Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7088. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.28117 -1.3011 0.00026 C -3.18643 -0.07598 0.00026 C -3.9043 1.14788 0.00063 C -5.99722 -0.07946 0.0005 H -1.21736 -1.00095 0.00002 H -5.8419 -2.24745 0.00018 C -1.76471 -0.04644 0. C -3.18155 2.37261 0.00075 H -7.09686 -0.10583 0.0006 H -3.74601 3.31715 0.00101 H -2.20785 2.37266 0.00055 H -1.2881 0.80264 0.00001 C -5.26554 0.96066 0.95205 H -5.73705 1.70079 0.33984 C -3.91974 -1.37905 1.71228 H -3.44447 -2.27085 1.36055 O -5.85983 0.1726 3.06216 S -4.27275 -0.87363 3.38211 O -5.11213 -1.46721 4.43227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.416 estimate D2E/DX2 ! ! R2 R(1,6) 1.1 estimate D2E/DX2 ! ! R3 R(1,15) 2.1887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 estimate D2E/DX2 ! ! R5 R(2,7) 1.422 estimate D2E/DX2 ! ! R6 R(2,15) 2.273 estimate D2E/DX2 ! ! R7 R(3,8) 1.4221 estimate D2E/DX2 ! ! R8 R(3,13) 1.6713 estimate D2E/DX2 ! ! R9 R(4,9) 1.1 estimate D2E/DX2 ! ! R10 R(4,13) 1.5883 estimate D2E/DX2 ! ! R11 R(5,7) 1.1003 estimate D2E/DX2 ! ! R12 R(7,12) 0.9737 estimate D2E/DX2 ! ! R13 R(8,10) 1.1003 estimate D2E/DX2 ! ! R14 R(8,11) 0.9737 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 2.3295 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,18) 1.78 estimate D2E/DX2 ! ! R19 R(17,18) 1.9276 estimate D2E/DX2 ! ! R20 R(18,19) 1.4696 estimate D2E/DX2 ! ! A1 A(4,1,6) 118.976 estimate D2E/DX2 ! ! A2 A(4,1,15) 110.19 estimate D2E/DX2 ! ! A3 A(6,1,15) 106.6483 estimate D2E/DX2 ! ! A4 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A5 A(3,2,15) 109.3333 estimate D2E/DX2 ! ! A6 A(7,2,15) 109.5476 estimate D2E/DX2 ! ! A7 A(2,3,8) 119.0596 estimate D2E/DX2 ! ! A8 A(2,3,13) 108.3976 estimate D2E/DX2 ! ! A9 A(8,3,13) 120.6889 estimate D2E/DX2 ! ! A10 A(1,4,9) 119.0027 estimate D2E/DX2 ! ! A11 A(1,4,13) 109.3977 estimate D2E/DX2 ! ! A12 A(9,4,13) 118.4363 estimate D2E/DX2 ! ! A13 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A14 A(2,7,12) 120.4968 estimate D2E/DX2 ! ! A15 A(5,7,12) 120.8623 estimate D2E/DX2 ! ! A16 A(3,8,10) 118.5913 estimate D2E/DX2 ! ! A17 A(3,8,11) 120.5491 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.8596 estimate D2E/DX2 ! ! A19 A(3,13,4) 96.1723 estimate D2E/DX2 ! ! A20 A(3,13,14) 87.4618 estimate D2E/DX2 ! ! A21 A(3,13,17) 139.5808 estimate D2E/DX2 ! ! A22 A(4,13,14) 84.6753 estimate D2E/DX2 ! ! A23 A(4,13,17) 101.7482 estimate D2E/DX2 ! ! A24 A(14,13,17) 129.7802 estimate D2E/DX2 ! ! A25 A(1,15,2) 65.8655 estimate D2E/DX2 ! ! A26 A(1,15,16) 92.8 estimate D2E/DX2 ! ! A27 A(1,15,18) 126.8923 estimate D2E/DX2 ! ! A28 A(2,15,16) 94.9864 estimate D2E/DX2 ! ! A29 A(2,15,18) 127.4284 estimate D2E/DX2 ! ! A30 A(16,15,18) 129.28 estimate D2E/DX2 ! ! A31 A(13,17,18) 97.1183 estimate D2E/DX2 ! ! A32 A(15,18,17) 99.3046 estimate D2E/DX2 ! ! A33 A(15,18,19) 131.9858 estimate D2E/DX2 ! ! A34 A(17,18,19) 82.39 estimate D2E/DX2 ! ! D1 D(6,1,4,9) 0.0003 estimate D2E/DX2 ! ! D2 D(6,1,4,13) 140.5723 estimate D2E/DX2 ! ! D3 D(15,1,4,9) -123.543 estimate D2E/DX2 ! ! D4 D(15,1,4,13) 17.029 estimate D2E/DX2 ! ! D5 D(4,1,15,2) -77.1702 estimate D2E/DX2 ! ! D6 D(4,1,15,16) -171.3821 estimate D2E/DX2 ! ! D7 D(4,1,15,18) 42.5931 estimate D2E/DX2 ! ! D8 D(6,1,15,2) 152.3857 estimate D2E/DX2 ! ! D9 D(6,1,15,16) 58.1737 estimate D2E/DX2 ! ! D10 D(6,1,15,18) -87.851 estimate D2E/DX2 ! ! D11 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D12 D(7,2,3,13) -143.1451 estimate D2E/DX2 ! ! D13 D(15,2,3,8) 127.0363 estimate D2E/DX2 ! ! D14 D(15,2,3,13) -16.1079 estimate D2E/DX2 ! ! D15 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D16 D(3,2,7,12) -0.0042 estimate D2E/DX2 ! ! D17 D(15,2,7,5) 53.0451 estimate D2E/DX2 ! ! D18 D(15,2,7,12) -126.9409 estimate D2E/DX2 ! ! D19 D(3,2,15,1) 75.895 estimate D2E/DX2 ! ! D20 D(3,2,15,16) 166.7339 estimate D2E/DX2 ! ! D21 D(3,2,15,18) -43.1472 estimate D2E/DX2 ! ! D22 D(7,2,15,1) -151.785 estimate D2E/DX2 ! ! D23 D(7,2,15,16) -60.9461 estimate D2E/DX2 ! ! D24 D(7,2,15,18) 89.1728 estimate D2E/DX2 ! ! D25 D(2,3,8,10) 179.9984 estimate D2E/DX2 ! ! D26 D(2,3,8,11) 0.0014 estimate D2E/DX2 ! ! D27 D(13,3,8,10) -41.4416 estimate D2E/DX2 ! ! D28 D(13,3,8,11) 138.5615 estimate D2E/DX2 ! ! D29 D(2,3,13,4) -67.1797 estimate D2E/DX2 ! ! D30 D(2,3,13,14) -151.5426 estimate D2E/DX2 ! ! D31 D(2,3,13,17) 49.106 estimate D2E/DX2 ! ! D32 D(8,3,13,4) 150.3868 estimate D2E/DX2 ! ! D33 D(8,3,13,14) 66.0238 estimate D2E/DX2 ! ! D34 D(8,3,13,17) -93.3276 estimate D2E/DX2 ! ! D35 D(1,4,13,3) 68.0176 estimate D2E/DX2 ! ! D36 D(1,4,13,14) 154.8753 estimate D2E/DX2 ! ! D37 D(1,4,13,17) -75.5574 estimate D2E/DX2 ! ! D38 D(9,4,13,3) -151.1564 estimate D2E/DX2 ! ! D39 D(9,4,13,14) -64.2987 estimate D2E/DX2 ! ! D40 D(9,4,13,17) 65.2685 estimate D2E/DX2 ! ! D41 D(3,13,17,18) -18.6363 