Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8076. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\D iels Alder\ENDO adduct and TS\ENDO product min.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 -1.05263 -0.01548 0. C -2.28422 -0.33598 0.57165 C -3.33449 0.59656 0.55892 C -3.14171 1.8561 -0.03985 C -1.90132 2.1647 -0.61893 C -0.85973 1.23636 -0.59569 H -4.83194 0.78591 2.0919 H -0.24199 -0.7427 0.01196 H -2.43381 -1.31493 1.02324 C -4.65885 0.25398 1.13779 C -4.22738 2.89198 -0.06308 H -1.74938 3.13322 -1.09432 H 0.09961 1.48284 -1.04679 H -4.15666 3.55017 -0.95489 O -5.57101 2.39173 -0.1086 S -5.95544 0.76536 -0.05738 O -5.67799 0.07544 -1.31233 H -4.1997 3.5149 0.85682 H -4.76013 -0.82283 1.3591 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(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,16) 1.8361 estimate D2E/DX2 ! ! R15 R(10,19) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,15) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(16,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1001 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9466 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2563 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.877 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.666 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6141 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5567 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6707 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7688 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4388 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6399 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0235 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3952 estimate D2E/DX2 ! ! A20 A(3,10,16) 108.1628 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.6359 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.4862 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3687 estimate D2E/DX2 ! ! A24 A(16,10,19) 109.7174 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0495 estimate D2E/DX2 ! ! A26 A(4,11,15) 115.9375 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8585 estimate D2E/DX2 ! ! A28 A(14,11,15) 103.9354 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3237 estimate D2E/DX2 ! ! A30 A(15,11,18) 104.1868 estimate D2E/DX2 ! ! A31 A(11,15,16) 123.6159 estimate D2E/DX2 ! ! A32 A(10,16,15) 97.3829 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.0951 estimate D2E/DX2 ! ! A34 A(15,16,17) 112.9528 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.319 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2663 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5685 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6233 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2727 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.962 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2095 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2573 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4619 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.622 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -133.2385 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -11.8051 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0659 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 45.0736 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 166.507 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2768 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8497 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -150.0204 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -30.9466 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.5417 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.6934 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 149.7672 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.7446 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9936 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.281 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -59.2822 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 57.5423 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 61.6817 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 178.5062 estimate D2E/DX2 ! ! D41 D(19,10,16,15) 177.4975 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -65.6779 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 3.2187 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 126.6408 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -118.8783 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 37.3929 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -74.7413 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052632 -0.015480 0.000000 2 6 0 -2.284224 -0.335977 0.571649 3 6 0 -3.334490 0.596555 0.558919 4 6 0 -3.141708 1.856102 -0.039850 5 6 0 -1.901317 2.164697 -0.618926 6 6 0 -0.859728 1.236355 -0.595693 7 1 0 -4.831940 0.785914 2.091904 8 1 0 -0.241990 -0.742696 0.011957 9 1 0 -2.433814 -1.314927 1.023243 10 6 0 -4.658853 0.253981 1.137786 11 6 0 -4.227384 2.891984 -0.063077 12 1 0 -1.749383 3.133220 -1.094315 13 1 0 0.099610 1.482844 -1.046793 14 1 0 -4.156661 3.550171 -0.954891 15 8 0 -5.571014 2.391733 -0.108604 16 16 0 -5.955445 0.765364 -0.057378 17 8 0 -5.677989 0.075442 -1.312325 18 1 0 -4.199698 3.514897 0.856819 19 1 0 -4.760130 -0.822829 1.359101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427726 1.404577 0.000000 4 C 2.805111 2.431958 1.407888 0.000000 5 C 2.420022 2.795972 2.429068 1.403257 0.000000 6 C 1.399697 2.421591 2.804803 2.429090 1.395445 7 H 4.393343 3.171856 2.151338 2.923450 4.223529 8 H 1.089094 2.156246 3.414135 3.894201 3.406510 9 H 2.154821 1.088420 2.163464 3.418582 3.884335 10 C 3.791042 2.511459 1.485389 2.501069 3.786935 11 C 4.305389 3.820796 2.540302 1.500761 2.499700 12 H 3.405481 3.885462 3.417662 2.163676 1.089548 13 H 2.160651 3.407364 3.893181 3.414586 2.156781 14 H 4.822933 4.575860 3.419274 2.176534 2.668143 15 O 5.120766 4.325059 2.944536 2.488605 3.711960 16 S 4.964936 3.884133 2.697726 3.017803 4.325439 17 O 4.808783 3.903366 3.043863 3.350024 4.371389 18 H 4.806425 4.310405 3.058439 2.162165 3.046870 19 H 4.030448 2.643334 2.165038 3.428269 4.583745 6 7 8 9 10 6 C 0.000000 7 H 4.817109 0.000000 8 H 2.160436 5.265973 0.000000 9 H 3.407013 3.362525 2.480774 0.000000 10 C 4.289914 1.106008 4.665783 2.724957 0.000000 11 C 3.790237 3.073266 5.394432 4.700541 2.930409 12 H 2.153650 5.016373 4.303347 4.973782 4.662329 13 H 1.088383 5.887046 2.488106 4.304743 5.378239 14 H 4.043827 4.168942 5.889665 5.527241 3.936542 15 O 4.875282 2.822609 6.183662 4.986224 2.637330 16 S 5.145673 2.425304 5.909536 4.230513 1.836050 17 O 5.007686 3.579014 5.654481 4.232337 2.659616 18 H 4.296155 3.061456 5.874040 5.145216 3.305047 19 H 4.824375 1.769240 4.715380 2.401397 1.103973 11 12 13 14 15 11 C 0.000000 12 H 2.694835 0.000000 13 H 4.655776 2.478866 0.000000 14 H 1.110650 2.447095 4.732666 0.000000 15 O 1.434456 4.015756 5.819128 2.014590 0.000000 16 S 2.740208 4.936896 6.177168 3.434575 1.671971 17 O 3.405552 4.983119 5.952473 3.809979 2.612583 18 H 1.111304 3.155415 5.122209 1.812564 2.018427 19 H 4.013259 5.543841 5.892498 4.984161 3.625617 16 17 18 19 16 S 0.000000 17 O 1.458721 0.000000 18 H 3.387969 4.326706 0.000000 19 H 2.440809 2.964097 4.402526 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 -2.823407 -0.914161 0.155669 2 6 0 -1.608982 -1.421600 -0.306930 3 6 0 -0.509635 -0.567271 -0.492389 4 6 0 -0.635850 0.804747 -0.202933 5 6 0 -1.859735 1.302794 0.269491 6 6 0 -2.950152 0.449660 0.443906 7 1 0 1.001467 -0.815050 -2.003492 8 1 0 -3.672329 -1.581297 0.298456 9 1 0 -1.511180 -2.484771 -0.518494 10 6 0 0.796249 -1.102654 -0.955435 11 6 0 0.504433 1.760071 -0.401408 12 1 0 -1.960532 2.361448 0.506572 13 1 0 -3.896311 0.843199 0.810633 14 1 0 0.466342 2.609087 0.313619 15 8 0 1.818712 1.214599 -0.220304 16 16 0 2.114358 -0.397424 0.110547 17 8 0 1.795243 -0.763665 1.486010 18 1 0 0.513997 2.154420 -1.440347 19 1 0 0.839653 -2.205242 -0.921182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720722 0.7881684 0.6593820 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 344.5169098771 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) = -0.772088295664E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-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 -0.57990 -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 0.12389 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 -- 0.21653 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 4.111148 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 4.111329 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125194 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164449 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.807120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846204 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853550 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585866 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675151 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860761 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111148 2 C -0.194253 3 C 0.100500 4 C -0.111329 5 C -0.125194 6 C -0.164449 7 H 0.192880 8 H 0.145569 9 H 0.153796 10 C -0.609072 11 C -0.010965 12 H 0.147115 13 H 0.149910 14 H 0.146450 15 O -0.585866 16 S 1.222748 17 O -0.675151 18 H 0.139239 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034421 2 C -0.040457 3 C 0.100500 4 C -0.111329 5 C 0.021921 6 C -0.014539 10 C -0.226971 11 C 0.274723 15 O -0.585866 16 S 1.222748 17 O -0.675151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6183 Y= 0.1601 Z= -3.7745 Tot= 3.8281 N-N= 3.445169098771D+02 E-N=-6.173558224003D+02 KE=-3.445379805010D+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 0.000058852 0.000034651 0.000099315 2 6 0.000042613 0.000026272 0.000033239 3 6 0.000020504 -0.000043099 -0.000045418 4 6 -0.000026989 -0.000001056 -0.000070320 5 6 0.000027491 -0.000037772 -0.000018100 6 6 0.000034986 0.000033698 0.000064064 7 1 0.000004819 -0.000022125 -0.000015552 8 1 -0.000002471 0.000013792 0.000014335 9 1 0.000003349 0.000005723 0.000004337 10 6 0.000014213 -0.000084122 -0.000066272 11 6 -0.000134887 0.000024381 -0.000184349 12 1 0.000001907 -0.000005673 -0.000002832 13 1 -0.000001093 0.000004975 0.000011063 14 1 -0.000058530 -0.000153636 0.000127036 15 8 0.000217251 0.000118360 0.000249434 16 16 -0.000073977 -0.000019738 0.000052824 17 8 -0.000108940 0.000198185 -0.000023214 18 1 -0.000021105 -0.000099369 -0.000211503 19 1 0.000002008 0.000006553 -0.000018087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249434 RMS 0.000082221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263332 RMS 0.000093742 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 0.12344 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 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-2.13786826D-05 EMin= 1.07673133D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689694 RMS(Int)= 0.00002380 Iteration 2 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05682 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 0.00040 0.00040 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 2.83608 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 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 R14 3.46963 0.00010 0.00000 0.00051 0.00051 3.47014 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.09882 -0.00020 0.00000 -0.00060 -0.00060 2.09822 R17 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09190 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 2.10602 0.00008 0.00000 -0.00063 -0.00063 2.10539 A9 2.08766 -0.00007 0.00000 0.00100 0.00099 2.08865 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12355 -0.00007 0.00000 0.00072 0.00071 2.12426 A12 2.07291 0.00007 0.00000 -0.00061 -0.00061 2.07230 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 2.09348 -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 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A20 1.88780 0.00022 0.00000 0.00291 0.00291 1.89070 A21 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A22 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85597 A24 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A25 1.95563 0.00004 0.00000 0.00049 0.00049 1.95612 A26 2.02349 0.00023 0.00000 0.00176 0.00175 2.02524 A27 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.81402 -0.00003 0.00000 0.00006 0.00007 1.81408 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81840 -0.00017 0.00000 -0.00132 -0.00132 1.81709 A31 2.15751 0.00002 0.00000 0.00045 0.00044 2.15795 A32 1.69965 -0.00009 0.00000 0.00057 0.00056 1.70021 A33 1.86916 0.00026 0.00000 0.00175 0.00175 1.87092 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 D1 -0.00557 -0.00007 0.00000 -0.00247 -0.00247 -0.00804 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12947 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00635 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11756 0.00008 0.00000 0.00621 0.00621 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 -0.00341 -0.00342 -3.11459 D16 0.04297 0.00004 0.00000 0.00148 0.00148 0.04445 D17 1.87836 -0.00011 0.00000 -0.01084 -0.01084 1.86752 D18 -2.32545 -0.00024 0.00000 -0.01168 -0.01169 -2.33714 D19 -0.20604 -0.00006 0.00000 -0.00931 -0.00931 -0.21534 D20 -1.29269 -0.00007 0.00000 -0.00602 -0.00602 -1.29871 D21 0.78668 -0.00020 0.00000 -0.00686 -0.00687 0.77982 D22 2.90610 -0.00002 0.00000 -0.00448 -0.00449 2.90161 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 3.11378 D26 -0.02481 -0.00005 0.00000 -0.00409 -0.00409 -0.02890 D27 -2.61835 0.00001 0.00000 0.00503 0.00503 -2.61332 D28 -0.54012 0.00017 0.00000 0.00679 0.00679 -0.53333 D29 1.52789 0.00003 0.00000 0.00559 0.00559 1.53348 D30 0.53570 0.00006 0.00000 0.00989 0.00989 0.54559 D31 2.61393 0.00022 0.00000 0.01165 0.01165 2.62558 D32 -1.60124 0.00009 0.00000 0.01045 0.01045 -1.59080 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 -1.03467 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00430 0.00001 0.00000 0.00426 0.00426 1.00857 D39 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D40 3.11552 -0.00006 0.00000 0.00365 0.00365 3.11917 D41 3.09792 0.00003 0.00000 0.00284 0.00284 3.10076 D42 -1.14630 -0.00011 0.00000 0.00231 0.00231 -1.14399 D43 0.05618 -0.00021 0.00000 -0.00859 -0.00860 0.04758 D44 2.21030 -0.00004 0.00000 -0.00684 -0.00684 2.20346 D45 -2.07482 -0.00010 0.00000 -0.00754 -0.00754 -2.08236 D46 0.65263 0.00001 0.00000 0.00281 0.00280 0.65543 D47 -1.30448 -0.00019 0.00000 0.00090 0.00090 -1.30358 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036067 0.001800 NO RMS Displacement 0.006896 0.001200 NO Predicted change in Energy=-1.072212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049465 -0.013575 0.004266 2 6 0 -2.282869 -0.336450 0.570625 3 6 0 -3.335036 0.593968 0.553972 4 6 0 -3.142567 1.853556 -0.045080 5 6 0 -1.901227 2.163215 -0.621705 6 6 0 -0.857340 1.237665 -0.592789 7 1 0 -4.827021 0.777689 2.092054 8 1 0 -0.236958 -0.738585 0.021107 9 1 0 -2.431530 -1.314775 1.023863 10 6 0 -4.658570 0.250313 1.134628 11 6 0 -4.226804 2.891032 -0.066150 12 1 0 -1.749272 3.131902 -1.096739 13 1 0 0.103286 1.486042 -1.040081 14 1 0 -4.160471 3.545894 -0.960348 15 8 0 -5.571976 2.395165 -0.100131 16 16 0 -5.961577 0.770174 -0.050269 17 8 0 -5.697075 0.084513 -1.310275 18 1 0 -4.191947 3.516930 0.851017 19 1 0 -4.760364 -0.827323 1.351561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.427986 1.404639 0.000000 4 C 2.805296 2.431933 1.408001 0.000000 5 C 2.419866 2.795644 2.429106 1.403321 0.000000 6 C 1.399639 2.421467 2.805064 2.429314 1.395413 7 H 4.388038 3.166822 2.150690 2.926126 4.224267 8 H 1.089078 2.156254 3.414341 3.894372 3.406382 9 H 2.154716 1.088414 2.163428 3.418557 3.884009 10 C 3.791173 2.511244 1.485599 2.502072 3.787721 11 C 4.305483 3.821127 2.540926 1.500791 2.499334 12 H 3.405285 3.885138 3.417689 2.163661 1.089543 13 H 2.160636 3.407284 3.893437 3.414770 2.156774 14 H 4.824795 4.576228 3.418826 2.176661 2.670330 15 O 5.125039 4.327801 2.945515 2.489659 3.714866 16 S 4.974543 3.891403 2.700903 3.020027 4.330536 17 O 4.830933 3.920689 3.051916 3.354958 4.382190 18 H 4.801733 4.309494 3.060431 2.161250 3.041192 19 H 4.030900 2.643634 2.165127 3.428554 4.583858 6 7 8 9 10 6 C 0.000000 7 H 4.814388 0.000000 8 H 2.160395 5.258952 0.000000 9 H 3.406845 3.355266 2.480657 0.000000 10 C 4.290476 1.105968 4.665672 2.724239 0.000000 11 C 3.790021 3.079663 5.394498 4.701059 2.932863 12 H 2.153519 5.018292 4.303178 4.973467 4.663321 13 H 1.088376 5.883873 2.488141 4.304618 5.378815 14 H 4.046442 4.174255 5.891855 5.527425 3.936734 15 O 4.879581 2.824334 6.188497 4.988930 2.638054 16 S 5.154233 2.424216 5.920533 4.238160 1.836318 17 O 5.026687 3.579571 5.680048 4.250881 2.661491 18 H 4.289432 3.073586 5.868568 5.145320 3.311941 19 H 4.824756 1.768852 4.715843 2.401762 1.103957 11 12 13 14 15 11 C 0.000000 12 H 2.694123 0.000000 13 H 4.655343 2.478717 0.000000 14 H 1.110330 2.450279 4.735923 0.000000 15 O 1.434059 4.018591 5.823968 2.014074 0.000000 16 S 2.740024 4.941292 6.186660 3.431741 1.671787 17 O 3.403835 4.991725 5.973397 3.803256 2.611362 18 H 1.110927 3.147803 5.113686 1.811870 2.016809 19 H 4.015066 5.544033 5.892936 4.982952 3.626369 16 17 18 19 16 S 0.000000 17 O 1.458666 0.000000 18 H 3.389480 4.326440 0.000000 19 H 2.441318 2.965509 4.409782 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 -2.829042 -0.912934 0.154417 2 6 0 -1.613010 -1.422992 -0.300996 3 6 0 -0.511659 -0.570633 -0.484082 4 6 0 -0.637272 0.802224 -0.197807 5 6 0 -1.861989 1.302258 0.270534 6 6 0 -2.954761 0.451334 0.440698 7 1 0 0.993872 -0.828935 -1.998059 8 1 0 -3.679872 -1.578404 0.293446 9 1 0 -1.516320 -2.486440 -0.511645 10 6 0 0.793287 -1.108913 -0.947087 11 6 0 0.501933 1.757893 -0.400985 12 1 0 -1.962576 2.361604 0.504567 13 1 0 -3.902049 0.847029 0.802130 14 1 0 0.468130 2.605801 0.315075 15 8 0 1.817873 1.214040 -0.230536 16 16 0 2.118310 -0.395836 0.105482 17 8 0 1.812041 -0.753919 1.485947 18 1 0 0.504746 2.153550 -1.439063 19 1 0 0.836873 -2.211229 -0.905608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767108 0.7856695 0.6574101 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 344.4172217132 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 -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) = -0.772250673866E-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 -0.000002579 -0.000041211 -0.000033143 2 6 0.000027439 0.000082979 0.000169947 3 6 -0.000059723 0.000052732 -0.000008974 4 6 -0.000050570 -0.000150655 0.000101668 5 6 0.000023317 0.000087553 0.000164537 6 6 0.000006409 0.000004406 -0.000017726 7 1 0.000006906 0.000012709 0.000061940 8 1 0.000001994 0.000008177 0.000021179 9 1 -0.000019996 -0.000027889 -0.000050369 10 6 0.000012033 0.000057313 -0.000310892 11 6 -0.000099600 -0.000059462 -0.000288069 12 1 -0.000027996 -0.000022248 -0.000076687 13 1 -0.000002720 0.000002673 -0.000004019 14 1 0.000031772 -0.000086687 -0.000048311 15 8 0.000088742 0.000007581 0.000296310 16 16 0.000024535 -0.000133970 0.000083191 17 8 0.000010263 0.000130441 0.000042717 18 1 0.000040276 0.000079725 0.000000358 19 1 -0.000010502 -0.000004166 -0.000103657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310892 RMS 0.000093551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178427 RMS 0.000057116 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= 3.76D-02 DXNew= 5.0454D-01 1.1265D-01 Trust test= 1.51D+00 RLast= 3.76D-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 --- 0.15036 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 0.34523 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39523 0.40648 Eigenvalues --- 0.41478 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44606056D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08265 -1.08265 Iteration 1 RMS(Cart)= 0.01384146 RMS(Int)= 0.00010896 Iteration 2 RMS(Cart)= 0.00012942 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 2.05683 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 2.65197 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00006 -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 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R14 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46898 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00013 2.08605 R16 2.09822 -0.00001 -0.00065 0.00002 -0.00064 2.09758 R17 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R18 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00031 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09983 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 2.10539 -0.00001 -0.00068 -0.00153 -0.00216 2.10322 A9 2.08865 -0.00002 0.00108 0.00168 0.00268 2.09134 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12426 0.00003 0.00076 0.00185 0.00253 2.12679 A12 2.07230 -0.00005 -0.00066 -0.00175 -0.00236 2.06995 A13 2.10234 -0.00001 0.00030 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 1.94309 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A20 1.89070 0.00015 0.00315 0.00352 0.00662 1.89732 A21 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A22 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A23 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A25 1.95612 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A26 2.02524 0.00004 0.00190 0.00148 0.00328 2.02852 A27 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A28 1.81408 0.00006 0.00007 0.00063 0.00074 1.81482 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A30 1.81709 -0.00004 -0.00143 -0.00016 -0.00156 1.81553 A31 2.15795 -0.00002 0.00048 0.00031 0.00068 2.15863 A32 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70111 A33 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A34 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 D1 -0.00804 0.00000 -0.00267 0.00101 -0.00167 -0.00971 D2 3.12947 -0.00004 0.00074 -0.00320 -0.00246 3.12701 D3 3.14040 0.00001 -0.00225 0.00104 -0.00122 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00317 -0.00201 -0.00728 D5 -0.00023 0.00001 0.00091 0.00055 0.00145 0.00122 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13318 D7 3.13451 0.00000 0.00049 0.00051 0.00100 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D10 3.12377 -0.00004 0.00672 -0.00196 0.00475 3.12852 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01374 0.00000 0.00330 0.00225 0.00554 -0.00820 D13 0.00260 0.00002 0.00146 0.00154 0.00300 0.00560 D14 -3.12155 0.00001 0.00677 0.00116 0.00792 -3.11362 D15 -3.11459 0.00004 -0.00370 0.00150 -0.00221 -3.11680 D16 0.04445 0.00003 0.00160 0.00111 0.00271 0.04716 D17 1.86752 -0.00005 -0.01174 -0.01018 -0.02191 1.84561 D18 -2.33714 -0.00008 -0.01265 -0.00908 -0.02175 -2.35889 D19 -0.21534 -0.00005 -0.01008 -0.00925 -0.01933 -0.23468 D20 -1.29871 -0.00008 -0.00652 -0.01011 -0.01663 -1.31534 D21 0.77982 -0.00010 -0.00743 -0.00901 -0.01647 0.76335 D22 2.90161 -0.00007 -0.00486 -0.00918 -0.01405 2.88756 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 3.11378 0.00000 -0.00837 0.00041 -0.00795 3.10583 D26 -0.02890 -0.00004 -0.00443 -0.00408 -0.00850 -0.03740 D27 -2.61332 0.00005 0.00545 0.01213 0.01760 -2.59572 D28 -0.53333 0.00014 0.00735 0.01342 0.02079 -0.51254 D29 1.53348 0.00008 0.00606 0.01347 0.01952 1.55300 D30 0.54559 0.00003 0.01070 0.01173 0.02245 0.56804 D31 2.62558 0.00013 0.01261 0.01302 0.02564 2.65122 D32 -1.59080 0.00007 0.01131 0.01307 0.02437 -1.56642 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00343 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00291 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01010 -1.01977 D38 1.00857 -0.00004 0.00462 0.00301 0.00764 1.01621 D39 1.08073 0.00007 0.00453 0.00593 0.01046 1.09119 D40 3.11917 -0.00005 0.00395 0.00406 0.00800 3.12717 D41 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 D42 -1.14399 -0.00006 0.00250 0.00316 0.00566 -1.13833 D43 0.04758 -0.00015 -0.00931 -0.01793 -0.02725 0.02033 D44 2.20346 -0.00012 -0.00740 -0.01759 -0.02500 2.17846 D45 -2.08236 -0.00008 -0.00816 -0.01743 -0.02558 -2.10793 D46 0.65543 0.00000 0.00303 0.00872 0.01172 0.66715 D47 -1.30358 -0.00001 0.00098 0.00859 0.00957 -1.29401 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058133 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-1.620307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044415 -0.009979 0.012518 2 6 0 -2.280021 -0.335866 0.572241 3 6 0 -3.335591 0.590601 0.548456 4 6 0 -3.143761 1.850145 -0.050786 5 6 0 -1.900971 2.161725 -0.623344 6 6 0 -0.853814 1.240199 -0.587073 7 1 0 -4.819890 0.756224 2.094289 8 1 0 -0.229336 -0.731864 0.036170 9 1 0 -2.428095 -1.314314 1.025447 10 6 0 -4.658017 0.242069 1.128392 11 6 0 -4.225717 2.889946 -0.072635 12 1 0 -1.750602 3.129080 -1.101646 13 1 0 0.107981 1.490904 -1.030520 14 1 0 -4.168609 3.532123 -0.976201 15 8 0 -5.573373 2.401743 -0.079348 16 16 0 -5.971599 0.779078 -0.036055 17 8 0 -5.727837 0.105673 -1.306617 18 1 0 -4.175173 3.528103 0.835064 19 1 0 -4.759942 -0.838239 1.331174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428459 1.404684 0.000000 4 C 2.805588 2.431637 1.407956 0.000000 5 C 2.419567 2.794828 2.428925 1.403364 0.000000 6 C 1.399565 2.421168 2.805462 2.429711 1.395372 7 H 4.378932 3.155983 2.149459 2.933840 4.228599 8 H 1.089051 2.156269 3.414699 3.894638 3.406197 9 H 2.154503 1.088430 2.163277 3.418224 3.883196 10 C 3.790359 2.509617 1.485466 2.503865 3.788793 11 C 4.305519 3.821972 2.542650 1.500764 2.497605 12 H 3.404959 3.884332 3.417440 2.163532 1.089569 13 H 2.160693 3.407123 3.893828 3.415079 2.156776 14 H 4.825416 4.574471 3.416292 2.176179 2.672954 15 O 5.131890 4.331887 2.946530 2.491603 3.720225 16 S 4.990202 3.903957 2.706606 3.023916 4.338967 17 O 4.867025 3.951266 3.065826 3.361212 4.397626 18 H 4.795441 4.311722 3.068544 2.159649 3.027530 19 H 4.028649 2.641660 2.164026 3.427720 4.581881 6 7 8 9 10 6 C 0.000000 7 H 4.811828 0.000000 8 H 2.160424 5.246280 0.000000 9 H 3.406481 3.339197 2.480415 0.000000 10 C 4.290809 1.106126 4.664195 2.721301 0.000000 11 C 3.788937 3.098608 5.394479 4.702449 2.939490 12 H 2.153343 5.026427 4.302994 4.972651 4.664864 13 H 1.088370 5.881165 2.488434 4.304407 5.379147 14 H 4.048729 4.190190 5.892737 5.524847 3.936151 15 O 4.886840 2.828456 6.196093 4.992236 2.638314 16 S 5.167977 2.421842 5.938161 4.250353 1.835705 17 O 5.055788 3.579629 5.721718 4.282894 2.663153 18 H 4.276495 3.112013 5.861330 5.151459 3.334247 19 H 4.822594 1.768686 4.713252 2.399506 1.103891 11 12 13 14 15 11 C 0.000000 12 H 2.691141 0.000000 13 H 4.653580 2.478510 0.000000 14 H 1.109993 2.454575 4.739066 0.000000 15 O 1.433375 4.023392 5.831993 2.013819 0.000000 16 S 2.739563 4.947202 6.201367 3.422559 1.671377 17 O 3.395769 5.000140 6.004321 3.779011 2.608061 18 H 1.110728 3.128675 5.096665 1.811282 2.014894 19 H 4.019383 5.542053 5.890601 4.977321 3.626117 16 17 18 19 16 S 0.000000 17 O 1.458500 0.000000 18 H 3.397519 4.325574 0.000000 19 H 2.439906 2.964073 4.433173 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 -2.838425 -0.910095 0.152959 2 6 0 -1.620558 -1.424812 -0.292104 3 6 0 -0.515307 -0.576539 -0.470958 4 6 0 -0.639363 0.797792 -0.191379 5 6 0 -1.865249 1.302068 0.269425 6 6 0 -2.961776 0.455170 0.435123 7 1 0 0.982126 -0.862528 -1.986241 8 1 0 -3.692206 -1.572663 0.287474 9 1 0 -1.525181 -2.489450 -0.497357 10 6 0 0.788071 -1.122624 -0.928787 11 6 0 0.498530 1.754118 -0.398578 12 1 0 -1.963635 2.362046 0.501648 13 1 0 -3.909960 0.854796 0.789800 14 1 0 0.473498 2.595048 0.325504 15 8 0 1.816979 1.210914 -0.253028 16 16 0 2.124717 -0.394137 0.097125 17 8 0 1.838833 -0.731805 1.486900 18 1 0 0.487143 2.159573 -1.432596 19 1 0 0.830708 -2.223983 -0.867419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852373 0.7816871 0.6542886 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 344.2778097135 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003195 -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) = -0.772482876458E-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 -0.000034394 -0.000079073 -0.000082337 2 6 0.000043520 -0.000062364 0.000017242 3 6 -0.000015192 0.000244039 -0.000055101 4 6 -0.000109021 -0.000338383 0.000338261 5 6 0.000061114 0.000117223 0.000029560 6 6 -0.000019880 0.000000437 -0.000065547 7 1 0.000031260 0.000032196 0.000137150 8 1 0.000006189 0.000006005 0.000021859 9 1 0.000009586 -0.000020655 0.000010231 10 6 -0.000189862 0.000197816 -0.000252332 11 6 -0.000064161 -0.000062152 -0.000391993 12 1 0.000008456 0.000018397 -0.000010576 13 1 0.000000977 0.000004922 0.000004290 14 1 0.000128275 0.000020342 -0.000265275 15 8 -0.000060321 0.000057921 0.000518230 16 16 0.000102865 -0.000117257 0.000012973 17 8 0.000152999 -0.000113005 -0.000054171 18 1 -0.000010983 0.000234596 0.000174573 19 1 -0.000041429 -0.000141005 -0.000087036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518230 RMS 0.000145773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307512 RMS 0.000085270 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 2.6966D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16009 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 0.34986 Eigenvalues --- 0.35000 0.35605 0.38693 0.39698 0.40805 Eigenvalues --- 0.41478 0.44522 0.45347 0.45804 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47084099D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78757 -0.76238 -0.02519 Iteration 1 RMS(Cart)= 0.01694515 RMS(Int)= 0.00019094 Iteration 2 RMS(Cart)= 0.00022086 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 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65197 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 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R14 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R15 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R17 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R18 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00012 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 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 