.00000 -0.00001 -0.00004 -0.00005 1.95180 A26 1.88251 0.00000 0.00000 -0.00012 -0.00012 1.88238 A27 1.78357 0.00000 0.00002 -0.00004 -0.00003 1.78355 A28 1.90876 0.00001 0.00016 0.00007 0.00023 1.90899 A29 1.98435 0.00000 -0.00003 0.00001 -0.00001 1.98434 A30 1.91357 -0.00001 0.00002 -0.00003 -0.00001 1.91356 A31 1.93627 0.00001 0.00003 0.00004 0.00007 1.93633 A32 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A33 1.89574 -0.00001 -0.00011 -0.00010 -0.00021 1.89553 A34 1.85337 0.00000 0.00013 0.00004 0.00017 1.85354 D1 0.00024 0.00000 0.00002 0.00003 0.00005 0.00029 D2 3.13882 0.00000 0.00003 -0.00004 -0.00001 3.13880 D3 -3.13925 0.00000 -0.00001 0.00005 0.00005 -3.13921 D4 -0.00067 0.00000 0.00000 -0.00002 -0.00002 -0.00069 D5 -0.00156 0.00000 -0.00009 -0.00006 -0.00016 -0.00172 D6 -3.14048 0.00000 -0.00009 -0.00008 -0.00016 -3.14064 D7 3.13793 0.00000 -0.00007 -0.00008 -0.00015 3.13778 D8 -0.00098 0.00000 -0.00006 -0.00010 -0.00016 -0.00114 D9 -0.00060 0.00001 0.00011 0.00011 0.00022 -0.00038 D10 -3.12270 0.00001 0.00013 0.00024 0.00037 -3.12233 D11 -3.13918 0.00000 0.00010 0.00019 0.00028 -3.13890 D12 0.02191 0.00001 0.00012 0.00031 0.00043 0.02234 D13 0.00227 -0.00001 -0.00016 -0.00022 -0.00038 0.00189 D14 3.11410 -0.00001 -0.00045 0.00002 -0.00043 3.11367 D15 3.12333 -0.00001 -0.00018 -0.00035 -0.00054 3.12279 D16 -0.04803 -0.00001 -0.00048 -0.00011 -0.00058 -0.04861 D17 -2.75836 0.00000 -0.00006 0.00013 0.00007 -2.75830 D18 1.42588 0.00000 -0.00002 0.00009 0.00007 1.42595 D19 -0.61565 -0.00001 -0.00021 0.00003 -0.00017 -0.61582 D20 0.40351 0.00000 -0.00004 0.00025 0.00022 0.40373 D21 -1.69543 0.00000 0.00000 0.00022 0.00022 -1.69521 D22 2.54622 0.00000 -0.00018 0.00016 -0.00002 2.54620 D23 -0.00365 0.00000 0.00009 0.00019 0.00028 -0.00337 D24 3.13571 0.00000 0.00016 0.00007 0.00023 3.13594 D25 -3.11754 0.00000 0.00036 -0.00004 0.00032 -3.11722 D26 0.02182 0.00000 0.00043 -0.00016 0.00027 0.02209 D27 0.23515 0.00000 0.00059 -0.00051 0.00008 0.23523 D28 -1.89694 0.00000 0.00070 -0.00045 0.00026 -1.89668 D29 2.25531 0.00000 0.00052 -0.00050 0.00003 2.25533 D30 -2.93543 0.00000 0.00030 -0.00027 0.00003 -2.93540 D31 1.21566 0.00001 0.00042 -0.00021 0.00021 1.21587 D32 -0.91528 0.00000 0.00024 -0.00026 -0.00002 -0.91529 D33 0.00329 0.00000 0.00004 -0.00005 -0.00001 0.00328 D34 -3.14099 0.00000 0.00003 -0.00004 0.00000 -3.14099 D35 -3.13608 0.00000 -0.00003 0.00008 0.00004 -3.13603 D36 0.00283 0.00000 -0.00004 0.00009 0.00005 0.00288 D37 -0.88352 0.00000 -0.00004 -0.00066 -0.00069 -0.88422 D38 1.06539 -0.00001 -0.00013 -0.00062 -0.00075 1.06464 D39 -0.84872 0.00001 -0.00024 0.00084 0.00060 -0.84811 D40 1.30836 0.00000 -0.00036 0.00083 0.00047 1.30882 D41 -2.96397 0.00001 -0.00017 0.00084 0.00067 -2.96330 D42 1.18397 0.00000 0.00038 0.00019 0.00056 1.18454 D43 -2.97865 0.00000 0.00037 0.00018 0.00055 -2.97809 D44 -0.98084 0.00000 0.00045 0.00020 0.00065 -0.98019 D45 -0.79621 0.00000 0.00027 0.00006 0.00034 -0.79588 D46 1.32435 0.00000 0.00027 0.00006 0.00032 1.32468 D47 -2.96102 0.00000 0.00034 0.00008 0.00042 -2.96060 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-5.934530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,13) 1.464 -DE/DX = 0.0 ! ! R14 R(12,13) 1.6875 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.4271 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0658 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8579 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9313 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.756 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5013 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1255 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1587 -DE/DX = 0.0 ! ! A19 A(13,12,14) 117.776 -DE/DX = 0.0 ! ! A20 A(11,13,12) 109.7904 -DE/DX = 0.0 ! ! A21 A(11,13,17) 107.5897 -DE/DX = 0.0 ! ! A22 A(12,13,17) 97.1984 -DE/DX = 0.0 ! ! A23 A(4,14,12) 114.6736 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5177 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8325 -DE/DX = 0.0 ! ! A26 A(12,14,15) 107.8597 -DE/DX = 0.0 ! ! A27 A(12,14,16) 102.1911 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3637 -DE/DX = 0.0 ! ! A29 A(3,17,13) 113.6949 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6396 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.94 -DE/DX = 0.0 ! ! A32 A(13,17,18) 107.4296 -DE/DX = 0.0 ! ! A33 A(13,17,19) 108.6182 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1904 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.841 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.936 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.79 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0346 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -178.9175 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8618 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 1.2553 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1303 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 178.4247 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 178.9536 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -2.752 -DE/DX = 0.0 ! ! D17 D(2,3,17,13) -158.0426 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 81.6971 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -35.2743 -DE/DX = 0.0 ! ! D20 D(4,3,17,13) 23.1192 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -97.1411 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 145.8875 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2092 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.663 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -178.622 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 1.2502 -DE/DX = 0.0 ! ! D27 D(3,4,14,12) 13.473 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) -108.6868 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) 129.2196 -DE/DX = 0.0 ! ! D30 D(5,4,14,12) -168.188 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) 