estimate D2E/DX2 ! ! D42 D(4,13,17,18) 95.793 estimate D2E/DX2 ! ! D43 D(14,13,17,18) -171.3518 estimate D2E/DX2 ! ! D44 D(1,15,18,17) -16.0855 estimate D2E/DX2 ! ! D45 D(1,15,18,19) 72.0182 estimate D2E/DX2 ! ! D46 D(2,15,18,17) 69.9393 estimate D2E/DX2 ! ! D47 D(2,15,18,19) 158.043 estimate D2E/DX2 ! ! D48 D(16,15,18,17) -149.9409 estimate D2E/DX2 ! ! D49 D(16,15,18,19) -61.8372 estimate D2E/DX2 ! ! D50 D(13,17,18,15) -32.6702 estimate D2E/DX2 ! ! D51 D(13,17,18,19) -164.1227 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.281172 -1.301104 0.000263 2 6 0 -3.186433 -0.075983 0.000263 3 6 0 -3.904303 1.147883 0.000633 4 6 0 -5.997224 -0.079465 0.000497 5 1 0 -1.217360 -1.000948 0.000020 6 1 0 -5.841903 -2.247450 0.000183 7 6 0 -1.764706 -0.046440 0.000000 8 6 0 -3.181553 2.372609 0.000748 9 1 0 -7.096861 -0.105832 0.000599 10 1 0 -3.746009 3.317150 0.001008 11 1 0 -2.207853 2.372658 0.000554 12 1 0 -1.288100 0.802641 0.000011 13 6 0 -5.265545 0.960665 0.952046 14 1 0 -5.737050 1.700789 0.339839 15 6 0 -3.919740 -1.379050 1.712278 16 1 0 -3.444470 -2.270851 1.360555 17 8 0 -5.859829 0.172599 3.062157 18 16 0 -4.272745 -0.873632 3.382110 19 8 0 -5.112129 -1.467208 4.432266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.426696 0.000000 3 C 2.809503 1.418868 0.000000 4 C 1.416027 2.810793 2.426253 0.000000 5 H 4.074882 2.175502 3.440514 4.867877 0.000000 6 H 1.099995 3.430275 3.909294 2.173542 4.789589 7 C 3.733593 1.422034 2.450364 4.232647 1.100306 8 C 4.231379 2.448597 1.422083 3.733721 3.903709 9 H 2.173799 3.910542 3.429902 1.099953 5.947249 10 H 4.866723 3.438965 2.175035 4.074919 5.004002 11 H 4.789761 2.636941 2.092371 4.513561 3.516005 12 H 4.513354 2.091805 2.638884 4.791029 1.804976 13 C 2.453922 2.510624 1.671292 1.588291 4.598051 14 H 3.055241 3.126960 1.944152 1.830887 5.276596 15 C 2.188737 2.273042 3.052107 2.989156 3.221435 16 H 2.482796 2.595077 3.707908 3.628841 2.902366 17 O 3.447004 4.072350 3.761408 3.075090 5.683873 18 S 3.554792 3.640496 3.956850 3.878123 4.559619 19 O 4.438335 5.028565 5.285539 4.727558 5.918736 6 7 8 9 10 6 H 0.000000 7 C 4.633355 0.000000 8 C 5.331267 2.803436 0.000000 9 H 2.482226 5.332486 4.633822 0.000000 10 H 5.946221 3.903755 1.100349 4.790096 0.000000 11 H 5.878070 2.459352 0.973700 5.481360 1.804990 12 H 5.480892 0.973700 2.459667 5.879373 3.516258 13 C 3.395619 3.765172 2.691018 2.323012 2.960825 14 H 3.964209 4.352909 2.663999 2.286492 2.586827 15 C 2.716634 3.058091 4.189177 3.826882 5.001292 16 H 2.756600 3.101729 4.845609 4.458335 5.758911 17 O 3.902902 5.118087 4.624439 3.313745 4.871045 18 S 3.973294 4.291058 4.812733 4.472110 5.410357 19 O 4.559025 5.733133 6.173303 5.043033 6.662763 11 12 13 14 15 11 H 0.000000 12 H 1.819587 0.000000 13 C 3.499791 4.092848 0.000000 14 H 3.608567 4.551408 1.070000 0.000000 15 C 4.464960 3.823240 2.804177 3.830355 0.000000 16 H 4.994096 3.993415 3.731740 4.698054 1.070000 17 O 5.248867 5.538447 2.329547 3.124333 2.827319 18 S 5.122216 4.812130 3.202422 4.245851 1.780000 19 O 6.543658 6.278559 4.246179 5.212936 2.971178 16 17 18 19 16 H 0.000000 17 O 3.834039 0.000000 18 S 2.593250 1.927642 0.000000 19 O 3.586411 2.263895 1.469600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372566 0.999457 1.829159 2 6 0 -1.677960 -0.632672 0.595889 3 6 0 -1.951088 0.340710 -0.399658 4 6 0 -0.645496 1.970631 0.835448 5 1 0 -1.994628 -2.690039 1.228162 6 1 0 0.247980 1.280563 2.692809 7 6 0 -2.212492 -1.942409 0.450822 8 6 0 -2.753093 -0.020378 -1.517122 9 1 0 -0.230602 2.982792 0.950735 10 1 0 -2.960082 0.740515 -2.284563 11 1 0 -3.110338 -0.922462 -1.599054 12 1 0 -2.759593 -2.170060 -0.321802 13 6 0 -0.589169 1.288898 -0.597987 14 1 0 -1.243138 2.083309 -0.891478 15 6 0 0.567082 -0.759963 0.928007 16 1 0 0.495272 -1.326725 1.832730 17 8 0 1.705696 1.051321 -0.920382 18 16 0 1.845007 -0.772154 -0.311008 19 8 0 3.274767 -0.437455 -0.251963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4634330 0.6818067 0.6243456 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 326.1477380725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.685432296658 A.U. after 32 cycles NFock= 31 Conv=0.50D-08 -V/T= 1.0208 ********************************************************************** 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 -- -1.11850 -1.07187 -0.99636 -0.93518 -0.89552 Alpha occ. eigenvalues -- -0.86035 -0.85451 -0.80955 -0.71833 -0.67625 Alpha occ. eigenvalues -- -0.62991 -0.61825 -0.59173 -0.54471 -0.53562 Alpha occ. eigenvalues -- -0.52803 -0.52000 -0.49498 -0.47358 -0.47278 Alpha occ. eigenvalues -- -0.42259 -0.40900 -0.39744 -0.38835 -0.36357 Alpha occ. eigenvalues -- -0.35446 -0.35233 -0.33235 -0.31548 Alpha virt. eigenvalues -- -0.09582 -0.07279 -0.04216 -0.03037 0.00764 Alpha virt. eigenvalues -- 0.01351 0.02759 0.03868 