2.09460 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A11 2.12679 0.00016 0.00201 0.00213 0.00393 2.13072 A12 2.06995 -0.00017 -0.00187 -0.00190 -0.00362 2.06633 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 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 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A20 1.89732 -0.00007 0.00528 0.00139 0.00658 1.90390 A21 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A22 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88781 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A26 2.02852 -0.00015 0.00263 0.00084 0.00318 2.03171 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81482 0.00016 0.00058 0.00126 0.00195 1.81677 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81553 0.00001 -0.00126 -0.00132 -0.00250 1.81303 A31 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A32 1.70111 0.00011 0.00072 -0.00005 0.00051 1.70162 A33 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A34 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12701 0.00000 -0.00192 0.00104 -0.00089 3.12612 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00122 -0.00001 0.00117 0.00010 0.00126 0.00248 D6 -3.13318 -0.00001 0.00113 -0.00068 0.00045 -3.13273 D7 3.13551 0.00001 0.00080 0.00122 0.00201 3.13752 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00658 D10 3.12852 -0.00007 0.00390 0.00034 0.00422 3.13274 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00820 -0.00004 0.00444 -0.00159 0.00284 -0.00536 D13 0.00560 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11362 -0.00008 0.00640 -0.00092 0.00546 -3.10816 D15 -3.11680 0.00004 -0.00183 0.00061 -0.00122 -3.11803 D16 0.04716 -0.00002 0.00217 -0.00049 0.00166 0.04882 D17 1.84561 0.00000 -0.01753 -0.00718 -0.02470 1.82091 D18 -2.35889 0.00008 -0.01743 -0.00600 -0.02347 -2.38237 D19 -0.23468 -0.00004 -0.01546 -0.00678 -0.02226 -0.25694 D20 -1.31534 -0.00005 -0.01325 -0.00759 -0.02084 -1.33618 D21 0.76335 0.00003 -0.01314 -0.00642 -0.01962 0.74373 D22 2.88756 -0.00009 -0.01118 -0.00720 -0.01840 2.86916 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00297 0.00063 -0.00234 3.12349 D25 3.10583 0.00010 -0.00646 0.00015 -0.00629 3.09954 D26 -0.03740 0.00005 -0.00680 0.00175 -0.00502 -0.04242 D27 -2.59572 0.00007 0.01399 0.01301 0.02705 -2.56867 D28 -0.51254 0.00009 0.01655 0.01457 0.03116 -0.48138 D29 1.55300 0.00006 0.01551 0.01344 0.02894 1.58194 D30 0.56804 0.00001 0.01793 0.01190 0.02986 0.59790 D31 2.65122 0.00002 0.02049 0.01346 0.03397 2.68520 D32 -1.56642 0.00000 0.01946 0.01233 0.03175 -1.53467 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 -1.01977 -0.00004 0.00808 0.00138 0.00952 -1.01025 D38 1.01621 -0.00003 0.00613 0.00055 0.00670 1.02290 D39 1.09119 -0.00001 0.00834 0.00206 0.01041 1.10161 D40 3.12717 0.00000 0.00639 0.00123 0.00759 3.13477 D41 3.10888 0.00003 0.00647 0.00192 0.00842 3.11730 D42 -1.13833 0.00004 0.00451 0.00110 0.00560 -1.13272 D43 0.02033 -0.00009 -0.02168 -0.02061 -0.04229 -0.02196 D44 2.17846 -0.00019 -0.01986 -0.02033 -0.04020 2.13826 D45 -2.10793 -0.00011 -0.02033 -0.02017 -0.04047 -2.14840 D46 0.66715 0.00007 0.00930 0.01266 0.02190 0.68905 D47 -1.29401 0.00022 0.00756 0.01301 0.02058 -1.27342 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056150 0.001800 NO RMS Displacement 0.016932 0.001200 NO Predicted change in Energy=-1.451478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039456 -0.006484 0.020799 2 6 0 -2.277282 -0.335806 0.573464 3 6 0 -3.336362 0.586907 0.543452 4 6 0 -3.145377 1.846536 -0.055641 5 6 0 -1.901020 2.160192 -0.624293 6 6 0 -0.850449 1.242961 -0.580703 7 1 0 -4.812314 0.728958 2.098439 8 1 0 -0.221435 -0.724691 0.052087 9 1 0 -2.424120 -1.314146 1.027433 10 6 0 -4.657798 0.231941 1.121993 11 6 0 -4.224970 2.889204 -0.081109 12 1 0 -1.751778 3.126852 -1.104490 13 1 0 0.112795 1.496737 -1.019201 14 1 0 -4.180278 3.511679 -0.999073 15 8 0 -5.574632 2.409825 -0.050071 16 16 0 -5.981495 0.789339 -0.019224 17 8 0 -5.757550 0.132929 -1.302213 18 1 0 -4.155008 3.546351 0.811803 19 1 0 -4.760251 -0.851932 1.306074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429209 1.404974 0.000000 4 C 2.806141 2.431456 1.407854 0.000000 5 C 2.419281 2.793957 2.428798 1.403627 0.000000 6 C 1.399514 2.420838 2.806046 2.430368 1.395318 7 H 4.369430 3.144147 2.148626 2.944099 4.235248 8 H 1.089017 2.156286 3.415333 3.895157 3.406030 9 H 2.154202 1.088484 2.163429 3.418065 3.882377 10 C 3.789706 2.508003 1.485565 2.506223 3.790447 11 C 4.306146 3.823957 2.545638 1.501109 2.495446 12 H 3.404625 3.883514 3.417300 2.163657 1.089631 13 H 2.160777 3.406943 3.894401 3.415625 2.156751 14 H 4.825181 4.571369 3.412604 2.175727 2.676191 15 O 5.139201 4.335874 2.947058 2.493713 3.726590 16 S 5.005865 3.916430 2.711883 3.026971 4.346909 17 O 4.902062 3.981225 3.078105 3.363605 4.409330 18 H 4.791136 4.319005 3.082288 2.158978 3.010693 19 H 4.026292 2.639743 2.163171 3.426925 4.579782 6 7 8 9 10 6 C 0.000000 7 H 4.810236 0.000000 8 H 2.160494 5.232286 0.000000 9 H 3.406073 3.320361 2.480036 0.000000 10 C 4.291531 1.106502 4.662742 2.718206 0.000000 11 C 3.787757 3.124430 5.395023 4.705324 2.948871 12 H 2.153089 5.037413 4.302790 4.971881 4.667193 13 H 1.088358 5.879274 2.488797 4.304150 5.379868 14 H 4.050911 4.211601 5.892725 5.520815 3.934924 15 O 4.895002 2.832408 6.204220 4.995467 2.637707 16 S 5.181569 2.419736 5.956145 4.263221 1.834459 17 O 5.082557 3.579547 5.763525 4.316600 2.663839 18 H 4.262017 3.166257 5.855934 5.164000 3.366649 19 H 4.820275 1.769114 4.710576 2.397663 1.104158 11 12 13 14 15 11 C 0.000000 12 H 2.687092 0.000000 13 H 4.651364 2.478141 0.000000 14 H 1.110014 2.461060 4.742455 0.000000 15 O 1.432604 4.029905 5.841213 2.014673 0.000000 16 S 2.738365 4.953006 6.216167 3.408170 1.671067 17 O 3.381856 5.004885 6.033326 3.741074 2.604914 18 H 1.110868 3.102205 5.076184 1.811384 2.012423 19 H 4.025780 5.540077 5.888100 4.969021 3.625108 16 17 18 19 16 S 0.000000 17 O 1.458454 0.000000 18 H 3.409951 4.323037 0.000000 19 H 2.437544 2.961034 4.467159 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 -2.848387 -0.906076 0.151100 2 6 0 -1.628670 -1.426589 -0.281866 3 6 0 -0.518796 -0.583102 -0.456971 4 6 0 -0.640507 0.792911 -0.185260 5 6 0 -1.867719 1.302498 0.266893 6 6 0 -2.968717 0.460554 0.427656 7 1 0 0.970518 -0.904027 -1.972077 8 1 0 -3.705915 -1.564889 0.279824 9 1 0 -1.535689 -2.492481 -0.481930 10 6 0 0.783058 -1.139277 -0.907247 11 6 0 0.496716 1.750346 -0.393509 12 1 0 -1.963896 2.363595 0.495187 13 1 0 -3.918054 0.865240 0.773360 14 1 0 0.483105 2.579032 0.344884 15 8 0 1.816943 1.205436 -0.282029 16 16 0 2.130769 -0.393403 0.089040 17 8 0 1.863381 -0.704627 1.488587 18 1 0 0.468797 2.173162 -1.420385 19 1 0 0.824368 -2.239266 -0.820754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944783 0.7778746 0.6512681 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 344.1469013689 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 -0.001095 -0.000054 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) = -0.772713675935E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000111482 -0.000103357 -0.000061042 2 6 0.000049492 -0.000030879 0.000018680 3 6 0.000020779 0.000325015 -0.000177898 4 6 -0.000191920 -0.000410024 0.000451587 5 6 0.000103029 0.000142010 0.000083220 6 6 -0.000086850 0.000041335 -0.000100889 7 1 0.000069404 0.000004424 0.000093427 8 1 -0.000005933 -0.000012959 -0.000024101 9 1 -0.000002399 -0.000005338 0.000002521 10 6 -0.000200130 0.000213120 -0.000075699 11 6 0.000101424 -0.000078623 -0.000461020 12 1 0.000007094 0.000016684 0.000017561 13 1 -0.000004232 -0.000008835 -0.000019748 14 1 0.000193821 0.000016735 -0.000332290 15 8 -0.000167724 0.000135415 0.000737380 16 16 0.000046154 -0.000051771 -0.000112787 17 8 0.000238439 -0.000332085 -0.000193315 18 1 -0.000041740 0.000284169 0.000194963 19 1 -0.000017228 -0.000145036 -0.000040551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737380 RMS 0.000190752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370848 RMS 0.000127112 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 3.6861D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12365 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21484 0.21772 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26310 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34994 Eigenvalues --- 0.35000 0.35599 0.39243 0.40258 0.41470 Eigenvalues --- 0.41963 0.44725 0.45346 0.45805 0.46631 Eigenvalues --- 0.93405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15381645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92769 -0.25430 -0.95138 0.27800 Iteration 1 RMS(Cart)= 0.03152897 RMS(Int)= 0.00071925 Iteration 2 RMS(Cart)= 0.00082060 RMS(Int)= 0.00025872 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025872 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 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00031 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63677 -0.00007 -0.00013 -0.00029 -0.00037 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 2.09099 0.00007 0.00088 0.00023 0.00111 2.09210 R14 3.46663 -0.00025 -0.00310 -0.00110 -0.00403 3.46259 R15 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R16 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00026 0.00045 0.00018 2.75626 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00065 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 2.09443 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 2.09560 A9 2.09460 0.00007 0.00456 0.00176 0.00574 2.10034 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13072 0.00024 0.00516 0.00293 0.00725 2.13798 A12 2.06633 -0.00026 -0.00477 -0.00265 -0.00677 2.05956 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09233 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 1.93966 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A20 1.90390 -0.00021 0.00975 0.00154 0.01099 1.91489 A21 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95986 A22 1.88781 0.00021 -0.00263 0.00046 -0.00216 1.88565 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A25 1.95475 -0.00017 -0.00133 -0.00147 -0.00256 1.95220 A26 2.03171 -0.00023 0.00468 0.00123 0.00466 2.03636 A27 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A28 1.81677 0.00021 0.00228 0.00208 0.00483 1.82160 A29 1.90758 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81303 0.00003 -0.00301 -0.00225 -0.00494 1.80809 A31 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15560 A32 1.70162 0.00014 0.00092 -0.00079 -0.00054 1.70108 A33 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A34 1.96365 0.00014 -0.00493 -0.00029 -0.00513 1.95852 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00244 -0.01443 D2 3.12612 0.00000 -0.00268 0.00095 -0.00175 3.12437 D3 3.13617 0.00006 -0.00304 0.00008 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00317 0.00090 -0.00227 -0.01118 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00447 D6 -3.13273 -0.00001 0.00129 -0.00012 0.00119 -3.13154 D7 3.13752 0.00000 0.00241 0.00012 0.00251 3.14003 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 0.00658 -0.00005 -0.00045 -0.00014 -0.00057 0.00602 D10 3.13274 -0.00011 0.00539 0.00060 0.00594 3.13868 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00536 -0.00003 0.00552 -0.00022 0.00524 -0.00012 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 -3.11803 0.00002 -0.00167 -0.00076 -0.00244 -3.12047 D16 0.04882 -0.00006 0.00295 -0.00196 0.00092 0.04974 D17 1.82091 0.00004 -0.03465 -0.00990 -0.04452 1.77639 D18 -2.38237 0.00019 -0.03318 -0.00889 -0.04222 -2.42459 D19 -0.25694 0.00001 -0.03108 -0.00877 -0.03990 -0.29684 D20 -1.33618 -0.00002 -0.02885 -0.00917 -0.03802 -1.37420 D21 0.74373 0.00013 -0.02738 -0.00816 -0.03573 0.70801 D22 2.86916 -0.00005 -0.02528 -0.00804 -0.03341 2.83575 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12349 0.00000 -0.00491 0.00099 -0.00395 3.11955 D25 3.09954 0.00018 -0.00904 0.00148 -0.00749 3.09205 D26 -0.04242 0.00009 -0.00924 0.00222 -0.00696 -0.04938 D27 -2.56867 0.00007 0.03554 0.01959 0.05538 -2.51330 D28 -0.48138 0.00004 0.04102 0.02212 0.06331 -0.41806 D29 1.58194 0.00005 0.03844 0.02017 0.05855 1.64049 D30 0.59790 -0.00002 0.04007 0.01837 0.05861 0.65651 D31 2.68520 -0.00004 0.04555 0.02090 0.06654 2.75174 D32 -1.53467 -0.00004 0.04296 0.01896 0.06178 -1.47289 D33 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00007 0.00228 -3.13325 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 -1.01025 -0.00012 0.01430 0.00119 0.01572 -0.99454 D38 1.02290 0.00000 0.01017 0.00057 0.01080 1.03371 D39 1.10161 -0.00008 0.01554 0.00132 0.01693 1.11854 D40 3.13477 0.00003 0.01142 0.00070 0.01201 -3.13640 D41 3.11730 0.00000 0.01249 0.00129 0.01391 3.13121 D42 -1.13272 0.00011 0.00837 0.00067 0.00900 -1.12373 D43 -0.02196 -0.00006 -0.05519 -0.03094 -0.08611 -0.10807 D44 2.13826 -0.00026 -0.05223 -0.03046 -0.08269 2.05557 D45 -2.14840 -0.00014 -0.05267 -0.03028 -0.08276 -2.23116 D46 0.68905 0.00012 0.02743 0.01926 0.04644 0.73549 D47 -1.27342 0.00037 0.02529 0.01964 0.04494 -1.22848 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108322 0.001800 NO RMS Displacement 0.031457 0.001200 NO Predicted change in Energy=-2.515376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031331 -0.000365 0.035284 2 6 0 -2.272604 -0.335519 0.576177 3 6 0 -3.337666 0.580514 0.535252 4 6 0 -3.148131 1.840338 -0.062820 5 6 0 -1.900784 2.158400 -0.623526 6 6 0 -0.844825 1.248297 -0.568573 7 1 0 -4.798656 0.678606 2.105325 8 1 0 -0.208912 -0.712838 0.077993 9 1 0 -2.417668 -1.314017 1.030546 10 6 0 -4.657545 0.213737 1.110523 11 6 0 -4.224104 2.887104 -0.097188 12 1 0 -1.753461 3.124125 -1.106390 13 1 0 0.120564 1.507196 -0.999239 14 1 0 -4.204604 3.468827 -1.042457 15 8 0 -5.574370 2.424249 0.007251 16 16 0 -5.997624 0.808034 0.011245 17 8 0 -5.807018 0.184840 -1.293619 18 1 0 -4.118771 3.581706 0.763641 19 1 0 -4.761271 -0.875881 1.260102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430343 1.405400 0.000000 4 C 2.806894 2.430888 1.407398 0.000000 5 C 2.418728 2.792341 2.428399 1.404077 0.000000 6 C 1.399494 2.420223 2.806889 2.431362 1.395119 7 H 4.351874 3.122128 2.146915 2.962213 4.246656 8 H 1.088952 2.156243 3.416277 3.895837 3.405667 9 H 2.153638 1.088555 2.163552 3.417452 3.880825 10 C 3.788325 2.505025 1.485780 2.510158 3.793201 11 C 4.306834 3.827149 2.550708 1.501538 2.491155 12 H 3.404016 3.881968 3.416819 2.163852 1.089718 13 H 2.160981 3.406580 3.895223 3.416465 2.156635 14 H 4.823534 4.563513 3.403396 2.174351 2.683339 15 O 5.149635 4.340697 2.946352 2.496497 3.736815 16 S 5.031715 3.937339 2.720611 3.031625 4.360106 17 O 4.960592 4.032244 3.098229 3.365296 4.427486 18 H 4.784770 4.334528 3.109573 2.158134 2.978171 19 H 4.022332 2.636893 2.161745 3.424935 4.575729 6 7 8 9 10 6 C 0.000000 7 H 4.806981 0.000000 8 H 2.160667 5.206913 0.000000 9 H 3.405359 3.285544 2.479391 0.000000 10 C 4.292612 1.107089 4.659935 2.712466 0.000000 11 C 3.785158 3.171536 5.395557 4.710033 2.965355 12 H 2.152579 5.056569 4.302404 4.970389 4.671056 13 H 1.088337 5.875680 2.489485 4.303707 5.380935 14 H 4.055051 4.248149 5.891290 5.510542 3.928880 15 O 4.907447 2.837414 6.215662 4.998652 2.635174 16 S 5.203976 2.416495 5.985541 4.284642 1.832325 17 O 5.126402 3.579584 5.833176 4.374472 2.664962 18 H 4.235366 3.269611 5.848096 5.189710 3.428385 19 H 4.816091 1.769810 4.706160 2.395231 1.104717 11 12 13 14 15 11 C 0.000000 12 H 2.679318 0.000000 13 H 4.646932 2.477480 0.000000 14 H 1.110097 2.476088 4.749415 0.000000 15 O 1.431210 4.040961 5.855449 2.017248 0.000000 16 S 2.734898 4.962490 6.240363 3.377134 1.670722 17 O 3.352506 5.010566 6.080421 3.662702 2.600258 18 H 1.111123 3.049769 5.038184 1.811657 2.007636 19 H 4.036191 5.535996 5.883535 4.948550 3.622378 16 17 18 19 16 S 0.000000 17 O 1.458551 0.000000 18 H 3.433577 4.315229 0.000000 19 H 2.433882 2.956384 4.530934 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 -2.865036 -0.898622 0.147555 2 6 0 -1.642568 -1.429222 -0.264376 3 6 0 -0.524542 -0.594350 -0.432162 4 6 0 -0.641873 0.784326 -0.174757 5 6 0 -1.871569 1.303765 0.260515 6 6 0 -2.980057 0.470561 0.413435 7 1 0 0.950345 -0.978850 -1.944152 8 1 0 -3.728588 -1.551056 0.267661 9 1 0 -1.553649 -2.497346 -0.454527 10 6 0 0.774716 -1.168627 -0.867683 11 6 0 0.494966 1.743203 -0.381558 12 1 0 -1.963707 2.366876 0.481403 13 1 0 -3.930995 0.884051 0.743920 14 1 0 0.504133 2.544958 0.386180 15 8 0 1.815564 1.193323 -0.336676 16 16 0 2.140669 -0.392776 0.075525 17 8 0 1.903986 -0.654366 1.490772 18 1 0 0.437539 2.202671 -1.391601 19 1 0 0.813604 -2.264761 -0.735863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112349 0.7717253 0.6464324 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 343.9592989324 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006947 -0.001808 0.000006 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) = -0.773082679394E-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 -0.000186281 -0.000136094 -0.000059588 2 6 0.000088224 -0.000107007 -0.000053244 3 6 -0.000008580 0.000396930 -0.000248863 4 6 -0.000218190 -0.000412269 0.000645884 5 6 0.000200781 0.000162963 0.000038788 6 6 -0.000145368 0.000070941 -0.000149827 7 1 0.000083741 -0.000021403 0.000035598 8 1 -0.000007200 -0.000029428 -0.000069025 9 1 -0.000004831 0.000013649 0.000028081 10 6 -0.000206832 0.000072147 0.000189415 11 6 0.000303270 0.000029406 -0.000637467 12 1 0.000017287 0.000036926 0.000086999 13 1 0.000000557 -0.000025403 -0.000031083 14 1 0.000252389 0.000002213 -0.000435691 15 8 -0.000352576 0.000333147 0.001081931 16 16 -0.000081591 -0.000042113 -0.000263975 17 8 0.000341824 -0.000616179 -0.000387504 18 1 -0.000091357 0.000377026 0.000216366 19 1 0.000014734 -0.000105452 0.000013203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081931 RMS 0.000273139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654617 RMS 0.000198701 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= 6.1992D-01 7.2573D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 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 0.26292 0.31469 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34861 0.34913 0.34988 Eigenvalues --- 0.35000 0.35182 0.39259 0.40628 0.41462 Eigenvalues --- 0.43607 0.44806 0.45439 0.45816 0.47093 Eigenvalues --- 0.94760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41541491D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80665 9.21436 -2.67724 -2.77136 1.04089 Iteration 1 RMS(Cart)= 0.05440310 RMS(Int)= 0.00242152 Iteration 2 RMS(Cart)= 0.00270739 RMS(Int)= 0.00101146 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00101145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R10 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63739 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R13 2.09210 0.00001 -0.00161 0.00055 -0.00106 2.09103 R14 3.46259 -0.00015 0.00648 -0.00196 0.00523 3.46782 R15 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R16 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R17 2.70459 0.00047 0.00478 -0.00171 0.00256 2.70716 R18 2.09972 0.00039 -0.00106 0.00055 -0.00051 2.09920 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00065 -0.00171 0.00041 -0.00130 2.75497 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 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08857 A8 2.09560 -0.00022 0.00852 -0.00027 0.01018 2.10577 A9 2.10034 0.00017 -0.00961 0.00019 -0.01163 2.08871 A10 2.08531 -0.00001 0.00075 0.00024 0.00165 2.08696 A11 2.13798 0.00035 -0.01388 0.00207 -0.01502 2.12296 A12 2.05956 -0.00034 0.01316 -0.00239 0.01329 2.07285 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 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A20 1.91489 -0.00040 -0.01537 0.00036 -0.01608 1.89881 A21 1.95986 0.00008 0.00462 -0.00061 0.00452 1.96438 A22 1.88565 0.00034 0.00102 0.00220 0.00317 1.88882 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00286 -0.00100 0.00254 1.91226 A25 1.95220 -0.00024 0.00650 -0.00150 0.00601 1.95820 A26 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A27 1.92851 0.00028 0.00033 0.00034 0.00174 1.93026 A28 1.82160 0.00029 -0.01344 0.00259 -0.00896 1.81264 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.80809 0.00004 0.01137 -0.00172 0.01082 1.81891 A31 2.15560 -0.00026 0.01208 -0.00191 0.00486 2.16046 A32 1.70108 0.00024 0.00580 -0.00202 0.00122 1.70230 A33 1.87818 -0.00053 -0.00389 0.00017 -0.00352 1.87466 A34 1.95852 0.00028 0.00570 -0.00043 0.00564 1.96416 D1 -0.01443 0.00013 0.00141 -0.00003 0.00129 -0.01314 D2 3.12437 0.00003 -0.00050 0.00059 -0.00001 3.12437 D3 3.13320 0.00011 0.00102 0.00060 0.00159 3.13479 D4 -0.01118 0.00000 -0.00088 0.00121 0.00030 -0.01089 D5 0.00447 -0.00004 -0.00235 0.00088 -0.00148 0.00299 D6 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13241 D7 3.14003 -0.00002 -0.00197 0.00025 -0.00178 3.13824 D8 0.00402 -0.00001 -0.00121 0.00003 -0.00117 0.00284 D9 0.00602 -0.00008 0.00180 -0.00063 0.00126 0.00728 D10 3.13868 -0.00015 -0.00819 0.00167 -0.00674 3.13194 D11 -3.13278 0.00003 0.00371 -0.00125 0.00255 -3.13023 D12 -0.00012 -0.00005 -0.00628 0.00105 -0.00545 -0.00557 D13 0.01217 -0.00007 -0.00400 0.00044 -0.00356 0.00861 D14 -3.10081 -0.00020 -0.00404 0.00371 -0.00068 -3.10149 D15 -3.12047 0.00001 0.00608 -0.00186 0.00425 -3.11622 D16 0.04974 -0.00012 0.00603 0.00141 0.00713 0.05686 D17 1.77639 0.00011 0.07850 -0.01042 0.06818 1.84457 D18 -2.42459 0.00032 0.07401 -0.00814 0.06519 -2.35940 D19 -0.29684 0.00008 0.06993 -0.00958 0.06015 -0.23669 D20 -1.37420 0.00003 0.06840 -0.00810 0.06024 -1.31395 D21 0.70801 0.00024 0.06391 -0.00583 0.05726 0.76526 D22 2.83575 0.00000 0.05983 -0.00727 0.05222 2.88797 D23 -0.02221 0.00016 0.00310 0.00041 0.00341 -0.01880 D24 3.11955 0.00003 0.00140 0.00076 0.00205 3.12160 D25 3.09205 0.00030 0.00256 -0.00265 0.00015 3.09221 D26 -0.04938 0.00017 0.00085 -0.00230 -0.00120 -0.05058 D27 -2.51330 0.00010 -0.12173 0.01144 -0.10930 -2.62260 D28 -0.41806 0.00003 -0.13806 0.01359 -0.12362 -0.54168 D29 1.64049 0.00005 -0.12590 0.01146 -0.11464 1.52585 D30 0.65651 -0.00004 -0.12153 0.01463 -0.10627 0.55024 D31 2.75174 -0.00011 -0.13785 0.01677 -0.12059 2.63115 D32 -1.47289 -0.00009 -0.12570 0.01465 -0.11161 -1.58450 D33 0.01393 -0.00010 0.00010 -0.00107 -0.00088 0.01304 D34 -3.13325 -0.00011 -0.00066 -0.00086 -0.00149 -3.13474 D35 -3.12783 0.00002 0.00180 -0.00143 0.00047 -3.12736 D36 0.00818 0.00001 0.00104 -0.00121 -0.00014 0.00805 D37 -0.99454 -0.00021 -0.02111 -0.00199 -0.02222 -1.01675 D38 1.03371 0.00004 -0.01363 -0.00324 -0.01662 1.01709 D39 1.11854 -0.00016 -0.02171 -0.00176 -0.02324 1.09530 D40 -3.13640 0.00009 -0.01424 -0.00301 -0.01764 3.12914 D41 3.13121 -0.00004 -0.01863 -0.00080 -0.01897 3.11225 D42 -1.12373 0.00021 -0.01115 -0.00206 -0.01337 -1.13710 D43 -0.10807 -0.00002 0.18925 -0.02363 0.16555 0.05748 D44 2.05557 -0.00033 0.18412 -0.02367 0.16038 2.21595 D45 -2.23116 -0.00020 0.18304 -0.02268 0.16104 -2.07012 D46 0.73549 0.00019 -0.10935 0.01730 -0.09292 0.64258 D47 -1.22848 0.00058 -0.10966 0.01824 -0.09133 -1.31981 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194915 0.001800 NO RMS Displacement 0.054605 0.001200 NO Predicted change in Energy=-1.653133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042640 -0.008615 0.014954 2 6 0 -2.279145 -0.335043 0.573156 3 6 0 -3.335311 0.590261 0.545489 4 6 0 -3.144030 1.847962 -0.056724 5 6 0 -1.902762 2.158651 -0.631861 6 6 0 -0.853705 1.239101 -0.590246 7 1 0 -4.820120 0.765383 2.090281 8 1 0 -0.225653 -0.728079 0.045202 9 1 0 -2.426508 -1.312627 1.028547 10 6 0 -4.658320 0.246750 1.126310 11 6 0 -4.224759 2.888233 -0.066426 12 1 0 -1.754290 3.123453 -1.116038 13 1 0 0.108234 1.490190 -1.033129 14 1 0 -4.162523 3.549276 -0.955909 15 8 0 -5.570962 2.399242 -0.095894 16 16 0 -5.971917 0.779135 -0.039278 17 8 0 -5.732219 0.099542 -1.306585 18 1 0 -4.179506 3.507320 0.854808 19 1 0 -4.762643 -0.832784 1.332868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.428263 1.404436 0.000000 4 C 2.804969 2.431108 1.407502 0.000000 5 C 2.419756 2.795039 2.428620 1.402874 0.000000 6 C 1.399557 2.421428 2.805219 2.429186 1.395644 7 H 4.378973 3.157398 2.149816 2.931022 4.226373 8 H 1.089041 2.156395 3.414422 3.894008 3.406511 9 H 2.154741 1.088470 2.163389 3.417891 3.883431 10 C 3.791235 2.510963 1.485162 2.501305 3.786770 11 C 4.303978 3.818899 2.538943 1.500078 2.498735 12 H 3.405207 3.884590 3.417215 2.163422 1.089639 13 H 2.160880 3.407522 3.893572 3.414467 2.156840 14 H 4.830614 4.579639 3.419685 2.177230 2.673082 15 O 5.129889 4.331282 2.946510 2.489065 3.714948 16 S 4.992121 3.905514 2.707271 3.023185 4.337309 17 O 4.873430 3.955504 3.068575 3.364202 4.399992 18 H 4.786134 4.295865 3.052470 2.157909 3.035236 19 H 4.031696 2.644366 2.163862 3.425971 4.581240 6 7 8 9 10 6 C 0.000000 7 H 4.810622 0.000000 8 H 2.160565 5.246132 0.000000 9 H 3.406687 3.342870 2.480409 0.000000 10 C 4.290270 1.106526 4.665578 2.724371 0.000000 11 C 3.789199 3.084207 5.392867 4.698925 2.930533 12 H 2.153669 5.023972 4.303429 4.972919 4.662288 13 H 1.088355 5.879601 2.488975 4.304789 5.378601 14 H 4.052023 4.178729 5.898893 5.530815 3.935496 15 O 4.882911 2.830658 6.194544 4.992988 2.638166 16 S 5.168291 2.421125 5.941244 4.252722 1.835093 17 O 5.060794 3.579661 5.730144 4.286583 2.663439 18 H 4.277143 3.074899 5.850386 5.131771 3.306704 19 H 4.823989 1.769496 4.717343 2.404243 1.104058 11 12 13 14 15 11 C 0.000000 12 H 2.694482 0.000000 13 H 4.654446 2.478591 0.000000 14 H 1.109969 2.450827 4.741852 0.000000 15 O 1.432565 4.016486 5.827354 2.011444 0.000000 16 S 2.738903 4.944049 6.201740 3.433337 1.669945 17 O 3.404002 5.000426 6.009956 3.806256 2.603920 18 H 1.110851 3.148533 5.100768 1.811283 2.016884 19 H 4.011647 5.540680 5.892333 4.980070 3.625015 16 17 18 19 16 S 0.000000 17 O 1.457865 0.000000 18 H 3.384541 4.323828 0.000000 19 H 2.437912 2.962436 4.405121 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 -2.839788 -0.909760 0.151104 2 6 0 -1.621318 -1.424834 -0.292878 3 6 0 -0.515949 -0.576682 -0.469615 4 6 0 -0.639699 0.796816 -0.188099 5 6 0 -1.863844 1.300930 0.276005 6 6 0 -2.961753 0.454647 0.437941 7 1 0 0.981213 -0.854488 -1.987191 8 1 0 -3.695010 -1.571548 0.280111 9 1 0 -1.526485 -2.489319 -0.499388 10 6 0 0.788026 -1.118281 -0.930077 11 6 0 0.496579 1.750845 -0.409312 12 1 0 -1.960580 2.359964 0.513497 13 1 0 -3.909846 0.854643 0.792399 14 1 0 0.467933 2.607758 0.295608 15 8 0 1.813744 1.212924 -0.242106 16 16 0 2.125158 -0.392505 0.096030 17 8 0 1.844360 -0.735716 1.484817 18 1 0 0.488415 2.133155 -1.452271 19 1 0 0.833475 -2.219839 -0.871348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871279 0.7813241 0.6543153 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 344.3126625403 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011097 0.002669 -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) = -0.772022314418E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 -0.000193080 -0.000042227 -0.000045355 2 6 0.000173541 -0.000197985 -0.000045044 3 6 -0.000010118 -0.000124345 0.000176385 4 6 0.000227064 0.000103393 0.000508453 5 6 0.000388535 0.000121156 -0.000160512 6 6 -0.000122286 0.000003040 -0.000083242 7 1 0.000125670 -0.000099571 -0.000002040 8 1 -0.000014490 -0.000006800 -0.000050077 9 1 0.000004152 0.000028818 0.000021890 10 6 -0.000285112 -0.000276883 0.000179800 11 6 0.000168628 0.000375364 -0.000643095 12 1 0.000016929 0.000012520 0.000069504 13 1 -0.000009327 -0.000036347 -0.000022184 14 1 0.000183705 0.000041746 -0.000275711 15 8 -0.000682825 0.000672641 0.000609852 16 16 -0.000180505 -0.000181874 0.000018974 17 8 0.000239569 -0.000538472 -0.000419240 18 1 -0.000085426 0.000263833 0.000139768 19 1 0.000055374 -0.000118006 0.000021874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682825 RMS 0.000251610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908441 RMS 0.000208253 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=-6.41D-01 Trust test=-6.41D-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 0.05934 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 0.23490 Eigenvalues --- 0.24444 0.24730 0.32347 0.32504 0.32885 Eigenvalues --- 0.33132 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39722 0.41452 Eigenvalues --- 0.43782 0.45083 0.45795 0.46229 0.57845 Eigenvalues --- 0.92267 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37902 0.37389 0.37105 -0.27482 -0.26481 D29 D32 D27 D30 D46 1 -0.25738 -0.24737 -0.24431 -0.23430 -0.22867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94592615D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32788 0.00000 0.00000 0.00000 0.67212 Iteration 1 RMS(Cart)= 0.11437449 RMS(Int)= 0.24412629 Iteration 2 RMS(Cart)= 0.09668921 RMS(Int)= 0.17432797 Iteration 3 RMS(Cart)= 0.06955706 RMS(Int)= 0.11019828 Iteration 4 RMS(Cart)= 0.06654734 RMS(Int)= 0.05567345 Iteration 5 RMS(Cart)= 0.03828805 RMS(Int)= 0.03366538 Iteration 6 RMS(Cart)= 0.00719724 RMS(Int)= 0.03323372 Iteration 7 RMS(Cart)= 0.00024280 RMS(Int)= 0.03323331 Iteration 8 RMS(Cart)= 0.00001059 RMS(Int)= 0.03323331 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03323331 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 0.01246 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00063 -0.00392 -0.01117 2.64862 R7 2.80655 0.00011 0.00055 0.00527 0.03843 2.84498 R8 2.65105 0.00033 0.00057 0.01706 0.00915 2.66019 R9 2.83474 0.00059 0.00091 0.01978 -0.00658 2.82815 R10 2.63739 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R14 3.46782 0.00014 0.00156 -0.03627 -0.00854 3.45928 R15 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R16 2.09754 0.00026 0.00046 0.00229 0.00275 2.10028 R17 2.70716 0.00073 0.00190 -0.00973 -0.03731 2.66984 R18 2.09920 0.00026 0.00010 0.00284 0.00294 2.10214 R19 3.15574 0.00091 0.00234 0.01818 0.00769 3.16343 R20 2.75497 0.00065 0.00102 0.01325 0.01426 2.76923 A1 2.09574 0.00012 0.00021 -0.00809 -0.00166 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00680 -0.00094 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10577 -0.00018 -0.00026 -0.07536 -0.02857 2.07720 A9 2.08871 0.00019 -0.00004 0.08334 0.03776 