69.6522 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) -52.4414 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1884 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9653 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.684 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1623 -DE/DX = 0.0 ! ! D37 D(14,12,13,11) -50.6221 -DE/DX = 0.0 ! ! D38 D(14,12,13,17) 61.0421 -DE/DX = 0.0 ! ! D39 D(13,12,14,4) -48.6278 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) 74.9633 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) -169.8227 -DE/DX = 0.0 ! ! D42 D(11,13,17,3) 67.8367 -DE/DX = 0.0 ! ! D43 D(11,13,17,18) -170.6639 -DE/DX = 0.0 ! ! D44 D(11,13,17,19) -56.1979 -DE/DX = 0.0 ! ! D45 D(12,13,17,3) -45.6195 -DE/DX = 0.0 ! ! D46 D(12,13,17,18) 75.8799 -DE/DX = 0.0 ! ! D47 D(12,13,17,19) -169.6542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884903 -1.021568 0.184655 2 6 0 1.622224 -1.390028 0.644394 3 6 0 0.532165 -0.502602 0.549353 4 6 0 0.729984 0.767832 -0.016719 5 6 0 2.007828 1.129136 -0.479534 6 6 0 3.080105 0.244649 -0.379555 7 1 0 3.718281 -1.717949 0.262186 8 1 0 1.476243 -2.377255 1.079856 9 1 0 2.162573 2.112085 -0.924096 10 1 0 4.064527 0.535814 -0.740738 11 8 0 -2.307449 -0.439572 -1.034900 12 8 0 -1.570621 1.492470 0.510526 13 16 0 -2.207579 -0.064470 0.376737 14 6 0 -0.367156 1.781988 -0.199761 15 1 0 -0.623822 1.888445 -1.276426 16 1 0 -0.084969 2.774816 0.211610 17 6 0 -0.783292 -0.955507 1.084054 18 1 0 -0.810431 -0.806280 2.183237 19 1 0 -0.926433 -2.041472 0.916034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436741 1.408824 0.000000 4 C 2.808235 2.426834 1.404839 0.000000 5 C 2.415768 2.785335 2.428736 1.406281 0.000000 6 C 1.399908 2.417862 2.813050 2.434839 1.393589 7 H 1.088795 2.155706 3.422114 3.897026 3.403188 8 H 2.150255 1.088832 2.164957 3.413349 3.874152 9 H 3.401599 3.875169 3.415534 2.163946 1.089849 10 H 2.161782 3.404746 3.901310 3.420119 2.156448 11 O 5.365310 4.377868 3.252267 3.423524 4.625029 12 O 5.126234 4.303600 2.898884 2.468981 3.730620 13 S 5.185200 4.061543 2.779920 3.078442 4.464029 14 C 4.310869 3.838218 2.566964 1.505235 2.478919 15 H 4.786867 4.413917 3.222869 2.162274 2.852573 16 H 4.820104 4.521917 3.352073 2.178134 2.750590 17 C 3.777425 2.483671 1.490455 2.543934 3.818494 18 H 4.206682 2.937109 2.136437 3.112959 4.333447 19 H 4.012655 2.644583 2.151763 3.392040 4.539851 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 3.402445 2.475885 0.000000 9 H 2.150746 4.300773 4.963975 0.000000 10 H 1.088263 2.491021 4.301133 2.477031 0.000000 11 O 5.470226 6.294927 4.747961 5.148236 6.452906 12 O 4.896790 6.192006 4.958053 4.047073 5.851132 13 S 5.350433 6.153286 4.406120 5.052503 6.399094 14 C 3.778802 5.399421 4.725975 2.652010 4.635237 15 H 4.150364 5.850408 5.306462 2.817472 4.908889 16 H 4.094986 5.886612 5.452987 2.603937 4.810241 17 C 4.302135 4.639068 2.669622 4.703287 5.390293 18 H 4.775837 5.003080 2.985680 5.197223 5.840895 19 H 4.791372 4.701654 2.431550 5.493640 5.856362 11 12 13 14 15 11 O 0.000000 12 O 2.581481 0.000000 13 S 1.464033 1.687506 0.000000 14 C 3.065538 1.427114 2.670002 0.000000 15 H 2.883158 2.060684 3.009171 1.111943 0.000000 16 H 4.101889 1.985175 3.548842 1.111108 1.813909 17 C 2.660678 2.634656 1.822865 3.052086 3.699373 18 H 3.568185 2.942806 2.401197 3.546027 4.389264 19 H 2.877400 3.614992 2.416757 4.022019 4.510289 16 17 18 19 16 H 0.000000 17 C 3.894113 0.000000 18 H 4.151850 1.109598 0.000000 19 H 4.939727 1.108170 1.773403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958292 -0.860113 0.128781 2 6 0 -1.719086 -1.443549 -0.127056 3 6 0 -0.559198 -0.652489 -0.243977 4 6 0 -0.662683 0.741128 -0.100115 5 6 0 -1.917709 1.319829 0.159965 6 6 0 -3.059482 0.528738 0.272290 7 1 0 -3.846470 -1.483399 0.218949 8 1 0 -1.646510 -2.524576 -0.235072 9 1 0 -1.999661 2.400224 0.277447 10 1 0 -4.025348 0.988149 0.473192 11 8 0 2.225264 -0.317831 1.402843 12 8 0 1.707415 1.098149 -0.692599 13 16 0 2.201748 -0.385897 -0.059419 14 6 0 0.512615 1.678867 -0.171182 15 1 0 0.744513 2.090107 0.835556 16 1 0 0.330827 2.516398 -0.878329 17 6 0 0.727490 -1.342893 -0.542698 18 1 0 0.801172 -1.539235 -1.632298 19 1 0 0.770151 -2.332969 -0.046743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489270 0.7369149 0.6156183 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201289 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092753 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.691591 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572233 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.784116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019478 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852889 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844765 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805152 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807098 Mulliken charges: 1 1 C -0.119034 2 C -0.201289 3 C 0.103071 4 C -0.092753 5 C -0.142168 6 C -0.158012 7 H 0.145595 8 H 0.152065 9 H 0.147644 10 H 0.149182 11 O -0.691591 12 O -0.572233 13 S 1.215884 14 C -0.019478 15 H 0.147111 16 H 0.155235 17 C -0.606978 18 H 0.194848 19 H 0.192902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049224 3 C 0.103071 4 C -0.092753 5 C 0.005476 6 C -0.008830 11 O -0.691591 12 O -0.572233 13 S 1.215884 14 C 0.282867 17 C -0.219227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4423 Y= -0.9275 Z= -2.6642 Tot= 3.1683 N-N= 3.431234627076D+02 E-N=-6.145779987389D+02 KE=-3.440769353791D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|RS5215|20-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.8849030366,-1.0215684505,0.184654771|C,1.622224 2988,-1.3900279188,0.6443939149|C,0.5321652623,-0.5026022778,0.5493528 733|C,0.7299837237,0.7678318207,-0.0167189062|C,2.007828446,1.12913568 52,-0.4795335141|C,3.0801046834,0.2446488236,-0.3795551055|H,3.7182811 987,-1.7179485661,0.2621861117|H,1.4762426198,-2.3772550653,1.07985563 