0.08642 0.09122 Alpha virt. eigenvalues -- 0.10960 0.14142 0.15121 0.16262 0.17642 Alpha virt. eigenvalues -- 0.18696 0.19046 0.19552 0.20018 0.20127 Alpha virt. eigenvalues -- 0.20595 0.21271 0.21396 0.22211 0.22997 Alpha virt. eigenvalues -- 0.23512 0.24504 0.27116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.077648 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.848361 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.105479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.300381 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826931 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853519 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.392358 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.244863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.814460 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834572 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854053 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840294 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 3.868530 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836878 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.413935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852609 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.579011 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.849310 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.606808 Mulliken charges: 1 1 C -0.077648 2 C 0.151639 3 C -0.105479 4 C -0.300381 5 H 0.173069 6 H 0.146481 7 C -0.392358 8 C -0.244863 9 H 0.185540 10 H 0.165428 11 H 0.145947 12 H 0.159706 13 C 0.131470 14 H 0.163122 15 C -0.413935 16 H 0.147391 17 O -0.579011 18 S 1.150690 19 O -0.606808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068833 2 C 0.151639 3 C -0.105479 4 C -0.114841 7 C -0.059583 8 C 0.066512 13 C 0.294593 15 C -0.266544 17 O -0.579011 18 S 1.150690 19 O -0.606808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0056 Y= -2.4945 Z= 1.6316 Tot= 6.7046 N-N= 3.261477380725D+02 E-N=-5.826740370878D+02 KE=-3.288747227307D+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 -0.038075406 0.051946287 0.083861634 2 6 0.092600964 -0.015390131 0.065764916 3 6 0.012786405 0.038819233 0.105990380 4 6 0.065662323 -0.080917357 0.093207905 5 1 -0.002048029 0.011336674 0.005459640 6 1 0.026575868 0.005534044 -0.016785232 7 6 -0.116265021 -0.088891098 0.000518306 8 6 -0.115310455 -0.051661054 -0.001820584 9 1 0.011333834 0.010129081 -0.016514291 10 1 0.007382529 -0.006749843 0.005465003 11 1 0.056072584 0.008945953 -0.014326571 12 1 0.033703284 0.043545977 -0.013309129 13 6 -0.016878477 -0.045669706 -0.128684002 14 1 -0.030262151 0.056617470 0.046921804 15 6 -0.023621841 0.022650626 -0.106532673 16 1 -0.001828239 0.007278321 0.006886133 17 8 0.099327222 0.004187277 -0.082470017 18 16 -0.084310861 0.049583862 -0.025767287 19 8 0.023155467 -0.021295618 -0.007865935 ------------------------------------------------------------------- Cartesian Forces: Max 0.128684002 RMS 0.054347000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091119776 RMS 0.027723413 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00848 0.00976 0.01073 0.01565 0.01779 Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.02087 Eigenvalues --- 0.02663 0.02767 0.03211 0.03804 0.05354 Eigenvalues --- 0.05565 0.06026 0.06569 0.08467 0.09163 Eigenvalues --- 0.09661 0.11720 0.11905 0.12427 0.13064 Eigenvalues --- 0.14442 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16706 0.17804 0.18476 0.19435 0.19925 Eigenvalues --- 0.21211 0.24169 0.26990 0.33644 0.33648 Eigenvalues --- 0.33683 0.33687 0.37065 0.37230 0.37230 Eigenvalues --- 0.42032 0.42148 0.42156 0.52628 0.52628 Eigenvalues --- 0.87694 RFO step: Lambda=-2.13197703D-01 EMin= 8.48191324D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04740785 RMS(Int)= 0.00067122 Iteration 2 RMS(Cart)= 0.00094511 RMS(Int)= 0.00024067 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00024067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67590 -0.07203 0.00000 -0.05099 -0.05092 2.62498 R2 2.07869 -0.01831 0.00000 -0.01402 -0.01402 2.06467 R3 4.13611 -0.07588 0.00000 -0.12160 -0.12161 4.01450 R4 2.68127 0.02247 0.00000 0.01728 0.01730 2.69857 R5 2.68725 -0.08530 0.00000 -0.05660 -0.05660 2.63065 R6 4.29543 -0.07664 0.00000 -0.12088 -0.12083 4.17460 R7 2.68735 -0.06896 0.00000 -0.04576 -0.04576 2.64158 R8 3.15828 -0.06529 0.00000 -0.06568 -0.06573 3.09255 R9 2.07861 -0.01157 0.00000 -0.00886 -0.00886 2.06975 R10 3.00144 -0.04840 0.00000 -0.04610 -0.04611 2.95533 R11 2.07928 -0.01085 0.00000 -0.00832 -0.00832 2.07096 R12 1.84003 0.05447 0.00000 0.03103 0.03103 1.87105 R13 2.07936 -0.00958 0.00000 -0.00734 -0.00734 2.07202 R14 1.84003 0.05608 0.00000 0.03194 0.03194 1.87197 R15 2.02201 0.02565 0.00000 0.01845 