2.12647 A10 2.08696 -0.00014 -0.00032 -0.01460 0.00984 2.09680 A11 2.12296 0.00025 0.00088 0.11960 0.01452 2.13748 A12 2.07285 -0.00011 -0.00037 -0.10407 -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 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A19 1.94180 -0.00001 0.00087 -0.03064 -0.03400 1.90780 A20 1.89881 -0.00032 -0.00545 0.08487 0.05936 1.95817 A21 1.96438 0.00007 0.00092 -0.02679 -0.01184 1.95254 A22 1.88882 0.00024 0.00201 -0.01500 -0.00964 1.87918 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.91226 0.00009 0.00204 -0.00912 0.00172 1.91397 A25 1.95820 -0.00013 -0.00140 -0.05643 -0.04087 1.91733 A26 2.02688 -0.00027 -0.00110 0.08320 -0.08359 1.94329 A27 1.93026 0.00020 0.00247 -0.00355 0.05625 1.98650 A28 1.81264 0.00024 0.00097 0.06084 0.11159 1.92423 A29 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A30 1.81891 -0.00001 -0.00122 -0.08515 -0.02993 1.78898 A31 2.16046 -0.00031 -0.00169 -0.02445 -0.18475 1.97570 A32 1.70230 0.00044 -0.00140 -0.01981 -0.11255 1.58975 A33 1.87466 -0.00040 -0.00252 0.01477 0.00173 1.87639 A34 1.96416 0.00011 0.00407 -0.02145 -0.00643 1.95773 D1 -0.01314 0.00007 0.00343 0.01215 0.01594 0.00280 D2 3.12437 0.00000 0.00343 0.01880 0.02361 -3.13521 D3 3.13479 0.00007 0.00377 0.00966 0.01307 -3.13532 D4 -0.01089 0.00000 0.00377 0.01631 0.02074 0.00986 D5 0.00299 -0.00002 -0.00217 -0.00207 -0.00494 -0.00194 D6 -3.13241 0.00000 -0.00148 -0.00525 -0.00713 -3.13954 D7 3.13824 -0.00002 -0.00251 0.00044 -0.00206 3.13618 D8 0.00284 0.00000 -0.00182 -0.00274 -0.00426 -0.00142 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 -0.01748 -0.01786 3.13510 D12 -0.00557 -0.00008 -0.00549 0.02688 0.02347 0.01790 D13 0.00861 -0.00003 -0.00404 -0.00069 -0.00642 0.00219 D14 -3.10149 -0.00022 -0.01348 -0.03402 -0.05400 3.12769 D15 -3.11622 0.00008 0.00109 -0.04308 -0.04829 3.11868 D16 0.05686 -0.00011 -0.00834 -0.07641 -0.09588 -0.03901 D17 1.84457 0.00004 0.01542 -0.39957 -0.38218 1.46239 D18 -2.35940 0.00013 0.01496 -0.38275 -0.37818 -2.73758 D19 -0.23669 0.00007 0.01435 -0.35268 -0.34128 -0.57797 D20 -1.31395 -0.00007 0.01024 -0.35608 -0.34017 -1.65412 D21 0.76526 0.00002 0.00978 -0.33925 -0.33616 0.42910 D22 2.88797 -0.00004 0.00917 -0.30918 -0.29926 2.58871 D23 -0.01880 0.00008 0.00533 0.01068 0.01742 -0.00138 D24 3.12160 -0.00001 0.00539 0.02001 0.02584 -3.13575 D25 3.09221 0.00028 0.01450 0.04706 0.06330 -3.12768 D26 -0.05058 0.00018 0.01457 0.05638 0.07172 0.02114 D27 -2.62260 0.00013 0.00624 0.78195 0.81414 -1.80846 D28 -0.54168 0.00015 0.00562 0.88051 0.86993 0.32825 D29 1.52585 0.00010 0.00513 0.82378 0.81383 2.33968 D30 0.55024 -0.00006 -0.00312 0.74735 0.76722 1.31746 D31 2.63115 -0.00004 -0.00375 0.84591 0.82301 -2.82902 D32 -1.58450 -0.00009 -0.00423 0.78918 0.76691 -0.81759 D33 0.01304 -0.00006 -0.00223 -0.00934 -0.01181 0.00124 D34 -3.13474 -0.00008 -0.00291 -0.00618 -0.00962 3.13883 D35 -3.12736 0.00003 -0.00229 -0.01864 -0.02021 3.13561 D36 0.00805 0.00001 -0.00298 -0.01547 -0.01803 -0.00998 D37 -1.01675 -0.00006 -0.00882 0.07723 0.09893 -0.91782 D38 1.01709 0.00012 -0.00573 0.05006 0.04929 1.06638 D39 1.09530 -0.00011 -0.00979 0.08121 0.08678 1.18208 D40 3.12914 0.00007 -0.00670 0.05404 0.03715 -3.11690 D41 3.11225 0.00001 -0.00772 0.06111 0.07210 -3.09883 D42 -1.13710 0.00019 -0.00463 0.03395 0.02247 -1.11463 D43 0.05748 -0.00007 -0.00665 -1.21416 -1.16511 -1.10763 D44 2.21595 -0.00022 -0.00839 -1.18847 -1.19085 1.02510 D45 -2.07012 -0.00015 -0.00822 -1.19726 -1.16777 3.04530 D46 0.64258 0.00011 0.00864 0.73248 0.67961 1.32218 D47 -1.31981 0.00030 0.01091 0.73255 0.73208 -0.58774 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460816 0.001800 NO RMS Displacement 0.347921 0.001200 NO Predicted change in Energy=-8.123480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985299 0.032516 0.113847 2 6 0 -2.246216 -0.342003 0.578761 3 6 0 -3.339115 0.542807 0.482206 4 6 0 -3.143508 1.809438 -0.085107 5 6 0 -1.870087 2.185426 -0.552750 6 6 0 -0.795205 1.304552 -0.454519 7 1 0 -4.714793 0.310065 2.110695 8 1 0 -0.148307 -0.659759 0.187288 9 1 0 -2.388326 -1.325651 1.023752 10 6 0 -4.677312 0.111900 1.020794 11 6 0 -4.254170 2.800457 -0.240353 12 1 0 -1.721459 3.173413 -0.988167 13 1 0 0.187722 1.596909 -0.819243 14 1 0 -4.587255 2.831185 -1.300245 15 8 0 -5.342406 2.489832 0.605409 16 16 0 -6.061657 1.022393 0.242601 17 8 0 -6.029403 0.730740 -1.193135 18 1 0 -3.985276 3.830687 0.081778 19 1 0 -4.836712 -0.977555 0.905914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.436500 1.409482 0.000000 4 C 2.802659 2.423747 1.401591 0.000000 5 C 2.421202 2.794581 2.434619 1.407714 0.000000 6 C 1.406148 2.425747 2.815881 2.430206 1.393183 7 H 4.239524 2.977563 2.144443 3.088463 4.324728 8 H 1.088666 2.157648 3.422630 3.891318 3.406942 9 H 2.154305 1.088933 2.165273 3.410080 3.883502 10 C 3.802606 2.512299 1.505500 2.541103 3.828324 11 C 4.297961 3.818099 2.540945 1.496593 2.481876 12 H 3.409047 3.884428 3.420364 2.167526 1.089861 13 H 2.166555 3.411430 3.904290 3.417779 2.156837 14 H 4.775593 4.368094 3.157793 2.145911 2.891151 15 O 5.026372 4.195997 2.796294 2.403102 3.673009 16 S 5.173571 4.065976 2.774824 3.040136 4.422046 17 O 5.257252 4.313107 3.174860 3.274096 4.452652 18 H 4.840144 4.547819 3.374614 2.195876 2.753822 19 H 4.059679 2.687308 2.175736 3.408283 4.575261 6 7 8 9 10 6 C 0.000000 7 H 4.788789 0.000000 8 H 2.165389 5.049045 0.000000 9 H 3.411933 3.044579 2.482090 0.000000 10 C 4.320848 1.108404 4.669270 2.702964 0.000000 11 C 3.774658 3.455670 5.386472 4.701500 2.999647 12 H 2.152990 5.173177 4.306937 4.973339 4.705938 13 H 1.088412 5.854499 2.493706 4.309758 5.409209 14 H 4.174387 4.243445 5.839837 5.245525 3.576289 15 O 4.817196 2.722346 6.088794 4.843502 2.503888 16 S 5.319879 2.410649 6.148203 4.429093 1.830572 17 O 5.317108 3.580566 6.198898 4.732945 2.666944 18 H 4.104330 4.128375 5.907417 5.479542 3.897441 19 H 4.836587 1.767577 4.753794 2.475813 1.107031 11 12 13 14 15 11 C 0.000000 12 H 2.667011 0.000000 13 H 4.638324 2.481707 0.000000 14 H 1.111422 2.902981 4.955321 0.000000 15 O 1.412819 4.014726 5.780074 2.078050 0.000000 16 S 2.581039 4.997899 6.364929 2.797492 1.674016 17 O 2.888420 4.956515 6.288297 2.550124 2.607897 18 H 1.112406 2.588756 4.818248 1.808693 1.978353 19 H 3.990822 5.524751 5.903302 4.408613 3.516931 16 17 18 19 16 S 0.000000 17 O 1.465414 0.000000 18 H 3.496246 3.926006 0.000000 19 H 2.437266 2.957497 4.952104 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 -2.950210 -0.833821 0.132981 2 6 0 -1.719465 -1.441620 -0.116355 3 6 0 -0.547585 -0.667692 -0.236241 4 6 0 -0.633340 0.725119 -0.105161 5 6 0 -1.876457 1.336228 0.145564 6 6 0 -3.029978 0.563963 0.263698 7 1 0 0.845644 -1.519253 -1.626347 8 1 0 -3.849157 -1.440210 0.229845 9 1 0 -1.662482 -2.523826 -0.222924 10 6 0 0.756610 -1.358622 -0.533264 11 6 0 0.565005 1.616456 -0.201488 12 1 0 -1.939210 2.420059 0.241315 13 1 0 -3.989412 1.038876 0.460126 14 1 0 0.868118 1.952459 0.813640 15 8 0 1.641549 0.963221 -0.842109 16 16 0 2.200834 -0.369557 0.002423 17 8 0 2.097543 -0.188329 1.452914 18 1 0 0.409138 2.510813 -0.844355 19 1 0 0.803807 -2.365203 -0.074913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709041 0.7488976 0.6345258 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 344.9093497917 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.074007 -0.012276 0.001795 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) = -0.741203433754E-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 -0.001628394 0.003635038 -0.001393728 2 6 -0.000102619 0.001009995 -0.000140764 3 6 -0.006075799 -0.005830227 0.003653511 4 6 0.009218727 0.001294242 -0.000801029 5 6 0.000192275 -0.001985949 0.001281923 6 6 -0.000840369 -0.004209481 0.001438604 7 1 -0.000082682 0.000599947 -0.000135809 8 1 -0.000227210 0.000302916 0.000094004 9 1 0.000107750 0.000212415 -0.000446711 10 6 0.006453542 -0.004982781 -0.003263218 11 6 0.007650616 0.009652612 -0.003720264 12 1 -0.000313308 -0.000551288 -0.000099944 13 1 -0.000256419 -0.000260929 0.000313333 14 1 -0.001490240 0.001375550 -0.001431942 15 8 -0.012285832 0.014000296 -0.000954039 16 16 -0.002890101 -0.017501469 0.006923291 17 8 -0.000725626 0.003123295 -0.000166677 18 1 0.001897919 -0.001102440 -0.000217403 19 1 0.001397771 0.001218257 -0.000933138 ------------------------------------------------------------------- Cartesian Forces: Max 0.017501469 RMS 0.004582068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014000494 RMS 0.002966666 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 -0.51959. Iteration 1 RMS(Cart)= 0.09266988 RMS(Int)= 0.06918707 Iteration 2 RMS(Cart)= 0.06302826 RMS(Int)= 0.01334392 Iteration 3 RMS(Cart)= 0.01317573 RMS(Int)= 0.00615974 Iteration 4 RMS(Cart)= 0.00022465 RMS(Int)= 0.00615680 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615680 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00879 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64862 0.00677 0.00570 0.00000 0.00734 2.65596 R7 2.84498 -0.00605 -0.01936 0.00000 -0.02451 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65807 R9 2.82815 0.00994 0.00486 0.00000 0.00923 2.83738 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 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R14 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45717 R15 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R16 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R17 2.66984 0.01394 0.01806 0.00000 0.02325 2.69309 R18 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10088 R19 3.16343 0.01400 -0.00323 0.00000 -0.00228 3.16115 R20 2.76923 -0.00047 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09634 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00055 0.00087 0.00000 0.00139 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 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07720 -0.00437 0.00956 0.00000 0.00090 2.07810 A9 2.12647 0.00496 -0.01358 0.00000 -0.00491 2.12156 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 2.04037 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 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.90780 -0.00093 0.01485 0.00000 0.01539 1.92319 A20 1.95817 0.00144 -0.02249 0.00000 -0.01894 1.93923 A21 1.95254 -0.00092 0.00380 0.00000 0.00151 1.95405 A22 1.87918 -0.00093 0.00336 0.00000 0.00375 1.88293 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.91397 0.00049 -0.00221 0.00000 -0.00469 1.90929 A25 1.91733 0.00012 0.01811 0.00000 0.01172 1.92905 A26 1.94329 -0.00358 0.04836 0.00000 0.07961 2.02291 A27 1.98650 0.00106 -0.03013 0.00000 -0.03835 1.94815 A28 1.92423 0.00070 -0.05332 0.00000 -0.06285 1.86138 A29 1.89968 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.78898 0.00215 0.00993 0.00000 -0.00041 1.78857 A31 1.97570 0.00052 0.09347 0.00000 0.12705 2.10276 A32 1.58975 0.00323 0.05785 0.00000 0.07464 1.66439 A33 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A34 1.95773 -0.00412 0.00041 0.00000 -0.00138 1.95634 D1 0.00280 -0.00007 -0.00895 0.00000 -0.00889 -0.00609 D2 -3.13521 -0.00022 -0.01226 0.00000 -0.01263 3.13535 D3 -3.13532 -0.00003 -0.00762 0.00000 -0.00741 3.14045 D4 0.00986 -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 3.13618 0.00000 0.00200 0.00000 0.00214 3.13832 D8 -0.00142 0.00004 0.00282 0.00000 0.00267 0.00125 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00118 D10 -3.12012 -0.00016 -0.01267 0.00000 -0.01355 -3.13367 D11 3.13510 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01790 -0.00001 -0.00936 0.00000 -0.00982 0.00808 D13 0.00219 0.00013 0.00518 0.00000 0.00585 0.00804 D14 3.12769 -0.00082 0.02841 0.00000 0.03046 -3.12503 D15 3.11868 0.00015 0.02288 0.00000 0.02404 -3.14047 D16 -0.03901 -0.00080 0.04611 0.00000 0.04865 0.00964 D17 1.46239 0.00010 0.16315 0.00000 0.16334 1.62573 D18 -2.73758 -0.00076 0.16262 0.00000 0.16611 -2.57147 D19 -0.57797 0.00027 0.14607 0.00000 0.14708 -0.43089 D20 -1.65412 0.00003 0.14544 0.00000 0.14516 -1.50896 D21 0.42910 -0.00084 0.14492 0.00000 0.14793 0.57703 D22 2.58871 0.00020 0.12836 0.00000 0.12890 2.71761 D23 -0.00138 -0.00016 -0.01082 0.00000 -0.01115 -0.01254 D24 -3.13575 -0.00044 -0.01449 0.00000 -0.01439 3.13305 D25 -3.12768 0.00075 -0.03297 0.00000 -0.03441 3.12109 D26 0.02114 0.00047 -0.03664 0.00000 -0.03764 -0.01651 D27 -1.80846 0.00169 -0.36622 0.00000 -0.37055 -2.17901 D28 0.32825 0.00025 -0.38777 0.00000 -0.38734 -0.05909 D29 2.33968 0.00125 -0.36329 0.00000 -0.36024 1.97944 D30 1.31746 0.00073 -0.34342 0.00000 -0.34657 0.97089 D31 -2.82902 -0.00071 -0.36497 0.00000 -0.36335 3.09081 D32 -0.81759 0.00028 -0.34049 0.00000 -0.33626 -1.15384 D33 0.00124 0.00008 0.00659 0.00000 0.00643 0.00767 D34 3.13883 0.00004 0.00577 0.00000 0.00590 -3.13845 D35 3.13561 0.00036 0.01026 0.00000 0.00966 -3.13791 D36 -0.00998 0.00032 0.00944 0.00000 0.00914 -0.00084 D37 -0.91782 0.00278 -0.03986 0.00000 -0.04501 -0.96283 D38 1.06638 -0.00043 -0.01698 0.00000 -0.01819 1.04819 D39 1.18208 0.00190 -0.03302 0.00000 -0.03505 1.14703 D40 -3.11690 -0.00131 -0.01013 0.00000 -0.00823 -3.12514 D41 -3.09883 0.00257 -0.02761 0.00000 -0.03022 -3.12905 D42 -1.11463 -0.00064 -0.00473 0.00000 -0.00340 -1.11804 D43 -1.10763 0.00573 0.51936 0.00000 0.51462 -0.59301 D44 1.02510 0.00394 0.53542 0.00000 0.53756 1.56267 D45 3.04530 0.00500 0.52308 0.00000 0.51901 -2.71887 D46 1.32218 -0.00472 -0.30484 0.00000 -0.29561 1.02658 D47 -0.58774 -0.00560 -0.33292 0.00000 -0.33150 -0.91924 Item Value Threshold Converged? Maximum Force 0.014000 0.000450 NO RMS Force 0.002967 0.000300 NO Maximum Displacement 0.712464 0.001800 NO RMS Displacement 0.158811 0.001200 NO Predicted change in Energy=-3.823108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010460 0.014895 0.074559 2 6 0 -2.261196 -0.338762 0.578941 3 6 0 -3.342057 0.560780 0.512788 4 6 0 -3.151794 1.825509 -0.069983 5 6 0 -1.889156 2.168849 -0.586079 6 6 0 -0.823152 1.274025 -0.511704 7 1 0 -4.754078 0.486178 2.124180 8 1 0 -0.180636 -0.687716 0.131546 9 1 0 -2.404004 -1.320089 1.028331 10 6 0 -4.663006 0.149524 1.072793 11 6 0 -4.232119 2.863375 -0.170834 12 1 0 -1.739892 3.145542 -1.045890 13 1 0 0.150859 1.550040 -0.911296 14 1 0 -4.364002 3.187098 -1.225130 15 8 0 -5.518709 2.470567 0.299660 16 16 0 -6.040453 0.890921 0.124176 17 8 0 -5.927972 0.425015 -1.256867 18 1 0 -4.006967 3.751539 0.458797 19 1 0 -4.779987 -0.949940 1.091539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.434416 1.407769 0.000000 4 C 2.807940 2.428649 1.405476 0.000000 5 C 2.418278 2.789946 2.429880 1.406589 0.000000 6 C 1.401497 2.420445 2.811260 2.433480 1.393775 7 H 4.293918 3.046761 2.143817 3.029104 4.287734 8 H 1.088815 2.156539 3.420332 3.896754 3.404995 9 H 2.152633 1.088737 2.164115 3.414713 3.878669 10 C 3.788890 2.500201 1.492529 2.529550 3.811006 11 C 4.307336 3.834108 2.561542 1.501479 2.478763 12 H 3.404178 3.879718 3.417223 2.165260 1.089787 13 H 2.162693 3.406815 3.899630 3.419240 2.156468 14 H 4.795655 4.484212 3.310934 2.158179 2.751377 15 O 5.138609 4.310652 2.903537 2.480932 3.748229 16 S 5.105948 4.000214 2.746152 3.042285 4.401230 17 O 5.111048 4.171186 3.136410 3.328248 4.450050 18 H 4.805122 4.448901 3.259750 2.172676 2.842850 19 H 4.021752 2.642083 2.164455 3.421003 4.571449 6 7 8 9 10 6 C 0.000000 7 H 4.797996 0.000000 8 H 2.162180 5.124939 0.000000 9 H 3.405910 3.160116 2.479413 0.000000 10 C 4.303441 1.107721 4.656024 2.695335 0.000000 11 C 3.776676 3.345235 5.395943 4.720315 3.016166 12 H 2.151359 5.119266 4.302499 4.968430 4.691432 13 H 1.088373 5.865520 2.490976 4.304314 5.391785 14 H 4.087352 4.320301 5.861340 5.406886 3.820564 15 O 4.913072 2.802022 6.204678 4.959981 2.591756 16 S 5.269851 2.412175 6.068740 4.350841 1.829454 17 O 5.228314 3.579559 6.016455 4.548172 2.665210 18 H 4.149292 3.740890 5.869828 5.349324 3.712397 19 H 4.813828 1.769026 4.705782 2.405473 1.105829 11 12 13 14 15 11 C 0.000000 12 H 2.656414 0.000000 13 H 4.635043 2.477636 0.000000 14 H 1.110734 2.630552 4.812735 0.000000 15 O 1.425123 4.067623 5.870075 2.042486 0.000000 16 S 2.692151 4.994716 6.311812 3.146990 1.672809 17 O 3.162433 4.998579 6.191711 3.174289 2.602797 18 H 1.111739 2.787642 4.900129 1.811540 1.987858 19 H 4.054024 5.530258 5.880007 4.759735 3.587847 16 17 18 19 16 S 0.000000 17 O 1.461848 0.000000 18 H 3.525644 4.207080 0.000000 19 H 2.431734 2.953536 4.806436 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 -2.910434 -0.871318 0.138562 2 6 0 -1.681517 -1.436750 -0.198879 3 6 0 -0.536441 -0.630765 -0.343799 4 6 0 -0.639946 0.756514 -0.143528 5 6 0 -1.881727 1.316162 0.207564 6 6 0 -3.011484 0.511374 0.343855 7 1 0 0.894485 -1.250188 -1.815097 8 1 0 -3.790364 -1.503329 0.247210 9 1 0 -1.606061 -2.512052 -0.351778 10 6 0 0.759071 -1.271729 -0.715895 11 6 0 0.514541 1.704704 -0.293633 12 1 0 -1.964161 2.390389 0.371505 13 1 0 -3.968579 0.954189 0.613000 14 1 0 0.651805 2.301058 0.633325 15 8 0 1.775601 1.108830 -0.586276 16 16 0 2.171870 -0.390185 0.041587 17 8 0 1.999311 -0.441659 1.492302 18 1 0 0.369271 2.394104 -1.153627 19 1 0 0.792011 -2.337724 -0.423616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760588 0.7572075 0.6364885 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 343.9002030873 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027597 -0.004437 0.000684 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034207 0.005759 -0.001002 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) = -0.776507417657E-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 -0.000530506 0.000885120 -0.000443414 2 6 -0.000024325 0.000319273 -0.000126662 3 6 -0.001826343 -0.001043355 0.000614746 4 6 0.001924344 -0.000573670 0.002072406 5 6 -0.000024494 -0.000356292 0.000569908 6 6 -0.000334994 -0.001155303 0.000252614 7 1 -0.000069542 0.000291181 0.000070237 8 1 -0.000068472 0.000080212 0.000028580 9 1 0.000031450 0.000015324 -0.000135549 10 6 0.002008271 -0.000658529 -0.001300694 11 6 0.000705514 0.001539114 -0.002174277 12 1 -0.000105269 -0.000120381 -0.000074002 13 1 -0.000077211 -0.000059293 0.000081069 14 1 -0.000354475 0.000423531 -0.000734866 15 8 -0.002231860 0.003892806 0.000235728 16 16 0.000531462 -0.004155108 0.001276365 17 8 -0.000211175 0.000608918 -0.000109172 18 1 0.000286280 -0.000197639 0.000246348 19 1 0.000371347 0.000264092 -0.000349364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155108 RMS 0.001120378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603713 RMS 0.000723914 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 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09837 0.10702 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23068 Eigenvalues --- 0.24279 0.24713 0.32493 0.32542 0.32890 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39555 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46438 0.50144 Eigenvalues --- 0.91979 RFO step: Lambda=-1.86183906D-04 EMin= 2.76982178D-04 Quartic linear search produced a step of -0.10407. Iteration 1 RMS(Cart)= 0.01813099 RMS(Int)= 0.00053741 Iteration 2 RMS(Cart)= 0.00027933 RMS(Int)= 0.00049331 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00205 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 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00255 -0.00207 2.65390 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R8 2.65807 -0.00048 -0.00049 -0.00050 -0.00087 2.65720 R9 2.83738 0.00248 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00085 -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 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R14 3.45717 -0.00032 0.00056 -0.00261 -0.00237 3.45479 R15 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R16 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R17 2.69309 0.00235 0.00120 0.00110 0.00274 2.69583 R18 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R19 3.16115 0.00360 -0.00041 0.00730 0.00703 3.16818 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 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 -0.00034 -0.00013 2.08808 A7 2.08351 0.00015 0.00039 0.00000 0.00042 2.08393 A8 2.07810 -0.00100 0.00182 -0.00553 -0.00437 2.07373 A9 2.12156 0.00085 -0.00221 0.00549 0.00392 2.12547 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A11 2.15611 0.00081 -0.00189 0.00431 0.00380 2.15991 A12 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03775 A13 2.10629 0.00020 -0.00017 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 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92181 A20 1.93923 0.00004 -0.00253 0.00629 0.00403 1.94325 A21 1.95405 -0.00040 0.00060 -0.00325 -0.00284 1.95122 A22 1.88293 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A23 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A24 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A25 1.92905 0.00050 0.00241 -0.00052 0.00141 1.93047 A26 2.02291 -0.00096 0.00140 -0.00824 -0.00434 2.01857 A27 1.94815 -0.00011 -0.00204 0.00198 -0.00076 1.94740 A28 1.86138 0.00054 -0.00414 0.00966 0.00473 1.86611 A29 1.90581 0.00003 0.00018 0.00153 0.00186 1.90766 A30 1.78857 0.00003 0.00203 -0.00393 -0.00271 1.78586 A31 2.10276 -0.00162 0.00550 -0.01726 -0.00902 2.09374 A32 1.66439 0.00129 0.00382 -0.00108 0.00411 1.66850 A33 1.87839 0.00017 -0.00002 0.00121 0.00125 1.87965 A34 1.95634 -0.00078 0.00023 -0.00444 -0.00437 1.95197 D1 -0.00609 -0.00001 -0.00087 0.00340 0.00253 -0.00355 D2 3.13535 -0.00015 -0.00114 0.00272 0.00156 3.13691 D3 3.14045 0.00003 -0.00075 0.00206 0.00132 -3.14141 D4 -0.00130 -0.00010 -0.00103 0.00139 0.00035 -0.00095 D5 0.00167 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00130 -0.00091 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00022 -0.00004 3.13828 D8 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00118 -0.00003 0.00050 -0.00108 -0.00060 0.00057 D10 -3.13367 -0.00030 -0.00113 0.00401 0.00284 -3.13083 D11 -3.14026 0.00010 0.00078 -0.00041 0.00036 -3.13990 D12 0.00808 -0.00016 -0.00085 0.00469 0.00381 0.01189 D13 0.00804 0.00005 0.00043 -0.00303 -0.00257 0.00547 D14 -3.12503 -0.00048 0.00252 -0.02383 -0.02119 3.13696 D15 -3.14047 0.00032 0.00208 -0.00830 -0.00616 3.13655 D16 0.00964 -0.00022 0.00417 -0.02910 -0.02478 -0.01514 D17 1.62573 0.00013 0.01568 -0.02732 -0.01165 1.61408 D18 -2.57147 -0.00007 0.01529 -0.02815 -0.01265 -2.58412 D19 -0.43089 0.00003 0.01395 -0.02547 -0.01147 -0.44235 D20 -1.50896 -0.00014 0.01402 -0.02208 -0.00810 -1.51706 D21 0.57703 -0.00034 0.01363 -0.02292 -0.00910 0.56793 D22 2.71761 -0.00024 0.01229 -0.02024 -0.00792 2.70969 D23 -0.01254 -0.00003 -0.00101 0.00489 0.00387 -0.00867 D24 3.13305 -0.00021 -0.00140 -0.00116 -0.00255 3.13050 D25 3.12109 0.00047 -0.00302 0.02436 0.02124 -3.14085 D26 -0.01651 0.00029 -0.00342 0.01831 0.01482 -0.00169 D27 -2.17901 0.00066 -0.03479 0.08436 0.04921 -2.12980 D28 -0.05909 0.00106 -0.03736 0.09077 0.05345 -0.00564 D29 1.97944 0.00035 -0.03527 0.08142 0.04638 2.02582 D30 0.97089 0.00014 -0.03272 0.06407 0.03106 1.00195 D31 3.09081 0.00055 -0.03529 0.07047 0.03529 3.12610 D32 -1.15384 -0.00016 -0.03320 0.06112 0.02822 -1.12562 D33 0.00767 0.00000 0.00065 -0.00259 -0.00195 0.00572 D34 -3.13845 -0.00003 0.00054 -0.00284 -0.00230 -3.14075 D35 -3.13791 0.00018 0.00105 0.00344 0.00445 -3.13346 D36 -0.00084 0.00015 0.00094 0.00319 0.00411 0.00326 D37 -0.96283 0.00001 -0.00330 0.01755 0.01382 -0.94901 D38 1.04819 -0.00028 -0.00151 0.01264 0.01105 1.05924 D39 1.14703 0.00002 -0.00297 0.01634 0.01318 1.16021 D40 -3.12514 -0.00027 -0.00117 0.01143 0.01040 -3.11473 D41 -3.12905 0.00030 -0.00239 0.01713 0.01450 -3.11455 D42 -1.11804 0.00001 -0.00059 0.01221 0.01173 -1.10631 D43 -0.59301 0.00018 0.05047 -0.09268 -0.04262 -0.63563 D44 1.56267 0.00060 0.05130 -0.09143 -0.04005 1.52262 D45 -2.71887 0.00084 0.05075 -0.08774 -0.03735 -2.75623 D46 1.02658 -0.00044 -0.03029 0.04121 0.01164 1.03822 D47 -0.91924 -0.00103 -0.03218 0.04154 0.00946 -0.90978 Item Value Threshold Converged? Maximum Force 0.003604 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085645 0.001800 NO RMS Displacement 0.018113 0.001200 NO Predicted change in Energy=-9.252333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010844 0.014580 0.075106 2 6 0 -2.262415 -0.339807 0.574580 3 6 0 -3.342000 0.560800 0.511246 4 6 0 -3.149973 1.827947 -0.062994 5 6 0 -1.885031 2.173289 -0.570795 6 6 0 -0.820518 1.276873 -0.500701 7 1 0 -4.742360 0.466182 2.127090 8 1 0 -0.182300 -0.689635 0.128864 9 1 0 -2.407364 -1.323716 1.017492 10 6 0 -4.658130 0.144200 1.070177 11 6 0 -4.234119 2.862130 -0.186297 12 1 0 -1.734543 3.151609 -1.026533 13 1 0 0.154738 1.554266 -0.895988 14 1 0 -4.379543 3.151773 -1.249922 15 8 0 -5.512519 2.480003 0.318466 16 16 0 -6.042707 0.898982 0.145214 17 8 0 -5.951617 0.443595 -1.241138 18 1 0 -4.003758 3.769511 0.413476 19 1 0 -4.773778 -0.955229 1.072183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433693 1.407340 0.000000 4 C 2.807711 2.427636 1.404381 0.000000 5 C 2.416902 2.787463 2.427692 1.406129 0.000000 6 C 1.400415 2.418460 2.809745 2.433440 1.393436 7 H 4.282381 3.034803 2.140307 3.030935 4.284521 8 H 1.088712 2.155904 3.419577 3.896422 3.403696 9 H 2.151603 1.088696 2.163615 3.413488 3.876149 10 C 3.782811 2.493858 1.489349 2.528561 3.807895 11 C 4.308872 3.836528 2.564871 1.503367 2.478015 12 H 3.402691 3.877138 3.414817 2.164239 1.089705 13 H 2.161537 3.404808 3.898007 3.419049 2.156293 14 H 4.790179 4.472379 3.300205 2.161749 2.764279 15 O 5.138348 4.310464 2.903732 2.480386 3.747470 16 S 5.109474 4.001195 2.746300 3.045364 4.407130 17 O 5.131061 4.185780 3.145582 3.339710 4.469711 18 H 4.813682 4.465952 3.277699 2.173855 2.829438 19 H 4.011778 2.633116 2.159395 3.416349 4.564193 6 7 8 9 10 6 C 0.000000 7 H 4.789921 0.000000 8 H 2.161209 5.111063 0.000000 9 H 3.403830 3.144383 2.478433 0.000000 10 C 4.298589 1.108076 4.649129 2.687657 0.000000 11 C 3.776846 3.369070 5.397370 4.723076 3.024178 12 H 2.150948 5.118966 4.301111 4.965810 4.689143 13 H 1.088267 5.857004 2.489781 4.302158 5.386817 14 H 4.091851 4.329924 5.854427 5.390795 3.808670 15 O 4.912579 2.814203 6.204336 4.959728 2.598274 16 S 5.275535 2.409575 6.071930 4.349365 1.828197 17 O 5.250788 3.578794 6.037063 4.559224 2.665505 18 H 4.145115 3.793941 5.879501 5.371618 3.741971 19 H 4.804634 1.770374 4.694898 2.395556 1.105497 11 12 13 14 15 11 C 0.000000 12 H 2.652862 0.000000 13 H 4.634247 2.477485 0.000000 14 H 1.111909 2.654417 4.820478 0.000000 15 O 1.426574 4.066102 5.869387 2.048110 0.000000 16 S 2.689766 5.000760 6.318373 3.128512 1.676527 17 O 3.148300 5.016284 6.216132 3.131409 2.602331 18 H 1.111816 2.757674 4.890307 1.813755 1.987013 19 H 4.055519 5.523376 5.870396 4.734455 3.593696 16 17 18 19 16 S 0.000000 17 O 1.462069 0.000000 18 H 3.531178 4.194475 0.000000 19 H 2.430545 2.948807 4.832184 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 -2.912563 -0.871025 0.141836 2 6 0 -1.682884 -1.436977 -0.188439 3 6 0 -0.538109 -0.631638 -0.335160 4 6 0 -0.642267 0.755882 -0.144827 5 6 0 -1.886135 1.316438 0.195420 6 6 0 -3.015432 0.512171 0.335093 7 1 0 0.881492 -1.272660 -1.803062 8 1 0 -3.792050 -1.503014 0.253127 9 1 0 -1.606207 -2.513232 -0.333544 10 6 0 0.752239 -1.278301 -0.702565 11 6 0 0.516264 1.705614 -0.271030 12 1 0 -1.969014 2.391327 0.354168 13 1 0 -3.973650 0.956078 0.597944 14 1 0 0.663245 2.271491 0.674761 15 8 0 1.770636 1.109768 -0.597575 16 16 0 2.173157 -0.391691 0.030390 17 8 0 2.020385 -0.432061 1.483895 18 1 0 0.368554 2.421738 -1.108576 19 1 0 0.782273 -2.339315 -0.393584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820849 0.7561166 0.6347211 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 343.8684132091 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000942 -0.000908 -0.000079 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) = -0.777921748721E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000114639 0.000213230 -0.000174168 2 6 0.000182781 -0.000351445 0.000161210 3 6 -0.000732422 -0.000682962 0.000559654 4 6 0.000921407 0.000627870 0.000426790 5 6 0.000105494 0.000103242 -0.000060004 6 6 0.000174181 -0.000361429 -0.000014264 7 1 -0.000137337 0.000131136 0.000222573 8 1 0.000014316 -0.000036299 0.000006068 9 1 0.000023782 -0.000089350 -0.000085944 10 6 0.000163546 -0.000509875 -0.000619074 11 6 0.000375193 0.000754600 -0.001043354 12 1 0.000023979 0.000042242 0.000024666 13 1 0.000014077 0.000038985 0.000031926 14 1 -0.000219723 -0.000018129 0.000058509 15 8 -0.001141300 0.002959322 -0.000399389 16 16 -0.000028833 -0.003188176 0.001151580 17 8 -0.000064067 0.000625670 -0.000074189 18 1 0.000242662 -0.000153689 0.000000285 19 1 -0.000032375 -0.000104944 -0.000172877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188176 RMS 0.000701703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628238 RMS 0.000419011 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= 2.6064D-01 4.1719D-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 --- 0.02517 0.04463 0.05922 0.06309 0.06742 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19912 0.21149 0.22000 0.22702 0.22965 Eigenvalues --- 0.24433 0.24701 0.31930 0.32502 0.32653 Eigenvalues --- 0.33169 0.33299 0.33803 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37179 0.39713 0.41561 Eigenvalues --- 0.42613 0.44730 0.45814 0.46175 0.54863 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56370928D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98012 -0.98012 Iteration 1 RMS(Cart)= 0.03881406 RMS(Int)= 0.00098704 Iteration 2 RMS(Cart)= 0.00118450 RMS(Int)= 0.00031245 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00031245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00201 0.00145 -0.00042 2.64598 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00321 0.00236 2.66185 R5 2.05734 0.00004 -0.00007 0.00047 0.00039 2.05773 R6 2.65390 0.00133 -0.00203 0.00238 0.00008 2.65398 R7 2.81446 -0.00014 -0.00589 0.00400 -0.00173 2.81274 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 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R14 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44973 R15 2.08909 0.00011 -0.00062 0.00146 0.00085 2.08993 R16 2.10120 -0.00003 0.00218 -0.00116 0.00101 2.10222 R17 2.69583 0.00131 0.00269 0.00096 0.00347 2.69930 