89|H,2.1625731388,2.112085075,-0.924096437|H,4.0645270597,0.5358136359 ,-0.7407378805|O,-2.3074492326,-0.4395720612,-1.0348997315|O,-1.570620 7389,1.4924700122,0.5105257744|S,-2.2075787573,-0.0644700075,0.3767370 263|C,-0.3671562847,1.7819879961,-0.1997612511|H,-0.6238224864,1.88844 53725,-1.2764257852|H,-0.0849692496,2.7748155326,0.2116096645|C,-0.783 2924037,-0.9555068331,1.0840542616|H,-0.810430701,-0.8062803797,2.1832 3687|H,-0.9264326136,-2.0414723937,0.9160337045||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0780082|RMSD=4.154e-009|RMSF=2.491e-005|Dipole=0.5 96499,-0.0792094,1.0916644|PG=C01 [X(C8H8O2S1)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:09:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8849030366,-1.0215684505,0.184654771 C,0,1.6222242988,-1.3900279188,0.6443939149 C,0,0.5321652623,-0.5026022778,0.5493528733 C,0,0.7299837237,0.7678318207,-0.0167189062 C,0,2.007828446,1.1291356852,-0.4795335141 C,0,3.0801046834,0.2446488236,-0.3795551055 H,0,3.7182811987,-1.7179485661,0.2621861117 H,0,1.4762426198,-2.3772550653,1.0798556389 H,0,2.1625731388,2.112085075,-0.924096437 H,0,4.0645270597,0.5358136359,-0.7407378805 O,0,-2.3074492326,-0.4395720612,-1.0348997315 O,0,-1.5706207389,1.4924700122,0.5105257744 S,0,-2.2075787573,-0.0644700075,0.3767370263 C,0,-0.3671562847,1.7819879961,-0.1997612511 H,0,-0.6238224864,1.8884453725,-1.2764257852 H,0,-0.0849692496,2.7748155326,0.2116096645 C,0,-0.7832924037,-0.9555068331,1.0840542616 H,0,-0.810430701,-0.8062803797,2.18323687 H,0,-0.9264326136,-2.0414723937,0.9160337045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.6875 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4271 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0658 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5522 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8579 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9313 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.756 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5013 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1255 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1587 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 117.776 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 109.7904 calculate D2E/DX2 analytically ! ! A21 A(11,13,17) 107.5897 calculate D2E/DX2 analytically ! ! A22 A(12,13,17) 97.1984 calculate D2E/DX2 analytically ! ! A23 A(4,14,12) 114.6736 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5177 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.8325 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 107.8597 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 102.1911 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3637 calculate D2E/DX2 analytically ! ! A29 A(3,17,13) 113.6949 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6396 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.94 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 107.4296 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 108.6182 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1904 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.841 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0386 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.936 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.79 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0346 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -178.9175 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8618 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 1.2553 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1303 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 178.4247 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 178.9536 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -2.752 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,13) -158.0426 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 81.6971 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -35.2743 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,13) 23.1192 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -97.1411 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 145.8875 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2092 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.663 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -178.622 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 1.2502 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,12) 13.473 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) -108.6868 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) 129.2196 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,12) -168.188 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) 69.6522 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) -52.4414 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1884 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9653 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.684 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1623 calculate D2E/DX2 analytically ! ! D37 D(14,12,13,11) -50.6221 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,17) 61.0421 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,4) -48.6278 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) 74.9633 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) -169.8227 calculate D2E/DX2 analytically ! ! D42 D(11,13,17,3) 67.8367 calculate D2E/DX2 analytically ! ! D43 D(11,13,17,18) -170.6639 calculate D2E/DX2 analytically ! ! D44 D(11,13,17,19) -56.1979 calculate D2E/DX2 analytically ! ! D45 D(12,13,17,3) -45.6195 calculate D2E/DX2 analytically ! ! D46 D(12,13,17,18) 75.8799 calculate D2E/DX2 analytically ! ! D47 D(12,13,17,19) -169.6542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884903 -1.021568 0.184655 2 6 0 1.622224 -1.390028 0.644394 3 6 0 0.532165 -0.502602 0.549353 4 6 0 0.729984 0.767832 -0.016719 5 6 0 2.007828 