0.01845 2.04046 R16 4.40221 -0.09112 0.00000 -0.13831 -0.13815 4.26405 R17 2.02201 -0.00914 0.00000 -0.00658 -0.00658 2.01543 R18 3.36371 -0.03338 0.00000 -0.03183 -0.03202 3.33169 R19 3.64272 -0.06517 0.00000 -0.06774 -0.06782 3.57490 R20 2.77714 -0.01025 0.00000 -0.00396 -0.00396 2.77318 A1 2.07652 0.01214 0.00000 0.01624 0.01621 2.09273 A2 1.92318 0.00632 0.00000 0.00577 0.00581 1.92899 A3 1.86136 -0.00727 0.00000 -0.00224 -0.00232 1.85905 A4 2.08050 0.03560 0.00000 0.03846 0.03860 2.11910 A5 1.90823 -0.00514 0.00000 -0.00422 -0.00443 1.90380 A6 1.91197 -0.01710 0.00000 -0.01374 -0.01379 1.89818 A7 2.07798 0.01695 0.00000 0.01744 0.01762 2.09560 A8 1.89189 0.00583 0.00000 0.01114 0.01074 1.90263 A9 2.10642 -0.01227 0.00000 -0.01140 -0.01151 2.09491 A10 2.07699 -0.00928 0.00000 -0.00382 -0.00381 2.07318 A11 1.90935 0.02228 0.00000 0.02194 0.02171 1.93106 A12 2.06710 -0.00029 0.00000 0.00089 0.00069 2.06780 A13 2.07068 0.00040 0.00000 0.00045 0.00044 2.07111 A14 2.10307 0.00723 0.00000 0.00816 0.00815 2.11121 A15 2.10944 -0.00763 0.00000 -0.00861 -0.00863 2.10082 A16 2.06981 -0.00150 0.00000 -0.00169 -0.00171 2.06810 A17 2.10398 0.00897 0.00000 0.01013 0.01011 2.11409 A18 2.10940 -0.00748 0.00000 -0.00844 -0.00846 2.10094 A19 1.67852 0.03634 0.00000 0.03431 0.03353 1.71206 A20 1.52650 0.03794 0.00000 0.05105 0.05010 1.57660 A21 2.43614 -0.02705 0.00000 -0.03497 -0.03498 2.40116 A22 1.47786 0.04521 0.00000 0.06145 0.06088 1.53875 A23 1.77584 -0.03191 0.00000 -0.02904 -0.02878 1.74706 A24 2.26509 -0.01941 0.00000 -0.02920 -0.02925 2.23584 A25 1.14957 0.02496 0.00000 0.03192 0.03209 1.18166 A26 1.61967 0.00741 0.00000 0.00445 0.00453 1.62419 A27 2.21469 -0.01829 0.00000 -0.01821 -0.01829 2.19640 A28 1.65783 0.00001 0.00000 0.00075 0.00075 1.65857 A29 2.22405 -0.01061 0.00000 -0.01562 -0.01567 2.20838 A30 2.25636 0.00628 0.00000 0.00854 0.00853 2.26489 A31 1.69503 0.02816 0.00000 0.03119 0.03148 1.72652 A32 1.73319 -0.01190 0.00000 -0.00970 -0.00987 1.72332 A33 2.30359 -0.02224 0.00000 -0.02460 -0.02462 2.27896 A34 1.43798 0.02334 0.00000 0.03206 0.03238 1.47036 D1 0.00001 0.00148 0.00000 0.00164 0.00166 0.00166 D2 2.45345 0.01857 0.00000 0.02699 0.02704 2.48049 D3 -2.15623 -0.00390 0.00000 -0.01360 -0.01389 -2.17012 D4 0.29721 0.01319 0.00000 0.01175 0.01150 0.30871 D5 -1.34687 0.00259 0.00000 0.00252 0.00275 -1.34412 D6 -2.99118 0.00549 0.00000 0.00317 0.00323 -2.98795 D7 0.74339 0.00608 0.00000 0.00395 0.00394 0.74733 D8 2.65963 -0.01203 0.00000 -0.02067 -0.02053 2.63910 D9 1.01532 -0.00914 0.00000 -0.02002 -0.02005 0.99527 D10 -1.53329 -0.00855 0.00000 -0.01924 -0.01934 -1.55263 D11 -0.00001 0.00026 0.00000 -0.00008 0.00001 0.00000 D12 -2.49835 -0.00849 0.00000 -0.01824 -0.01853 -2.51688 D13 2.21720 0.00145 0.00000 0.00929 0.00960 2.22680 D14 -0.28114 -0.00729 0.00000 -0.00887 -0.00894 -0.29008 D15 3.14128 -0.00155 0.00000 -0.00212 -0.00216 3.13912 D16 -0.00007 -0.00711 0.00000 -0.01226 -0.01231 -0.01238 D17 0.92581 -0.00842 0.00000 -0.01604 -0.01600 0.90982 D18 -2.21554 -0.01399 0.00000 -0.02619 -0.02614 -2.24168 D19 1.32462 -0.01886 0.00000 -0.01235 -0.01244 1.31218 D20 2.91006 -0.00870 0.00000 -0.00523 -0.00525 2.90480 D21 -0.75306 -0.01233 0.00000 -0.01074 -0.01065 -0.76371 D22 -2.64915 0.01065 0.00000 0.02438 0.02425 -2.62490 D23 -1.06371 0.02081 0.00000 0.03151 0.03143 -1.03228 D24 1.55636 0.01717 0.00000 0.02600 0.02603 1.58239 D25 3.14156 -0.00423 0.00000 -0.00622 -0.00614 3.13542 D26 0.00003 0.00212 0.00000 0.00535 0.00543 0.00546 D27 -0.72329 0.01421 0.00000 0.02441 0.02433 -0.69896 D28 2.41835 0.02056 0.00000 0.03599 0.03590 2.45426 D29 -1.17251 0.03558 0.00000 0.04415 0.04467 -1.12784 D30 -2.64492 -0.01225 0.00000 -0.02163 -0.02217 -2.66708 D31 0.85706 0.01210 0.00000 0.01721 0.01731 0.87437 D32 2.62474 0.01376 0.00000 0.01285 0.01344 2.63818 D33 1.15233 -0.03407 0.00000 -0.05292 -0.05340 1.09893 D34 -1.62887 -0.00972 0.00000 -0.01408 -0.01392 -1.64279 D35 1.18713 -0.02248 0.00000 -0.03272 -0.03352 1.15361 D36 2.70308 0.01738 0.00000 0.02244 0.02263 2.72572 D37 -1.31873 0.00462 0.00000 0.00294 0.00261 -1.31612 D38 -2.63818 -0.00961 0.00000 -0.00972 -0.01028 -2.64845 D39 -1.12222 0.03026 0.00000 0.04544 0.04587 -1.07635 D40 1.13915 0.01749 0.00000 0.02594 0.02585 1.16500 D41 -0.32526 -0.01159 0.00000 -0.01620 -0.01619 -0.34145 D42 1.67190 -0.01387 0.00000 -0.02402 -0.02352 1.64838 D43 -2.99065 0.01426 0.00000 0.02559 0.02511 -2.96554 D44 -0.28074 -0.01189 0.00000 -0.02214 -0.02205 -0.30280 D45 1.25696 0.00603 0.00000 0.00921 0.00912 1.26608 D46 1.22067 0.00357 0.00000 -0.00011 0.00000 1.22067 D47 2.75837 0.02149 0.00000 0.03124 0.03118 2.78955 D48 -2.61696 -0.00601 0.00000 -0.01390 -0.01382 -2.63078 D49 -1.07926 0.01192 0.00000 0.01745 0.01736 -1.06190 D50 -0.57020 -0.00272 0.00000 0.00033 0.00042 -0.56978 D51 -2.86448 