R18 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10128 R19 3.16818 0.00263 0.00689 0.00768 0.01467 3.18284 R20 2.76291 -0.00013 0.00041 0.00007 0.00048 2.76339 A1 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00001 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 2.10711 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08808 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00154 -0.00105 2.08288 A8 2.07373 -0.00019 -0.00428 -0.00150 -0.00517 2.06856 A9 2.12547 0.00034 0.00384 0.00302 0.00617 2.13164 A10 2.08549 -0.00025 -0.00117 0.00065 -0.00033 2.08516 A11 2.15991 0.00020 0.00372 0.00139 0.00378 2.16369 A12 2.03775 0.00005 -0.00256 -0.00208 -0.00387 2.03388 A13 2.10724 0.00010 0.00093 0.00040 0.00113 2.10836 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 -0.00040 -0.00006 2.09707 A19 1.92181 0.00011 -0.00135 -0.00057 -0.00178 1.92003 A20 1.94325 0.00000 0.00395 0.00707 0.01062 1.95387 A21 1.95122 -0.00003 -0.00278 0.00020 -0.00249 1.94873 A22 1.88078 -0.00022 -0.00210 -0.00347 -0.00559 1.87519 A23 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A24 1.90952 0.00007 0.00022 -0.00367 -0.00318 1.90633 A25 1.93047 0.00011 0.00139 -0.00251 -0.00089 1.92958 A26 2.01857 -0.00015 -0.00426 -0.00059 -0.00644 2.01213 A27 1.94740 -0.00012 -0.00074 -0.00004 -0.00030 1.94709 A28 1.86611 0.00013 0.00464 0.00079 0.00600 1.87211 A29 1.90766 0.00006 0.00182 0.00150 0.00323 1.91089 A30 1.78586 -0.00002 -0.00266 0.00129 -0.00097 1.78489 A31 2.09374 -0.00079 -0.00884 -0.00642 -0.01631 2.07743 A32 1.66850 0.00082 0.00403 0.00517 0.00850 1.67700 A33 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A34 1.95197 -0.00077 -0.00429 -0.01034 -0.01443 1.93754 D1 -0.00355 -0.00003 0.00248 0.00169 0.00416 0.00061 D2 3.13691 -0.00010 0.00153 -0.00074 0.00077 3.13769 D3 -3.14141 0.00000 0.00129 0.00040 0.00168 -3.13973 D4 -0.00095 -0.00007 0.00034 -0.00204 -0.00171 -0.00266 D5 0.00042 -0.00001 -0.00123 -0.00375 -0.00498 -0.00456 D6 -3.13631 0.00001 -0.00089 -0.00354 -0.00442 -3.14073 D7 3.13828 -0.00004 -0.00004 -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 0.00301 0.00245 0.00302 D10 -3.13083 -0.00016 0.00278 0.00459 0.00731 -3.12352 D11 -3.13990 0.00010 0.00036 0.00545 0.00584 -3.13406 D12 0.01189 -0.00009 0.00373 0.00702 0.01070 0.02259 D13 0.00547 0.00001 -0.00252 -0.00560 -0.00814 -0.00267 D14 3.13696 -0.00025 -0.02077 -0.01054 -0.03149 3.10547 D15 3.13655 0.00020 -0.00604 -0.00726 -0.01326 3.12330 D16 -0.01514 -0.00006 -0.02428 -0.01219 -0.03661 -0.05175 D17 1.61408 0.00008 -0.01142 -0.02219 -0.03361 1.58047 D18 -2.58412 -0.00012 -0.01240 -0.02236 -0.03497 -2.61909 D19 -0.44235 -0.00006 -0.01124 -0.02184 -0.03318 -0.47553 D20 -1.51706 -0.00012 -0.00794 -0.02054 -0.02856 -1.54562 D21 0.56793 -0.00032 -0.00892 -0.02072 -0.02992 0.53801 D22 2.70969 -0.00026 -0.00776 -0.02020 -0.02812 2.68157 D23 -0.00867 -0.00005 0.00380 0.00359 0.00739 -0.00128 D24 3.13050 -0.00004 -0.00250 0.00485 0.00236 3.13286 D25 -3.14085 0.00019 0.02082 0.00817 0.02899 -3.11186 D26 -0.00169 0.00020 0.01452 0.00943 0.02396 0.02228 D27 -2.12980 0.00042 0.04824 0.04603 0.09459 -2.03521 D28 -0.00564 0.00057 0.05239 0.04465 0.09712 0.09148 D29 2.02582 0.00035 0.04545 0.04589 0.09130 2.11712 D30 1.00195 0.00017 0.03044 0.04123 0.07189 1.07383 D31 3.12610 0.00032 0.03459 0.03985 0.07442 -3.08267 D32 -1.12562 0.00010 0.02766 0.04109 0.06860 -1.05703 D33 0.00572 0.00005 -0.00191 0.00111 -0.00079 0.00492 D34 -3.14075 0.00003 -0.00225 0.00090 -0.00136 3.14108 D35 -3.13346 0.00005 0.00437 -0.00015 0.00423 -3.12923 D36 0.00326 0.00003 0.00403 -0.00036 0.00366 0.00693 D37 -0.94901 0.00023 0.01355 0.02206 0.03565 -0.91336 D38 1.05924 -0.00023 0.01083 0.01319 0.02401 1.08324 D39 1.16021 0.00023 0.01292 0.02341 0.03625 1.19646 D40 -3.11473 -0.00024 0.01020 0.01454 0.02460 -3.09013 D41 -3.11455 0.00023 0.01421 0.01954 0.03377 -3.08079 D42 -1.10631 -0.00023 0.01149 0.01067 0.02212 -1.08419 D43 -0.63563 0.00026 -0.04177 -0.03698 -0.07830 -0.71393 D44 1.52262 0.00041 -0.03925 -0.04004 -0.07922 1.44340 D45 -2.75623 0.00051 -0.03661 -0.03750 -0.07375 -2.82998 D46 1.03822 -0.00032 0.01141 0.00617 0.01717 1.05539 D47 -0.90978 -0.00071 0.00927 0.00543 0.01466 -0.89511 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.180790 0.001800 NO RMS Displacement 0.038727 0.001200 NO Predicted change in Energy=-1.000204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005841 0.016312 0.079134 2 6 0 -2.260659 -0.342760 0.567356 3 6 0 -3.341614 0.558303 0.506167 4 6 0 -3.146616 1.829716 -0.057654 5 6 0 -1.876196 2.181867 -0.547817 6 6 0 -0.811092 1.285655 -0.478873 7 1 0 -4.723920 0.418664 2.132879 8 1 0 -0.177941 -0.689017 0.130106 9 1 0 -2.408026 -1.332382 0.997058 10 6 0 -4.654426 0.132190 1.063296 11 6 0 -4.236837 2.855676 -0.216509 12 1 0 -1.723119 3.164586 -0.993456 13 1 0 0.167427 1.568980 -0.861819 14 1 0 -4.413938 3.074009 -1.292846 15 8 0 -5.496209 2.501522 0.357001 16 16 0 -6.052815 0.920259 0.193832 17 8 0 -6.010243 0.490935 -1.203398 18 1 0 -3.990921 3.799320 0.317805 19 1 0 -4.775796 -0.966484 1.027266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.435559 1.408589 0.000000 4 C 2.808926 2.428006 1.404425 0.000000 5 C 2.416653 2.786604 2.427816 1.406498 0.000000 6 C 1.400190 2.418176 2.811207 2.434769 1.393698 7 H 4.266599 3.016336 2.139267 3.045881 4.290052 8 H 1.088809 2.156106 3.421411 3.897730 3.403766 9 H 2.151204 1.088904 2.165006 3.414205 3.875490 10 C 3.780764 2.490312 1.488436 2.532117 3.809911 11 C 4.311465 3.840536 2.569359 1.505460 2.477178 12 H 3.402435 3.876410 3.414836 2.164242 1.089845 13 H 2.161650 3.404834 3.899516 3.420168 2.156530 14 H 4.779849 4.446489 3.273393 2.163346 2.791258 15 O 5.139736 4.313116 2.905276 2.478679 3.745046 16 S 5.128569 4.014372 2.753030 3.055544 4.425589 17 O 5.187889 4.229657 3.169974 3.362354 4.514353 18 H 4.824813 4.495877 3.310781 2.175583 2.799557 19 H 4.009664 2.631818 2.157174 3.413212 4.560776 6 7 8 9 10 6 C 0.000000 7 H 4.783633 0.000000 8 H 2.161265 5.089595 0.000000 9 H 3.403334 3.117630 2.477660 0.000000 10 C 4.298835 1.109462 4.645873 2.682475 0.000000 11 C 3.777503 3.419927 5.399965 4.728332 3.038035 12 H 2.151039 5.130191 4.301188 4.965275 4.692356 13 H 1.088311 5.849506 2.490330 4.301893 5.387086 14 H 4.103810 4.345403 5.841988 5.355709 3.776709 15 O 4.911958 2.844024 6.206044 4.964410 2.611740 16 S 5.297329 2.403635 6.091631 4.359363 1.825516 17 O 5.309208 3.576394 6.098054 4.598093 2.665490 18 H 4.130922 3.906484 5.892301 5.413068 3.800505 19 H 4.802027 1.773050 4.692777 2.396066 1.105945 11 12 13 14 15 11 C 0.000000 12 H 2.649122 0.000000 13 H 4.633525 2.477388 0.000000 14 H 1.112445 2.708938 4.841467 0.000000 15 O 1.428410 4.061969 5.867873 2.054518 0.000000 16 S 2.685516 5.019254 6.342448 3.087841 1.684288 17 O 3.116236 5.056868 6.280324 3.037839 2.596447 18 H 1.111949 2.695407 4.863927 1.816375 1.987890 19 H 4.055411 5.519773 5.867937 4.673268 3.604901 16 17 18 19 16 S 0.000000 17 O 1.462321 0.000000 18 H 3.543412 4.163789 0.000000 19 H 2.425940 2.936629 4.881829 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 -2.923369 -0.870049 0.146203 2 6 0 -1.690495 -1.440543 -0.164308 3 6 0 -0.542698 -0.637575 -0.312386 4 6 0 -0.648264 0.752261 -0.140275 5 6 0 -1.897283 1.317787 0.173358 6 6 0 -3.028721 0.516132 0.313339 7 1 0 0.860550 -1.332068 -1.770138 8 1 0 -3.803585 -1.500747 0.259980 9 1 0 -1.612931 -2.519419 -0.289696 10 6 0 0.744179 -1.295878 -0.667390 11 6 0 0.516528 1.701827 -0.229674 12 1 0 -1.981450 2.395012 0.315715 13 1 0 -3.989914 0.964815 0.556673 14 1 0 0.686063 2.205184 0.747784 15 8 0 1.756267 1.111382 -0.623092 16 16 0 2.180973 -0.392575 0.005051 17 8 0 2.072599 -0.401343 1.463325 18 1 0 0.358930 2.468633 -1.019359 19 1 0 0.776573 -2.344299 -0.316851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973914 0.7513018 0.6292377 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 343.6245864102 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003422 -0.002088 -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) = -0.779167560535E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114716 0.000133650 0.000216320 2 6 -0.000061613 0.000122672 -0.000052449 3 6 0.000657807 -0.000551096 0.000401126 4 6 0.000346776 0.000738532 -0.000936116 5 6 0.000129031 -0.000192868 -0.000224443 6 6 -0.000084817 0.000063009 0.000046610 7 1 0.000159351 -0.000192829 -0.000040764 8 1 -0.000047377 -0.000016157 -0.000038222 9 1 -0.000004981 0.000102188 -0.000008238 10 6 -0.000651512 0.000033912 -0.000027858 11 6 -0.000253682 -0.000374158 0.000544097 12 1 0.000062610 0.000014738 0.000138947 13 1 -0.000019474 0.000022678 0.000035878 14 1 -0.000027280 -0.000129984 0.000510598 15 8 0.000178598 0.001092402 -0.000818251 16 16 -0.000122370 -0.000744656 0.000782949 17 8 0.000004430 0.000309820 -0.000264242 18 1 -0.000104723 -0.000269941 -0.000240345 19 1 -0.000046058 -0.000161913 -0.000025597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092402 RMS 0.000359812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619302 RMS 0.000186346 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= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 4.3835D-01 8.3462D-01 Trust test= 1.25D+00 RLast= 2.78D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00682 0.01241 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05711 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12312 Eigenvalues --- 0.14757 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19669 0.21353 0.22000 0.22727 0.23090 Eigenvalues --- 0.24525 0.24665 0.31751 0.32507 0.32751 Eigenvalues --- 0.33174 0.33445 0.34827 0.34883 0.34937 Eigenvalues --- 0.35006 0.35044 0.38008 0.41473 0.41536 Eigenvalues --- 0.42767 0.44538 0.45834 0.46285 0.55651 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.25669619D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34826 -0.38383 0.03557 Iteration 1 RMS(Cart)= 0.03348661 RMS(Int)= 0.00077494 Iteration 2 RMS(Cart)= 0.00091149 RMS(Int)= 0.00024724 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00024724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00014 -0.00106 -0.00085 2.63250 R2 2.64598 0.00000 -0.00008 -0.00032 -0.00028 2.64570 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R4 2.66185 -0.00035 0.00085 -0.00151 -0.00070 2.66115 R5 2.05773 -0.00010 0.00014 -0.00036 -0.00022 2.05751 R6 2.65398 0.00062 0.00010 -0.00076 -0.00084 2.65314 R7 2.81274 0.00060 -0.00039 0.00101 0.00077 2.81350 R8 2.65790 0.00002 0.00027 -0.00040 -0.00019 2.65770 R9 2.84491 -0.00001 0.00125 -0.00057 0.00047 2.84538 R10 2.63371 -0.00017 0.00020 -0.00095 -0.00071 2.63300 R11 2.05951 -0.00003 0.00010 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 2.09658 -0.00010 0.00089 0.00020 0.00109 2.09767 R14 3.44973 0.00004 -0.00168 -0.00137 -0.00286 3.44686 R15 2.08993 0.00017 0.00032 0.00081 0.00113 2.09106 R16 2.10222 -0.00052 0.00027 -0.00058 -0.00030 2.10192 R17 2.69930 -0.00041 0.00111 -0.00276 -0.00180 2.69751 R18 2.10128 -0.00037 0.00008 -0.00053 -0.00044 2.10083 R19 3.18284 0.00050 0.00486 0.00226 0.00717 3.19001 R20 2.76339 0.00016 0.00015 0.00066 0.00081 2.76419 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00026 -0.00029 2.09569 A3 2.09458 -0.00004 0.00010 0.00004 0.00012 2.09470 A4 2.10711 0.00000 0.00032 0.00019 0.00038 2.10750 A5 2.08783 0.00003 -0.00038 0.00014 -0.00018 2.08765 A6 2.08823 -0.00003 0.00006 -0.00032 -0.00021 2.08803 A7 2.08288 -0.00006 -0.00038 -0.00032 -0.00066 2.08222 A8 2.06856 0.00009 -0.00165 -0.00185 -0.00300 2.06556 A9 2.13164 -0.00002 0.00201 0.00213 0.00360 2.13524 A10 2.08516 -0.00003 -0.00007 0.00052 0.00064 2.08580 A11 2.16369 -0.00033 0.00118 -0.00099 -0.00074 2.16294 A12 2.03388 0.00037 -0.00125 0.00050 -0.00008 2.03381 A13 2.10836 -0.00008 0.00036 -0.00044 -0.00025 2.10811 A14 2.08878 0.00007 -0.00022 0.00033 0.00020 2.08898 A15 2.08601 0.00001 -0.00015 0.00013 0.00006 2.08608 A16 2.09021 0.00004 -0.00013 -0.00017 -0.00029 2.08992 A17 2.09589 0.00000 0.00016 0.00014 0.00030 2.09618 A18 2.09707 -0.00004 -0.00003 0.00004 0.00000 2.09707 A19 1.92003 -0.00010 -0.00057 -0.00322 -0.00369 1.91634 A20 1.95387 0.00003 0.00356 0.00629 0.00946 1.96333 A21 1.94873 0.00000 -0.00077 -0.00231 -0.00297 1.94576 A22 1.87519 0.00004 -0.00187 0.00087 -0.00096 1.87423 A23 1.85568 -0.00004 0.00056 -0.00068 -0.00017 1.85551 A24 1.90633 0.00006 -0.00112 -0.00120 -0.00212 1.90421 A25 1.92958 -0.00013 -0.00036 -0.00222 -0.00237 1.92721 A26 2.01213 0.00056 -0.00209 -0.00286 -0.00620 2.00593 A27 1.94709 -0.00002 -0.00008 0.00277 0.00306 1.95015 A28 1.87211 -0.00021 0.00192 0.00378 0.00612 1.87823 A29 1.91089 0.00001 0.00106 -0.00023 0.00075 1.91164 A30 1.78489 -0.00024 -0.00024 -0.00100 -0.00088 1.78401 A31 2.07743 -0.00015 -0.00536 -0.00967 -0.01593 2.06150 A32 1.67700 0.00016 0.00281 -0.00035 0.00187 1.67886 A33 1.88183 0.00014 0.00071 0.00070 0.00135 1.88318 A34 1.93754 -0.00040 -0.00487 -0.00595 -0.01067 1.92687 D1 0.00061 -0.00007 0.00136 -0.00095 0.00040 0.00100 D2 3.13769 -0.00001 0.00021 0.00056 0.00076 3.13844 D3 -3.13973 -0.00003 0.00054 -0.00021 0.00032 -3.13941 D4 -0.00266 0.00003 -0.00061 0.00129 0.00068 -0.00197 D5 -0.00456 0.00000 -0.00169 0.00016 -0.00153 -0.00610 D6 -3.14073 -0.00001 -0.00151 -0.00113 -0.00263 3.13983 D7 3.13578 -0.00004 -0.00087 -0.00057 -0.00146 3.13432 D8 -0.00038 -0.00005 -0.00069 -0.00187 -0.00255 -0.00294 D9 0.00302 0.00007 0.00087 0.00146 0.00236 0.00538 D10 -3.12352 0.00003 0.00244 0.00396 0.00638 -3.11713 D11 -3.13406 0.00001 0.00202 -0.00004 0.00199 -3.13207 D12 0.02259 -0.00003 0.00359 0.00246 0.00602 0.02861 D13 -0.00267 -0.00001 -0.00274 -0.00119 -0.00395 -0.00662 D14 3.10547 0.00006 -0.01021 0.00006 -0.01022 3.09525 D15 3.12330 0.00004 -0.00440 -0.00382 -0.00820 3.11509 D16 -0.05175 0.00010 -0.01187 -0.00257 -0.01447 -0.06623 D17 1.58047 -0.00018 -0.01129 -0.03089 -0.04216 1.53831 D18 -2.61909 -0.00017 -0.01173 -0.02789 -0.03974 -2.65883 D19 -0.47553 -0.00006 -0.01115 -0.02655 -0.03777 -0.51330 D20 -1.54562 -0.00022 -0.00966 -0.02829 -0.03796 -1.58358 D21 0.53801 -0.00021 -0.01010 -0.02529 -0.03555 0.50246 D22 2.68157 -0.00011 -0.00951 -0.02396 -0.03358 2.64799 D23 -0.00128 -0.00006 0.00243 0.00043 0.00286 0.00158 D24 3.13286 0.00008 0.00091 0.00326 0.00416 3.13701 D25 -3.11186 -0.00011 0.00934 -0.00070 0.00869 -3.10317 D26 0.02228 0.00003 0.00782 0.00213 0.00999 0.03226 D27 -2.03521 0.00003 0.03119 0.04019 0.07159 -1.96361 D28 0.09148 0.00007 0.03192 0.04135 0.07330 0.16478 D29 2.11712 0.00012 0.03015 0.04013 0.07019 2.18731 D30 1.07383 0.00009 0.02393 0.04141 0.06550 1.13934 D31 -3.08267 0.00013 0.02466 0.04257 0.06721 -3.01545 D32 -1.05703 0.00018 0.02289 0.04134 0.06410 -0.99293 D33 0.00492 0.00006 -0.00021 0.00009 -0.00010 0.00482 D34 3.14108 0.00007 -0.00039 0.00139 0.00100 -3.14111 D35 -3.12923 -0.00008 0.00131 -0.00273 -0.00140 -3.13063 D36 0.00693 -0.00007 0.00113 -0.00144 -0.00030 0.00663 D37 -0.91336 0.00022 0.01193 0.01712 0.02911 -0.88425 D38 1.08324 -0.00012 0.00797 0.01071 0.01865 1.10190 D39 1.19646 0.00014 0.01216 0.01752 0.02966 1.22612 D40 -3.09013 -0.00020 0.00820 0.01112 0.01921 -3.07092 D41 -3.08079 0.00014 0.01124 0.01658 0.02788 -3.05291 D42 -1.08419 -0.00019 0.00729 0.01017 0.01743 -1.06676 D43 -0.71393 0.00010 -0.02575 -0.04619 -0.07166 -0.78559 D44 1.44340 0.00017 -0.02617 -0.04812 -0.07429 1.36911 D45 -2.82998 -0.00001 -0.02436 -0.04736 -0.07147 -2.90145 D46 1.05539 -0.00024 0.00556 0.01738 0.02251 1.07790 D47 -0.89511 -0.00035 0.00477 0.01836 0.02302 -0.87209 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.147439 0.001800 NO RMS Displacement 0.033467 0.001200 NO Predicted change in Energy=-2.713488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000512 0.020735 0.088481 2 6 0 -2.257991 -0.343080 0.564920 3 6 0 -3.340661 0.554966 0.498443 4 6 0 -3.144571 1.827407 -0.061561 5 6 0 -1.870851 2.185617 -0.538293 6 6 0 -0.804008 1.292595 -0.462772 7 1 0 -4.706142 0.371397 2.132501 8 1 0 -0.171653 -0.683021 0.143492 9 1 0 -2.406150 -1.334460 0.989979 10 6 0 -4.653196 0.122125 1.052110 11 6 0 -4.239343 2.846138 -0.237112 12 1 0 -1.716323 3.170993 -0.977464 13 1 0 0.177383 1.580702 -0.834406 14 1 0 -4.449765 3.007470 -1.317332 15 8 0 -5.474274 2.518034 0.399231 16 16 0 -6.060930 0.943864 0.233568 17 8 0 -6.058503 0.544233 -1.173529 18 1 0 -3.979408 3.816143 0.239784 19 1 0 -4.781883 -0.974506 0.979485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.435112 1.408219 0.000000 4 C 2.807769 2.426833 1.403981 0.000000 5 C 2.415999 2.785906 2.427795 1.406396 0.000000 6 C 1.400043 2.417778 2.811163 2.434179 1.393323 7 H 4.246490 2.993531 2.137378 3.061435 4.296908 8 H 1.088718 2.155451 3.420704 3.896477 3.403115 9 H 2.150598 1.088789 2.164451 3.412976 3.874675 10 C 3.779016 2.488127 1.488841 2.534601 3.811670 11 C 4.310329 3.839287 2.568684 1.505708 2.477247 12 H 3.401874 3.875701 3.414728 2.164253 1.089823 13 H 2.161632 3.404424 3.899392 3.419581 2.156124 14 H 4.774331 4.424130 3.246833 2.161721 2.816582 15 O 5.132993 4.307889 2.900997 2.473219 3.738196 16 S 5.145974 4.028445 2.760664 3.061520 4.437847 17 O 5.239274 4.272402 3.190967 3.372537 4.542477 18 H 4.827197 4.513106 3.333193 2.177804 2.776694 19 H 4.010382 2.634501 2.155878 3.408121 4.556769 6 7 8 9 10 6 C 0.000000 7 H 4.776055 0.000000 8 H 2.161130 5.062563 0.000000 9 H 3.402758 3.083061 2.476670 0.000000 10 C 4.298966 1.110037 4.643067 2.678566 0.000000 11 C 3.777029 3.457934 5.398696 4.726917 3.041975 12 H 2.150722 5.142824 4.300694 4.964454 4.694677 13 H 1.088231 5.840700 2.490492 4.301302 5.387104 14 H 4.118569 4.349248 5.835749 5.324697 3.739098 15 O 4.904706 2.863966 6.199189 4.960250 2.615493 16 S 5.314295 2.401898 6.110520 4.372681 1.824002 17 O 5.354899 3.576113 6.155948 4.642191 2.665808 18 H 4.116436 3.997099 5.894976 5.437522 3.841827 19 H 4.800348 1.773876 4.694472 2.402870 1.106542 11 12 13 14 15 11 C 0.000000 12 H 2.649393 0.000000 13 H 4.633094 2.477017 0.000000 14 H 1.112286 2.759340 4.866147 0.000000 15 O 1.427459 4.055101 5.860178 2.058095 0.000000 16 S 2.675512 5.030141 6.361029 3.042961 1.688082 17 O 3.079770 5.078665 6.330525 2.945548 2.590519 18 H 1.111714 2.649427 4.840454 1.816535 1.986237 19 H 4.046205 5.514750 5.866312 4.608883 3.607483 16 17 18 19 16 S 0.000000 17 O 1.462749 0.000000 18 H 3.547219 4.126196 0.000000 19 H 2.423324 2.927763 4.913395 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 -2.933952 -0.865129 0.144393 2 6 0 -1.699347 -1.441910 -0.144887 3 6 0 -0.547746 -0.644153 -0.287999 4 6 0 -0.651508 0.746998 -0.129584 5 6 0 -1.902766 1.319691 0.160806 6 6 0 -3.037950 0.522944 0.294589 7 1 0 0.839045 -1.394567 -1.730937 8 1 0 -3.816828 -1.492557 0.254707 9 1 0 -1.623393 -2.522163 -0.257781 10 6 0 0.737934 -1.313276 -0.628508 11 6 0 0.519405 1.690808 -0.202670 12 1 0 -1.985925 2.398794 0.288615 13 1 0 -4.001137 0.977008 0.518961 14 1 0 0.714839 2.144654 0.793829 15 8 0 1.738607 1.103061 -0.656254 16 16 0 2.187788 -0.392343 -0.014676 17 8 0 2.116139 -0.362787 1.446018 18 1 0 0.353378 2.495590 -0.951448 19 1 0 0.773008 -2.347303 -0.236090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1162542 0.7473829 0.6255939 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 343.5731111009 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004719 -0.001847 -0.000180 Ang= 0.58 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) = -0.779509265875E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279415 0.000016707 0.000075439 2 6 -0.000025059 -0.000274894 0.000169911 3 6 0.000185495 -0.000398850 0.000394994 4 6 0.000349553 0.001075698 -0.001154857 5 6 0.000022684 0.000022532 -0.000216285 6 6 0.000226770 0.000030877 0.000043551 7 1 0.000098773 -0.000235524 -0.000149532 8 1 0.000039052 -0.000037060 -0.000031769 9 1 0.000013291 0.000002671 0.000058717 10 6 -0.000672315 -0.000187847 0.000158776 11 6 0.000068269 -0.000100962 0.000721559 12 1 0.000020233 0.000013460 0.000071273 13 1 0.000036452 -0.000003965 -0.000012457 14 1 -0.000013764 0.000052559 0.000326160 15 8 -0.000354516 0.000344769 -0.000757975 16 16 -0.000153488 -0.000101229 0.000908886 17 8 -0.000014739 0.000114309 -0.000354268 18 1 -0.000055735 -0.000239661 -0.000241753 19 1 -0.000050371 -0.000093591 -0.000010371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154857 RMS 0.000336688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048660 RMS 0.000200619 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= -3.42D-05 DEPred=-2.71D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 7.3721D-01 7.2662D-01 Trust test= 1.26D+00 RLast= 2.42D-01 DXMaxT set to 7.27D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00262 0.01280 0.01615 0.01743 Eigenvalues --- 0.02016 0.02099 0.02119 0.02121 0.02138 Eigenvalues --- 0.02563 0.04116 0.05234 0.05965 0.06790 Eigenvalues --- 0.07143 0.10132 0.10859 0.12080 0.12284 Eigenvalues --- 0.14688 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19509 0.21396 0.22000 0.22750 0.23111 Eigenvalues --- 0.24251 0.24680 0.31344 0.32539 0.32772 Eigenvalues --- 0.33194 0.33639 0.34841 0.34917 0.34986 Eigenvalues --- 0.35011 0.35135 0.38127 0.40778 0.41599 Eigenvalues --- 0.42709 0.44325 0.45836 0.46376 0.57533 Eigenvalues --- 0.92142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.19257956D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67267 0.98985 -0.93052 0.26801 Iteration 1 RMS(Cart)= 0.01479565 RMS(Int)= 0.00028494 Iteration 2 RMS(Cart)= 0.00015136 RMS(Int)= 0.00025400 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00038 0.00086 -0.00126 -0.00032 2.63218 R2 2.64570 0.00022 0.00036 -0.00138 -0.00090 2.64480 R3 2.05738 0.00005 0.00023 -0.00024 -0.00001 2.05737 R4 2.66115 0.00032 0.00201 -0.00245 -0.00050 2.66065 R5 2.05751 0.00002 0.00035 -0.00050 -0.00015 2.05736 R6 2.65314 0.00105 0.00088 0.00028 0.00096 2.65410 R7 2.81350 0.00083 0.00022 -0.00136 -0.00104 2.81246 R8 2.65770 0.00022 0.00076 -0.00091 -0.00022 2.65748 R9 2.84538 0.00013 0.00151 -0.00007 0.00125 2.84663 R10 2.63300 0.00030 0.00073 -0.00081 -0.00003 2.63297 R11 2.05947 -0.00001 0.00023 -0.00022 0.00001 2.05947 R12 2.05646 0.00004 0.00016 -0.00022 -0.00006 2.05639 R13 2.09767 -0.00020 0.00120 -0.00030 0.00090 2.09857 R14 3.44686 0.00015 -0.00178 -0.00191 -0.00352 3.44334 R15 2.09106 0.00010 0.00036 0.00082 0.00118 2.09224 R16 2.10192 -0.00031 0.00018 -0.00100 -0.00083 2.10109 R17 2.69751 0.00013 0.00215 -0.00099 0.00105 2.69856 R18 2.10083 -0.00033 0.00027 -0.00093 -0.00066 2.10017 R19 3.19001 0.00013 0.00549 0.00085 0.00640 3.19641 R20 2.76419 0.00031 -0.00006 -0.00008 -0.00014 2.76405 A1 2.09279 0.00008 -0.00012 0.00022 0.00013 2.09292 A2 2.09569 -0.00003 0.00001 -0.00042 -0.00042 2.09527 A3 2.09470 -0.00005 0.00011 0.00020 0.00029 2.09499 A4 2.10750 -0.00002 0.00037 0.00011 0.00034 2.10784 A5 2.08765 0.00001 -0.00058 0.00013 -0.00038 2.08728 A6 2.08803 0.00001 0.00021 -0.00024 0.00004 2.08806 A7 2.08222 -0.00010 -0.00059 0.00026 -0.00028 2.08194 A8 2.06556 0.00008 -0.00127 -0.00148 -0.00219 2.06337 A9 2.13524 0.00002 0.00186 0.00121 0.00244 2.13768 A10 2.08580 -0.00006 -0.00011 -0.00052 -0.00045 2.08535 A11 2.16294 -0.00044 0.00173 -0.00010 0.00068 2.16362 A12 2.03381 0.00051 -0.00183 0.00093 -0.00019 2.03362 A13 2.10811 0.00002 0.00058 -0.00003 0.00037 2.10848 A14 2.08898 0.00000 -0.00031 0.00027 0.00006 2.08904 A15 2.08608 -0.00001 -0.00029 -0.00023 -0.00042 2.08566 A16 2.08992 0.00008 -0.00011 -0.00003 -0.00013 2.08979 A17 2.09618 -0.00006 0.00025 0.00017 0.00041 2.09660 A18 2.09707 -0.00003 -0.00013 -0.00013 -0.00028 2.09679 A19 1.91634 -0.00010 0.00040 -0.00196 -0.00143 1.91491 A20 1.96333 0.00006 0.00286 0.00514 0.00751 1.97084 A21 1.94576 0.00005 0.00008 -0.00284 -0.00260 1.94316 A22 1.87423 0.00000 -0.00282 0.00232 -0.00045 1.87377 A23 1.85551 -0.00006 0.00072 -0.00077 -0.00011 1.85540 A24 1.90421 0.00004 -0.00148 -0.00204 -0.00328 1.90093 A25 1.92721 -0.00006 -0.00019 -0.00016 -0.00017 1.92703 A26 2.00593 0.00043 -0.00107 0.00661 0.00433 2.01026 A27 1.95015 -0.00002 -0.00100 -0.00186 -0.00249 1.94766 A28 1.87823 -0.00021 0.00070 -0.00408 -0.00297 1.87525 A29 1.91164 -0.00006 0.00139 -0.00042 0.00089 1.91253 A30 1.78401 -0.00009 0.00038 -0.00035 0.00037 1.78438 A31 2.06150 0.00013 -0.00318 0.00466 0.00060 2.06210 A32 1.67886 0.00013 0.00392 0.00834 0.01158 1.69044 A33 1.88318 0.00004 0.00067 0.00096 0.00164 1.88482 A34 1.92687 -0.00028 -0.00490 -0.00703 -0.01178 1.91509 D1 0.00100 -0.00005 0.00195 -0.00307 -0.00114 -0.00013 D2 3.13844 0.00002 -0.00016 -0.00111 -0.00127 3.13717 D3 -3.13941 -0.00002 0.00066 -0.00165 -0.00100 -3.14042 D4 -0.00197 0.00004 -0.00145 0.00031 -0.00114 -0.00311 D5 -0.00610 0.00001 -0.00246 0.00158 -0.00089 -0.00699 D6 3.13983 0.00001 -0.00182 -0.00012 -0.00193 3.13790 D7 3.13432 -0.00002 -0.00117 0.00016 -0.00102 3.13330 D8 -0.00294 -0.00002 -0.00053 -0.00154 -0.00207 -0.00500 D9 0.00538 0.00004 0.00101 0.00184 0.00288 0.00825 D10 -3.11713 0.00004 0.00199 0.00273 0.00471 -3.11242 D11 -3.13207 -0.00003 0.00312 -0.00012 0.00302 -3.12905 D12 0.02861 -0.00002 0.00410 0.00078 0.00485 0.03346 D13 -0.00662 0.00001 -0.00341 0.00084 -0.00258 -0.00920 D14 3.09525 0.00011 -0.01184 0.01049 -0.00142 3.09383 D15 3.11509 0.00000 -0.00445 -0.00012 -0.00455 3.11054 D16 -0.06623 0.00010 -0.01288 0.00953 -0.00339 -0.06961 D17 1.53831 -0.00017 -0.00534 -0.01867 -0.02399 1.51432 D18 -2.65883 -0.00020 -0.00677 -0.01374 -0.02066 -2.67949 D19 -0.51330 -0.00007 -0.00654 -0.01475 -0.02137 -0.53468 D20 -1.58358 -0.00016 -0.00432 -0.01773 -0.02207 -1.60565 D21 0.50246 -0.00019 -0.00575 -0.01280 -0.01873 0.48373 D22 2.64799 -0.00006 -0.00552 -0.01381 -0.01945 2.62854 D23 0.00158 -0.00005 0.00292 -0.00232 0.00060 0.00218 D24 3.13701 0.00004 0.00088 0.00153 0.00240 3.13941 D25 -3.10317 -0.00012 0.01067 -0.01124 -0.00050 -3.10367 D26 0.03226 -0.00002 0.00863 -0.00740 0.00130 0.03356 D27 -1.96361 -0.00006 0.02604 -0.01094 0.01532 -1.94830 D28 0.16478 -0.00008 0.02603 -0.01164 0.01441 0.17919 D29 2.18731 0.00008 0.02509 -0.00899 0.01601 2.20332 D30 1.13934 0.00002 0.01786 -0.00158 0.01644 1.15578 D31 -3.01545 0.00000 0.01784 -0.00228 0.01553 -2.99992 D32 -0.99293 0.00016 0.01690 0.00036 0.01714 -0.97579 D33 0.00482 0.00004 0.00003 0.00111 0.00116 0.00598 D34 -3.14111 0.00004 -0.00061 0.00281 0.00220 -3.13891 D35 -3.13063 -0.00005 0.00206 -0.00274 -0.00064 -3.13127 D36 0.00663 -0.00006 0.00142 -0.00103 0.00041 0.00704 D37 -0.88425 0.00024 0.01039 0.01609 0.02656 -0.85769 D38 1.10190 0.00000 0.00684 0.01206 0.01890 1.12079 D39 1.22612 0.00016 0.01078 0.01836 0.02910 1.25522 D40 -3.07092 -0.00009 0.00722 0.01433 0.02143 -3.04948 D41 -3.05291 0.00011 0.00936 0.01765 0.02708 -3.02583 D42 -1.06676 -0.00013 0.00581 0.01363 0.01942 -1.04734 D43 -0.78559 0.00014 -0.01700 0.02088 0.00419 -0.78139 D44 1.36911 0.00019 -0.01744 0.02209 0.00466 1.37377 D45 -2.90145 0.00000 -0.01546 0.01986 0.00467 -2.89678 D46 1.07790 -0.00024 0.00089 -0.02327 -0.02283 1.05507 D47 -0.87209 -0.00026 -0.00036 -0.02616 -0.02654 -0.89863 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.071200 0.001800 NO RMS Displacement 0.014780 0.001200 NO Predicted change in Energy=-3.950197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997351 0.023243 0.094024 2 6 0 -2.256538 -0.342764 0.563728 3 6 0 -3.339954 0.553715 0.493886 4 6 0 -3.143445 1.826583 -0.066268 5 6 0 -1.867846 2.186440 -0.536345 6 6 0 -0.799834 1.295343 -0.455101 7 1 0 -4.694560 0.346240 2.132607 8 1 0 -0.168045 -0.679673 0.152796 9 1 0 -2.405256 -1.335129 0.986084 10 6 0 -4.651105 0.117576 1.046759 11 6 0 -4.238888 2.844568 -0.247553 12 1 0 -1.711966 3.172502 -0.973502 13 1 0 0.183284 1.586106 -0.819940 14 1 0 -4.455317 2.993056 -1.327976 15 8 0 -5.473625 2.529703 0.397050 16 16 0 -6.066453 0.951598 0.258477 17 8 0 -6.096180 0.557251 -1.149721 18 1 0 -3.972721 3.818800 0.216296 19 1 0 -4.782982 -0.977805 0.954223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392888 0.000000 3 C 2.434970 1.407957 0.000000 4 C 2.807748 2.426843 1.404487 0.000000 5 C 2.415481 2.785339 2.427812 1.406279 0.000000 6 C 1.399568 2.417311 2.811191 2.434321 1.393306 7 H 4.234324 2.979943 2.136214 3.071226 4.301157 8 H 1.088713 2.155036 3.420321 3.896449 3.402770 9 H 2.150149 1.088710 2.164174 3.413033 3.874022 10 C 3.777105 2.485797 1.488289 2.536252 3.812210 11 C 4.310930 3.840179 2.570180 1.506371 2.477575 12 H 3.401193 3.875143 3.414911 2.164186 1.089827 13 H 2.161428 3.404087 3.899382 3.419499 2.155913 14 H 4.774872 4.420506 3.242469 2.161845 2.823529 15 O 5.139182 4.316074 2.909718 2.477656 3.740414 16 S 5.156034 4.035344 2.765416 3.068393 4.448020 17 O 5.275427 4.299859 3.209087 3.391713 4.572669 18 H 4.824317 4.514932 3.337400 2.176344 2.767954 19 H 4.009120 2.634138 2.154018 3.405008 4.553269 6 7 8 9 10 6 C 0.000000 7 H 4.771364 0.000000 8 H 2.160877 5.045938 0.000000 9 H 3.402025 3.063076 2.475703 0.000000 10 C 4.298256 1.110514 4.640325 2.675421 0.000000 11 C 3.777600 3.480581 5.399289 4.727995 3.046580 12 H 2.150453 5.150877 4.300174 4.963805 4.696016 13 H 1.088197 5.835081 2.490663 4.300683 5.386322 14 H 4.123917 4.363314 5.836294 5.318911 3.734446 15 O 4.908576 2.895964 6.205557 4.969786 2.630021 16 S 5.325845 2.400190 6.120738 4.377545 1.822138 17 O 5.392454 3.575296 6.194298 4.665371 2.665723 18 H 4.109236 4.031374 5.892017 5.441738 3.853431 19 H 4.797798 1.774685 4.693486 2.404637 1.107166 11 12 13 14 15 11 C 0.000000 12 H 2.649505 0.000000 13 H 4.633245 2.476329 0.000000 14 H 1.111847 2.771972 4.873831 0.000000 15 O 1.428015 4.054834 5.862769 2.056055 0.000000 16 S 2.679439 5.041006 6.373758 3.046333 1.691467 17 O 3.081439 5.108026 6.371732 2.942339 2.582759 18 H 1.111364 2.635211 4.830226 1.816461 1.986745 19 H 4.043617 5.511108 5.863880 4.591681 3.618016 16 17 18 19 16 S 0.000000 17 O 1.462674 0.000000 18 H 3.550541 4.124656 0.000000 19 H 2.419495 2.916756 4.920212 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 -2.940176 -0.865365 0.142829 2 6 0 -1.703757 -1.443103 -0.135779 3 6 0 -0.551557 -0.646187 -0.276143 4 6 0 -0.656121 0.745925 -0.122284 5 6 0 -1.909413 1.319092 0.157649 6 6 0 -3.045512 0.522836 0.286326 7 1 0 0.824606 -1.424338 -1.712829 8 1 0 -3.823385 -1.492849 0.250071 9 1 0 -1.627091 -2.523879 -0.242243 10 6 0 0.733010 -1.319002 -0.611123 11 6 0 0.515204 