1.129136 -0.479534 6 6 0 3.080105 0.244649 -0.379555 7 1 0 3.718281 -1.717949 0.262186 8 1 0 1.476243 -2.377255 1.079856 9 1 0 2.162573 2.112085 -0.924096 10 1 0 4.064527 0.535814 -0.740738 11 8 0 -2.307449 -0.439572 -1.034900 12 8 0 -1.570621 1.492470 0.510526 13 16 0 -2.207579 -0.064470 0.376737 14 6 0 -0.367156 1.781988 -0.199761 15 1 0 -0.623822 1.888445 -1.276426 16 1 0 -0.084969 2.774816 0.211610 17 6 0 -0.783292 -0.955507 1.084054 18 1 0 -0.810431 -0.806280 2.183237 19 1 0 -0.926433 -2.041472 0.916034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436741 1.408824 0.000000 4 C 2.808235 2.426834 1.404839 0.000000 5 C 2.415768 2.785335 2.428736 1.406281 0.000000 6 C 1.399908 2.417862 2.813050 2.434839 1.393589 7 H 1.088795 2.155706 3.422114 3.897026 3.403188 8 H 2.150255 1.088832 2.164957 3.413349 3.874152 9 H 3.401599 3.875169 3.415534 2.163946 1.089849 10 H 2.161782 3.404746 3.901310 3.420119 2.156448 11 O 5.365310 4.377868 3.252267 3.423524 4.625029 12 O 5.126234 4.303600 2.898884 2.468981 3.730620 13 S 5.185200 4.061543 2.779920 3.078442 4.464029 14 C 4.310869 3.838218 2.566964 1.505235 2.478919 15 H 4.786867 4.413917 3.222869 2.162274 2.852573 16 H 4.820104 4.521917 3.352073 2.178134 2.750590 17 C 3.777425 2.483671 1.490455 2.543934 3.818494 18 H 4.206682 2.937109 2.136437 3.112959 4.333447 19 H 4.012655 2.644583 2.151763 3.392040 4.539851 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 3.402445 2.475885 0.000000 9 H 2.150746 4.300773 4.963975 0.000000 10 H 1.088263 2.491021 4.301133 2.477031 0.000000 11 O 5.470226 6.294927 4.747961 5.148236 6.452906 12 O 4.896790 6.192006 4.958053 4.047073 5.851132 13 S 5.350433 6.153286 4.406120 5.052503 6.399094 14 C 3.778802 5.399421 4.725975 2.652010 4.635237 15 H 4.150364 5.850408 5.306462 2.817472 4.908889 16 H 4.094986 5.886612 5.452987 2.603937 4.810241 17 C 4.302135 4.639068 2.669622 4.703287 5.390293 18 H 4.775837 5.003080 2.985680 5.197223 5.840895 19 H 4.791372 4.701654 2.431550 5.493640 5.856362 11 12 13 14 15 11 O 0.000000 12 O 2.581481 0.000000 13 S 1.464033 1.687506 0.000000 14 C 3.065538 1.427114 2.670002 0.000000 15 H 2.883158 2.060684 3.009171 1.111943 0.000000 16 H 4.101889 1.985175 3.548842 1.111108 1.813909 17 C 2.660678 2.634656 1.822865 3.052086 3.699373 18 H 3.568185 2.942806 2.401197 3.546027 4.389264 19 H 2.877400 3.614992 2.416757 4.022019 4.510289 16 17 18 19 16 H 0.000000 17 C 3.894113 0.000000 18 H 4.151850 1.109598 0.000000 19 H 4.939727 1.108170 1.773403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958292 -0.860113 0.128781 2 6 0 -1.719086 -1.443549 -0.127056 3 6 0 -0.559198 -0.652489 -0.243977 4 6 0 -0.662683 0.741128 -0.100115 5 6 0 -1.917709 1.319829 0.159965 6 6 0 -3.059482 0.528738 0.272290 7 1 0 -3.846470 -1.483399 0.218949 8 1 0 -1.646510 -2.524576 -0.235072 9 1 0 -1.999661 2.400224 0.277447 10 1 0 -4.025348 0.988149 0.473192 11 8 0 2.225264 -0.317831 1.402843 12 8 0 1.707415 1.098149 -0.692599 13 16 0 2.201748 -0.385897 -0.059419 14 6 0 0.512615 1.678867 -0.171182 15 1 0 0.744513 2.090107 0.835556 16 1 0 0.330827 2.516398 -0.878329 17 6 0 0.727490 -1.342893 -0.542698 18 1 0 0.801172 -1.539235 -1.632298 19 1 0 0.770151 -2.332969 -0.046743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489270 0.7369149 0.6156183 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1234627076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081840861E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201289 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092753 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.691591 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572233 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.784116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019478 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852889 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844765 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805152 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807098 Mulliken charges: 1 1 C -0.119034 2 C -0.201289 3 C 0.103071 4 C -0.092753 5 C -0.142168 6 C -0.158012 7 H 0.145595 8 H 0.152065 9 H 0.147644 10 H 0.149182 11 O -0.691591 12 O -0.572233 13 S 1.215884 14 C -0.019478 15 H 0.147111 16 H 0.155235 17 C -0.606978 18 H 0.194848 19 H 0.192902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049224 3 C 0.103071 4 C -0.092753 5 C 0.005476 6 C -0.008830 11 O -0.691591 12 O -0.572233 13 S 1.215884 14 C 0.282867 17 C -0.219227 APT charges: 1 1 C -0.133487 2 C -0.242757 3 C 0.192380 4 C -0.109761 5 C -0.124430 6 C -0.241833 7 H 0.180702 8 H 0.178506 9 H 0.170479 10 H 0.188373 11 O -0.775169 12 O -0.781056 13 S 1.564295 14 C 0.083819 15 H 0.113397 16 H 0.131761 17 C -0.813887 18 H 0.200805 19 H 0.217877 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064251 3 C 0.192380 4 C -0.109761 5 C 0.046049 6 C -0.053460 11 O -0.775169 12 O -0.781056 13 S 1.564295 14 C 0.328977 17 C -0.395204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4423 Y= -0.9275 Z= -2.6642 Tot= 3.1683 N-N= 3.431234627076D+02 E-N=-6.145779987447D+02 KE=-3.440769353734D+01 Exact polarizability: 119.843 0.605 102.520 -1.172 0.691 50.096 Approx polarizability: 87.923 -0.831 93.837 -2.989 0.626 44.300 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5118 -0.1010 -0.0852 1.0369 1.2788 2.9060 Low frequencies --- 28.0490 97.3067 141.4323 Diagonal vibrational polarizability: 183.2993615 48.6065897 58.5079088 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0484 97.3066 141.4323 Red. masses -- 4.1177 5.3542 2.9740 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6999 9.0407 11.4346 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 8 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.20 9 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 10 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 11 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 12 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 13 