0.01709 0.00000 0.02173 0.02167 -2.84281 Item Value Threshold Converged? Maximum Force 0.091120 0.000450 NO RMS Force 0.027723 0.000300 NO Maximum Displacement 0.167824 0.001800 NO RMS Displacement 0.047360 0.001200 NO Predicted change in Energy=-8.288179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.266908 -1.290564 0.032991 2 6 0 -3.179478 -0.076172 0.021841 3 6 0 -3.905930 1.153266 0.023478 4 6 0 -5.975716 -0.095938 0.031021 5 1 0 -1.275961 -1.065689 0.027242 6 1 0 -5.803476 -2.242295 0.038223 7 6 0 -1.787553 -0.096524 0.026352 8 6 0 -3.220719 2.371657 0.029720 9 1 0 -7.070365 -0.132183 0.036390 10 1 0 -3.804213 3.299959 0.024896 11 1 0 -2.230593 2.402359 0.028446 12 1 0 -1.265762 0.744923 0.020312 13 6 0 -5.260594 0.970882 0.923354 14 1 0 -5.755707 1.736202 0.344527 15 6 0 -3.913906 -1.351084 1.669672 16 1 0 -3.439838 -2.239685 1.318797 17 8 0 -5.807623 0.202897 2.973349 18 16 0 -4.264776 -0.835847 3.318850 19 8 0 -5.095867 -1.457131 4.356570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415003 0.000000 3 C 2.797259 1.428024 0.000000 4 C 1.389080 2.796323 2.417557 0.000000 5 H 3.997282 2.145356 3.441005 4.798763 0.000000 6 H 1.092576 3.402605 3.889824 2.153269 4.677918 7 C 3.678544 1.392081 2.459574 4.188165 1.095905 8 C 4.195088 2.448189 1.397866 3.698518 3.949359 9 H 2.143435 3.891318 3.415582 1.095263 5.869126 10 H 4.817929 3.433448 2.149102 4.030828 5.044893 11 H 4.780891 2.653967 2.089740 4.501937 3.597038 12 H 4.489158 2.082428 2.671561 4.784436 1.810654 13 C 2.430416 2.498017 1.636507 1.563893 4.563764 14 H 3.081768 3.166352 1.965850 1.871745 5.293335 15 C 2.124383 2.209102 2.996963 2.917470 3.120541 16 H 2.427409 2.535877 3.661586 3.561558 2.780062 17 O 3.341931 3.961871 3.636121 2.962237 5.552010 18 S 3.465243 3.553202 3.865853 3.779497 4.452024 19 O 4.330167 4.936545 5.196712 4.619238 5.786881 6 7 8 9 10 6 H 0.000000 7 C 4.553252 0.000000 8 C 5.287651 2.854101 0.000000 9 H 2.461216 5.282942 4.592280 0.000000 10 H 5.891842 3.950066 1.096464 4.737877 0.000000 11 H 5.859897 2.537855 0.990603 5.463274 1.811624 12 H 5.432737 0.990119 2.543267 5.870519 3.601661 13 C 3.376786 3.742457 2.630940 2.297549 2.890134 14 H 3.990557 4.382508 2.632313 2.305242 2.521077 15 C 2.650728 2.965771 4.126591 3.757202 4.934523 16 H 2.688245 2.998933 4.793142 4.389403 5.700404 17 O 3.820202 4.993536 4.478900 3.214424 4.722162 18 S 3.886928 4.186141 4.711317 4.375045 5.307272 19 O 4.445820 5.616671 6.074326 4.931337 6.562140 11 12 13 14 15 11 H 0.000000 12 H 1.917827 0.000000 13 C 3.468558 4.101856 0.000000 14 H 3.601403 4.609486 1.079765 0.000000 15 C 4.428939 3.758496 2.786052 3.831394 0.000000 16 H 4.967480 3.914148 3.712043 4.703205 1.066520 17 O 5.128862 5.444512 2.256439 3.043751 2.774995 18 S 5.044862 4.730039 3.161380 4.205343 1.763056 19 O 6.468240 6.190467 4.208249 5.170035 2.937295 16 17 18 19 16 H 0.000000 17 O 3.782876 0.000000 18 S 2.579049 1.891755 0.000000 19 O 3.547237 2.274993 1.467505 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316831 0.901032 1.844214 2 6 0 -1.636642 -0.669866 0.570394 3 6 0 -1.915912 0.354249 -0.384828 4 6 0 -0.590019 1.899766 0.918232 5 1 0 -1.892336 -2.711629 1.177333 6 1 0 0.309576 1.119610 2.712293 7 6 0 -2.136765 -1.960052 0.418126 8 6 0 -2.706649 0.072644 -1.502622 9 1 0 -0.166133 2.897018 1.077635 10 1 0 -2.909569 0.879726 -2.216537 11 1 0 -3.086208 -0.830913 -1.646894 12 1 0 -2.709204 -2.196632 -0.354324 13 6 0 -0.601405 1.317680 -0.533252 14 1 0 -1.232418 2.144693 -0.822676 15 6 0 0.546650 -0.786975 0.886071 16 1 0 0.482045 -1.389734 1.763552 17 8 0 1.614810 1.070128 -0.877674 18 16 0 1.791381 -0.741316 -0.361697 19 8 0 3.221138 -0.422871 -0.272482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4838726 0.7109635 0.6509966 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 329.1399512578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021558 -0.004832 -0.000013 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.598454476378 A.U. after 21 cycles NFock= 20 Conv=0.43D-08 -V/T= 1.0181 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 -0.024695083 0.032599122 0.090256983 2 6 0.068877996 -0.018276460 0.074351483 3 6 0.007880297 0.023684673 0.102628266 4 6 0.053954084 -0.062522609 0.085386414 5 1 0.000857395 0.009030678 0.006228113 6 1 0.024284180 0.002045246 -0.017386878 7 6 -0.094225464 -0.070287219 -0.001802141 8 6 -0.091842023 -0.041019633 -0.004409153 9 1 0.006659409 0.010835905 -0.017977768 10 1 0.007188188 -0.003357286 0.006039584 11 1 0.046884878 0.009520019 -0.013837472 12 1 0.031042735 0.035363594 -0.013995950 13 6 -0.021803788 -0.042730257 -0.110351299 14 1 -0.026487996 0.047807180 0.047831442 15 6 -0.028283038 0.023346649 -0.127115556 16 1 0.000797786 0.004006957 0.008531965 17 8 0.093497718 0.011129642 -0.087873495 18 16 -0.074041149 0.050342208 -0.020130465 