1.690606 -0.191042 12 1 0 -1.994138 2.398740 0.279731 13 1 0 -4.010385 0.978117 0.500593 14 1 0 0.714121 2.135030 0.808521 15 8 0 1.736243 1.111799 -0.652858 16 16 0 2.191315 -0.393674 -0.030346 17 8 0 2.150113 -0.356448 1.431274 18 1 0 0.343875 2.501306 -0.931677 19 1 0 0.770444 -2.344944 -0.196566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1235401 0.7441939 0.6218888 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 343.3681209331 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000665 -0.001219 -0.000373 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) = -0.779618629149E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-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 0.000498688 -0.000271628 0.000050814 2 6 -0.000030959 -0.000434595 0.000227346 3 6 0.000301957 0.000368228 -0.000045901 4 6 -0.000362702 0.000775748 -0.000803450 5 6 -0.000115485 0.000206230 -0.000171130 6 6 0.000337024 0.000263271 -0.000032370 7 1 0.000091632 -0.000285655 -0.000254029 8 1 0.000090568 -0.000045621 -0.000033639 9 1 0.000018956 -0.000049817 0.000145948 10 6 -0.000846914 -0.000071411 0.000517193 11 6 -0.000239282 -0.000617873 0.000760056 12 1 -0.000013059 0.000023249 0.000007746 13 1 0.000069819 -0.000025307 -0.000071554 14 1 0.000128618 0.000098456 0.000036536 15 8 0.000396653 -0.001325360 0.000090681 16 16 -0.000041766 0.001992871 0.000103572 17 8 0.000002666 -0.000476867 -0.000434216 18 1 -0.000213180 -0.000044657 -0.000169572 19 1 -0.000073235 -0.000079262 0.000075972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992871 RMS 0.000441185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278259 RMS 0.000264545 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= -1.09D-05 DEPred=-3.95D-05 R= 2.77D-01 Trust test= 2.77D-01 RLast= 9.77D-02 DXMaxT set to 7.27D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00622 0.01479 0.01614 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04387 0.05731 0.06362 0.06821 Eigenvalues --- 0.07161 0.10181 0.10922 0.12087 0.12309 Eigenvalues --- 0.14975 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19578 0.21492 0.22001 0.22759 0.23030 Eigenvalues --- 0.24191 0.24675 0.32166 0.32592 0.32810 Eigenvalues --- 0.33194 0.33629 0.34861 0.34919 0.34998 Eigenvalues --- 0.35022 0.35908 0.38055 0.40394 0.41652 Eigenvalues --- 0.43844 0.45142 0.45844 0.46438 0.57474 Eigenvalues --- 0.92199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.23883605D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71127 0.64804 -0.36359 -0.34724 0.35152 Iteration 1 RMS(Cart)= 0.00989237 RMS(Int)= 0.00013406 Iteration 2 RMS(Cart)= 0.00007293 RMS(Int)= 0.00012056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00067 0.00034 0.00069 0.00100 2.63318 R2 2.64480 0.00053 0.00088 -0.00003 0.00080 2.64560 R3 2.05737 0.00010 0.00001 0.00014 0.00015 2.05752 R4 2.66065 0.00067 0.00017 0.00068 0.00087 2.66152 R5 2.05736 0.00010 -0.00001 0.00018 0.00017 2.05754 R6 2.65410 0.00036 0.00015 0.00045 0.00069 2.65478 R7 2.81246 0.00104 0.00270 0.00018 0.00278 2.81524 R8 2.65748 0.00024 0.00030 -0.00014 0.00018 2.65766 R9 2.84663 -0.00056 -0.00146 0.00013 -0.00119 2.84544 R10 2.63297 0.00046 -0.00002 0.00072 0.00068 2.63364 R11 2.05947 0.00002 0.00004 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00003 0.00009 0.00013 2.05652 R13 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R14 3.44334 0.00024 0.00084 -0.00010 0.00061 3.44395 R15 2.09224 0.00008 0.00028 0.00003 0.00032 2.09255 R16 2.10109 -0.00005 -0.00065 0.00090 0.00025 2.10134 R17 2.69856 -0.00052 -0.00193 -0.00002 -0.00186 2.69670 R18 2.10017 -0.00016 -0.00002 -0.00034 -0.00036 2.09982 R19 3.19641 -0.00128 -0.00180 -0.00078 -0.00259 3.19382 R20 2.76405 0.00055 0.00018 0.00056 0.00074 2.76479 A1 2.09292 -0.00007 0.00019 -0.00027 -0.00009 2.09283 A2 2.09527 0.00007 -0.00010 0.00036 0.00027 2.09554 A3 2.09499 -0.00001 -0.00009 -0.00009 -0.00018 2.09481 A4 2.10784 -0.00007 -0.00015 0.00011 0.00000 2.10784 A5 2.08728 0.00003 0.00019 -0.00016 0.00001 2.08728 A6 2.08806 0.00004 -0.00004 0.00006 0.00000 2.08806 A7 2.08194 -0.00002 -0.00030 0.00004 -0.00028 2.08166 A8 2.06337 0.00026 0.00111 -0.00129 -0.00037 2.06300 A9 2.13768 -0.00025 -0.00081 0.00123 0.00063 2.13831 A10 2.08535 0.00010 0.00078 -0.00027 0.00044 2.08579 A11 2.16362 -0.00036 -0.00181 -0.00067 -0.00195 2.16167 A12 2.03362 0.00026 0.00096 0.00096 0.00166 2.03528 A13 2.10848 0.00004 -0.00053 0.00036 -0.00010 2.10838 A14 2.08904 -0.00004 0.00037 -0.00045 -0.00011 2.08893 A15 2.08566 0.00000 0.00017 0.00008 0.00021 2.08587 A16 2.08979 0.00002 0.00001 0.00005 0.00005 2.08985 A17 2.09660 -0.00004 0.00004 -0.00032 -0.00028 2.09632 A18 2.09679 0.00002 -0.00005 0.00027 0.00023 2.09702 A19 1.91491 -0.00009 -0.00042 -0.00094 -0.00139 1.91352 A20 1.97084 -0.00004 -0.00023 0.00272 0.00253 1.97338 A21 1.94316 0.00014 0.00069 -0.00144 -0.00076 1.94240 A22 1.87377 0.00010 0.00056 0.00052 0.00111 1.87488 A23 1.85540 -0.00011 -0.00074 -0.00062 -0.00135 1.85405 A24 1.90093 0.00001 0.00012 -0.00036 -0.00031 1.90061 A25 1.92703 -0.00006 -0.00130 0.00077 -0.00058 1.92645 A26 2.01026 0.00040 -0.00193 -0.00082 -0.00212 2.00814 A27 1.94766 0.00002 0.00208 0.00005 0.00192 1.94958 A28 1.87525 -0.00013 0.00137 0.00201 0.00316 1.87841 A29 1.91253 -0.00010 -0.00065 -0.00123 -0.00184 1.91069 A30 1.78438 -0.00014 0.00053 -0.00091 -0.00053 1.78385 A31 2.06210 0.00042 -0.00266 -0.00121 -0.00344 2.05866 A32 1.69044 -0.00020 -0.00415 0.00140 -0.00250 1.68794 A33 1.88482 -0.00017 -0.00044 -0.00035 -0.00083 1.88398 A34 1.91509 0.00030 0.00117 -0.00013 0.00097 1.91606 D1 -0.00013 0.00000 -0.00044 0.00030 -0.00013 -0.00026 D2 3.13717 0.00006 0.00009 0.00058 0.00067 3.13784 D3 -3.14042 0.00000 -0.00007 0.00073 0.00067 -3.13975 D4 -0.00311 0.00007 0.00046 0.00101 0.00147 -0.00165 D5 -0.00699 0.00001 0.00017 0.00140 0.00157 -0.00541 D6 3.13790 0.00002 -0.00005 0.00161 0.00156 3.13946 D7 3.13330 0.00001 -0.00020 0.00097 0.00077 3.13407 D8 -0.00500 0.00002 -0.00042 0.00118 0.00076 -0.00424 D9 0.00825 -0.00002 0.00022 -0.00244 -0.00224 0.00602 D10 -3.11242 0.00006 -0.00010 -0.00129 -0.00136 -3.11378 D11 -3.12905 -0.00008 -0.00031 -0.00272 -0.00304 -3.13208 D12 0.03346 0.00000 -0.00062 -0.00156 -0.00216 0.03131 D13 -0.00920 0.00002 0.00027 0.00286 0.00313 -0.00606 D14 3.09383 0.00015 0.00432 0.00385 0.00825 3.10208 D15 3.11054 -0.00005 0.00059 0.00162 0.00220 3.11275 D16 -0.06961 0.00008 0.00464 0.00261 0.00732 -0.06230 D17 1.51432 -0.00016 -0.00398 -0.01516 -0.01912 1.49519 D18 -2.67949 -0.00013 -0.00372 -0.01338 -0.01702 -2.69651 D19 -0.53468 -0.00004 -0.00323 -0.01293 -0.01613 -0.55081 D20 -1.60565 -0.00008 -0.00430 -0.01394 -0.01820 -1.62385 D21 0.48373 -0.00005 -0.00404 -0.01216 -0.01610 0.46763 D22 2.62854 0.00003 -0.00354 -0.01172 -0.01521 2.61333 D23 0.00218 -0.00001 -0.00054 -0.00119 -0.00173 0.00045 D24 3.13941 0.00002 0.00169 -0.00253 -0.00085 3.13856 D25 -3.10367 -0.00012 -0.00432 -0.00208 -0.00640 -3.11007 D26 0.03356 -0.00008 -0.00210 -0.00342 -0.00552 0.02804 D27 -1.94830 -0.00026 0.00360 0.00670 0.01015 -1.93815 D28 0.17919 -0.00020 0.00297 0.00937 0.01233 0.19152 D29 2.20332 -0.00010 0.00390 0.00769 0.01159 2.21492 D30 1.15578 -0.00014 0.00756 0.00764 0.01511 1.17088 D31 -2.99992 -0.00007 0.00694 0.01031 0.01728 -2.98264 D32 -0.97579 0.00002 0.00787 0.00863 0.01655 -0.95924 D33 0.00598 0.00000 0.00032 -0.00096 -0.00064 0.00534 D34 -3.13891 -0.00002 0.00054 -0.00116 -0.00063 -3.13954 D35 -3.13127 -0.00004 -0.00190 0.00038 -0.00152 -3.13279 D36 0.00704 -0.00005 -0.00168 0.00018 -0.00151 0.00553 D37 -0.85769 0.00005 -0.00222 0.00972 0.00749 -0.85020 D38 1.12079 0.00025 -0.00274 0.01004 0.00730 1.12809 D39 1.25522 -0.00003 -0.00253 0.01058 0.00808 1.26330 D40 -3.04948 0.00017 -0.00305 0.01090 0.00789 -3.04159 D41 -3.02583 -0.00011 -0.00304 0.00994 0.00692 -3.01891 D42 -1.04734 0.00009 -0.00356 0.01027 0.00673 -1.04062 D43 -0.78139 -0.00022 -0.01164 -0.01009 -0.02199 -0.80338 D44 1.37377 -0.00013 -0.01362 -0.00810 -0.02178 1.35199 D45 -2.89678 -0.00036 -0.01358 -0.00910 -0.02285 -2.91964 D46 1.05507 0.00014 0.01051 0.00075 0.01135 1.06642 D47 -0.89863 0.00033 0.01255 0.00057 0.01309 -0.88554 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.036218 0.001800 NO RMS Displacement 0.009892 0.001200 NO Predicted change in Energy=-1.496497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993857 0.025657 0.100147 2 6 0 -2.254153 -0.341520 0.567534 3 6 0 -3.339702 0.552539 0.490888 4 6 0 -3.143232 1.824934 -0.071263 5 6 0 -1.867239 2.185647 -0.539894 6 6 0 -0.797583 1.296447 -0.453521 7 1 0 -4.692171 0.327938 2.129059 8 1 0 -0.163076 -0.675243 0.163482 9 1 0 -2.401804 -1.332408 0.993946 10 6 0 -4.653098 0.113982 1.040470 11 6 0 -4.239453 2.841742 -0.249196 12 1 0 -1.712185 3.170910 -0.979105 13 1 0 0.185809 1.587329 -0.817728 14 1 0 -4.466633 2.981287 -1.328740 15 8 0 -5.464628 2.531891 0.413647 16 16 0 -6.069444 0.960572 0.266766 17 8 0 -6.109151 0.575136 -1.144056 18 1 0 -3.969204 3.820550 0.202034 19 1 0 -4.787977 -0.980038 0.935057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393418 0.000000 3 C 2.435831 1.408415 0.000000 4 C 2.808308 2.427354 1.404850 0.000000 5 C 2.416196 2.786157 2.428518 1.406374 0.000000 6 C 1.399993 2.418075 2.812059 2.434644 1.393664 7 H 4.229112 2.971610 2.136170 3.079225 4.307509 8 H 1.088792 2.155744 3.421344 3.897091 3.403468 9 H 2.150705 1.088801 2.164659 3.413678 3.874937 10 C 3.779160 2.487185 1.489759 2.538307 3.814493 11 C 4.311179 3.839481 2.568603 1.505742 2.478380 12 H 3.401970 3.875949 3.415488 2.164191 1.089813 13 H 2.161695 3.404823 3.900320 3.419968 2.156428 14 H 4.778874 4.419498 3.237257 2.160969 2.830578 15 O 5.134908 4.311302 2.905015 2.474633 3.737691 16 S 5.163662 4.042567 2.769154 3.069870 4.450847 17 O 5.293033 4.316342 3.216116 3.392574 4.577399 18 H 4.823306 4.516394 3.340599 2.177017 2.764349 19 H 4.012959 2.638758 2.154897 3.403783 4.552774 6 7 8 9 10 6 C 0.000000 7 H 4.772374 0.000000 8 H 2.161216 5.038111 0.000000 9 H 3.402877 3.048117 2.476578 0.000000 10 C 4.300608 1.110103 4.642443 2.676291 0.000000 11 C 3.778380 3.490023 5.399660 4.727144 3.045491 12 H 2.150894 5.159796 4.300946 4.964714 4.698134 13 H 1.088264 5.836464 2.490728 4.301484 5.388754 14 H 4.131177 4.364344 5.841022 5.316612 3.724159 15 O 4.905060 2.897712 6.201189 4.964922 2.626361 16 S 5.331430 2.401091 6.129579 4.386130 1.822462 17 O 5.404617 3.575223 6.215216 4.685532 2.665503 18 H 4.106096 4.053941 5.890691 5.443973 3.861260 19 H 4.799352 1.773590 4.698717 2.412770 1.107332 11 12 13 14 15 11 C 0.000000 12 H 2.651076 0.000000 13 H 4.634622 2.477126 0.000000 14 H 1.111979 2.783017 4.883592 0.000000 15 O 1.427033 4.053262 5.859686 2.057635 0.000000 16 S 2.674675 5.042172 6.379431 3.032809 1.690094 17 O 3.071490 5.108676 6.384164 2.919168 2.582777 18 H 1.111174 2.628927 4.826109 1.815231 1.985375 19 H 4.038482 5.509527 5.865337 4.573853 3.614328 16 17 18 19 16 S 0.000000 17 O 1.463064 0.000000 18 H 3.548897 4.113884 0.000000 19 H 2.419656 2.913208 4.924769 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 -2.945129 -0.862839 0.139199 2 6 0 -1.708122 -1.443275 -0.133788 3 6 0 -0.553180 -0.648479 -0.268112 4 6 0 -0.656435 0.744350 -0.116564 5 6 0 -1.909659 1.320147 0.158706 6 6 0 -3.048091 0.525924 0.283134 7 1 0 0.819975 -1.448496 -1.695572 8 1 0 -3.830302 -1.488361 0.242444 9 1 0 -1.633355 -2.524179 -0.241235 10 6 0 0.732925 -1.325199 -0.595777 11 6 0 0.516757 1.685365 -0.189841 12 1 0 -1.992629 2.400046 0.279641 13 1 0 -4.012926 0.982853 0.494387 14 1 0 0.725132 2.123067 0.810906 15 8 0 1.729030 1.103859 -0.668035 16 16 0 2.194120 -0.392140 -0.033924 17 8 0 2.162118 -0.341866 1.427926 18 1 0 0.343030 2.502394 -0.922638 19 1 0 0.771576 -2.344999 -0.166009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1296869 0.7426179 0.6209330 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 343.3434943572 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002059 -0.000515 0.000027 Ang= 0.24 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) = -0.779874325543E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.000022566 0.000016174 -0.000027941 2 6 -0.000025362 -0.000026485 0.000044415 3 6 0.000064237 0.000116675 0.000067464 4 6 0.000055702 0.000267573 -0.000242758 5 6 -0.000035175 -0.000119150 -0.000046755 6 6 -0.000010921 0.000020256 0.000066033 7 1 0.000001830 -0.000139971 -0.000131664 8 1 0.000004130 0.000008016 0.000004494 9 1 0.000022246 0.000028870 0.000062562 10 6 -0.000055940 -0.000199050 0.000131473 11 6 0.000150791 -0.000093600 0.000144972 12 1 -0.000001484 -0.000008576 0.000008791 13 1 -0.000002326 -0.000014105 -0.000028944 14 1 -0.000000593 0.000086766 0.000017937 15 8 -0.000167488 -0.000725452 0.000045137 16 16 0.000030924 0.001069825 0.000256762 17 8 -0.000010345 -0.000312690 -0.000272521 18 1 -0.000050281 0.000025429 -0.000065771 19 1 0.000007490 -0.000000507 -0.000033685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069825 RMS 0.000200691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582710 RMS 0.000092319 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= -2.56D-05 DEPred=-1.50D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 1.2220D+00 2.1986D-01 Trust test= 1.71D+00 RLast= 7.33D-02 DXMaxT set to 7.27D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00398 0.01275 0.01614 0.01765 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02133 Eigenvalues --- 0.02510 0.04357 0.05761 0.06244 0.06682 Eigenvalues --- 0.07077 0.10160 0.10977 0.12024 0.12274 Eigenvalues --- 0.14577 0.15997 0.16002 0.16003 0.16024 Eigenvalues --- 0.19502 0.21418 0.22002 0.22512 0.22778 Eigenvalues --- 0.23966 0.24657 0.32040 0.32229 0.32633 Eigenvalues --- 0.33019 0.33202 0.34170 0.34864 0.34935 Eigenvalues --- 0.34999 0.35046 0.37349 0.40553 0.41656 Eigenvalues --- 0.43813 0.45615 0.45844 0.46430 0.59227 Eigenvalues --- 0.91441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66800640D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69119 -0.45187 -0.18195 -0.14518 0.08782 Iteration 1 RMS(Cart)= 0.01380857 RMS(Int)= 0.00010934 Iteration 2 RMS(Cart)= 0.00013020 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.00002 0.00055 -0.00031 0.00023 2.63341 R2 2.64560 -0.00002 0.00036 -0.00046 -0.00011 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00023 -0.00027 -0.00004 2.66148 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65478 0.00010 0.00065 -0.00017 0.00049 2.65527 R7 2.81524 0.00015 0.00187 -0.00009 0.00172 2.81696 R8 2.65766 -0.00006 0.00000 -0.00043 -0.00043 2.65723 R9 2.84544 -0.00011 -0.00084 -0.00040 -0.00118 2.84426 R10 2.63364 -0.00001 0.00038 -0.00034 0.00003 2.63368 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00001 2.05653 R13 2.09779 -0.00016 -0.00049 -0.00016 -0.00065 2.09714 R14 3.44395 0.00013 -0.00014 0.00001 -0.00019 3.44376 R15 2.09255 0.00000 0.00049 0.00015 0.00064 2.09319 R16 2.10134 -0.00001 -0.00013 0.00014 0.00001 2.10135 R17 2.69670 0.00010 -0.00144 0.00036 -0.00104 2.69567 R18 2.09982 -0.00002 -0.00045 0.00022 -0.00023 2.09959 R19 3.19382 -0.00058 -0.00114 -0.00102 -0.00215 3.19166 R20 2.76479 0.00035 0.00048 0.00039 0.00087 2.76566 A1 2.09283 0.00000 0.00000 -0.00004 -0.00004 2.09279 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10784 -0.00002 0.00002 0.00019 0.00021 2.10804 A5 2.08728 0.00000 0.00000 -0.00021 -0.00021 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08166 0.00000 -0.00021 -0.00020 -0.00039 2.08127 A8 2.06300 -0.00004 -0.00050 -0.00139 -0.00190 2.06110 A9 2.13831 0.00004 0.00069 0.00162 0.00230 2.14061 A10 2.08579 -0.00002 0.00026 -0.00004 0.00019 2.08597 A11 2.16167 -0.00013 -0.00156 -0.00007 -0.00153 2.16014 A12 2.03528 0.00015 0.00144 0.00009 0.00146 2.03674 A13 2.10838 0.00002 -0.00009 0.00019 0.00011 2.10849 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 2.09632 -0.00001 -0.00012 0.00013 0.00001 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.91352 -0.00002 -0.00136 0.00050 -0.00087 1.91264 A20 1.97338 -0.00005 0.00316 0.00157 0.00465 1.97803 A21 1.94240 0.00005 -0.00110 -0.00107 -0.00213 1.94027 A22 1.87488 0.00001 0.00110 -0.00027 0.00084 1.87573 A23 1.85405 -0.00003 -0.00113 -0.00008 -0.00122 1.85283 A24 1.90061 0.00004 -0.00084 -0.00071 -0.00153 1.89908 A25 1.92645 0.00005 -0.00050 0.00079 0.00026 1.92672 A26 2.00814 0.00003 -0.00022 -0.00132 -0.00137 2.00677 A27 1.94958 0.00003 0.00093 0.00029 0.00116 1.95075 A28 1.87841 -0.00007 0.00129 0.00036 0.00159 1.88000 A29 1.91069 -0.00008 -0.00130 -0.00047 -0.00176 1.90892 A30 1.78385 0.00002 -0.00024 0.00031 0.00004 1.78389 A31 2.05866 0.00017 -0.00172 0.00029 -0.00134 2.05732 A32 1.68794 -0.00002 0.00040 0.00144 0.00183 1.68977 A33 1.88398 -0.00016 -0.00030 -0.00119 -0.00148 1.88250 A34 1.91606 0.00015 -0.00149 0.00095 -0.00055 1.91551 D1 -0.00026 0.00000 -0.00070 0.00002 -0.00068 -0.00094 D2 3.13784 0.00003 0.00013 0.00023 0.00037 3.13821 D3 -3.13975 0.00000 0.00009 -0.00038 -0.00028 -3.14003 D4 -0.00165 0.00002 0.00093 -0.00017 0.00076 -0.00088 D5 -0.00541 0.00001 0.00122 0.00064 0.00186 -0.00356 D6 3.13946 0.00001 0.00085 0.00072 0.00157 3.14103 D7 3.13407 0.00001 0.00043 0.00103 0.00146 3.13553 D8 -0.00424 0.00002 0.00006 0.00112 0.00118 -0.00307 D9 0.00602 -0.00002 -0.00094 -0.00146 -0.00240 0.00361 D10 -3.11378 0.00000 -0.00009 -0.00298 -0.00306 -3.11684 D11 -3.13208 -0.00005 -0.00178 -0.00167 -0.00345 -3.13553 D12 0.03131 -0.00003 -0.00092 -0.00319 -0.00411 0.02720 D13 -0.00606 0.00003 0.00204 0.00224 0.00427 -0.00180 D14 3.10208 0.00005 0.00754 0.00160 0.00914 3.11122 D15 3.11275 0.00001 0.00113 0.00378 0.00490 3.11765 D16 -0.06230 0.00003 0.00663 0.00315 0.00977 -0.05253 D17 1.49519 -0.00006 -0.01843 -0.00961 -0.02802 1.46717 D18 -2.69651 -0.00009 -0.01592 -0.00858 -0.02450 -2.72101 D19 -0.55081 -0.00003 -0.01552 -0.00917 -0.02470 -0.57551 D20 -1.62385 -0.00004 -0.01753 -0.01116 -0.02867 -1.65251 D21 0.46763 -0.00007 -0.01502 -0.01013 -0.02514 0.44249 D22 2.61333 -0.00001 -0.01462 -0.01072 -0.02534 2.58799 D23 0.00045 -0.00002 -0.00154 -0.00161 -0.00314 -0.00269 D24 3.13856 0.00000 0.00002 -0.00114 -0.00111 3.13745 D25 -3.11007 -0.00003 -0.00659 -0.00102 -0.00762 -3.11769 D26 0.02804 -0.00002 -0.00504 -0.00054 -0.00559 0.02245 D27 -1.93815 -0.00007 0.00648 0.00495 0.01140 -1.92675 D28 0.19152 -0.00010 0.00764 0.00508 0.01271 0.20422 D29 2.21492 -0.00003 0.00786 0.00481 0.01266 2.22758 D30 1.17088 -0.00005 0.01182 0.00433 0.01612 1.18701 D31 -2.98264 -0.00008 0.01298 0.00446 0.01743 -2.96521 D32 -0.95924 -0.00001 0.01319 0.00418 0.01739 -0.94185 D33 0.00534 0.00000 -0.00010 0.00016 0.00006 0.00539 D34 -3.13954 -0.00001 0.00027 0.00008 0.00034 -3.13919 D35 -3.13279 -0.00001 -0.00166 -0.00031 -0.00197 -3.13475 D36 0.00553 -0.00002 -0.00128 -0.00040 -0.00168 0.00385 D37 -0.85020 0.00006 0.01007 0.00859 0.01868 -0.83152 D38 1.12809 0.00017 0.00853 0.00988 0.01842 1.14651 D39 1.26330 0.00001 0.01106 0.01000 0.02108 1.28438 D40 -3.04159 0.00012 0.00952 0.01130 0.02082 -3.02077 D41 -3.01891 0.00000 0.00990 0.00940 0.01932 -2.99959 D42 -1.04062 0.00011 0.00836 0.01070 0.01906 -1.02156 D43 -0.80338 -0.00004 -0.01143 -0.00569 -0.01719 -0.82057 D44 1.35199 0.00000 -0.01124 -0.00530 -0.01656 1.33543 D45 -2.91964 -0.00011 -0.01230 -0.00555 -0.01790 -2.93754 D46 1.06642 0.00002 0.00217 -0.00058 0.00159 1.06801 D47 -0.88554 0.00017 0.00273 -0.00016 0.00257 -0.88297 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.059414 0.001800 NO RMS Displacement 0.013805 0.001200 NO Predicted change in Energy=-9.507464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990073 0.029381 0.108763 2 6 0 -2.251483 -0.338649 0.572819 3 6 0 -3.339009 0.552194 0.487637 4 6 0 -3.142350 1.823629 -0.077259 5 6 0 -1.866064 2.184276 -0.544457 6 6 0 -0.794852 1.297657 -0.450867 7 1 0 -4.687711 0.298107 2.124472 8 1 0 -0.157795 -0.669075 0.179032 9 1 0 -2.398040 -1.327531 1.004200 10 6 0 -4.654088 0.108532 1.031544 11 6 0 -4.238784 2.839658 -0.253014 12 1 0 -1.711375 3.168245 -0.986605 13 1 0 0.188963 1.588697 -0.813824 14 1 0 -4.477749 2.969257 -1.331257 15 8 0 -5.455221 2.537108 0.427873 16 16 0 -6.073353 0.972064 0.282544 17 8 0 -6.134513 0.593659 -1.129893 18 1 0 -3.963130 3.823171 0.184202 19 1 0 -4.792153 -0.983028 0.903616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393539 0.000000 3 C 2.436059 1.408393 0.000000 4 C 2.808243 2.427281 1.405109 0.000000 5 C 2.416119 2.786038 2.428679 1.406146 0.000000 6 C 1.399936 2.418099 2.812338 2.434539 1.393682 7 H 4.219932 2.957752 2.136068 3.092407 4.317697 8 H 1.088790 2.155871 3.421529 3.897028 3.403414 9 H 2.150672 1.088786 2.164630 3.413701 3.874806 10 C 3.779258 2.486545 1.490671 2.540935 3.816487 11 C 4.310762 3.838359 2.567226 1.505115 2.478763 12 H 3.401849 3.875800 3.415598 2.163930 1.089779 13 H 2.161656 3.404881 3.900606 3.419849 2.156480 14 H 4.783348 4.418598 3.232229 2.160617 2.838336 15 O 5.131089 4.307542 2.902035 2.472566 3.735232 16 S 5.172870 4.050792 2.773984 3.073337 4.455858 17 O 5.321460 4.341237 3.230010 3.402043 4.592652 18 H 4.820539 4.516802 3.343784 2.177202 2.759457 19 H 4.014048 2.641904 2.154431 3.400190 4.548707 6 7 8 9 10 6 C 0.000000 7 H 4.773450 0.000000 8 H 2.161168 5.023975 0.000000 9 H 3.402799 3.023294 2.476523 0.000000 10 C 4.301774 1.109758 4.641993 2.674467 0.000000 11 C 3.778569 3.509053 5.399291 4.725927 3.046574 12 H 2.150844 5.174463 4.300854 4.964556 4.700460 13 H 1.088270 5.837907 2.490690 4.301416 5.389936 14 H 4.139211 4.372779 5.846404 5.314314 3.714522 15 O 4.901781 2.912154 6.197116 4.961243 2.627587 16 S 5.339146 2.401441 6.139860 4.395093 1.822362 17 O 5.428505 3.573720 6.247314 4.712382 2.664360 18 H 4.101161 4.088488 5.887348 5.445331 3.872203 19 H 4.797350 1.772768 4.701156 2.420863 1.107669 11 12 13 14 15 11 C 0.000000 12 H 2.652155 0.000000 13 H 4.635122 2.477117 0.000000 14 H 1.111984 2.794854 4.894066 0.000000 15 O 1.426485 4.051600 5.856458 2.058335 0.000000 16 S 2.672147 5.045870 6.387398 3.023093 1.688956 17 O 3.067118 5.119880 6.409083 2.903254 2.581679 18 H 1.111054 2.621091 4.819627 1.814006 1.984859 19 H 4.031989 5.504289 5.863010 4.551271 3.613495 16 17 18 19 16 S 0.000000 17 O 1.463526 0.000000 18 H 3.548454 4.107492 0.000000 19 H 2.418592 2.902245 4.929947 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 -2.950868 -0.860984 0.134343 2 6 0 -1.712991 -1.443286 -0.131244 3 6 0 -0.555832 -0.650505 -0.257940 4 6 0 -0.658600 0.742911 -0.109080 5 6 0 -1.912015 1.320233 0.160913 6 6 0 -3.052324 0.527736 0.279203 7 1 0 0.812293 -1.484461 -1.670576 8 1 0 -3.837725 -1.485101 0.231440 9 1 0 -1.639662 -2.524167 -0.239759 10 6 0 0.731276 -1.332717 -0.574230 11 6 0 0.515597 1.681352 -0.186307 12 1 0 -1.994172 2.400286 0.280724 13 1 0 -4.017469 0.986005 0.486126 14 1 0 0.733891 2.112096 0.815351 15 8 0 1.720508 1.099227 -0.680453 16 16 0 2.197489 -0.390106 -0.042528 17 8 0 2.185510 -0.328499 1.419651 18 1 0 0.338070 2.504734 -0.910853 19 1 0 0.771339 -2.341964 -0.119538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1376818 0.7402909 0.6189877 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 343.2705041199 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001942 -0.000922 -0.000181 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) = -0.779993394346E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.000053455 0.000003825 -0.000055928 2 6 0.000041235 -0.000007293 0.000038973 3 6 -0.000322488 0.000099633 0.000018833 4 6 0.000041975 -0.000198758 0.000286569 5 6 0.000048554 -0.000011265 0.000040653 6 6 0.000003030 -0.000059086 -0.000000696 7 1 -0.000060727 -0.000009416 -0.000017568 8 1 -0.000003296 0.000006811 0.000016903 9 1 0.000013483 -0.000000041 0.000018677 10 6 0.000407498 -0.000232349 -0.000021197 11 6 0.000215648 0.000268752 -0.000393611 12 1 -0.000005209 0.000007699 -0.000032693 13 1 -0.000005766 -0.000006519 -0.000021337 14 1 -0.000050162 0.000065564 -0.000066001 15 8 -0.000379177 -0.000393058 0.000221250 16 16 0.000056180 0.000589919 0.000072108 17 8 -0.000002027 -0.000218202 -0.000058153 18 1 0.000015300 0.000062503 0.000043187 19 1 0.000039404 0.000031281 -0.000089968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589919 RMS 0.000164250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382735 RMS 0.000081032 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= -1.19D-05 DEPred=-9.51D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 1.2220D+00 2.8568D-01 Trust test= 1.25D+00 RLast= 9.52D-02 DXMaxT set to 7.27D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00328 0.01352 0.01613 0.01765 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02137 Eigenvalues --- 0.02579 0.04396 0.05760 0.06156 0.06765 Eigenvalues --- 0.07129 0.10237 0.11005 0.12005 0.12273 Eigenvalues --- 0.14409 0.15998 0.16001 0.16004 0.16026 Eigenvalues --- 0.19534 0.21761 0.22002 0.22570 0.22839 Eigenvalues --- 0.24260 0.24646 0.32045 0.32323 0.32722 Eigenvalues --- 0.32965 0.33204 0.34339 0.34874 0.34933 Eigenvalues --- 0.34999 0.35045 0.37836 0.41573 0.41657 Eigenvalues --- 0.44533 0.45843 0.46393 0.47168 0.62946 Eigenvalues --- 0.91234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.29307150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55033 -0.69980 0.14236 0.06648 -0.05936 Iteration 1 RMS(Cart)= 0.01158792 RMS(Int)= 0.00008950 Iteration 2 RMS(Cart)= 0.00009753 RMS(Int)= 0.00004413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 -0.00006 -0.00007 0.00030 0.00024 2.63364 R2 2.64550 -0.00005 -0.00019 0.00024 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00005 2.05756 R4 2.66148 0.00003 -0.00019 0.00061 0.00041 2.66189 R5 2.05751 0.00001 -0.00005 0.00012 0.00007 2.05758 R6 2.65527 -0.00004 0.00011 0.00004 0.00010 2.65537 R7 2.81696 -0.00033 0.00059 -0.00026 0.00032 2.81729 R8 2.65723 0.00005 -0.00027 0.00039 0.00010 2.65733 R9 2.84426 0.00023 -0.00045 0.00044 -0.00002 2.84423 R10 2.63368 0.00001 -0.00012 0.00037 0.00026 2.63393 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05653 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09714 -0.00002 -0.00018 0.00004 -0.00014 2.09700 R14 3.44376 0.00012 -0.00034 0.00031 -0.00003 3.44374 R15 2.09319 -0.00003 0.00036 0.00013 0.00049 2.09368 R16 2.10135 0.00008 -0.00004 0.00015 0.00010 2.10145 R17 2.69567 0.00038 -0.00041 0.00048 0.00008 2.69574 R18 2.09959 0.00008 -0.00009 0.00006 -0.00003 2.09956 R19 3.19166 -0.00022 -0.00042 -0.00038 -0.00077 3.19089 R20 2.76566 0.00011 0.00042 0.00018 0.00060 2.76626 A1 2.09279 0.00000 0.00000 -0.00008 -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 2.10804 0.00001 0.00013 0.00017 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00019 -0.00030 2.08677 A6 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A7 2.08127 0.00002 -0.00021 -0.00014 -0.00033 2.08094 A8 2.06110 -0.00013 -0.00115 -0.00084 -0.00187 2.05923 A9 2.14061 0.00011 0.00137 0.00098 0.00221 2.14282 A10 2.08597 -0.00005 0.00008 -0.00001 0.00010 2.08607 A11 2.16014 0.00007 -0.00060 0.00015 -0.00060 2.15955 A12 2.03674 -0.00002 0.00055 -0.00017 0.00051 2.03724 A13 2.10849 0.00002 0.00006 0.00016 0.00019 2.10868 A14 2.08888 -0.00001 0.00000 -0.00011 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A16 2.08978 0.00000 -0.00006 -0.00010 -0.00015 2.08963 A17 2.09633 0.00000 0.00006 0.00007 0.00013 2.09645 A18 2.09707 0.00000 0.00000 0.00003 0.00002 2.09709 A19 1.91264 0.00004 -0.00048 0.00048 0.00003 1.91267 A20 1.97803 -0.00005 0.00269 0.00093 0.00347 1.98150 A21 1.94027 0.00000 -0.00122 -0.00080 -0.00197 1.93829 A22 1.87573 -0.00004 0.00024 -0.00040 -0.00013 1.87560 A23 1.85283 0.00002 -0.00048 0.00029 -0.00021 1.85262 A24 1.89908 0.00004 -0.00090 -0.00053 -0.00137 1.89771 A25 1.92672 0.00010 0.00009 0.00073 0.00086 1.92757 A26 2.00677 -0.00022 -0.00083 -0.00141 -0.00241 2.00436 A27 1.95075 0.00005 0.00055 0.00020 0.00080 1.95154 A28 1.88000 0.00003 0.00079 0.00074 0.00158 1.88158 A29 1.90892 -0.00003 -0.00066 0.00006 -0.00061 1.90831 A30 1.78389 0.00007 0.00004 -0.00035 -0.00025 1.78364 A31 2.05732 0.00000 -0.00117 -0.00048 -0.00176 2.05556 A32 1.68977 0.00010 0.00141 0.00127 0.00254 1.69231 A33 1.88250 -0.00017 -0.00062 -0.00098 -0.00162 1.88089 A34 1.91551 0.00011 -0.00100 0.00052 -0.00044 1.91506 D1 -0.00094 0.00002 -0.00032 0.00077 0.00044 -0.00050 D2 3.13821 0.00001 0.00016 0.00008 0.00024 3.13844 D3 -3.14003 0.00001 -0.00023 0.00066 0.00043 -3.13961 D4 -0.00088 0.00000 0.00025 -0.00003 0.00022 -0.00066 D5 -0.00356 0.00001 0.00070 0.00050 0.00120 -0.00236 D6 3.14103 0.00001 0.00049 0.00043 0.00092 -3.14124 D7 3.13553 0.00002 0.00061 0.00061 0.00121 3.13675 D8 -0.00307 0.00002 0.00040 0.00054 0.00094 -0.00213 D9 0.00361 -0.00003 -0.00087 -0.00135 -0.00221 0.00141 D10 -3.11684 -0.00003 -0.00114 -0.00143 -0.00256 -3.11940 D11 -3.13553 -0.00002 -0.00135 -0.00066 -0.00200 -3.13753 D12 0.02720 -0.00002 -0.00161 -0.00074 -0.00236 0.02484 D13 -0.00180 0.00001 0.00166 0.00067 0.00232 0.00053 D14 3.11122 -0.00004 0.00320 -0.00046 0.00273 3.11394 D15 3.11765 0.00001 0.00191 0.00073 0.00264 3.12029 D16 -0.05253 -0.00004 0.00345 -0.00039 0.00305 -0.04948 D17 1.46717 0.00002 -0.01489 -0.00668 -0.02156 1.44561 D18 -2.72101 -0.00004 -0.01315 -0.00623 -0.01941 -2.74042 D19 -0.57551 -0.00003 -0.01327 -0.00685 -0.02015 -0.59566 D20 -1.65251 0.00001 -0.01515 -0.00675 -0.02190 -1.67441 D21 0.44249 -0.00005 -0.01341 -0.00630 -0.01974 0.42275 D22 2.58799 -0.00004 -0.01353 -0.00693 -0.02048 2.56751 D23 -0.00269 0.00001 -0.00131 0.00059 -0.00072 -0.00341 D24 3.13745 -0.00003 -0.00026 -0.00083 -0.00109 3.13636 D25 -3.11769 0.00006 -0.00272 0.00163 -0.00108 -3.11877 D26 0.02245 0.00002 -0.00167 0.00021 -0.00145 0.02101 D27 -1.92675 0.00004 0.00890 0.00623 0.01515 -1.91159 D28 0.20422 0.00000 0.00940 0.00676 0.01615 0.22037 D29 2.22758 -0.00002 0.00929 0.00551 0.01478 2.24236 D30 1.18701 -0.00001 0.01038 0.00514 0.01554 1.20255 D31 -2.96521 -0.00005 0.01089 0.00566 0.01654 -2.94867 D32 -0.94185 -0.00007 0.01078 0.00441 0.01517 -0.92668 D33 0.00539 -0.00002 0.00011 -0.00117 -0.00106 0.00433 D34 -3.13919 -0.00003 0.00033 -0.00111 -0.00078 -3.13998 D35 -3.13475 0.00002 -0.00093 0.00024 -0.00069 -3.13544 D36 0.00385 0.00002 -0.00072 0.00031 -0.00041 0.00343 D37 -0.83152 0.00000 0.01070 0.00597 0.01669 -0.81483 D38 1.14651 0.00011 