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 14 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 15 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 16 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 17 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 18 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5637 254.8553 294.4449 Red. masses -- 3.1011 3.3822 7.3307 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3685 3.3201 19.5516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 -0.06 0.01 0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 -0.06 -0.01 -0.01 0.02 0.07 -0.02 7 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 -0.01 8 1 0.07 -0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 0.12 9 1 0.04 -0.03 0.28 -0.07 0.01 0.02 0.24 -0.06 0.05 10 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 0.07 0.19 -0.06 11 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 12 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 13 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 14 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 15 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 16 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.09 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 18 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 -0.04 0.01 -0.10 19 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 339.0021 393.0359 410.0852 Red. masses -- 5.8886 9.0079 2.4849 Frc consts -- 0.3987 0.8199 0.2462 IR Inten -- 20.3625 26.3170 12.1369 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.02 0.19 0.04 0.02 0.02 0.00 0.06 2 6 0.15 0.05 -0.01 0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 0.22 0.02 0.09 -0.05 -0.13 0.03 -0.03 0.18 4 6 -0.01 0.21 0.03 0.12 -0.04 0.00 0.05 -0.03 0.20 5 6 -0.11 0.02 0.02 0.20 0.03 0.02 0.00 0.01 -0.15 6 6 -0.02 -0.14 -0.01 0.20 0.05 -0.11 0.03 0.00 0.03 7 1 0.16 -0.24 -0.04 0.17 0.08 0.13 0.02 0.00 0.12 8 1 0.32 0.06 -0.03 0.10 -0.06 0.08 -0.09 0.04 -0.55 9 1 -0.28 0.01 0.05 0.25 0.03 0.11 -0.06 0.05 -0.54 10 1 -0.08 -0.26 -0.02 0.18 0.07 -0.24 0.03 0.01 0.05 11 8 -0.02 0.16 -0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 12 8 0.10 -0.02 0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 13 16 -0.07 -0.19 -0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 14 6 0.07 0.13 -0.01 -0.09 0.17 0.05 -0.01 0.02 0.00 15 1 0.04 0.27 -0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 16 1 0.20 0.02 -0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 17 6 -0.10 0.00 0.05 -0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 -0.18 -0.19 0.08 0.12 -0.14 -0.10 -0.11 0.19 -0.05 19 1 -0.26 0.04 0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0805 454.8367 568.7207 Red. masses -- 6.2512 2.7000 6.2561 Frc consts -- 0.7036 0.3291 1.1922 IR Inten -- 21.6887 1.4225 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 8 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 9 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 10 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 11 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 12 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 13 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 14 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 15 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 16 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 17 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 18 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8582 639.1981 663.1215 Red. masses -- 6.2069 3.4262 5.8104 Frc consts -- 1.3780 0.8248 1.5054 IR Inten -- 36.0202 26.4141 68.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.01 -0.02 -0.01 0.08 0.02 0.00 -0.06 2 6 0.15 0.04 -0.05 -0.03 0.01 -0.08 -0.02 -0.10 0.06 3 6 0.14 -0.03 0.09 0.03 -0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 -0.06 0.02 0.00 0.02 -0.22 -0.01 -0.04 0.19 5 6 -0.18 0.07 0.07 0.05 -0.05 0.07 -0.02 0.07 -0.05 6 6 -0.19 0.10 0.02 0.01 0.00 -0.08 0.05 0.02 0.05 7 1 0.28 -0.02 -0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 8 1 0.02 0.05 -0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 9 1 -0.07 0.08 0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 10 1 -0.30 -0.09 -0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 11 8 0.05 -0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 12 8 0.21 0.17 -0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 13 16 -0.13 -0.02 0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 14 6 -0.03 -0.24 -0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 15 1 -0.03 -0.48 0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 16 1 -0.13 -0.07 0.18 0.00 0.32 0.19 -0.46 0.01 0.02 17 6 0.08 -0.08 -0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 18 1 0.05 -0.06 -0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 19 1 0.12 -0.12 -0.07 0.05 -0.15 -0.23 -0.17 0.11 0.20 16 17 18 A A A Frequencies -- 747.0167 792.7600 828.0726 Red. masses -- 4.9324 1.2669 4.6030 Frc consts -- 1.6217 0.4691 1.8596 IR Inten -- 22.7592 47.7793 13.0761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 -0.03 -0.05 0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 -0.03 0.01 0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 -0.06 0.08 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 -0.06 0.16 0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 0.06 -0.03 -0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 -0.07 0.02 -0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 8 1 -0.03 -0.03 -0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 9 1 -0.17 0.15 -0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 10 1 -0.03 -0.13 -0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 11 8 0.02 0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.01 12 8 0.03 0.03 -0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 13 16 0.12 0.08 0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 14 6 0.01 0.06 -0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 15 1 0.02 -0.06 0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 16 1 0.11 0.15 0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 17 6 -0.21 -0.38 -0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 18 1 -0.31 -0.39 -0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 1 -0.22 -0.32 -0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8649 873.4650 897.5164 Red. masses -- 1.9680 2.7180 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3176 16.6406 10.1607 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.02 0.10 0.03 -0.01 -0.02 0.01 -0.06 2 6 0.03 -0.01 0.02 0.06 0.09 -0.04 -0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 0.09 -0.05 0.01 -0.01 0.05 4 6 0.04 -0.03 -0.02 0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 -0.10 -0.05 0.06 -0.15 0.02 0.02 -0.01 0.09 6 6 -0.05 0.04 -0.04 -0.01 0.02 0.04 0.00 0.00 0.03 7 1 0.10 -0.01 0.11 0.16 -0.07 -0.06 0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 0.07 0.25 0.06 -0.06 0.51 9 1 0.16 -0.12 0.26 0.11 -0.10 -0.31 -0.09 0.05 -0.53 10 1 0.03 0.03 0.32 -0.03 0.08 -0.26 -0.03 0.02 -0.18 11 8 0.02 0.01 0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 12 8 -0.03 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.02 13 16 0.02 -0.01 0.01 0.04 0.03 0.00 0.00 -0.01 0.00 14 6 -0.02 -0.02 0.01 -0.06 -0.11 0.00 -0.01 0.03 -0.06 15 1 -0.04 0.00 0.00 -0.12 -0.08 0.01 -0.04 -0.19 0.05 16 1 -0.05 -0.04 -0.01 -0.16 -0.12 -0.01 0.11 0.19 0.12 17 6 -0.10 0.10 -0.15 -0.22 -0.03 0.11 0.02 0.02 -0.05 18 1 -0.38 -0.47 -0.03 -0.22 0.38 0.02 -0.12 -0.18 -0.01 19 1 -0.02 0.33 0.40 -0.43 -0.16 -0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8703 971.1851 984.4334 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2866 8.7465 0.4745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 0.02 -0.01 0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 -0.01 0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 0.02 -0.02 0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 -0.02 0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 0.04 -0.01 0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 8 1 -0.08 0.04 -0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 9 1 -0.03 0.01 -0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 10 1 0.09 -0.03 0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 11 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.03 -0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 15 1 -0.05 -0.35 0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 16 1 0.12 0.29 0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 17 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.10 0.02 0.04 0.01 0.00 0.06 0.02 0.01 19 1 -0.15 -0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0292 1070.2383 1092.8895 Red. masses -- 2.3505 5.3035 1.7022 Frc consts -- 1.5502 3.5791 1.1979 IR Inten -- 96.0678 124.0030 39.5767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.05 -0.18 -0.02 0.01 -0.05 -0.01 2 6 0.08 0.04 0.02 -0.17 -0.05 0.03 -0.04 0.00 0.03 3 6 -0.06 -0.07 -0.09 0.11 0.17 -0.03 0.02 0.04 -0.07 4 6 -0.05 0.05 0.03 0.12 -0.16 -0.03 0.03 -0.05 0.00 5 6 0.07 0.01 -0.01 -0.17 0.00 0.03 -0.05 0.02 0.01 6 6 -0.01 -0.08 -0.01 0.04 0.19 0.01 0.00 0.05 0.00 7 1 0.12 -0.14 -0.03 -0.27 0.29 0.07 -0.05 0.03 0.00 8 1 -0.13 0.04 -0.10 0.38 0.00 -0.10 0.16 0.03 -0.10 9 1 -0.15 -0.01 -0.01 0.40 0.05 -0.06 0.13 0.04 -0.03 10 1 0.07 0.09 0.00 -0.17 -0.25 0.00 -0.07 -0.11 0.00 11 8 0.01 0.01 0.19 0.01 0.01 0.27 0.00 0.00 -0.13 12 8 0.01 0.00 0.00 0.06 -0.05 -0.02 0.00 0.00 0.00 13 16 0.00 -0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 0.08 14 6 -0.02 0.00 0.00 -0.06 0.08 0.02 0.01 0.01 -0.01 15 1 0.03 -0.01 -0.01 -0.06 -0.06 0.06 0.02 -0.01 0.00 16 1 0.06 0.01 -0.01 -0.08 0.04 0.03 -0.07 0.04 0.05 17 6 0.00 -0.01 0.06 0.06 0.00 0.03 0.01 -0.01 0.03 18 1 -0.66 0.13 -0.05 -0.14 0.10 -0.02 -0.71 0.06 -0.04 19 1 0.58 -0.05 -0.08 -0.17 -0.09 -0.13 0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.6138 1151.5131 1155.3827 Red. masses -- 5.7582 1.2212 1.3543 Frc consts -- 4.2149 0.9541 1.0652 IR Inten -- 37.0775 4.8384 4.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 0.02 0.11 0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 0.05 -0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 -0.10 -0.10 -0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 0.01 0.00 0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 0.09 -0.06 -0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 0.08 -0.05 -0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 8 1 -0.24 0.07 0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 9 1 -0.07 -0.01 -0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 10 1 0.07 -0.07 -0.02 0.08 0.15 0.00 0.16 0.52 0.02 11 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.28 -0.18 -0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 13 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 15 1 0.26 0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 16 1 -0.61 0.10 0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 17 6 -0.09 0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 18 1 0.05 0.05 0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 19 1 -0.03 0.10 0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4987 1204.4514 1234.9948 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2254 39.4312 44.1004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 2 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 -0.01 0.01 4 6 -0.02 0.06 0.03 0.02 0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 -0.01 -0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 -0.26 0.38 0.08 -0.06 0.12 0.02 -0.14 0.21 0.04 8 1 0.27 -0.03 -0.05 0.27 0.04 -0.02 0.35 0.05 -0.05 9 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 0.27 0.01 -0.04 10 1 0.24 0.48 0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 11 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 