19 8 0.019453874 -0.021518411 -0.006374073 ------------------------------------------------------------------- Cartesian Forces: Max 0.127115556 RMS 0.049449716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097909252 RMS 0.025073726 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.70D-02 DEPred=-8.29D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0061D+00 Trust test= 1.05D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08632919 RMS(Int)= 0.01006607 Iteration 2 RMS(Cart)= 0.01168687 RMS(Int)= 0.00150062 Iteration 3 RMS(Cart)= 0.00002626 RMS(Int)= 0.00150050 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00150050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 -0.04921 -0.10184 0.00000 -0.10138 2.52360 R2 2.06467 -0.01379 -0.02804 0.00000 -0.02804 2.03663 R3 4.01450 -0.07964 -0.24322 0.00000 -0.24317 3.77133 R4 2.69857 0.01806 0.03461 0.00000 0.03461 2.73318 R5 2.63065 -0.06197 -0.11321 0.00000 -0.11321 2.51745 R6 4.17460 -0.07947 -0.24166 0.00000 -0.24137 3.93323 R7 2.64158 -0.04895 -0.09153 0.00000 -0.09153 2.55006 R8 3.09255 -0.05575 -0.13147 0.00000 -0.13190 2.96065 R9 2.06975 -0.00710 -0.01773 0.00000 -0.01773 2.05202 R10 2.95533 -0.03774 -0.09221 0.00000 -0.09228 2.86305 R11 2.07096 -0.00758 -0.01663 0.00000 -0.01663 2.05433 R12 1.87105 0.04650 0.06205 0.00000 0.06205 1.93311 R13 2.07202 -0.00669 -0.01468 0.00000 -0.01468 2.05733 R14 1.87197 0.04718 0.06388 0.00000 0.06388 1.93585 R15 2.04046 0.02039 0.03691 0.00000 0.03691 2.07737 R16 4.26405 -0.09791 -0.27631 0.00000 -0.27546 3.98860 R17 2.01543 -0.00579 -0.01315 0.00000 -0.01315 2.00228 R18 3.33169 -0.02492 -0.06404 0.00000 -0.06507 3.26662 R19 3.57490 -0.05833 -0.13563 0.00000 -0.13594 3.43896 R20 2.77318 -0.00641 -0.00792 0.00000 -0.00792 2.76527 A1 2.09273 0.01304 0.03242 0.00000 0.03205 2.12479 A2 1.92899 0.00545 0.01162 0.00000 0.01182 1.94081 A3 1.85905 -0.00536 -0.00464 0.00000 -0.00515 1.85390 A4 2.11910 0.02782 0.07720 0.00000 0.07791 2.19700 A5 1.90380 -0.00400 -0.00885 0.00000 -0.01023 1.89357 A6 1.89818 -0.01024 -0.02758 0.00000 -0.02777 1.87041 A7 2.09560 0.01124 0.03523 0.00000 0.03619 2.13179 A8 1.90263 0.00700 0.02148 0.00000 0.01896 1.92159 A9 2.09491 -0.00830 -0.02302 0.00000 -0.02357 2.07134 A10 2.07318 -0.00561 -0.00761 0.00000 -0.00767 2.06552 A11 1.93106 0.01823 0.04342 0.00000 0.04203 1.97309 A12 2.06780 -0.00108 0.00139 0.00000 0.00026 2.06806 A13 2.07111 0.00211 0.00087 0.00000 0.00078 2.07189 A14 2.11121 0.00607 0.01630 0.00000 0.01621 2.12743 A15 2.10082 -0.00823 -0.01725 0.00000 -0.01734 2.08348 A16 2.06810 0.00100 -0.00342 0.00000 -0.00354 2.06456 A17 2.11409 0.00694 0.02022 0.00000 0.02011 2.13419 A18 2.10094 -0.00800 -0.01691 0.00000 -0.01703 2.08391 A19 1.71206 0.03460 0.06707 0.00000 0.06197 1.77403 A20 1.57660 0.03549 0.10021 0.00000 0.09367 1.67027 A21 2.40116 -0.02676 -0.06997 0.00000 -0.06988 2.33128 A22 1.53875 0.04044 0.12176 0.00000 0.11770 1.65645 A23 1.74706 -0.02945 -0.05756 0.00000 -0.05579 1.69127 A24 2.23584 -0.01836 -0.05850 0.00000 -0.05839 2.17745 A25 1.18166 0.02986 0.06419 0.00000 0.06516 1.24682 A26 1.62419 0.00904 0.00905 0.00000 0.00943 1.63363 A27 2.19640 -0.01997 -0.03657 0.00000 -0.03693 2.15948 A28 1.65857 0.00395 0.00149 0.00000 0.00135 1.65992 A29 2.20838 -0.01577 -0.03134 0.00000 -0.03153 2.17685 A30 2.26489 0.00593 0.01706 0.00000 0.01703 2.28192 A31 1.72652 0.02590 0.06297 0.00000 0.06469 1.79120 A32 1.72332 -0.00915 -0.01974 0.00000 -0.02074 1.70258 A33 2.27896 -0.02377 -0.04925 0.00000 -0.04925 2.22971 A34 1.47036 0.02202 0.06477 0.00000 0.06648 1.53684 D1 0.00166 0.00135 0.00332 0.00000 0.00341 0.00507 D2 2.48049 0.01715 0.05409 0.00000 0.05430 2.53480 D3 -2.17012 -0.00723 -0.02777 0.00000 -0.02946 -2.19957 D4 0.30871 0.00857 0.02300 0.00000 0.02144 0.33015 D5 -1.34412 0.00725 0.00550 0.00000 0.00664 -1.33748 D6 -2.98795 0.00596 0.00647 0.00000 0.00665 -2.98130 D7 0.74733 0.00679 0.00788 0.00000 0.00763 0.75496 D8 2.63910 -0.00950 -0.04106 0.00000 -0.04030 2.59880 D9 0.99527 -0.01079 -0.04010 0.00000 -0.04029 0.95499 D10 -1.55263 -0.00996 -0.03869 0.00000 -0.03931 -1.59194 D11 0.00000 -0.00009 0.00003 0.00000 0.00062 0.00062 D12 -2.51688 -0.01098 -0.03706 0.00000 -0.03862 -2.55550 D13 2.22680 0.00581 0.01920 0.00000 0.02107 2.24787 D14 -0.29008 -0.00509 -0.01788 0.00000 -0.01817 -0.30825 D15 3.13912 -0.00140 -0.00432 0.00000 -0.00458 3.13453 D16 -0.01238 -0.00672 -0.02461 0.00000 -0.02488 -0.03725 D17 0.90982 -0.00997 -0.03199 0.00000 -0.03173 0.87809 D18 -2.24168 -0.01530 -0.05228 0.00000 -0.05202 -2.29370 D19 1.31218 -0.01735 -0.02487 0.00000 -0.02516 1.28702 D20 2.90480 -0.00680 -0.01051 0.00000 -0.01049 2.89431 D21 -0.76371 -0.01190 -0.02131 0.00000 -0.02063 -0.78435 D22 -2.62490 0.00817 0.04850 0.00000 0.04778 -2.57712 D23 -1.03228 0.01871 0.06286 0.00000 0.06246 -0.96982 D24 1.58239 0.01361 0.05206 0.00000 0.05231 1.63470 D25 3.13542 -0.00378 -0.01228 0.00000 -0.01174 3.12368 D26 0.00546 0.00177 0.01087 0.00000 0.01140 0.01686 D27 -0.69896 0.01475 0.04866 0.00000 0.04813 -0.65084 D28 2.45426 0.02030 0.07181 0.00000 0.07127 2.52553 D29 -1.12784 0.03369 0.08934 0.00000 0.09231 -1.03553 D30 -2.66708 -0.01225 -0.04433 0.00000 -0.04780 -2.71488 D31 0.87437 0.01218 0.03462 0.00000 0.03499 0.90936 D32 2.63818 0.01465 0.02687 0.00000 0.03041 2.66859 D33 1.09893 -0.03129 -0.10680 0.00000 -0.10970 0.98924 D34 -1.64279 -0.00686 -0.02784 0.00000 -0.02692 -1.66971 D35 1.15361 -0.02426 -0.06703 0.00000 -0.07157 1.08205 D36 2.72572 0.01626 0.04527 0.00000 0.04688 2.77259 D37 -1.31612 0.00273 0.00521 0.00000 0.00342 -1.31270 D38 -2.64845 -0.01046 -0.02055 0.00000 -0.02392 -2.67238 D39 -1.07635 0.03005 0.09175 0.00000 0.09452 -0.98183 D40 1.16500 0.01652 0.05169 0.00000 0.05106 1.21606 D41 -0.34145 -0.01117 -0.03238 0.00000 -0.03221 -0.37366 D42 1.64838 -0.01058 -0.04705 0.00000 -0.04431 1.60407 D43 -2.96554 0.01342 0.05023 0.00000 0.04725 -2.91829 D44 -0.30280 -0.01349 -0.04411 0.00000 -0.04358 -0.34638 D45 1.26608 0.00424 0.01824 0.00000 0.01771 1.28379 D46 1.22067 0.00399 0.00001 0.00000 0.00076 1.22143 D47 2.78955 0.02173 0.06236 0.00000 0.06205 2.85160 D48 -2.63078 -0.00748 -0.02763 0.00000 -0.02711 -2.65789 D49 -1.06190 0.01025 0.03472 0.00000 0.03418 -1.02772 D50 -0.56978 -0.00411 0.00084 0.00000 0.00130 -0.56848 D51 -2.84281 0.01736 0.04334 0.00000 0.04309 -2.79972 Item Value Threshold Converged? Maximum Force 0.097909 0.000450 NO RMS Force 0.025074 0.000300 NO Maximum Displacement 0.333998 0.001800 NO RMS Displacement 0.094470 0.001200 NO Predicted change in Energy=-1.557260D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.231694 -1.265274 0.097367 2 6 0 -3.167461 -0.078563 0.065822 3 6 0 -3.911139 1.161930 0.069556 4 6 0 -5.924762 -0.123791 0.090464 5 1 0 -1.402098 -1.188146 0.080434 6 1 0 -5.720854 -2.225504 0.111591 7 6 0 -1.840292 -0.193272 0.078310 8 6 0 -3.300359 2.365109 0.086052 9 1 0 -7.009152 -0.178951 0.104420 10 1 0 -3.921296 3.259232 0.070751 11 1 0 -2.280457 2.461020 0.082150 12 1 0 -1.226885 0.625155 0.059679 13 6 0 -5.247497 0.986106 0.868188 14 1 0 -5.785928 1.798894 0.360329 15 6 0 -3.903474 -1.294141 1.586605 16 1 0 -3.432118 -2.176832 1.238257 17 8 0 -5.705147 0.260357 2.796605 18 16 0 -4.251129 -0.759545 3.193301 19 8 0 -5.063243 -1.434748 4.206151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.381247 0.000000 3 C 2.763324 1.446338 0.000000 4 C 1.335430 2.757782 2.389182 0.000000 5 H 3.830410 2.085160 3.437770 4.646228 0.000000 6 H 1.077738 3.336355 3.840773 2.111687 4.441703 7 C 3.556847 1.332175 2.474885 4.085079 1.087103 8 C 4.112161 2.447367 1.349431 3.616923 4.028529 9 H 2.083148 3.843196 3.375923 1.085882 5.697201 10 H 4.710521 3.421867 2.097328 3.931808 5.111324 11 H 4.753451 2.690079 2.084926 4.467916 3.753389 12 H 4.428729 2.064242 2.737416 4.757301 1.821865 13 C 2.379733 2.470600 1.566710 1.515062 4.487206 14 H 3.124972 3.235421 2.001276 1.946489 5.312129 15 C 1.995703 2.081376 2.886829 2.773763 2.921757 16 H 2.317551 2.418136 3.569686 3.427197 2.537526 17 O 3.136494 3.743246 3.386457 2.742079 5.290744 18 S 3.286651 3.379230 3.683130 3.582293 4.241535 19 O 4.115726 4.751373 5.018117 4.404509 5.521443 6 7 8 9 10 6 H 0.000000 7 C 4.380620 0.000000 8 C 5.189718 2.945703 0.000000 9 H 2.418294 5.168946 4.497524 0.000000 10 H 5.772556 4.031182 1.088694 4.621373 0.000000 11 H 5.813837 2.690544 1.024409 5.415763 1.824726 12 H 5.322096 1.022956 2.706922 5.838082 3.768068 13 C 3.333308 3.691055 2.510923 2.245913 2.749876 14 H 4.032602 4.429030 2.563959 2.339580 2.386063 15 C 2.519121 2.782730 4.000690 3.617424 4.799098 16 H 2.551481 2.795335 4.687661 4.251151 5.581502 17 O 3.659105 4.746789 4.190475 3.023454 4.427827 18 S 3.715651 3.979443 4.508040 4.181503 5.099969 19 O 4.221750 5.382169 5.875532 4.710391 6.359168 11 12 13 14 15 11 H 0.000000 12 H 2.116818 0.000000 13 C 3.405371 4.116952 0.000000 14 H 3.578285 4.717301 1.099296 0.000000 15 C 4.358762 3.630335 2.742635 3.822859 0.000000 16 H 4.916562 3.755428 3.665615 4.702933 1.059559 17 O 4.892820 5.261052 2.110674 2.882544 2.669567 18 S 4.892325 4.569796 3.073466 4.114237 1.728621 19 O 6.318883 6.012825 4.127526 5.076323 2.868250 16 17 18 19 16 H 0.000000 17 O 3.678994 0.000000 18 S 2.549838 1.819818 0.000000 19 O 3.466936 2.296136 1.463316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211330 0.684319 1.859492 2 6 0 -1.550385 -0.747872 0.508160 3 6 0 -1.845607 0.379935 -0.347870 4 6 0 -0.488076 1.732188 1.079264 5 1 0 -1.679456 -2.758567 1.045132 6 1 0 0.425478 0.773885 2.724347 7 6 0 -1.978970 -1.996574 0.329975 8 6 0 -2.615097 0.262539 -1.450171 9 1 0 -0.049570 2.692988 1.331682 10 1 0 -2.810922 1.156207 -2.040310 11 1 0 -3.040461 -0.626926 -1.728259 12 1 0 -2.599773 -2.249837 -0.442619 13 6 0 -0.625891 1.362585 -0.383547 14 1 0 -1.211415 2.253716 -0.650940 15 6 0 0.509502 -0.839974 0.791895 16 1 0 0.462542 -1.518381 1.604437 17 8 0 1.432657 1.112650 -0.777064 18 16 0 1.685223 -0.661934 -0.462741 19 8 0 3.114235 -0.382027 -0.318287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5327969 0.7754065 0.7089438 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 335.6736756892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998798 -0.047869 -0.010416 -0.001734 Ang= -5.