0.01002 0.00678 0.01679 1.16331 D39 1.28438 -0.00001 0.01195 0.00689 0.01883 1.30321 D40 -3.02077 0.00010 0.01127 0.00769 0.01893 -3.00184 D41 -2.99959 0.00001 0.01106 0.00675 0.01783 -2.98176 D42 -1.02156 0.00013 0.01038 0.00756 0.01794 -1.00362 D43 -0.82057 0.00003 -0.01045 -0.00588 -0.01630 -0.83687 D44 1.33543 0.00003 -0.01030 -0.00533 -0.01564 1.31979 D45 -2.93754 0.00004 -0.01071 -0.00514 -0.01582 -2.95336 D46 1.06801 0.00002 0.00068 0.00015 0.00074 1.06875 D47 -0.88297 0.00013 0.00101 0.00053 0.00153 -0.88144 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.049270 0.001800 NO RMS Displacement 0.011586 0.001200 NO Predicted change in Energy=-3.420339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987314 0.031802 0.114708 2 6 0 -2.249624 -0.336673 0.576333 3 6 0 -3.338557 0.552242 0.485586 4 6 0 -3.141399 1.823302 -0.080119 5 6 0 -1.864320 2.184365 -0.544983 6 6 0 -0.792274 1.298944 -0.447647 7 1 0 -4.683987 0.273580 2.121262 8 1 0 -0.154338 -0.665435 0.189048 9 1 0 -2.395741 -1.324651 1.010021 10 6 0 -4.654198 0.104193 1.024988 11 6 0 -4.238507 2.838152 -0.258361 12 1 0 -1.709663 3.167708 -0.988651 13 1 0 0.191905 1.590186 -0.809536 14 1 0 -4.487390 2.955872 -1.335780 15 8 0 -5.447419 2.542502 0.438847 16 16 0 -6.075906 0.981692 0.297189 17 8 0 -6.155975 0.607683 -1.115800 18 1 0 -3.959234 3.826727 0.164878 19 1 0 -4.794839 -0.984838 0.877544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393663 0.000000 3 C 2.436545 1.408609 0.000000 4 C 2.808471 2.427278 1.405164 0.000000 5 C 2.416166 2.785936 2.428842 1.406200 0.000000 6 C 1.399976 2.418190 2.812836 2.434834 1.393817 7 H 4.213087 2.947090 2.136182 3.102788 4.325562 8 H 1.088814 2.155992 3.421977 3.897281 3.403557 9 H 2.150631 1.088824 2.164870 3.413798 3.874744 10 C 3.778873 2.485484 1.490843 2.542667 3.817767 11 C 4.311036 3.838213 2.566856 1.505104 2.479184 12 H 3.401925 3.875747 3.415748 2.163962 1.089827 13 H 2.161792 3.405067 3.901132 3.420133 2.156640 14 H 4.785878 4.416403 3.227170 2.161271 2.846239 15 O 5.128471 4.305164 2.900106 2.470688 3.732932 16 S 5.179706 4.056654 2.777229 3.076036 4.460173 17 O 5.344234 4.360584 3.241196 3.411456 4.607609 18 H 4.820402 4.519508 3.348185 2.177749 2.754981 19 H 4.014065 2.643665 2.153370 3.396561 4.544818 6 7 8 9 10 6 C 0.000000 7 H 4.774526 0.000000 8 H 2.161279 5.013275 0.000000 9 H 3.402815 3.004209 2.476378 0.000000 10 C 4.302388 1.109684 4.641106 2.672536 0.000000 11 C 3.779089 3.526767 5.399605 4.725834 3.048658 12 H 2.150946 5.185956 4.301046 4.964543 4.702144 13 H 1.088299 5.839294 2.490960 4.301508 5.390581 14 H 4.145850 4.380009 5.849300 5.310429 3.705823 15 O 4.899253 2.925980 6.194350 4.959219 2.630231 16 S 5.345297 2.401272 6.147333 4.401246 1.822348 17 O 5.449179 3.571687 6.272408 4.732060 2.663045 18 H 4.098110 4.120383 5.887049 5.449355 3.883300 19 H 4.795030 1.772778 4.702159 2.426664 1.107929 11 12 13 14 15 11 C 0.000000 12 H 2.652731 0.000000 13 H 4.635705 2.477220 0.000000 14 H 1.112040 2.807337 4.902839 0.000000 15 O 1.426526 4.049624 5.853831 2.059570 0.000000 16 S 2.670415 5.049370 6.393791 3.014525 1.688547 17 O 3.063801 5.132211 6.430761 2.889042 2.581183 18 H 1.111037 2.612567 4.814930 1.813645 1.984688 19 H 4.026790 5.499512 5.860427 4.530179 3.613923 16 17 18 19 16 S 0.000000 17 O 1.463842 0.000000 18 H 3.548525 4.102201 0.000000 19 H 2.417681 2.891752 4.935310 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 -2.955164 -0.860052 0.131324 2 6 0 -1.716484 -1.443432 -0.128748 3 6 0 -0.557685 -0.651828 -0.250108 4 6 0 -0.660455 0.741946 -0.104104 5 6 0 -1.914581 1.320360 0.160475 6 6 0 -3.056066 0.528827 0.275432 7 1 0 0.806305 -1.512880 -1.650606 8 1 0 -3.842937 -1.483482 0.224658 9 1 0 -1.643882 -2.524437 -0.236885 10 6 0 0.729497 -1.338363 -0.557426 11 6 0 0.514823 1.679158 -0.179545 12 1 0 -1.996385 2.400626 0.279043 13 1 0 -4.021537 0.988025 0.478894 14 1 0 0.740986 2.100098 0.824593 15 8 0 1.713621 1.097282 -0.688738 16 16 0 2.199825 -0.388511 -0.050605 17 8 0 2.205282 -0.320188 1.411631 18 1 0 0.335039 2.510088 -0.894833 19 1 0 0.770678 -2.338314 -0.082126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1437201 0.7384883 0.6172994 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 343.1969244401 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001198 -0.000761 -0.000166 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) = -0.780044033166E-01 A.U. after 14 cycles NFock= 13 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 -0.000182244 0.000043518 -0.000027778 2 6 0.000113701 0.000083365 -0.000051282 3 6 -0.000215810 0.000088439 0.000006902 4 6 0.000070510 -0.000275433 0.000296406 5 6 0.000080784 -0.000098792 0.000033538 6 6 -0.000125345 -0.000026830 0.000026835 7 1 -0.000048191 0.000025614 -0.000003655 8 1 -0.000021031 0.000021453 0.000011957 9 1 0.000002860 0.000019725 -0.000002877 10 6 0.000422364 -0.000196403 -0.000031020 11 6 0.000219652 0.000280414 -0.000389174 12 1 -0.000007131 -0.000011053 -0.000002863 13 1 -0.000029241 -0.000010689 -0.000001367 14 1 -0.000037927 0.000013663 -0.000026016 15 8 -0.000347312 -0.000288518 0.000159749 16 16 0.000023917 0.000382561 -0.000017635 17 8 0.000011087 -0.000127918 0.000045873 18 1 0.000045388 0.000045335 0.000050535 19 1 0.000023968 0.000031547 -0.000078130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422364 RMS 0.000146886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340382 RMS 0.000078610 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= -5.06D-06 DEPred=-3.42D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 1.2220D+00 2.4705D-01 Trust test= 1.48D+00 RLast= 8.23D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00255 0.01452 0.01612 0.01734 Eigenvalues --- 0.01974 0.02078 0.02119 0.02121 0.02136 Eigenvalues --- 0.02520 0.04363 0.05487 0.05983 0.06775 Eigenvalues --- 0.07163 0.10271 0.10970 0.11882 0.12133 Eigenvalues --- 0.14062 0.15991 0.16001 0.16003 0.16024 Eigenvalues --- 0.19539 0.21658 0.22001 0.22526 0.22874 Eigenvalues --- 0.24369 0.24678 0.31759 0.32274 0.32811 Eigenvalues --- 0.32908 0.33212 0.34340 0.34871 0.34932 Eigenvalues --- 0.35001 0.35038 0.37779 0.40370 0.41575 Eigenvalues --- 0.43990 0.45237 0.45857 0.46558 0.66720 Eigenvalues --- 0.91608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10835291D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09194 -0.74403 -1.00765 0.49383 0.16591 Iteration 1 RMS(Cart)= 0.00873671 RMS(Int)= 0.00005056 Iteration 2 RMS(Cart)= 0.00005790 RMS(Int)= 0.00001661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00023 -0.00027 -0.00012 -0.00040 2.63324 R2 2.64557 -0.00015 -0.00034 0.00009 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66189 -0.00010 -0.00006 0.00034 0.00029 2.66218 R5 2.05758 -0.00002 -0.00002 0.00004 0.00001 2.05759 R6 2.65537 -0.00015 -0.00033 -0.00005 -0.00037 2.65501 R7 2.81729 -0.00034 -0.00071 0.00009 -0.00062 2.81667 R8 2.65733 -0.00006 -0.00012 0.00011 0.00000 2.65733 R9 2.84423 0.00016 0.00014 0.00000 0.00015 2.84438 R10 2.63393 -0.00017 -0.00015 -0.00016 -0.00031 2.63362 R11 2.05948 -0.00001 0.00009 -0.00005 0.00005 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09700 0.00000 -0.00002 -0.00011 -0.00013 2.09687 R14 3.44374 0.00010 0.00009 0.00070 0.00079 3.44452 R15 2.09368 -0.00002 0.00036 0.00004 0.00040 2.09408 R16 2.10145 0.00004 0.00009 -0.00018 -0.00009 2.10136 R17 2.69574 0.00034 0.00077 0.00023 0.00101 2.69675 R18 2.09956 0.00007 0.00023 -0.00009 0.00015 2.09970 R19 3.19089 -0.00015 -0.00094 -0.00076 -0.00170 3.18919 R20 2.76626 -0.00001 0.00049 -0.00014 0.00035 2.76661 A1 2.09272 0.00002 -0.00006 0.00002 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09551 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00031 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00007 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00008 -0.00006 2.08803 A7 2.08094 0.00000 -0.00027 -0.00013 -0.00040 2.08054 A8 2.05923 -0.00010 -0.00209 0.00016 -0.00197 2.05726 A9 2.14282 0.00010 0.00239 -0.00004 0.00240 2.14522 A10 2.08607 -0.00003 -0.00004 0.00009 0.00004 2.08611 A11 2.15955 0.00011 -0.00001 0.00033 0.00038 2.15993 A12 2.03724 -0.00008 0.00000 -0.00041 -0.00044 2.03680 A13 2.10868 0.00000 0.00025 -0.00002 0.00024 2.10892 A14 2.08879 0.00000 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08571 0.00000 -0.00020 0.00011 -0.00010 2.08561 A16 2.08963 0.00000 -0.00020 0.00004 -0.00016 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 1.91267 0.00003 0.00088 0.00005 0.00094 1.91361 A20 1.98150 -0.00005 0.00249 -0.00022 0.00232 1.98382 A21 1.93829 0.00000 -0.00197 0.00017 -0.00181 1.93648 A22 1.87560 -0.00003 -0.00051 0.00001 -0.00052 1.87508 A23 1.85262 0.00003 0.00026 0.00024 0.00051 1.85312 A24 1.89771 0.00002 -0.00127 -0.00023 -0.00151 1.89620 A25 1.92757 0.00007 0.00144 -0.00009 0.00133 1.92890 A26 2.00436 -0.00020 -0.00243 0.00020 -0.00216 2.00220 A27 1.95154 0.00002 0.00042 -0.00029 0.00012 1.95167 A28 1.88158 0.00003 0.00069 -0.00011 0.00057 1.88215 A29 1.90831 0.00000 -0.00021 0.00036 0.00015 1.90847 A30 1.78364 0.00008 0.00003 -0.00005 -0.00006 1.78359 A31 2.05556 -0.00002 -0.00022 0.00080 0.00066 2.05622 A32 1.69231 0.00008 0.00314 0.00044 0.00361 1.69592 A33 1.88089 -0.00014 -0.00200 -0.00061 -0.00261 1.87828 A34 1.91506 0.00007 0.00064 0.00055 0.00119 1.91626 D1 -0.00050 0.00001 0.00052 0.00009 0.00061 0.00011 D2 3.13844 0.00000 0.00016 0.00013 0.00028 3.13872 D3 -3.13961 0.00000 0.00009 0.00018 0.00027 -3.13934 D4 -0.00066 -0.00001 -0.00027 0.00021 -0.00006 -0.00073 D5 -0.00236 0.00000 0.00106 -0.00020 0.00086 -0.00150 D6 -3.14124 0.00000 0.00084 0.00005 0.00090 -3.14034 D7 3.13675 0.00001 0.00149 -0.00029 0.00121 3.13795 D8 -0.00213 0.00001 0.00127 -0.00003 0.00124 -0.00089 D9 0.00141 -0.00001 -0.00225 0.00026 -0.00199 -0.00058 D10 -3.11940 -0.00002 -0.00375 0.00026 -0.00349 -3.12289 D11 -3.13753 0.00000 -0.00188 0.00023 -0.00166 -3.13919 D12 0.02484 -0.00001 -0.00338 0.00022 -0.00316 0.02168 D13 0.00053 0.00000 0.00238 -0.00050 0.00189 0.00242 D14 3.11394 -0.00005 0.00095 0.00005 0.00101 3.11495 D15 3.12029 0.00001 0.00389 -0.00049 0.00341 3.12370 D16 -0.04948 -0.00004 0.00246 0.00006 0.00253 -0.04695 D17 1.44561 0.00003 -0.01670 0.00053 -0.01618 1.42943 D18 -2.74042 -0.00002 -0.01506 0.00043 -0.01462 -2.75504 D19 -0.59566 -0.00003 -0.01640 0.00010 -0.01630 -0.61196 D20 -1.67441 0.00002 -0.01821 0.00052 -0.01771 -1.69212 D21 0.42275 -0.00003 -0.01658 0.00043 -0.01615 0.40660 D22 2.56751 -0.00003 -0.01792 0.00010 -0.01782 2.54968 D23 -0.00341 0.00001 -0.00083 0.00039 -0.00044 -0.00385 D24 3.13636 -0.00002 -0.00141 0.00050 -0.00092 3.13544 D25 -3.11877 0.00005 0.00048 -0.00013 0.00036 -3.11841 D26 0.02101 0.00003 -0.00010 -0.00003 -0.00012 0.02089 D27 -1.91159 0.00006 0.01127 -0.00160 0.00968 -1.90192 D28 0.22037 0.00000 0.01153 -0.00166 0.00989 0.23026 D29 2.24236 -0.00001 0.01024 -0.00180 0.00846 2.25082 D30 1.20255 0.00001 0.00988 -0.00105 0.00883 1.21138 D31 -2.94867 -0.00004 0.01014 -0.00112 0.00904 -2.93963 D32 -0.92668 -0.00005 0.00885 -0.00125 0.00761 -0.91907 D33 0.00433 -0.00001 -0.00091 -0.00004 -0.00094 0.00339 D34 -3.13998 -0.00001 -0.00069 -0.00030 -0.00098 -3.14096 D35 -3.13544 0.00002 -0.00033 -0.00014 -0.00047 -3.13591 D36 0.00343 0.00001 -0.00011 -0.00040 -0.00051 0.00293 D37 -0.81483 0.00000 0.01538 0.00017 0.01553 -0.79930 D38 1.16331 0.00007 0.01680 0.00077 0.01757 1.18087 D39 1.30321 -0.00001 0.01774 0.00010 0.01783 1.32104 D40 -3.00184 0.00006 0.01915 0.00071 0.01986 -2.98198 D41 -2.98176 0.00001 0.01714 0.00028 0.01740 -2.96436 D42 -1.00362 0.00009 0.01855 0.00088 0.01943 -0.98419 D43 -0.83687 0.00005 -0.00997 0.00227 -0.00770 -0.84457 D44 1.31979 0.00002 -0.00925 0.00220 -0.00703 1.31276 D45 -2.95336 0.00007 -0.00920 0.00254 -0.00666 -2.96002 D46 1.06875 -0.00001 -0.00234 -0.00147 -0.00378 1.06497 D47 -0.88144 0.00009 -0.00167 -0.00115 -0.00282 -0.88426 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.041249 0.001800 NO RMS Displacement 0.008738 0.001200 NO Predicted change in Energy=-1.816099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985792 0.033677 0.119002 2 6 0 -2.248348 -0.334536 0.579527 3 6 0 -3.338212 0.553087 0.485010 4 6 0 -3.140532 1.823555 -0.081357 5 6 0 -1.862974 2.184405 -0.545064 6 6 0 -0.790753 1.299698 -0.445541 7 1 0 -4.681861 0.253388 2.118892 8 1 0 -0.152504 -0.662845 0.196208 9 1 0 -2.394173 -1.321702 1.015177 10 6 0 -4.653743 0.100749 1.020185 11 6 0 -4.237403 2.838201 -0.262850 12 1 0 -1.708265 3.167163 -0.990070 13 1 0 0.193469 1.590658 -0.807452 14 1 0 -4.491977 2.948564 -1.339670 15 8 0 -5.442592 2.546922 0.443672 16 16 0 -6.077543 0.989106 0.308789 17 8 0 -6.173797 0.613490 -1.102957 18 1 0 -3.955784 3.829619 0.152309 19 1 0 -4.795997 -0.985847 0.855715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.436725 1.408763 0.000000 4 C 2.808329 2.426956 1.404969 0.000000 5 C 2.415795 2.785369 2.428699 1.406197 0.000000 6 C 1.399843 2.417865 2.812989 2.434855 1.393653 7 H 4.208177 2.938925 2.136534 3.111625 4.332622 8 H 1.088794 2.155756 3.422080 3.897119 3.403238 9 H 2.150283 1.088831 2.164976 3.413514 3.874185 10 C 3.777630 2.483863 1.490517 2.543867 3.818378 11 C 4.310932 3.838254 2.567018 1.505181 2.478912 12 H 3.401580 3.875205 3.415550 2.163892 1.089852 13 H 2.161751 3.404784 3.901254 3.420090 2.156465 14 H 4.787235 4.415420 3.224739 2.162267 2.850787 15 O 5.126878 4.304005 2.899225 2.469494 3.731311 16 S 5.184090 4.060549 2.779406 3.078076 4.463227 17 O 5.361414 4.374775 3.250512 3.421786 4.621927 18 H 4.819869 4.520845 3.350783 2.177965 2.751892 19 H 4.012460 2.644050 2.151947 3.392846 4.540407 6 7 8 9 10 6 C 0.000000 7 H 4.776170 0.000000 8 H 2.161199 5.005124 0.000000 9 H 3.402410 2.988747 2.475860 0.000000 10 C 4.302153 1.109615 4.639306 2.670028 0.000000 11 C 3.778857 3.542809 5.399486 4.726059 3.051746 12 H 2.150759 5.195960 4.300768 4.964010 4.703175 13 H 1.088269 5.841286 2.491045 4.301129 5.390320 14 H 4.149371 4.388813 5.850831 5.308602 3.702044 15 O 4.897538 2.940302 6.192647 4.958400 2.634087 16 S 5.349358 2.401183 6.152049 4.405228 1.822764 17 O 5.466282 3.568733 6.290694 4.745209 2.661052 18 H 4.095772 4.145367 5.886349 5.451539 3.891635 19 H 4.791551 1.773230 4.701203 2.430429 1.108141 11 12 13 14 15 11 C 0.000000 12 H 2.652094 0.000000 13 H 4.635254 2.476956 0.000000 14 H 1.111993 2.814081 4.907195 0.000000 15 O 1.427059 4.047902 5.851918 2.060411 0.000000 16 S 2.670587 5.051886 6.397926 3.011796 1.687645 17 O 3.066715 5.145382 6.448585 2.887408 2.581644 18 H 1.111115 2.606764 4.811485 1.813769 1.985146 19 H 4.023251 5.494406 5.856558 4.515721 3.615013 16 17 18 19 16 S 0.000000 17 O 1.464029 0.000000 18 H 3.548924 4.103506 0.000000 19 H 2.417008 2.879689 4.938567 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 -2.957650 -0.860213 0.129129 2 6 0 -1.718538 -1.443454 -0.128054 3 6 0 -0.558909 -0.652216 -0.245581 4 6 0 -0.662343 0.741456 -0.100949 5 6 0 -1.917130 1.319785 0.160654 6 6 0 -3.058786 0.528487 0.273514 7 1 0 0.802570 -1.534683 -1.635692 8 1 0 -3.845684 -1.483645 0.219677 9 1 0 -1.646045 -2.524427 -0.236657 10 6 0 0.727896 -1.342023 -0.545485 11 6 0 0.512680 1.679330 -0.173645 12 1 0 -1.999137 2.400084 0.278999 13 1 0 -4.024479 0.987761 0.475587 14 1 0 0.743057 2.094162 0.832023 15 8 0 1.708843 1.098238 -0.691357 16 16 0 2.201357 -0.386328 -0.057606 17 8 0 2.221599 -0.318936 1.404731 18 1 0 0.331195 2.514546 -0.883613 19 1 0 0.769941 -2.333879 -0.053111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475567 0.7371935 0.6159131 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 343.1299804304 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000328 -0.000606 -0.000227 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079524430E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 -0.000072399 -0.000058535 0.000048144 2 6 0.000089473 0.000007625 -0.000025963 3 6 -0.000052895 0.000054778 -0.000034891 4 6 -0.000063916 -0.000150131 0.000117457 5 6 0.000090106 0.000014730 -0.000026787 6 6 -0.000031812 0.000074858 -0.000035354 7 1 0.000005115 0.000016206 -0.000012513 8 1 0.000004084 0.000003477 -0.000005651 9 1 -0.000017543 0.000002666 -0.000005443 10 6 0.000094784 -0.000024725 0.000035690 11 6 -0.000006129 0.000076379 -0.000095160 12 1 -0.000004983 0.000001438 0.000009321 13 1 0.000001968 -0.000006398 0.000008069 14 1 -0.000000191 -0.000031940 0.000022585 15 8 -0.000054345 -0.000109185 0.000011506 16 16 0.000017739 0.000124202 -0.000084684 17 8 0.000013090 -0.000000263 0.000077880 18 1 0.000004948 -0.000009398 0.000017924 19 1 -0.000017094 0.000014217 -0.000022129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150131 RMS 0.000052658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115126 RMS 0.000024023 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= -3.55D-06 DEPred=-1.82D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.2220D+00 1.9784D-01 Trust test= 1.95D+00 RLast= 6.59D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00304 0.01385 0.01612 0.01715 Eigenvalues --- 0.01971 0.02081 0.02117 0.02122 0.02130 Eigenvalues --- 0.02468 0.04302 0.05218 0.05973 0.06740 Eigenvalues --- 0.07128 0.10220 0.10957 0.11664 0.12049 Eigenvalues --- 0.13702 0.16001 0.16002 0.16013 0.16025 Eigenvalues --- 0.19560 0.21338 0.22002 0.22533 0.22777 Eigenvalues --- 0.23962 0.24716 0.31246 0.32276 0.32765 Eigenvalues --- 0.32817 0.33217 0.34339 0.34868 0.34931 Eigenvalues --- 0.34998 0.35039 0.37242 0.38381 0.41688 Eigenvalues --- 0.43104 0.45350 0.45876 0.46731 0.60164 Eigenvalues --- 0.91830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.03967191D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07466 0.07776 -0.26590 0.15041 -0.03693 Iteration 1 RMS(Cart)= 0.00248055 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00002 -0.00018 -0.00016 2.63309 R2 2.64532 0.00005 0.00003 0.00008 0.00012 2.64544 R3 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R4 2.66218 0.00001 0.00012 -0.00001 0.00011 2.66229 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65501 -0.00009 -0.00004 -0.00020 -0.00025 2.65476 R7 2.81667 -0.00006 -0.00009 -0.00003 -0.00011 2.81655 R8 2.65733 0.00006 0.00007 0.00008 0.00015 2.65748 R9 2.84438 0.00003 0.00010 0.00000 0.00010 2.84448 R10 2.63362 -0.00005 0.00004 -0.00016 -0.00013 2.63350 R11 2.05952 0.00000 0.00002 -0.00003 -0.00001 2.05952 R12 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 2.09687 -0.00001 0.00001 -0.00005 -0.00003 2.09684 R14 3.44452 0.00003 0.00010 0.00009 0.00019 3.44471 R15 2.09408 -0.00001 0.00004 0.00001 0.00006 2.09414 R16 2.10136 -0.00002 0.00002 -0.00011 -0.00009 2.10127 R17 2.69675 0.00001 0.00014 -0.00003 0.00010 2.69685 R18 2.09970 0.00000 0.00002 -0.00003 -0.00001 2.09969 R19 3.18919 -0.00012 -0.00010 -0.00016 -0.00026 3.18893 R20 2.76661 -0.00008 0.00005 -0.00003 0.00001 2.76662 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09551 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 2.08054 0.00000 -0.00005 -0.00004 -0.00009 2.08045 A8 2.05726 0.00001 -0.00023 -0.00003 -0.00026 2.05700 A9 2.14522 -0.00001 0.00028 0.00007 0.00035 2.14556 A10 2.08611 0.00002 0.00001 0.00010 0.00011 2.08622 A11 2.15993 0.00003 0.00004 -0.00002 0.00001 2.15995 A12 2.03680 -0.00005 -0.00006 -0.00009 -0.00014 2.03666 A13 2.10892 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08561 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09659 A18 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A19 1.91361 0.00000 0.00012 -0.00017 -0.00004 1.91357 A20 1.98382 0.00000 0.00027 0.00027 0.00054 1.98436 A21 1.93648 0.00001 -0.00022 0.00001 -0.00022 1.93626 A22 1.87508 0.00000 -0.00011 0.00003 -0.00008 1.87500 A23 1.85312 0.00001 0.00009 0.00015 0.00025 1.85337 A24 1.89620 -0.00002 -0.00016 -0.00030 -0.00046 1.89574 A25 1.92890 -0.00001 0.00018 -0.00019 -0.00001 1.92890 A26 2.00220 -0.00002 -0.00045 -0.00031 -0.00077 2.00143 A27 1.95167 0.00000 0.00007 0.00011 0.00018 1.95185 A28 1.88215 0.00001 0.00022 0.00014 0.00036 1.88251 A29 1.90847 0.00002 0.00005 0.00024 0.00029 1.90875 A30 1.78359 0.00000 -0.00007 0.00005 -0.00001 1.78357 A31 2.05622 -0.00001 -0.00019 -0.00044 -0.00064 2.05557 A32 1.69592 0.00002 0.00036 0.00016 0.00051 1.69643 A33 1.87828 -0.00003 -0.00030 -0.00018 -0.00049 1.87779 A34 1.91626 0.00002 0.00012 -0.00018 -0.00006 1.91620 D1 0.00011 0.00000 0.00019 -0.00006 0.00013 0.00024 D2 3.13872 0.00000 0.00004 0.00006 0.00010 3.13882 D3 -3.13934 0.00000 0.00014 -0.00006 0.00009 -3.13925 D4 -0.00073 0.00000 0.00000 0.00006 0.00006 -0.00067 D5 -0.00150 0.00000 0.00009 -0.00016 -0.00007 -0.00156 D6 -3.14034 0.00000 0.00009 -0.00023 -0.00014 -3.14048 D7 3.13795 0.00000 0.00014 -0.00016 -0.00003 3.13793 D8 -0.00089 0.00000 0.00013 -0.00023 -0.00010 -0.00098 D9 -0.00058 0.00001 -0.00029 0.00027 -0.00003 -0.00061 D10 -3.12289 0.00001 -0.00035 0.00054 0.00019 -3.12270 D11 -3.13919 0.00001 -0.00015 0.00015 0.00000 -3.13919 D12 0.02168 0.00001 -0.00021 0.00042 0.00021 0.02190 D13 0.00242 -0.00001 0.00013 -0.00026 -0.00014 0.00228 D14 3.11495 -0.00002 -0.00024 -0.00061 -0.00085 3.11410 D15 3.12370 -0.00001 0.00018 -0.00055 -0.00036 3.12334 D16 -0.04695 -0.00002 -0.00018 -0.00089 -0.00108 -0.04802 D17 1.42943 0.00000 -0.00202 -0.00158 -0.00360 1.42583 D18 -2.75504 0.00000 -0.00190 -0.00147 -0.00337 -2.75841 D19 -0.61196 -0.00002 -0.00208 -0.00166 -0.00375 -0.61570 D20 -1.69212 0.00001 -0.00208 -0.00130 -0.00337 -1.69549 D21 0.40660 0.00000 -0.00196 -0.00119 -0.00315 0.40345 D22 2.54968 -0.00002 -0.00214 -0.00138 -0.00352 2.54616 D23 -0.00385 0.00000 0.00015 0.00005 0.00020 -0.00366 D24 3.13544 0.00000 -0.00014 0.00041 0.00027 3.13571 D25 -3.11841 0.00001 0.00049 0.00037 0.00086 -3.11755 D26 0.02089 0.00001 0.00020 0.00073 0.00094 0.02183 D27 -1.90192 0.00002 0.00211 0.00291 0.00502 -1.89689 D28 0.23026 0.00001 0.00221 0.00272 0.00493 0.23520 D29 2.25082 0.00000 0.00188 0.00266 0.00453 2.25536 D30 1.21138 0.00001 0.00176 0.00257 0.00433 1.21571 D31 -2.93963 0.00000 0.00186 0.00239 0.00424 -2.93539 D32 -0.91907 -0.00001 0.00152 0.00233 0.00384 -0.91523 D33 0.00339 0.00000 -0.00026 0.00016 -0.00010 0.00329 D34 -3.14096 0.00000 -0.00025 0.00023 -0.00002 -3.14098 D35 -3.13591 0.00000 0.00003 -0.00020 -0.00017 -3.13608 D36 0.00293 0.00000 0.00003 -0.00013 -0.00010 0.00283 D37 -0.79930 -0.00001 0.00186 0.00127 0.00313 -0.79617 D38 1.18087 0.00001 0.00205 0.00109 0.00314 1.18401 D39 1.32104 -0.00002 0.00211 0.00125 0.00336 1.32440 D40 -2.98198 0.00000 0.00230 0.00107 0.00337 -2.97861 D41 -2.96436 -0.00001 0.00208 0.00130 0.00338 -2.96098 D42 -0.98419 0.00001 0.00227 0.00112 0.00339 -0.98080 D43 -0.84457 0.00001 -0.00192 -0.00228 -0.00420 -0.84877 D44 1.31276 -0.00001 -0.00183 -0.00263 -0.00446 1.30830 D45 -2.96002 0.00001 -0.00172 -0.00228 -0.00400 -2.96402 D46 1.06497 -0.00001 0.00007 0.00035 0.00042 1.06539 D47 -0.88426 0.00001 0.00021 0.00053 0.00075 -0.88351 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010341 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-1.883212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985427 0.034007 0.119752 2 6 0 -2.248100 -0.334436 0.579518 3 6 0 -3.338142 0.553013 0.484527 4 6 0 -3.140311 1.823456 -0.081519 5 6 0 -1.862474 2.184741 -0.544364 6 6 0 -0.790215 1.300230 -0.444435 7 1 0 -4.680679 0.249260 2.118445 8 1 0 -0.152062 -0.662392 0.197247 9 1 0 -2.394088 -1.321668 1.014966 10 6 0 -4.653594 0.100115 1.019250 11 6 0 -4.237434 2.837638 -0.264503 12 1 0 -1.707719 3.167699 -0.988904 13 1 0 0.194203 1.591383 -0.805638 14 1 0 -4.494163 2.944089 -1.341153 15 8 0 -5.440857 2.548151 0.445866 16 16 0 -6.077888 0.991240 0.312063 17 8 0 -6.177860 0.616198 -1.099584 18 1 0 -3.955198 3.830465 0.146837 19 1 0 -4.796775 -0.985835 0.851156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393369 0.000000 3 C 2.436738 1.408822 0.000000 4 C 2.808231 2.426831 1.404838 0.000000 5 C 2.415765 2.785331 2.428734 1.406278 0.000000 6 C 1.399906 2.417859 2.813047 2.434835 1.393587 7 H 4.206660 2.937080 2.136436 3.112984 4.333465 8 H 1.088795 2.155704 3.422111 3.897022 3.403184 9 H 2.150253 1.088832 2.164955 3.413346 3.874149 10 C 3.777422 2.483667 1.490457 2.543939 3.818495 11 C 4.310864 3.838213 2.566960 1.505233 2.478917 12 H 3.401595 3.875166 3.415532 2.163944 1.089849 13 H 2.161781 3.404744 3.901307 3.420115 2.156445 14 H 4.786862 4.413899 3.222847 2.162271 2.852590 15 O 5.126219 4.303588 2.898876 2.468974 3.730609 16 S 5.185213 4.061555 2.779927 3.078449 4.464036 17 O 5.365359 4.377911 3.252292 3.423541 4.625056 18 H 4.820100 4.521924 3.352087 2.178135 2.750574 19 H 4.012654 2.644589 2.151762 3.392030 4.539840 6 7 8 9 10 6 C 0.000000 7 H 4.775835 0.000000 8 H 2.161222 5.003047 0.000000 9 H 3.402442 2.985629 2.475881 0.000000 10 C 4.302133 1.109598 4.639062 2.669617 0.000000 11 C 3.778798 3.546069 5.399415 4.725970 3.052088 12 H 2.150744 5.197248 4.300770 4.963971 4.703290 13 H 1.088263 5.840893 2.491020 4.301130 5.390291 14 H 4.150374 4.389273 5.850404 5.306439 3.699339 15 O 4.896776 2.942837 6.191991 4.958042 2.634660 16 S 5.350443 2.401197 6.153299 4.406132 1.822863 17 O 5.470268 3.568180 6.294982 4.748008 2.660674 18 H 4.094973 4.151938 5.886607 5.452998 3.894146 19 H 4.791364 1.773403 4.701656 2.431568 1.108171 11 12 13 14 15 11 C 0.000000 12 H 2.652009 0.000000 13 H 4.635233 2.477027 0.000000 14 H 1.111943 2.817508 4.908906 0.000000 15 O 1.427114 4.047063 5.851117 2.060688 0.000000 16 S 2.669996 5.052510 6.399105 3.009140 1.687507 17 O 3.065519 5.148258 6.452950 2.883100 2.581478 18 H 1.111109 2.603906 4.810220 1.813908 1.985178 19 H 4.022002 5.493626 5.856353 4.510221 3.614990 16 17 18 19 16 S 0.000000 17 O 1.464035 0.000000 18 H 3.548846 4.101865 0.000000 19 H 2.416754 2.877376 4.939743 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 -2.958299 -0.860109 0.128773 2 6 0 -1.719092 -1.443548 -0.127047 3 6 0 -0.559203 -0.652492 -0.243956 4 6 0 -0.662688 0.741124 -0.100103 5 6 0 -1.917712 1.319828 0.159964 6 6 0 -3.059488 0.528741 0.272278 7 1 0 0.801157 -1.539309 -1.632243 8 1 0 -3.846479 -1.483393 0.218931 9 1 0 -1.646520 -2.524575 -0.235063 10 6 0 0.727486 -1.342908 -0.542653 11 6 0 0.512613 1.678858 -0.171164 12 1 0 -1.999666 2.400224 0.277436 13 1 0 -4.025354 0.988155 0.473167 14 1 0 0.744532 2.090063 0.835585 15 8 0 1.707394 1.098142 -0.692625 16 16 0 2.201753 -0.385895 -0.059439 17 8 0 2.225308 -0.317801 1.402822 18 1 0 0.330818 2.516417 -0.878277 19 1 0 0.770152 -2.332958 -0.046645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489457 0.7369120 0.6156156 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 343.1234923132 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000145 -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) = -0.780081828004E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036106 -0.000041643 0.000031790 2 6 0.000068208 -0.000011984 -0.000010109 3 6 -0.000021948 0.000032938 -0.000013228 4 6 -0.000034317 -0.000048282 0.000015956 5 6 0.000059447 0.000008514 -0.000008825 6 6 -0.000019086 0.000054215 -0.000021633 7 1 0.000005312 0.000006380 -0.000007512 8 1 0.000005699 0.000003056 -0.000005948 9 1 -0.000011660 -0.000001816 -0.000004179 10 6 0.000018178 -0.000014981 0.000026009 11 6 0.000006257 0.000039947 -0.000006384 12 1 -0.000006164 -0.000001724 0.000004699 13 1 0.000003617 -0.000006438 0.000005959 14 1 -0.000000625 -0.000014497 0.000008532 15 8 -0.000033393 -0.000056945 -0.000020715 16 16 0.000002702 0.000052789 -0.000027691 17 8 0.000004032 0.000009804 0.000036825 18 1 -0.000000089 -0.000014926 0.000001769 19 1 -0.000010062 0.000005592 -0.000005316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068208 RMS 0.000025066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059342 RMS 0.000011889 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= -2.30D-07 DEPred=-1.88D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.79D-02 DXMaxT set to 7.27D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00281 0.01136 0.01611 0.01782 Eigenvalues --- 0.01983 0.02079 0.02118 0.02122 0.02133 Eigenvalues --- 0.02478 0.04341 0.05187 0.05999 0.06574 Eigenvalues --- 0.07001 0.10126 0.10950 0.11464 0.12012 Eigenvalues --- 0.12733 0.15898 0.16001 0.16003 0.16037 Eigenvalues --- 0.19642 0.21318 0.22000 0.22186 0.22669 Eigenvalues --- 0.23298 0.24601 0.29344 0.32240 0.32675 Eigenvalues --- 0.32833 0.33219 0.34157 0.34872 0.34931 Eigenvalues --- 0.34998 0.35046 0.37163 0.38248 0.41591 Eigenvalues --- 0.43043 0.43890 0.45850 0.46264 0.60074 Eigenvalues --- 0.90843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.02231320D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33321 -0.27274 -0.17885 0.13056 -0.01218 Iteration 1 RMS(Cart)= 0.00037930 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00010 -0.00002 -0.00012 2.63296 R2 2.64544 0.00004 0.00001 0.00011 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.66229 0.00004 0.00001 0.00012 0.00013 2.66241 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 -0.00011 -0.00001 -0.00012 2.65464 R7 2.81655 0.00001 -0.00009 0.00002 -0.00008 2.81648 R8 2.65748 0.00004 0.00003 0.00012 0.00015 2.65763 R9 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R10 2.63350 -0.00002 -0.00009 -0.00001 -0.00010 2.63340 R11 2.05952 0.00000 -0.00001 0.00000 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R14 3.44471 0.00002 0.00011 0.00009 0.00020 3.44492 R15 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R16 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R17 2.69685 0.00000 0.00007 0.00002 0.00009 2.69694 R18 2.09969 -0.00001 0.00001 -0.00005 -0.00004 2.09965 R19 3.18893 -0.00006 -0.00012 -0.00024 -0.00037 3.18856 R20 2.76662 -0.00004 -0.00003 -0.00003 -0.00007 2.76656 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 -0.00002 -0.00006 -0.00008 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 -0.00007 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05700 0.00001 -0.00001 0.00002 0.00001 2.05701 A9 2.14556 -0.00001 0.00003 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00003 0.00001 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00003 0.00012 2.16007 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 2.08943 A17 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A19 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91356 