14 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.01 0.01 15 1 -0.42 0.00 0.11 0.02 0.01 -0.01 0.04 -0.08 0.03 16 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 -0.01 -0.05 -0.07 17 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 -0.04 0.04 0.02 18 1 -0.02 -0.05 0.00 0.40 0.48 -0.09 0.24 -0.42 0.12 19 1 0.10 -0.04 -0.06 0.45 0.22 0.46 0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7007 1245.3261 1275.7701 Red. masses -- 1.1665 1.2192 1.4381 Frc consts -- 1.0613 1.1140 1.3790 IR Inten -- 19.1106 4.0949 45.8939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.06 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 8 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 9 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 10 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 15 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 16 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 17 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 18 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 37 38 39 A A A Frequencies -- 1282.1370 1304.3029 1347.7529 Red. masses -- 2.0716 1.3131 4.2124 Frc consts -- 2.0065 1.3161 4.5081 IR Inten -- 32.7107 16.5582 1.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 -0.01 -0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 -0.06 0.13 0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 0.05 0.16 0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.06 -0.10 -0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 8 1 -0.60 -0.10 0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 9 1 0.65 0.02 -0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 10 1 -0.08 -0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 13 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 -0.07 0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 15 1 0.06 0.01 -0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 16 1 0.09 -0.04 -0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 17 6 0.09 -0.07 -0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 18 1 0.00 0.10 -0.04 0.12 -0.02 0.02 0.07 0.00 0.04 19 1 0.09 0.01 0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8990 1535.4625 1645.0327 Red. masses -- 4.6876 4.9085 10.4027 Frc consts -- 6.0323 6.8183 16.5861 IR Inten -- 18.4591 35.5780 0.9492 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.18 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 8 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 9 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 10 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 16 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 17 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5912 2647.8701 2663.4567 Red. masses -- 10.6791 1.0840 1.0861 Frc consts -- 17.0798 4.4779 4.5394 IR Inten -- 16.6907 51.2334 102.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 15 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 0.14 0.02 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 17 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 0.06 -0.02 0.03 0.00 0.00 0.01 0.06 -0.16 -0.71 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.5677 2732.0765 2747.7486 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6093 4.7578 IR Inten -- 65.5858 102.8453 26.3361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 8 1 0.00 0.00 0.00 -0.01 0.11 0.01 -0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 -0.05 0.62 0.07 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 -0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.20 0.52 0.01 0.01 0.02 0.00 0.01 0.02 16 1 -0.15 0.62 -0.51 -0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4808 2757.7647 2767.2943 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0424 205.8719 130.6682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 8 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 9 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 10 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.833652449.049572931.59105 X 0.99998 0.00115 -0.00653 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14893 0.73691 0.61562 Zero-point vibrational energy 355785.1 (Joules/Mol) 85.03467 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.36 140.00 203.49 324.54 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.41 818.26 883.20 919.66 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.27 1539.83 1572.42 1603.68 1656.77 1662.34 1672.57 1732.93 1776.88 1787.97 1791.74 1835.55 1844.71 1876.60 1939.11 2126.36 2209.19 2366.83 2370.51 3809.69 3832.12 3901.34 3930.84 3953.39 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.881 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136536D-45 -45.864754 -105.607499 Total V=0 0.292429D+17 16.466021 37.914415 Vib (Bot) 0.181442D-59 -59.741262 -137.559339 Vib (Bot) 1 0.738249D+01 0.868203 1.999110 Vib (Bot) 2 0.211017D+01 0.324317 0.746767 Vib (Bot) 3 0.143713D+01 0.157497 0.362650 Vib (Bot) 4 0.874863D+00 -0.058060 -0.133687 Vib (Bot) 5 0.764038D+00 -0.116885 -0.269138 Vib (Bot) 6 0.647887D+00 -0.188500 -0.434038 Vib (Bot) 7 0.548085D+00 -0.261152 -0.601325 Vib (Bot) 8 0.455786D+00 -0.341239 -0.785732 Vib (Bot) 9 0.431400D+00 -0.365119 -0.840719 Vib (Bot) 10 0.396431D+00 -0.401833 -0.925254 Vib (Bot) 11 0.375547D+00 -0.425336 -0.979372 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239775D+00 -0.620196 -1.428055 Vib (V=0) 0.388609D+03 2.589513 5.962575 Vib (V=0) 1 0.789940D+01 0.897594 2.066787 Vib (V=0) 2 0.266860D+01 0.426283 0.981552 Vib (V=0) 3 0.202163D+01 0.305701 0.703903 Vib (V=0) 4 0.150766D+01 0.178304 0.410561 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131839D+01 0.120043 0.276409 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117657D+01 0.070616 0.162599 Vib (V=0) 9 0.116038D+01 0.064602 0.148751 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051279 0.118075 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943994 