A20 1.98436 0.00000 -0.00003 0.00001 -0.00001 1.98435 A21 1.93626 0.00001 0.00003 0.00004 0.00006 1.93633 A22 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A23 1.85337 0.00000 0.00012 0.00004 0.00017 1.85354 A24 1.89574 -0.00001 -0.00010 -0.00010 -0.00021 1.89553 A25 1.92890 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A26 2.00143 0.00000 -0.00012 0.00014 0.00003 2.00145 A27 1.95185 0.00000 -0.00001 -0.00003 -0.00005 1.95180 A28 1.88251 0.00000 -0.00001 -0.00011 -0.00012 1.88239 A29 1.90875 0.00001 0.00016 0.00007 0.00023 1.90898 A30 1.78357 0.00000 0.00002 -0.00005 -0.00003 1.78354 A31 2.05557 0.00001 0.00002 0.00028 0.00030 2.05588 A32 1.69643 0.00000 0.00011 0.00014 0.00027 1.69670 A33 1.87779 -0.00001 -0.00015 -0.00005 -0.00019 1.87760 A34 1.91620 0.00000 0.00010 0.00007 0.00016 1.91636 D1 0.00024 0.00000 0.00002 0.00003 0.00005 0.00029 D2 3.13882 0.00000 0.00003 -0.00004 -0.00002 3.13880 D3 -3.13925 0.00000 -0.00001 0.00006 0.00005 -3.13920 D4 -0.00067 0.00000 0.00000 -0.00002 -0.00002 -0.00069 D5 -0.00156 0.00000 -0.00009 -0.00006 -0.00015 -0.00171 D6 -3.14048 0.00000 -0.00008 -0.00008 -0.00016 -3.14063 D7 3.13793 0.00000 -0.00006 -0.00009 -0.00015 3.13778 D8 -0.00098 0.00000 -0.00005 -0.00010 -0.00016 -0.00114 D9 -0.00061 0.00001 0.00010 0.00011 0.00021 -0.00039 D10 -3.12270 0.00001 0.00012 0.00025 0.00037 -3.12234 D11 -3.13919 0.00000 0.00010 0.00019 0.00028 -3.13890 D12 0.02190 0.00001 0.00011 0.00033 0.00044 0.02233 D13 0.00228 -0.00001 -0.00015 -0.00022 -0.00038 0.00190 D14 3.11410 -0.00001 -0.00043 0.00001 -0.00042 3.11368 D15 3.12334 -0.00001 -0.00017 -0.00037 -0.00054 3.12280 D16 -0.04802 -0.00001 -0.00045 -0.00013 -0.00058 -0.04860 D17 1.42583 0.00000 0.00003 0.00004 0.00008 1.42591 D18 -2.75841 0.00000 -0.00001 0.00008 0.00008 -2.75834 D19 -0.61570 -0.00001 -0.00015 -0.00001 -0.00016 -0.61586 D20 -1.69549 0.00000 0.00005 0.00019 0.00023 -1.69526 D21 0.40345 0.00000 0.00001 0.00023 0.00023 0.40369 D22 2.54616 0.00000 -0.00014 0.00013 0.00000 2.54616 D23 -0.00366 0.00000 0.00009 0.00020 0.00028 -0.00337 D24 3.13571 0.00000 0.00015 0.00007 0.00022 3.13593 D25 -3.11755 0.00000 0.00034 -0.00002 0.00032 -3.11723 D26 0.02183 0.00000 0.00041 -0.00015 0.00025 0.02208 D27 -1.89689 0.00000 0.00060 -0.00036 0.00024 -1.89665 D28 0.23520 0.00000 0.00049 -0.00042 0.00007 0.23526 D29 2.25536 0.00000 0.00043 -0.00042 0.00001 2.25537 D30 1.21571 0.00001 0.00033 -0.00013 0.00020 1.21591 D31 -2.93539 0.00000 0.00022 -0.00019 0.00003 -2.93536 D32 -0.91523 0.00000 0.00016 -0.00018 -0.00003 -0.91525 D33 0.00329 0.00000 0.00004 -0.00006 -0.00002 0.00327 D34 -3.14098 0.00000 0.00003 -0.00004 -0.00001 -3.14099 D35 -3.13608 0.00000 -0.00003 0.00008 0.00005 -3.13604 D36 0.00283 0.00000 -0.00004 0.00009 0.00006 0.00288 D37 -0.79617 0.00000 0.00023 0.00008 0.00032 -0.79585 D38 1.18401 0.00000 0.00034 0.00020 0.00055 1.18456 D39 1.32440 0.00000 0.00023 0.00008 0.00031 1.32470 D40 -2.97861 0.00000 0.00034 0.00019 0.00053 -2.97807 D41 -2.96098 0.00000 0.00030 0.00010 0.00040 -2.96058 D42 -0.98080 0.00000 0.00041 0.00022 0.00063 -0.98017 D43 -0.84877 0.00001 -0.00014 0.00075 0.00060 -0.84816 D44 1.30830 0.00000 -0.00026 0.00074 0.00047 1.30878 D45 -2.96402 0.00001 -0.00008 0.00075 0.00067 -2.96335 D46 1.06539 -0.00001 -0.00016 -0.00059 -0.00074 1.06466 D47 -0.88351 0.00000 -0.00007 -0.00062 -0.00069 -0.88420 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-5.931860D-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(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0658 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5521 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8576 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9316 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7558 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5013 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1255 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1587 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6395 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6954 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9397 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4297 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1903 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.618 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5176 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6732 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8327 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.86 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3635 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.1913 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.7755 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.1986 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5895 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.7901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.866 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0384 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7901 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0347 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9178 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8622 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2547 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1307 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4249 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9542 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7516 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.694 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -158.0454 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2771 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1444 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.1162 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.8844 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2095 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6632 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6222 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2506 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.684 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4758 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2225 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6548 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.1854 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4387 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9651 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6844 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.162 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6171 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8388 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.8825 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6615 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -169.6516 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) -56.1957 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.6308 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 74.9602 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -169.8259 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 61.0426 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.6214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985427 0.034007 0.119752 2 6 0 -2.248100 -0.334436 0.579518 3 6 0 -3.338142 0.553013 0.484527 4 6 0 -3.140311 1.823456 -0.081519 5 6 0 -1.862474 2.184741 -0.544364 6 6 0 -0.790215 1.300230 -0.444435 7 1 0 -4.680679 0.249260 2.118445 8 1 0 -0.152062 -0.662392 0.197247 9 1 0 -2.394088 -1.321668 1.014966 10 6 0 -4.653594 0.100115 1.019250 11 6 0 -4.237434 2.837638 -0.264503 12 1 0 -1.707719 3.167699 -0.988904 13 1 0 0.194203 1.591383 -0.805638 14 1 0 -4.494163 2.944089 -1.341153 15 8 0 -5.440857 2.548151 0.445866 16 16 0 -6.077888 0.991240 0.312063 17 8 0 -6.177860 0.616198 -1.099584 18 1 0 -3.955198 3.830465 0.146837 19 1 0 -4.796775 -0.985835 0.851156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393369 0.000000 3 C 2.436738 1.408822 0.000000 4 C 2.808231 2.426831 1.404838 0.000000 5 C 2.415765 2.785331 2.428734 1.406278 0.000000 6 C 1.399906 2.417859 2.813047 2.434835 1.393587 7 H 4.206660 2.937080 2.136436 3.112984 4.333465 8 H 1.088795 2.155704 3.422111 3.897022 3.403184 9 H 2.150253 1.088832 2.164955 3.413346 3.874149 10 C 3.777422 2.483667 1.490457 2.543939 3.818495 11 C 4.310864 3.838213 2.566960 1.505233 2.478917 12 H 3.401595 3.875166 3.415532 2.163944 1.089849 13 H 2.161781 3.404744 3.901307 3.420115 2.156445 14 H 4.786862 4.413899 3.222847 2.162271 2.852590 15 O 5.126219 4.303588 2.898876 2.468974 3.730609 16 S 5.185213 4.061555 2.779927 3.078449 4.464036 17 O 5.365359 4.377911 3.252292 3.423541 4.625056 18 H 4.820100 4.521924 3.352087 2.178135 2.750574 19 H 4.012654 2.644589 2.151762 3.392030 4.539840 6 7 8 9 10 6 C 0.000000 7 H 4.775835 0.000000 8 H 2.161222 5.003047 0.000000 9 H 3.402442 2.985629 2.475881 0.000000 10 C 4.302133 1.109598 4.639062 2.669617 0.000000 11 C 3.778798 3.546069 5.399415 4.725970 3.052088 12 H 2.150744 5.197248 4.300770 4.963971 4.703290 13 H 1.088263 5.840893 2.491020 4.301130 5.390291 14 H 4.150374 4.389273 5.850404 5.306439 3.699339 15 O 4.896776 2.942837 6.191991 4.958042 2.634660 16 S 5.350443 2.401197 6.153299 4.406132 1.822863 17 O 5.470268 3.568180 6.294982 4.748008 2.660674 18 H 4.094973 4.151938 5.886607 5.452998 3.894146 19 H 4.791364 1.773403 4.701656 2.431568 1.108171 11 12 13 14 15 11 C 0.000000 12 H 2.652009 0.000000 13 H 4.635233 2.477027 0.000000 14 H 1.111943 2.817508 4.908906 0.000000 15 O 1.427114 4.047063 5.851117 2.060688 0.000000 16 S 2.669996 5.052510 6.399105 3.009140 1.687507 17 O 3.065519 5.148258 6.452950 2.883100 2.581478 18 H 1.111109 2.603906 4.810220 1.813908 1.985178 19 H 4.022002 5.493626 5.856353 4.510221 3.614990 16 17 18 19 16 S 0.000000 17 O 1.464035 0.000000 18 H 3.548846 4.101865 0.000000 19 H 2.416754 2.877376 4.939743 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 -2.958299 -0.860109 0.128773 2 6 0 -1.719092 -1.443548 -0.127047 3 6 0 -0.559203 -0.652492 -0.243956 4 6 0 -0.662688 0.741124 -0.100103 5 6 0 -1.917712 1.319828 0.159964 6 6 0 -3.059488 0.528741 0.272278 7 1 0 0.801157 -1.539309 -1.632243 8 1 0 -3.846479 -1.483393 0.218931 9 1 0 -1.646520 -2.524575 -0.235063 10 6 0 0.727486 -1.342908 -0.542653 11 6 0 0.512613 1.678858 -0.171164 12 1 0 -1.999666 2.400224 0.277436 13 1 0 -4.025354 0.988155 0.473167 14 1 0 0.744532 2.090063 0.835585 15 8 0 1.707394 1.098142 -0.692625 16 16 0 2.201753 -0.385895 -0.059439 17 8 0 2.225308 -0.317801 1.402822 18 1 0 0.330818 2.516417 -0.878277 19 1 0 0.770152 -2.332958 -0.046645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489457 0.7369120 0.6156156 ********************************************************************** 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 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -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 4.201291 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092752 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.805152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019479 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852889 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572231 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784117 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844765 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807097 Mulliken charges: 1 1 C -0.119034 2 C -0.201291 3 C 0.103072 4 C -0.092752 5 C -0.142168 6 C -0.158012 7 H 0.194848 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019479 12 H 0.147644 13 H 0.149182 14 H 0.147111 15 O -0.572231 16 S 1.215883 17 O -0.691593 18 H 0.155235 19 H 0.192903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049226 3 C 0.103072 4 C -0.092752 5 C 0.005476 6 C -0.008830 10 C -0.219227 11 C 0.282867 15 O -0.572231 16 S 1.215883 17 O -0.691593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4424 Y= -0.9276 Z= -2.6641 Tot= 3.1683 N-N= 3.431234923132D+02 E-N=-6.145780354393D+02 KE=-3.440769870790D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8O2S1|RLJ15|03-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.9854273189,0.0340068232,0.1197524628|C,-2.24809 96958,-0.3344363977,0.5795178705|C,-3.3381415169,0.5530128573,0.484527 3361|C,-3.1403107411,1.8234557495,-0.0815188668|C,-1.8624742164,2.1847 408737,-0.5443639347|C,-0.7902151706,1.3002304629,-0.4444347585|H,-4.6 806787536,0.2492599011,2.1184451731|H,-0.1520619758,-0.6623920605,0.19 72469502|H,-2.3940877082,-1.3216683869,1.0149655372|C,-4.6535941359,0. 1001148251,1.0192504006|C,-4.2374339879,2.8376377126,-0.2645030141|H,- 1.7077193693,3.1676986509,-0.9889039945|H,0.1942026284,1.591383337,-0. 8056384658|H,-4.4941631576,2.9440888163,-1.3411534486|O,-5.4408572334, 2.5481506626,0.4458658508|S,-6.077887571,0.9912403882,0.3120626107|O,- 6.1778595333,0.6161981009,-1.0995842165|H,-3.9551978644,3.8304648064,0 .1468366914|H,-4.7967745085,-0.9858348424,0.8511558161||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.858e-009|RMSF=2.507e-005|Dip ole=0.5965735,-0.0792927,1.0916193|PG=C01 [X(C8H8O2S1)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:00:34 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9854273189,0.0340068232,0.1197524628 C,0,-2.2480996958,-0.3344363977,0.5795178705 C,0,-3.3381415169,0.5530128573,0.4845273361 C,0,-3.1403107411,1.8234557495,-0.0815188668 C,0,-1.8624742164,2.1847408737,-0.5443639347 C,0,-0.7902151706,1.3002304629,-0.4444347585 H,0,-4.6806787536,0.2492599011,2.1184451731 H,0,-0.1520619758,-0.6623920605,0.1972469502 H,0,-2.3940877082,-1.3216683869,1.0149655372 C,0,-4.6535941359,0.1001148251,1.0192504006 C,0,-4.2374339879,2.8376377126,-0.2645030141 H,0,-1.7077193693,3.1676986509,-0.9889039945 H,0,0.1942026284,1.591383337,-0.8056384658 H,0,-4.4941631576,2.9440888163,-1.3411534486 O,0,-5.4408572334,2.5481506626,0.4458658508 S,0,-6.077887571,0.9912403882,0.3120626107 O,0,-6.1778595333,0.6161981009,-1.0995842165 H,0,-3.9551978644,3.8304648064,0.1468366914 H,0,-4.7967745085,-0.9858348424,0.8511558161 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(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0658 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5521 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8576 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9316 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7558 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6919 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5013 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1255 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1587 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6395 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6954 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9397 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.4297 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1903 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.618 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5176 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6732 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8327 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.86 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3635 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.1913 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.7755 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.1986 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5895 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.7901 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.866 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0384 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7901 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0347 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9178 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8622 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2547 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1307 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4249 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9542 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7516 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.694 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -158.0454 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2771 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.1444 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 23.1162 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.8844 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2095 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6632 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6222 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2506 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.684 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 13.4758 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2225 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6548 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -168.1854 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4387 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9651 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6844 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.162 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -45.6171 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 67.8388 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 75.8825 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -170.6615 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -169.6516 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) -56.1957 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -48.6308 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 74.9602 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -169.8259 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 61.0426 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -50.6214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985427 0.034007 0.119752 2 6 0 -2.248100 -0.334436 0.579518 3 6 0 -3.338142 0.553013 0.484527 4 6 0 -3.140311 1.823456 -0.081519 5 6 0 -1.862474 2.184741 -0.544364 6 6 0 -0.790215 1.300230 -0.444435 7 1 0 -4.680679 0.249260 2.118445 8 1 0 -0.152062 -0.662392 0.197247 9 1 0 -2.394088 -1.321668 1.014966 10 6 0 -4.653594 0.100115 1.019250 11 6 0 -4.237434 2.837638 -0.264503 12 1 0 -1.707719 3.167699 -0.988904 13 1 0 0.194203 1.591383 -0.805638 14 1 0 -4.494163 2.944089 -1.341153 15 8 0 -5.440857 2.548151 0.445866 16 16 0 -6.077888 0.991240 0.312063 17 8 0 -6.177860 0.616198 -1.099584 18 1 0 -3.955198 3.830465 0.146837 19 1 0 -4.796775 -0.985835 0.851156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393369 0.000000 3 C 2.436738 1.408822 0.000000 4 C 2.808231 2.426831 1.404838 0.000000 5 C 2.415765 2.785331 2.428734 1.406278 0.000000 6 C 1.399906 2.417859 2.813047 2.434835 1.393587 7 H 4.206660 2.937080 2.136436 3.112984 4.333465 8 H 1.088795 2.155704 3.422111 3.897022 3.403184 9 H 2.150253 1.088832 2.164955 3.413346 3.874149 10 C 3.777422 2.483667 1.490457 2.543939 3.818495 11 C 4.310864 3.838213 2.566960 1.505233 2.478917 12 H 3.401595 3.875166 3.415532 2.163944 1.089849 13 H 2.161781 3.404744 3.901307 3.420115 2.156445 14 H 4.786862 4.413899 3.222847 2.162271 2.852590 15 O 5.126219 4.303588 2.898876 2.468974 3.730609 16 S 5.185213 4.061555 2.779927 3.078449 4.464036 17 O 5.365359 4.377911 3.252292 3.423541 4.625056 18 H 4.820100 4.521924 3.352087 2.178135 2.750574 19 H 4.012654 2.644589 2.151762 3.392030 4.539840 6 7 8 9 10 6 C 0.000000 7 H 4.775835 0.000000 8 H 2.161222 5.003047 0.000000 9 H 3.402442 2.985629 2.475881 0.000000 10 C 4.302133 1.109598 4.639062 2.669617 0.000000 11 C 3.778798 3.546069 5.399415 4.725970 3.052088 12 H 2.150744 5.197248 4.300770 4.963971 4.703290 13 H 1.088263 5.840893 2.491020 4.301130 5.390291 14 H 4.150374 4.389273 5.850404 5.306439 3.699339 15 O 4.896776 2.942837 6.191991 4.958042 2.634660 16 S 5.350443 2.401197 6.153299 4.406132 1.822863 17 O 5.470268 3.568180 6.294982 4.748008 2.660674 18 H 4.094973 4.151938 5.886607 5.452998 3.894146 19 H 4.791364 1.773403 4.701656 2.431568 1.108171 11 12 13 14 15 11 C 0.000000 12 H 2.652009 0.000000 13 H 4.635233 2.477027 0.000000 14 H 1.111943 2.817508 4.908906 0.000000 15 O 1.427114 4.047063 5.851117 2.060688 0.000000 16 S 2.669996 5.052510 6.399105 3.009140 1.687507 17 O 3.065519 5.148258 6.452950 2.883100 2.581478 18 H 1.111109 2.603906 4.810220 1.813908 1.985178 19 H 4.022002 5.493626 5.856353 4.510221 3.614990 16 17 18 19 16 S 0.000000 17 O 1.464035 0.000000 18 H 3.548846 4.101865 0.000000 19 H 2.416754 2.877376 4.939743 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 -2.958299 -0.860109 0.128773 2 6 0 -1.719092 -1.443548 -0.127047 3 6 0 -0.559203 -0.652492 -0.243956 4 6 0 -0.662688 0.741124 -0.100103 5 6 0 -1.917712 1.319828 0.159964 6 6 0 -3.059488 0.528741 0.272278 7 1 0 0.801157 -1.539309 -1.632243 8 1 0 -3.846479 -1.483393 0.218931 9 1 0 -1.646520 -2.524575 -0.235063 10 6 0 0.727486 -1.342908 -0.542653 11 6 0 0.512613 1.678858 -0.171164 12 1 0 -1.999666 2.400224 0.277436 13 1 0 -4.025354 0.988155 0.473167 14 1 0 0.744532 2.090063 0.835585 15 8 0 1.707394 1.098142 -0.692625 16 16 0 2.201753 -0.385895 -0.059439 17 8 0 2.225308 -0.317801 1.402822 18 1 0 0.330818 2.516417 -0.878277 19 1 0 0.770152 -2.332958 -0.046645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489457 0.7369120 0.6156156 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 343.1234923132 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO product min.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) = -0.780081828030E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-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 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -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 4.201291 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092752 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.805152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019479 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852889 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572231 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784117 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844765 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807097 Mulliken charges: 1 1 C -0.119034 2 C -0.201291 3 C 0.103072 4 C -0.092752 5 C -0.142168 6 C -0.158012 7 H 0.194848 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 C -0.019479 12 H 0.147644 13 H 0.149182 14 H 0.147111 15 O -0.572231 16 S 1.215883 17 O -0.691593 18 H 0.155235 19 H 0.192903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049226 3 C 0.103072 4 C -0.092752 5 C 0.005476 6 C -0.008830 10 C -0.219227 11 C 0.282867 15 O -0.572231 16 S 1.215883 17 O -0.691593 APT charges: 1 1 C -0.133487 2 C -0.242759 3 C 0.192381 4 C -0.109763 5 C -0.124429 6 C -0.241834 7 H 0.200805 8 H 0.180702 9 H 0.178506 10 C -0.813889 11 C 0.083819 12 H 0.170479 13 H 0.188373 14 H 0.113397 15 O -0.781053 16 S 1.564299 17 O -0.775173 18 H 0.131762 19 H 0.217878 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064252 3 C 0.192381 4 C -0.109763 5 C 0.046050 6 C -0.053461 10 C -0.395206 11 C 0.328979 15 O -0.781053 16 S 1.564299 17 O -0.775173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4424 Y= -0.9276 Z= -2.6641 Tot= 3.1683 N-N= 3.431234923132D+02 E-N=-6.145780354418D+02 KE=-3.440769870767D+01 Exact polarizability: 119.843 0.605 102.520 -1.171 0.691 50.095 Approx polarizability: 87.923 -0.831 93.836 -2.988 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 --- -0.5745 -0.1130 -0.0890 0.9100 1.1383 2.8237 Low frequencies --- 28.0417 97.3040 141.4336 Diagonal vibrational polarizability: 183.3856244 48.6136736 58.5218952 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 -- 28.0410 97.3039 141.4336 Red. masses -- 4.1177 5.3538 2.9741 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7001 9.0389 11.4361 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 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.20 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 16 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 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 -- 225.5596 254.8548 294.4467 Red. masses -- 3.1010 3.3823 7.3302 Frc consts -- 0.0930 0.1294 0.3744 IR Inten -- 5.3686 3.3202 19.5495 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 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 16 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.09 -0.23 -0.21 19 1 0.07 -0.05 -0.22 0.05 0.09 0.61 0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 339.0020 393.0365 410.0811 Red. masses -- 5.8890 9.0081 2.4849 Frc consts -- 0.3987 0.8199 0.2462 IR Inten -- 20.3644 26.3159 12.1385 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 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 0.16 -0.24 -0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 0.32 0.06 -0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.02 0.00 12 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 0.04 0.27 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 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 -- 437.0807 454.8339 568.7202 Red. masses -- 6.2505 2.7001 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6883 1.4228 1.5908 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 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.13 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 16 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 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 -- 613.8559 639.1995 663.1215 Red. masses -- 6.2064 3.4262 5.8110 Frc consts -- 1.3779 0.8248 1.5055 IR Inten -- 36.0191 26.4094 68.1243 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 0.06 -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 -0.05 0.06 0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 15 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 16 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 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 -- 747.0174 792.7580 828.0734 Red. masses -- 4.9325 1.2669 4.6032 Frc consts -- 1.6217 0.4691 1.8597 IR Inten -- 22.7593 47.7789 13.0753 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 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 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 -- 854.8650 873.4659 897.5157 Red. masses -- 1.9679 2.7182 1.4063 Frc consts -- 0.8473 1.2218 0.6674 IR Inten -- 41.3205 16.6394 10.1615 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 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.01 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 16 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 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 -- 943.8704 971.1850 984.4324 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2867 8.7470 0.4747 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 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 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 -- 1058.0330 1070.2433 1092.8917 Red. masses -- 2.3508 5.3020 1.7021 Frc consts -- 1.5505 3.5781 1.1978 IR Inten -- 96.1583 123.9302 39.5591 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 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 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 -- 1114.6143 1151.5136 1155.3845 Red. masses -- 5.7578 1.2212 1.3543 Frc consts -- 4.2146 0.9541 1.0652 IR Inten -- 37.0763 4.8385 4.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 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 -- 1162.4993 1204.4525 1234.9950 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2260 39.4317 44.1116 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 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.27 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 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 -- 1242.7019 1245.3273 1275.7707 Red. masses -- 1.1664 1.2193 1.4381 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.1056 4.0918 45.8953 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 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 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 -- 1282.1383 1304.3032 1347.7560 Red. masses -- 2.0716 1.3131 4.2125 Frc consts -- 2.0064 1.3161 4.5083 IR Inten -- 32.7073 16.5597 1.8421 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 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 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 -- 1477.9035 1535.4667 1645.0394 Red. masses -- 4.6876 4.9085 10.4025 Frc consts -- 6.0325 6.8184 16.5860 IR Inten -- 18.4592 35.5776 0.9515 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 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 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 -- 1647.5980 2647.8686 2663.4559 Red. masses -- 10.6794 1.0840 1.0861 Frc consts -- 17.0804 4.4779 4.5394 IR Inten -- 16.6878 51.2341 102.3072 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 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 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 -- 2711.5666 2732.0756 2747.7507 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5859 102.8467 26.3365 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 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 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 -- 2752.4829 2757.7669 2767.2965 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0408 205.8697 130.6692 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 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.826362449.059412931.60416 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): 2.14895 0.73691 0.61562 Zero-point vibrational energy 355785.3 (Joules/Mol) 85.03472 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.34 140.00 203.49 324.53 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.66 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.27 1539.84 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.37 2209.19 2366.84 2370.52 3809.69 3832.11 3901.33 3930.84 3953.40 3960.20 3967.81 3981.52 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 97.325 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 0.136563D-45 -45.864666 -105.607297 Total V=0 0.292509D+17 16.466140 37.914688 Vib (Bot) 0.181479D-59 -59.741174 -137.559136 Vib (Bot) 1 0.738443D+01 0.868317 1.999374 Vib (Bot) 2 0.211023D+01 0.324329 0.746795 Vib (Bot) 3 0.143712D+01 0.157492 0.362640 Vib (Bot) 4 0.874881D+00 -0.058051 -0.133667 Vib (Bot) 5 0.764040D+00 -0.116884 -0.269136 Vib (Bot) 6 0.647883D+00 -0.188504 -0.434045 Vib (Bot) 7 0.548086D+00 -0.261152 -0.601324 Vib (Bot) 8 0.455785D+00 -0.341240 -0.785734 Vib (Bot) 9 0.431406D+00 -0.365114 -0.840705 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375550D+00 -0.425332 -0.979364 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305787 Vib (Bot) 13 0.239776D+00 -0.620194 -1.428049 Vib (V=0) 0.388716D+03 2.589632 5.962848 Vib (V=0) 1 0.790134D+01 0.897701 2.067033 Vib (V=0) 2 0.266865D+01 0.426292 0.981574 Vib (V=0) 3 0.202161D+01 0.305698 0.703896 Vib (V=0) 4 0.150768D+01 0.178309 0.410571 Vib (V=0) 5 0.141310D+01 0.150174 0.345788 Vib (V=0) 6 0.131838D+01 0.120042 0.276407 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117656D+01 0.070616 0.162599 Vib (V=0) 9 0.116039D+01 0.064603 0.148754 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118076 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036106 -0.000041642 0.000031789 2 6 0.000068207 -0.000011984 -0.000010108 3 6 -0.000021948 0.000032937 -0.000013228 4 6 -0.000034317 -0.000048281 0.000015955 5 6 0.000059446 0.000008513 -0.000008824 6 6 -0.000019086 0.000054215 -0.000021633 7 1 0.000005312 0.000006380 -0.000007512 8 1 0.000005700 0.000003056 -0.000005947 9 1 -0.000011660 -0.000001816 -0.000004179 10 6 0.000018178 -0.000014980 0.000026009 11 6 0.000006257 0.000039947 -0.000006385 12 1 -0.000006164 -0.000001724 0.000004699 13 1 0.000003617 -0.000006438 0.000005959 14 1 -0.000000625 -0.000014497 0.000008532 15 8 -0.000033394 -0.000056945 -0.000020716 16 16 0.000002702 0.000052789 -0.000027691 17 8 0.000004032 0.000009805 0.000036826 18 1 -0.000000088 -0.000014926 0.000001770 19 1 -0.000010062 0.000005592 -0.000005316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068207 RMS 0.000025066 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059343 RMS 0.000011889 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 --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 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 0.52486 0.53148 0.53979 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 70.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070003 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 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 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 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 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R10 2.63350 -0.00002 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R14 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R15 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R16 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R17 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R18 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 3.18893 -0.00006 0.00000 -0.00045 -0.00045 3.18848 R20 2.76662 -0.00004 0.00000 -0.00009 -0.00009 2.76654 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 0.00019 0.00019 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 2.05700 0.00001 0.00000 0.00007 0.00007 2.05707 A9 2.14556 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00012 0.00012 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 0.00015 0.00015 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A20 1.98436 0.00000 0.00000 -0.00011 -0.00011 1.98425 A21 1.93626 0.00001 0.00000 0.00018 0.00018 1.93645 A22 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A23 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A24 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A25 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A26 2.00143 0.00000 0.00000 0.00015 0.00015 2.00157 A27 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A28 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A29 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A30 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78357 A31 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 A32 1.69643 0.00000 0.00000 0.00015 0.00015 1.69659 A33 1.87779 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A34 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13882 0.00000 0.00000 -0.00005 -0.00005 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 -0.00061 0.00001 0.00000 0.00047 0.00047 -0.00014 D10 -3.12270 0.00001 0.00000 0.00075 0.00075 -3.12195 D11 -3.13919 0.00000 0.00000 0.00051 0.00051 -3.13867 D12 0.02190 0.00001 0.00000 0.00080 0.00080 0.02270 D13 0.00228 -0.00001 0.00000 -0.00064 -0.00064 0.00164 D14 3.11410 -0.00001 0.00000 -0.00070 -0.00070 3.11340 D15 3.12334 -0.00001 0.00000 -0.00094 -0.00094 3.12240 D16 -0.04802 -0.00001 0.00000 -0.00100 -0.00100 -0.04902 D17 1.42583 0.00000 0.00000 0.00097 0.00097 1.42680 D18 -2.75841 0.00000 0.00000 0.00087 0.00087 -2.75754 D19 -0.61570 -0.00001 0.00000 0.00073 0.00073 -0.61497 D20 -1.69549 0.00000 0.00000 0.00126 0.00126 -1.69423 D21 0.40345 0.00000 0.00000 0.00117 0.00117 0.40462 D22 2.54616 0.00000 0.00000 0.00103 0.00103 2.54719 D23 -0.00366 0.00000 0.00000 0.00036 0.00036 -0.00330 D24 3.13571 0.00000 0.00000 0.00034 0.00034 3.13606 D25 -3.11755 0.00000 0.00000 0.00041 0.00041 -3.11714 D26 0.02183 0.00000 0.00000 0.00039 0.00039 0.02222 D27 -1.89689 0.00000 0.00000 -0.00012 -0.00012 -1.89702 D28 0.23520 0.00000 0.00000 -0.00036 -0.00036 0.23484 D29 2.25536 0.00000 0.00000 -0.00028 -0.00028 2.25507 D30 1.21571 0.00001 0.00000 -0.00018 -0.00018 1.21553 D31 -2.93539 0.00000 0.00000 -0.00041 -0.00041 -2.93580 D32 -0.91523 0.00000 0.00000 -0.00034 -0.00034 -0.91557 D33 0.00329 0.00000 0.00000 0.00011 0.00011 0.00340 D34 -3.14098 0.00000 0.00000 0.00013 0.00013 -3.14086 D35 -3.13608 0.00000 0.00000 0.00013 0.00013 -3.13596 D36 0.00283 0.00000 0.00000 0.00014 0.00014 0.00297 D37 -0.79617 0.00000 0.00000 -0.00029 -0.00029 -0.79646 D38 1.18401 0.00000 0.00000 -0.00006 -0.00006 1.18395 D39 1.32440 0.00000 0.00000 -0.00045 -0.00045 1.32395 D40 -2.97861 0.00000 0.00000 -0.00022 -0.00022 -2.97883 D41 -2.96098 0.00000 0.00000 -0.00034 -0.00034 -2.96132 D42 -0.98080 0.00000 0.00000 -0.00011 -0.00011 -0.98091 D43 -0.84877 0.00001 0.00000 0.00120 0.00120 -0.84757 D44 1.30830 0.00000 0.00000 0.00098 0.00098 1.30928 D45 -2.96402 0.00001 0.00000 0.00114 0.00114 -2.96288 D46 1.06539 -0.00001 0.00000 -0.00085 -0.00085 1.06454 D47 -0.88351 0.00000 0.00000 -0.00084 -0.00084 -0.88435 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002557 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-8.810265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C8H8O2S1|RLJ15|03-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.9854273189,0.0340068232,0.1197524628|C,-2. 2480996958,-0.3344363977,0.5795178705|C,-3.3381415169,0.5530128573,0.4 845273361|C,-3.1403107411,1.8234557495,-0.0815188668|C,-1.8624742164,2 .1847408737,-0.5443639347|C,-0.7902151706,1.3002304629,-0.4444347585|H ,-4.6806787536,0.2492599011,2.1184451731|H,-0.1520619758,-0.6623920605 ,0.1972469502|H,-2.3940877082,-1.3216683869,1.0149655372|C,-4.65359413 59,0.1001148251,1.0192504006|C,-4.2374339879,2.8376377126,-0.264503014 1|H,-1.7077193693,3.1676986509,-0.9889039945|H,0.1942026284,1.59138333 7,-0.8056384658|H,-4.4941631576,2.9440888163,-1.3411534486|O,-5.440857 2334,2.5481506626,0.4458658508|S,-6.077887571,0.9912403882,0.312062610 7|O,-6.1778595333,0.6161981009,-1.0995842165|H,-3.9551978644,3.8304648 064,0.1468366914|H,-4.7967745085,-0.9858348424,0.8511558161||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=7.324e-010|RMSF=2.507e-00 5|ZeroPoint=0.1355114|Thermal=0.145011|Dipole=0.5965734,-0.0792927,1.0 916193|DipoleDeriv=-0.2131784,0.1151487,-0.0308193,0.0192937,-0.082447 5,-0.01384,0.019444,-0.0437319,-0.1048357,-0.2435847,-0.1071055,0.0299 246,-0.0002163,-0.2492771,0.0140735,0.0122341,0.0408955,-0.2354149,0.4 432109,0.1207109,-0.0774661,0.3427018,-0.0232766,0.0150922,-0.2765289, 0.0514651,0.1572089,-0.2059926,-0.0522823,0.0762348,-0.2397748,-0.0138 993,0.034289,0.1566665,-0.0036075,-0.1093956,-0.0235537,-0.037397,-0.0 168751,-0.0098964,-0.2007715,0.0248873,-0.0193924,0.0289637,-0.1489625 ,-0.3212307,-0.0067785,0.0285765,0.0522084,-0.2184113,0.0030622,0.0084 838,0.0159189,-0.1858607,0.1183731,0.0179769,-0.0062767,0.0631417,0.16 56182,0.0211682,0.006958,-0.0439847,0.3184249,0.2260367,-0.1027016,0.0 267492,-0.1201538,0.1793662,0.0114873,0.0274794,0.0133092,0.1367034,0. 0905106,0.0183026,0.0087485,0.0003746,0.2678745,-0.0534161,0.0131373,- 0.0494963,0.1771343,-0.9367689,0.1280062,-0.1130774,-0.146051,-0.65141 02,0.0941374,0.0417408,0.050914,-0.8534886,0.5565266,0.0046417,-0.1584 73,-0.0779873,-0.2937131,-0.076649,-0.326666,-0.1403943,-0.011357,0.09 40451,0.0453398,-0.003787,0.0536986,0.2477044,-0.0510632,-0.0113541,-0 .0541772,0.1696885,0.29226,0.0548995,-0.0495935,0.0694077,0.1070104,0. 005033,-0.0637568,0.0065567,0.1658491,0.034107,-0.0014007,0.0331181,-0 .0050848,0.1188676,-0.0086092,0.0634251,-0.0722271,0.1872172,-0.990062 ,-0.3597787,0.0444893,-0.0567043,-0.7976893,-0.0342796,0.1312343,0.068 2599,-0.5554081,1.7352441,0.1182838,0.0180347,0.2387603,1.5544588,0.10 01419,0.9349861,0.2593688,1.4031947,-0.8330716,0.0594318,0.1694997,-0. 1830008,-0.6555012,-0.066347,-0.7346988,-0.2422567,-0.8369461,0.021612 9,-0.0468953,0.0329859,0.001717,0.2430407,0.032369,0.0664571,0.0954611 ,0.1306338,0.1554994,0.031652,-0.0119827,-0.0024044,0.3024996,-0.05149 04,-0.0499363,0.0188331,0.1956344|Polar=119.3071905,-3.3551108,97.6330 101,-4.2698055,-15.4755064,55.5178561|HyperPolar=95.6869155,45.2308632 ,-65.5128926,-108.2689631,-72.2326776,-0.1721671,7.6131556,32.7433492, 38.6193435,92.3952032|PG=C01 [X(C8H8O2S1)]|NImag=0||0.61448881,-0.0187 5016,0.56709435,-0.10853393,-0.16867294,0.23687651,-0.28990103,0.00650 794,0.05263187,0.63920569,-0.11299786,-0.10777432,0.04560001,-0.029850 37,0.53698523,0.10175775,0.01637903,-0.09567124,-0.11029138,-0.1538350 1,0.22933738,-0.08462977,-0.01884225,0.02980472,-0.20612034,0.15807721 ,-0.03049409,0.64198867,0.07965111,0.07943651,-0.05019826,0.04567073,- 0.17329699,0.03243382,-0.02100596,0.59424083,-0.01052966,-0.02576959,0 .01775641,0.01509784,0.00537518,-0.07063121,-0.11424521,-0.17290737,0. 26436841,-0.04739916,-0.04575373,0.02948346,0.07006501,0.00671078,-0.0 1813165,-0.09252338,0.03265697,-0.00621996,0.63426635,-0.04320753,-0.0 5627852,0.03248784,0.10145835,-0.06344105,0.00314106,-0.08008706,-0.26 221019,0.10071314,-0.04995867,0.60857019,0.02868205,0.03288878,-0.0234 5332,-0.05731235,0.02647233,0.00795008,0.04048587,0.07295468,-0.103738 08,-0.09279706,-0.17653699,0.25683745,0.07115009,0.10535027,-0.0589441 2,-0.10894749,0.02177492,0.01673319,0.02506509,-0.13426671,0.04969512, -0.25902673,0.00499050,0.04613873,0.63225999,0.00622917,-0.06750162,0. 02851318,0.02379486,-0.01299888,-0.00148586,-0.03714133,0.00118632,0.0 1058409,-0.10589364,-0.10332937,0.04211689,-0.06677839,0.55176948,-0.0 1887335,0.00403486,0.00932290,0.01680446,-0.00146536,-0.00654116,0.009 76742,0.03457968,-0.01193813,0.09098817,0.01463363,-0.09281195,-0.0922 4898,-0.15269341,0.22670019,-0.09857847,-0.08601467,0.04337431,0.02580 893,-0.03881673,0.01108296,-0.02132894,0.03609181,-0.01030046,-0.08438 947,-0.01554189,0.02814388,-0.23584813,0.17804419,-0.03115409,0.602841 44,0.03509284,-0.27199872,0.07566806,-0.13757668,-0.00117270,0.0365038 5,0.03753746,-0.09409757,0.02772938,0.08223995,0.07749749,-0.04974480, 0.05890210,-0.18566114,0.03608415,-0.05710175,0.58297359,-0.00612539,0 .10522816,-0.10674311,0.05147209,0.01272694,-0.01117105,-0.01095753,0. 02832316,-0.01210903,-0.01162194,-0.02573778,0.01882886,0.01781697,0.0 0647991,-0.07133425,-0.08986923,-0.16697723,0.23049546,0.00015473,-0.0 0004973,-0.00066921,-0.00152522,0.00001380,0.00012491,-0.00885126,-0.0 0141146,0.02765279,-0.00061614,-0.00010428,0.00035378,-0.00041167,-0.0 0022192,-0.00071532,-0.00000891,-0.00022712,0.00005700,0.04471258,-0.0 0021460,-0.00018657,-0.00011412,0.00023212,-0.00026564,0.00022114,-0.0 0366848,0.00475855,0.00744364,-0.00066234,-0.00041768,0.00010919,0.000 16340,-0.00020591,-0.00019712,0.00001333,0.00010625,-0.00006835,-0.000 78867,0.03693656,0.00005470,0.00024880,0.00018660,-0.00011494,0.000002 10,-0.00037030,0.01911807,0.00308240,-0.02170791,-0.00013204,-0.000081 04,0.00003022,0.00012963,0.00001207,0.00022094,-0.00015093,-0.00002506 ,0.00001061,-0.00820118,0.02519142,0.25803127,-0.14288113,0.09010674,- 0.01170865,-0.03850719,0.01447443,0.00491606,-0.00204764,-0.00093534,0 .00232980,0.00039205,0.00003519,-0.00010233,0.00013873,-0.00009309,0.0 0130161,0.00231450,0.00665064,-0.00190194,-0.00000832,-0.00002394,0.00 004300,0.18075763,0.08995474,-0.11108834,0.00589113,0.00114633,0.00543 698,-0.00018717,0.00000695,0.00058213,0.00204459,-0.00022721,0.0002049 6,0.00010492,-0.00032494,-0.00179561,0.00293132,0.02001866,-0.03189363 ,0.01038537,0.00006109,0.00002272,-0.00006622,-0.10951304,0.13914776,- 0.01168699,0.00585760,-0.04144627,0.01040031,-0.00354127,0.00439212,0. 00188208,0.00238890,0.00428997,0.00003297,-0.00002827,0.00023456,0.001 38377,0.00286826,0.00368265,-0.00731755,0.01368532,0.00196350,0.000067 56,0.00001202,0.00004187,0.00579573,-0.01998905,0.03030726,-0.01275041 ,-0.02662349,0.01531783,-0.03744184,-0.02285451,0.00821503,-0.00096521 ,0.02418865,-0.00804273,-0.00178863,0.00157154,0.00103356,0.00017311,0 .00011252,-0.00006275,-0.00250126,-0.00000549,0.00198735,-0.00012790,0 .00032368,0.00002991,-0.00057764,-0.00072519,0.00010596,0.05846322,-0. 01403315,-0.01361984,0.01131851,-0.02283882,-0.18754654,0.06469193,0.0 1154930,-0.02866489,0.01117544,0.00191822,-0.00064325,0.00188274,0.000 30454,0.00054898,-0.00023501,-0.00042362,0.00101889,0.00191193,0.00016 894,0.00014188,-0.00016523,-0.00043744,0.00050827,-0.00064425,0.023537 90,0.22983581,0.01020678,0.01436883,-0.00270841,0.00824966,0.06469343, -0.06955619,-0.00307904,0.00819669,0.00338108,0.00094474,0.00195137,0. 00411536,-0.00014287,-0.00022163,0.00018492,0.00215889,0.00186291,0.00 428821,0.00039466,-0.00010190,0.00011107,-0.00001188,-0.00057588,-0.00 110690,-0.01807679,-0.08955531,0.06382234,-0.00061792,0.00353011,-0.00 006737,-0.04980939,0.00494292,0.01305869,-0.20243857,-0.05216137,0.058 80630,-0.01335456,-0.01674268,0.01054116,0.00138744,-0.00074119,0.0017 0044,-0.00036861,-0.00080365,0.00045733,-0.03087651,-0.00038645,0.0048 1482,-0.00026643,-0.00056645,0.00014170,-0.00137897,0.00017954,-0.0001 7765,0.42928587,0.00173973,-0.00057084,0.00179794,0.01287097,0.0071058 7,-0.00375952,-0.05583776,-0.07396529,0.01831817,-0.02628800,-0.015787 95,0.01576053,0.00148131,-0.00160346,0.00282106,-0.00067630,0.00076917 ,-0.00015248,0.00013354,-0.03503401,-0.02575709,0.00033634,-0.00003013 ,-0.00024108,0.00031713,-0.00130102,-0.00026342,0.04489094,0.39665875, 0.00031091,0.00151808,0.00433588,0.00943591,-0.00202641,0.00519257,0.0 6087317,0.01764921,-0.08295379,0.01469622,0.01326689,-0.00465382,0.000 14556,0.00270880,0.00423268,0.00071666,-0.00000748,0.00004952,0.002495 82,-0.02336485,-0.20825607,-0.00021766,-0.00007194,-0.00041421,-0.0000 9435,-0.00020116,-0.00190239,-0.04894193,0.00078997,0.38356474,0.00107 732,0.00054199,-0.00040100,-0.00098982,-0.00096515,0.00171027,0.004980 55,0.01306863,-0.00561994,-0.13451060,0.08510884,-0.02055102,-0.045228 45,0.01623060,0.00529637,-0.00062866,-0.00224258,0.00234692,0.00030287 ,-0.00012597,0.00020291,-0.00035234,0.00017459,-0.00018518,0.00026415, 0.00008660,-0.00023487,-0.00460166,0.00285519,0.00031939,0.45787251,0. 00020559,-0.00030735,0.00010718,-0.00078068,-0.00072407,0.00286114,0.0 1968777,-0.03371093,0.01145349,0.07914793,-0.13870956,0.01705935,0.011 59184,0.00413985,-0.00244143,-0.00138214,0.00115840,0.00170518,-0.0001 2928,-0.00024140,-0.00003993,-0.00011759,-0.00006103,-0.00030018,0.000 30665,-0.00032331,-0.00013356,0.00318452,0.00014818,0.00118948,-0.0212 3673,0.44668532,-0.00047366,0.00021870,0.00004819,0.00237381,0.0028392 4,0.00390965,-0.00925665,0.01213695,0.00169687,-0.01814454,0.01396403, -0.06254051,0.00642347,-0.00310029,0.00483546,0.00211631,0.00193155,0. 00356209,-0.00016501,0.00023005,-0.00041321,0.00002017,-0.00044131,-0. 00069802,-0.00033098,-0.00009061,-0.00025984,0.00342836,-0.00066024,-0 .00221223,-0.02032292,-0.00535517,0.39966774,-0.00182496,0.00188867,0. 00105218,0.00019870,-0.00001555,-0.00001977,-0.00233199,0.00046012,0.0 0169651,-0.01296539,-0.02641679,0.01546155,-0.03798042,-0.02457564,0.0 0921353,-0.00089459,0.02359723,-0.00809292,-0.00000093,0.00000995,-0.0 0000883,0.00012025,0.00030021,-0.00023477,-0.00004154,-0.00009782,-0.0 0014936,-0.00027297,-0.00053186,0.00007778,-0.00271584,-0.00072478,0.0 0069396,0.05934383,0.00221028,-0.00027881,0.00188196,0.00009115,0.0005 9059,-0.00027425,-0.00057822,0.00040446,0.00222412,-0.01337256,-0.0116 6512,0.01045931,-0.02435873,-0.18525891,0.06526167,0.01072097,-0.03036 713,0.01227701,-0.00003190,0.00001786,0.00005023,0.00000023,-0.0003553 2,-0.00001014,-0.00009829,-0.00030911,-0.00018606,0.00042796,-0.000119 54,-0.00021576,-0.00082767,0.00001018,-0.00036676,0.02505702,0.2271422 5,0.00092790,0.00193882,0.00453293,-0.00010327,-0.00019544,0.00021123, 0.00208527,0.00187648,0.00397653,0.01027283,0.01372978,-0.00235892,0.0 0902195,0.06529214,-0.07109897,-0.00273704,0.00909611,0.00277642,0.000 07511,0.00005379,-0.00000972,-0.00011863,-0.00006988,-0.00029985,-0.00 015271,-0.00018369,-0.00070408,-0.00022834,-0.00003918,-0.00041063,0.0 0054008,-0.00043775,-0.00135214,-0.01926632,-0.09032578,0.06536806,-0. 00809895,-0.01258247,0.00843643,0.00051820,0.00016600,0.00109666,0.000 05645,-0.00025604,0.00019940,-0.00106675,0.00248826,0.00058334,-0.0374 5759,0.00520490,0.00832769,-0.18618237,-0.04558167,0.05428412,0.000033 38,-0.00002704,0.00007003,0.00075713,-0.00022339,-0.00037107,-0.000025 16,-0.00014767,-0.00000526,0.00043337,0.00010295,-0.00046511,-0.000423 01,-0.00012130,0.00008953,-0.00017814,0.00049525,-0.00047900,0.2318877 6,-0.02571460,-0.01703659,0.01554065,0.00042371,-0.00202012,0.00281375 ,0.00003439,0.00010864,0.00008168,0.00184778,-0.00060279,0.00207516,0. 01834097,0.00353942,-0.00379165,-0.04551677,-0.04846657,0.01407957,0.0 0005329,0.00000018,0.00001400,-0.00049826,-0.00069005,-0.00006194,-0.0 0044115,-0.00013811,0.00004496,0.00001888,-0.00004275,-0.00040001,0.00 010076,0.00012022,-0.00017167,0.00077643,-0.00005974,-0.00070438,0.050 43428,0.06533495,0.01385149,0.01231658,-0.00289102,0.00094748,0.002858 78,0.00374012,0.00008040,0.00017876,0.00020223,0.00087118,0.00187758,0 .00450791,0.00298577,-0.00057595,0.00484238,0.05420180,0.01409588,-0.0 6051169,0.00011350,0.00004773,-0.00005026,-0.00026168,-0.00013030,-0.0 0102376,0.00011075,-0.00002998,-0.00030825,-0.00039178,-0.00038318,-0. 00065734,-0.00003217,-0.00012602,-0.00022360,-0.00059965,-0.00063720,- 0.00091146,-0.07183286,-0.02951386,0.05316674,0.00017686,0.00033522,-0 .00018661,-0.00021802,0.00047870,0.00065773,-0.00073911,0.00002444,-0. 00007284,-0.01072853,0.01207150,-0.02043130,-0.00162653,0.00063176,-0. 00012771,0.00037214,-0.00034285,0.00036366,0.00003470,-0.00003364,0.00 002710,0.00000377,-0.00005463,-0.00006991,-0.00003723,0.00001798,-0.00 002837,0.00000366,-0.00021252,-0.00005215,-0.04084765,0.00299629,-0.04 779811,-0.00045585,0.00000994,-0.00016126,-0.00001135,-0.00002591,-0.0 0003207,0.06200057,-0.00007870,0.00001211,-0.00000740,-0.00019731,-0.0 0048838,-0.00043613,0.00133342,-0.00025999,-0.00019769,0.01486325,-0.0 0665593,0.01957758,0.00021190,-0.00045009,0.00036492,-0.00004291,-0.00 019585,-0.00053813,-0.00000558,-0.00003129,0.00007160,0.00003880,0.000 02180,0.00009449,0.00005448,0.00000654,0.00005147,-0.00022299,0.000247 85,-0.00017813,0.00174482,-0.03429717,0.01181785,-0.00002897,0.0002186 1,0.00016602,0.00002637,0.00000798,0.00003496,-0.00722218,0.04124969,0 .00015874,-0.00017391,0.00003815,-0.00006835,-0.00001154,0.00001390,0. 00018754,-0.00026596,0.00001702,-0.01413360,0.01053190,-0.00965246,0.0 0024034,-0.00000697,-0.00022890,-0.00003124,0.00022142,0.00010083,-0.0 0002996,0.00006604,-0.00006657,-0.00009153,0.00006899,-0.00001810,0.00 002471,0.00003403,-0.00000707,-0.00009199,-0.00024649,-0.00003599,-0.0 4090276,0.01378616,-0.19012863,-0.00011146,-0.00013618,0.00015218,-0.0 0003848,-0.00003336,0.00005156,0.04317001,-0.02630766,0.24337783,-0.00 058156,-0.00011219,0.00011150,0.00152479,0.00070312,-0.00058682,-0.003 06080,-0.00360794,0.00285770,-0.04540083,0.00684474,0.01538013,-0.0023 6510,0.00363442,-0.00082124,-0.00127972,0.00015860,0.00001838,-0.00103 549,-0.00071410,-0.00075211,0.00037104,-0.00025781,0.00000544,-0.00025 657,-0.00030967,0.00015267,0.01657746,0.00972700,-0.00245012,-0.171653 04,-0.02349931,0.09886058,0.00038018,0.00041118,-0.00022836,0.00010399 ,0.00027297,-0.00014503,-0.01046185,-0.00406933,0.01664501,0.29249218, -0.00035703,0.00011371,-0.00000414,0.00140462,0.00035162,-0.00013717,- 0.00475317,-0.00207013,0.00144890,0.01312382,0.00589740,-0.00735334,0. 00110746,-0.00044574,-0.00011302,0.00062983,0.00053758,-0.00015773,0.0 0004929,-0.00024212,-0.00189371,0.00006522,-0.00004004,-0.00006018,-0. 00023691,0.00008991,-0.00002817,0.00618467,-0.02876899,0.00305916,-0.0 1872490,-0.05158232,0.01588125,0.00027593,-0.00033105,0.00002028,-0.00 016191,-0.00006429,0.00007047,-0.00865610,0.00130139,0.00743588,0.0805 3208,0.23379424,0.00019945,-0.00006392,0.00003281,-0.00061754,-0.00027 416,0.00016178,0.00127214,0.00096220,-0.00115601,0.01078377,-0.0036902 4,0.00210286,0.00016608,-0.00071150,0.00057521,0.00012055,-0.00005399, 0.00005871,0.00074723,-0.00106630,0.00001205,-0.00012295,0.00007700,-0 .00001956,0.00007990,0.00007140,-0.00012413,-0.00517964,0.00647770,0.0 0391139,0.09378556,0.01392372,-0.09958856,-0.00023782,-0.00003285,-0.0 0008632,-0.00002135,-0.00007578,-0.00002651,0.03011280,0.01132357,-0.0 2926002,-0.13429306,-0.00705399,0.14678335,-0.00003528,0.00029298,0.00 032750,-0.00110685,-0.00168397,0.00078379,-0.03463799,0.00999235,-0.00 565220,-0.00017360,-0.00086191,-0.00048294,0.00008510,0.00059250,-0.00 001826,0.00081423,0.00004989,-0.00016207,-0.00242400,0.00450829,-0.013 52428,-0.00040577,0.00029320,-0.00002150,0.00010130,0.00030071,-0.0003 4489,-0.11288626,0.02959387,-0.00783968,-0.02162816,-0.03372986,-0.001 31550,0.00014472,-0.00049411,0.00014712,-0.00052765,-0.00018763,0.0001 6240,0.00053070,-0.00151802,0.00093775,-0.05652325,-0.03507973,0.01263 681,0.27437197,0.00062553,0.00001589,-0.00021466,-0.00236990,-0.000724 30,0.00058882,0.01163993,0.00477915,-0.00234642,0.00055045,-0.00018976 ,-0.00052620,0.00105216,-0.00138503,0.00035133,-0.00003204,-0.00061068 ,0.00016089,0.00290180,0.00361736,0.00774695,-0.00021381,0.00015235,0. 00007594,0.00055343,0.00023990,0.00010031,0.03165154,-0.04669980,0.005 79125,-0.04080291,-0.02444042,0.01071118,-0.00028992,0.00017305,0.0000 8666,0.00018303,-0.00001445,0.00000272,0.00172367,-0.00068676,0.000784 66,-0.04235062,-0.12409323,-0.00441769,0.02207205,0.25467709,0.0001976 5,-0.00033836,-0.00022672,0.00226709,0.00017823,-0.00124945,-0.0063175 4,-0.00283404,0.00763199,0.00222683,0.00018920,-0.00068998,-0.00043221 ,0.00008986,-0.00037824,0.00060952,0.00001927,-0.00032150,-0.01929274, 0.01196420,-0.02048447,-0.00003946,0.00024883,0.00007123,-0.00017689,0 .00043763,0.00032267,-0.01640882,0.00898667,-0.04318178,-0.00120973,0. 01378308,0.00761035,0.00007462,-0.00014770,0.00036691,-0.00029592,-0.0 0006114,0.00027077,0.00282073,0.00289435,0.00093911,0.01007344,-0.0124 4865,-0.02931928,0.03604311,0.07062738,0.48982452,-0.00005246,-0.00006 423,-0.00005453,0.00010133,0.00029158,-0.00036947,0.00078558,-0.000347 88,0.00063368,-0.00037077,-0.00041565,-0.00023934,0.00001287,-0.000205 76,-0.00010483,-0.00023776,-0.00001582,-0.00001704,-0.00335620,0.00227 473,-0.00124063,0.00015889,-0.00009555,0.00005098,0.00001106,-0.000115 08,0.00023252,0.00378186,-0.00195058,-0.02583008,-0.00124286,0.0009074 5,0.00045801,0.00002762,0.00020024,0.00002779,0.00020485,0.00007339,-0 .00001768,0.00038183,0.00098379,0.00025176,0.00624198,-0.00674014,-0.0 1041803,-0.03951057,-0.00345606,-0.01208414,0.03244748,-0.00023602,0.0 0009548,0.00009671,0.00002512,0.00016165,0.00017856,-0.00028133,0.0005 7562,-0.00077405,-0.00013921,0.00001070,-0.00019326,-0.00003897,0.0001 3817,0.00000055,-0.00011408,0.00019626,-0.00001746,0.00126333,-0.00080 813,0.00112734,0.00007644,-0.00012005,-0.00002016,-0.00011807,-0.00024 062,-0.00005744,0.00033192,0.00439259,0.00920284,0.00238706,0.00054621 ,-0.00074909,0.00005747,-0.00000701,-0.00001293,0.00004831,0.00001037, -0.00004766,0.00058942,0.00066877,0.00027333,-0.00694576,-0.01670710,- 0.01849028,-0.00576451,-0.04216402,-0.10145691,0.00889972,0.05374059,- 0.00016363,0.00009258,0.00017848,-0.00113469,0.00021588,0.00047156,0.0 0351508,0.00185530,-0.00293653,-0.00102649,-0.00053735,0.00093811,0.00 021175,0.00011451,0.00008455,-0.00067135,0.00003587,0.00022911,-0.0011 1488,0.00088356,0.00153021,0.00014638,-0.00023648,-0.00003146,0.000106 05,-0.00041133,-0.00004805,-0.01694616,0.00459232,-0.01903786,0.003585 67,-0.00345075,-0.00514099,0.00001393,0.00018111,-0.00026667,0.0003350 2,0.00009844,-0.00021559,-0.00049460,-0.00046659,-0.00177119,-0.010761 20,-0.01294155,0.00060258,-0.02148084,-0.10031314,-0.41450952,0.047999 99,0.11255876,0.43992921,0.00001245,0.00014081,-0.00006594,-0.00008444 ,0.00015224,-0.00070628,-0.00165634,0.00055238,0.00034256,0.00168283,0 .01933332,0.00430825,-0.00143210,0.00126460,0.00013700,0.00008374,-0.0 0028686,-0.00005821,-0.00010433,0.00001393,-0.00000629,0.00004925,-0.0 0000954,0.00005786,-0.00007104,0.00003218,0.00003792,0.00114230,0.0003 5473,0.00007473,-0.03965259,-0.03578881,-0.01629930,-0.00047332,0.0002 1245,0.00035238,0.00001812,0.00002751,0.00002335,0.00165715,-0.0058782 1,-0.00612461,-0.02304905,-0.03111827,0.00098700,-0.00460786,-0.001430 86,0.00332802,0.00070745,0.00061168,-0.00156586,0.06592612,-0.00028697 ,-0.00003225,0.00007536,0.00029930,-0.00009652,0.00048891,0.00086689,- 0.00025388,-0.00022551,0.00932688,-0.03234534,-0.00700210,0.00060168,- 0.00065131,-0.00028774,-0.00006511,0.00026133,0.00038433,0.00000265,-0 .00003538,0.00007854,0.00006222,-0.00009131,-0.00005770,0.00001933,-0. 00005829,0.00000062,0.00007309,0.00052538,-0.00036434,-0.03721434,-0.1 6867615,-0.05897720,0.00026886,0.00021732,-0.00029413,0.00004193,0.000 05261,-0.00004397,-0.00234814,-0.00063350,-0.00605427,-0.02187149,-0.0 1763347,0.00306659,-0.00182282,-0.00090301,0.00013421,0.00029241,0.000 35934,0.00034566,0.05177376,0.22005660,0.00013818,0.00008776,-0.000070 63,-0.00023530,0.00013144,-0.00015043,-0.00033196,0.00009214,-0.000062 25,0.00107506,0.00021774,0.00443939,0.00045580,-0.00008844,-0.00002328 ,-0.00009625,-0.00024295,-0.00014569,0.00010188,0.00008531,0.00013385, 0.00000295,0.00001787,0.00003194,-0.00000308,0.00000967,0.00003124,-0. 00095229,-0.00035886,-0.00019695,-0.01807694,-0.06319014,-0.05894049,0 .00039618,-0.00003202,0.00011547,0.00002119,0.00003268,0.00001876,-0.0 0768019,-0.01829323,-0.01353557,0.00667945,0.01262195,0.00558860,0.003 65891,0.00046218,-0.00194955,-0.00046361,-0.00019549,0.00116479,0.0152 0725,0.06871406,0.06351058,0.00029336,0.00010027,0.00008976,-0.0027749 7,-0.00060089,0.00046482,-0.01154199,-0.02836791,0.00137106,-0.0020898 6,-0.00056482,0.00080361,0.00004806,-0.00008704,0.00059004,0.00001360, -0.00004715,0.00000376,0.00410869,-0.00089366,-0.00035921,-0.00001643, 0.00004192,-0.00003741,-0.00104992,0.00030736,-0.00012700,-0.03574012, -0.01890759,-0.00325497,-0.00002378,-0.00051688,-0.00035740,-0.0000791 9,-0.00007494,0.00002450,-0.00004231,-0.00001994,-0.00003538,-0.000035 44,0.00000759,0.00000795,-0.00202316,0.00245641,-0.00000090,-0.0015829 7,0.01799154,-0.00138526,-0.00009179,-0.00065207,-0.00055312,-0.000147 85,-0.00002067,0.00010270,0.05277603,0.00016244,-0.00010136,0.00023591 ,-0.00030372,-0.00008259,-0.00018676,-0.01854171,-0.01753654,0.0036263 9,-0.00009651,0.00009064,-0.00010249,-0.00009682,-0.00003600,0.0001610 8,0.00020590,-0.00004805,-0.00001479,-0.00167771,-0.00813287,-0.009597 12,-0.00001348,0.00008923,-0.00002868,0.00011788,0.00045489,-0.0001474 0,-0.02379122,-0.20592598,-0.02834661,-0.00015808,0.00026512,0.0001797 9,-0.00001037,-0.00002257,0.00000328,-0.00008956,-0.00003853,0.0000049 2,0.00001740,-0.00003478,0.00003394,0.00145389,-0.00010942,0.00002947, 0.01344693,-0.02173999,0.00773099,-0.00051668,-0.00085004,-0.00261310, 0.00004286,-0.00006240,-0.00007179,0.02984875,0.25382151,-0.00010211,- 0.00016350,-0.00009787,0.00020314,0.00025594,-0.00003820,0.00560740,0. 00949782,0.00390830,0.00083203,-0.00009405,-0.00008121,0.00022324,0.00 010252,-0.00032998,-0.00019773,0.00012299,-0.00002506,-0.00199674,-0.0 2139535,-0.00894990,0.00002087,-0.00000180,0.00004308,-0.00007115,-0.0 0001717,0.00046792,-0.00356438,-0.02768254,-0.03737467,-0.00025103,-0. 00039420,0.00016633,0.00004065,0.00002927,-0.00000068,0.00006580,0.000 03303,0.00001957,-0.00001717,0.00002833,0.00001356,-0.00074560,0.00165 710,-0.00025010,-0.00385466,0.01032410,0.00527831,0.00118441,-0.001423 37,-0.00117337,-0.00002951,0.00001844,0.00004049,0.00265245,0.02910265 ,0.03838298||0.00003611,0.00004164,-0.00003179,-0.00006821,0.00001198, 0.00001011,0.00002195,-0.00003294,0.00001323,0.00003432,0.00004828,-0. 00001596,-0.00005945,-0.00000851,0.00000882,0.00001909,-0.00005421,0.0 0002163,-0.00000531,-0.00000638,0.00000751,-0.00000570,-0.00000306,0.0 0000595,0.00001166,0.00000182,0.00000418,-0.00001818,0.00001498,-0.000 02601,-0.00000626,-0.00003995,0.00000638,0.00000616,0.00000172,-0.0000 0470,-0.00000362,0.00000644,-0.00000596,0.00000063,0.00001450,-0.00000 853,0.00003339,0.00005695,0.00002072,-0.00000270,-0.00005279,0.0000276 9,-0.00000403,-0.00000980,-0.00003683,0.00000009,0.00001493,-0.0000017 7,0.00001006,-0.00000559,0.00000532|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:01:27 2017.