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037519 -0.000040430 0.000031653 2 6 0.000068306 -0.000010641 -0.000011146 3 6 -0.000019832 0.000033189 -0.000013394 4 6 -0.000033176 -0.000047865 0.000015668 5 6 0.000059038 0.000006397 -0.000008868 6 6 -0.000021018 0.000054026 -0.000020833 7 1 0.000005357 0.000003286 -0.000005929 8 1 -0.000011515 -0.000001410 -0.000004145 9 1 -0.000006113 -0.000001965 0.000005105 10 1 0.000003224 -0.000006442 0.000006094 11 8 0.000004139 0.000009576 0.000036242 12 8 -0.000033068 -0.000057222 -0.000020694 13 16 0.000002561 0.000052710 -0.000027009 14 6 0.000006913 0.000039005 -0.000005892 15 1 -0.000000383 -0.000014651 0.000008567 16 1 0.000000187 -0.000014495 0.000001631 17 6 0.000017668 -0.000014873 0.000025882 18 1 0.000005404 0.000006294 -0.000007606 19 1 -0.000010171 0.000005513 -0.000005327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068306 RMS 0.000024911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059229 RMS 0.000011778 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52485 0.53148 0.53978 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 69.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068171 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84448 0.00001 0.00000 0.00002 0.00002 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.76662 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R14 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R15 2.69686 0.00000 0.00000 0.00005 0.00005 2.69690 R16 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R17 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R18 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R20 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05701 0.00001 0.00000 0.00007 0.00007 2.05707 A9 2.14556 -0.00001 0.00000 -0.00007 -0.00007 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00011 0.00011 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 2.05558 0.00001 0.00000 0.00045 0.00045 2.05603 A20 1.91620 0.00000 0.00000 0.00018 0.00018 1.91639 A21 1.87780 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A22 1.69643 0.00000 0.00000 0.00016 0.00016 1.69659 A23 2.00143 0.00000 0.00000 0.00014 0.00014 2.00157 A24 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A25 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A26 1.88251 0.00000 0.00000 -0.00017 -0.00017 1.88234 A27 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78357 A28 1.90876 0.00001 0.00000 0.00021 0.00021 1.90897 A29 1.98435 0.00000 0.00000 -0.00010 -0.00010 1.98425 A30 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A31 1.93627 0.00001 0.00000 0.00018 0.00018 1.93645 A32 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A33 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A34 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13882 0.00000 0.00000 -0.00004 -0.00004 3.13877 D3 -3.13925 0.00000 0.00000 0.00002 0.00002 -3.13924 D4 -0.00067 0.00000 0.00000 -0.00003 -0.00003 -0.00070 D5 -0.00156 0.00000 0.00000 -0.00029 -0.00029 -0.00185 D6 -3.14048 0.00000 0.00000 -0.00031 -0.00031 -3.14078 D7 3.13793 0.00000 0.00000 -0.00031 -0.00031 3.13762 D8 -0.00098 0.00000 0.00000 -0.00032 -0.00032 -0.00131 D9 -0.00060 0.00001 0.00000 0.00047 0.00047 -0.00014 D10 -3.12270 0.00001 0.00000 0.00075 0.00075 -3.12195 D11 -3.13918 0.00000 0.00000 0.00051 0.00051 -3.13867 D12 0.02191 0.00001 0.00000 0.00079 0.00079 0.02270 D13 0.00227 -0.00001 0.00000 -0.00063 -0.00063 0.00164 D14 3.11410 -0.00001 0.00000 -0.00070 -0.00070 3.11340 D15 3.12333 -0.00001 0.00000 -0.00093 -0.00093 3.12240 D16 -0.04803 -0.00001 0.00000 -0.00099 -0.00099 -0.04902 D17 -2.75836 0.00000 0.00000 0.00082 0.00082 -2.75754 D18 1.42588 0.00000 0.00000 0.00091 0.00091 1.42680 D19 -0.61565 -0.00001 0.00000 0.00068 0.00068 -0.61497 D20 0.40351 0.00000 0.00000 0.00111 0.00111 0.40462 D21 -1.69543 0.00000 0.00000 0.00120 0.00120 -1.69423 D22 2.54622 0.00000 0.00000 0.00097 0.00097 2.54719 D23 -0.00365 0.00000 0.00000 0.00035 0.00035 -0.00330 D24 3.13571 0.00000 0.00000 0.00035 0.00035 3.13606 D25 -3.11754 0.00000 0.00000 0.00040 0.00040 -3.11714 D26 0.02182 0.00000 0.00000 0.00040 0.00040 0.02222 D27 0.23515 0.00000 0.00000 -0.00031 -0.00031 0.23484 D28 -1.89694 0.00000 0.00000 -0.00007 -0.00007 -1.89702 D29 2.25531 0.00000 0.00000 -0.00023 -0.00023 2.25507 D30 -2.93543 0.00000 0.00000 -0.00037 -0.00037 -2.93580 D31 1.21566 0.00001 0.00000 -0.00013 -0.00013 1.21553 D32 -0.91528 0.00000 0.00000 -0.00029 -0.00029 -0.91557 D33 0.00329 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14099 0.00000 0.00000 0.00013 0.00013 -3.14086 D35 -3.13608 0.00000 0.00000 0.00012 0.00012 -3.13596 D36 0.00283 0.00000 0.00000 0.00013 0.00013 0.00297 D37 -0.88352 0.00000 0.00000 -0.00083 -0.00083 -0.88435 D38 1.06539 -0.00001 0.00000 -0.00084 -0.00084 1.06454 D39 -0.84872 0.00001 0.00000 0.00115 0.00115 -0.84757 D40 1.30836 0.00000 0.00000 0.00092 0.00092 1.30928 D41 -2.96397 0.00001 0.00000 0.00109 0.00109 -2.96288 D42 1.18397 0.00000 0.00000 -0.00003 -0.00003 1.18395 D43 -2.97865 0.00000 0.00000 -0.00018 -0.00018 -2.97883 D44 -0.98084 0.00000 0.00000 -0.00007 -0.00007 -0.98091 D45 -0.79621 0.00000 0.00000 -0.00025 -0.00025 -0.79646 D46 1.32435 0.00000 0.00000 -0.00041 -0.00041 1.32395 D47 -2.96102 0.00000 0.00000 -0.00030 -0.00030 -2.96132 Item Value Threshold Converged? 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904,-0.00000640,0.00000887,0.00002102,-0.00005403,0.00002083,-0.000005 36,-0.00000329,0.00000593,0.00001151,0.00000141,0.00000414,0.00000611, 0.00000196,-0.00000511,-0.00000322,0.00000644,-0.00000609,-0.00000414, -0.00000958,-0.00003624,0.00003307,0.00005722,0.00002069,-0.00000256,- 0.00005271,0.00002701,-0.00000691,-0.00003900,0.00000589,0.00000038,0. 00001465,-0.00000857,-0.00000019,0.00001449,-0.00000163,-0.00001767,0. 00001487,-0.00002588,-0.00000540,-0.00000629,0.00000761,0.00001017,-0. 00000551,0.00000533|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:09:45 2017.