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.447545180230 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0134 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 0.011392589 -0.017165261 0.098160505 2 6 0.004515076 -0.016496288 0.087537224 3 6 0.002230195 -0.014614612 0.089703738 4 6 0.016666178 -0.018220695 0.064371255 5 1 0.006838298 0.003507463 0.007624272 6 1 0.018431829 -0.005762942 -0.018560951 7 6 -0.030223351 -0.041832831 -0.007238970 8 6 -0.041935436 -0.006372027 -0.009309823 9 1 -0.003657964 0.011485952 -0.020046119 10 1 0.006224274 0.003912499 0.006973674 11 1 0.029295974 0.009869480 -0.012545595 12 1 0.024777708 0.020153267 -0.014735583 13 6 -0.035069784 -0.032523110 -0.066056184 14 1 -0.019272271 0.030686840 0.047394480 15 6 -0.032635391 0.023311206 -0.159404868 16 1 0.005787599 -0.004113653 0.011808134 17 8 0.076595031 0.027205874 -0.095322257 18 16 -0.052345234 0.048629817 -0.007294489 19 8 0.012384683 -0.021660977 -0.003058443 ------------------------------------------------------------------- Cartesian Forces: Max 0.159404868 RMS 0.041543119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106673318 RMS 0.021137160 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.149 exceeds DXMaxT= 0.505 scaled by 0.878 Quartic linear search produced a step of 1.69026. Iteration 1 RMS(Cart)= 0.12298618 RMS(Int)= 0.04049593 Iteration 2 RMS(Cart)= 0.04537526 RMS(Int)= 0.00764259 Iteration 3 RMS(Cart)= 0.00633976 RMS(Int)= 0.00485525 Iteration 4 RMS(Cart)= 0.00001153 RMS(Int)= 0.00485524 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00485524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52360 0.01039 -0.17137 0.00000 -0.16989 2.35371 R2 2.03663 -0.00348 -0.04739 0.00000 -0.04739 1.98924 R3 3.77133 -0.08087 -0.41102 0.00000 -0.41038 3.36095 R4 2.73318 0.01456 0.05850 0.00000 0.05739 2.79057 R5 2.51745 0.00282 -0.19135 0.00000 -0.19135 2.32610 R6 3.93323 -0.07842 -0.40797 0.00000 -0.40724 3.52599 R7 2.55006 0.00352 -0.15471 0.00000 -0.15471 2.39535 R8 2.96065 -0.02633 -0.22294 0.00000 -0.22489 2.73576 R9 2.05202 0.00281 -0.02996 0.00000 -0.02996 2.02206 R10 2.86305 -0.01181 -0.15597 0.00000 -0.15641 2.70664 R11 2.05433 -0.00044 -0.02812 0.00000 -0.02812 2.02621 R12 1.93311 0.03125 0.10489 0.00000 0.10489 2.03799 R13 2.05733 -0.00043 -0.02482 0.00000 -0.02482 2.03251 R14 1.93585 0.03014 0.10798 0.00000 0.10798 2.04383 R15 2.07737 0.01023 0.06238 0.00000 0.06238 2.13975 R16 3.98860 -0.10667 -0.46559 0.00000 -0.46322 3.52538 R17 2.00228 0.00212 -0.02223 0.00000 -0.02223 1.98004 R18 3.26662 -0.00638 -0.10999 0.00000 -0.11242 3.15420 R19 3.43896 -0.03939 -0.22978 0.00000 -0.22955 3.20941 R20 2.76527 0.00100 -0.01338 0.00000 -0.01338 2.75188 A1 2.12479 0.01271 0.05418 0.00000 0.05228 2.17707 A2 1.94081 0.00305 0.01998 0.00000 0.02040 1.96121 A3 1.85390 -0.00031 -0.00870 0.00000 -0.01028 1.84362 A4 2.19700 0.01307 0.13168 0.00000 0.13320 2.33020 A5 1.89357 -0.00116 -0.01729 0.00000 -0.02209 1.87148 A6 1.87041 0.00146 -0.04693 0.00000 -0.04682 1.82359 A7 2.13179 0.00041 0.06117 0.00000 0.06363 2.19542 A8 1.92159 0.00884 0.03204 0.00000 0.02409 1.94568 A9 2.07134 -0.00076 -0.03984 0.00000 -0.04120 2.03014 A10 2.06552 0.00299 -0.01296 0.00000 -0.01383 2.05168 A11 1.97309 0.00676 0.07104 0.00000 0.06715 2.04024 A12 2.06806 -0.00120 0.00044 0.00000 -0.00286 2.06520 A13 2.07189 0.00579 0.00132 0.00000 0.00108 2.07297 A14 2.12743 0.00422 0.02740 0.00000 0.02715 2.15458 A15 2.08348 -0.01013 -0.02931 0.00000 -0.02956 2.05392 A16 2.06456 0.00581 -0.00598 0.00000 -0.00630 2.05827 A17 2.13419 0.00370 0.03398 0.00000 0.03366 2.16786 A18 2.08391 -0.00961 -0.02878 0.00000 -0.02910 2.05481 A19 1.77403 0.02934 0.10475 0.00000 0.08666 1.86069 A20 1.67027 0.03086 0.15832 0.00000 0.13383 1.80409 A21 2.33128 -0.02661 -0.11812 0.00000 -0.11709 2.21418 A22 1.65645 0.02924 0.19895 0.00000 0.18328 1.83972 A23 1.69127 -0.02176 -0.09430 0.00000 -0.08809 1.60318 A24 2.17745 -0.01602 -0.09869 0.00000 -0.09582 2.08163 A25 1.24682 0.03917 0.11013 0.00000 0.11278 1.35960 A26 1.63363 0.01012 0.01595 0.00000 0.01652 1.65015 A27 2.15948 -0.02169 -0.06241 0.00000 -0.06307 2.09641 A28 1.65992 0.01125 0.00228 0.00000 0.00101 1.66094 A29 2.17685 -0.02541 -0.05329 0.00000 -0.05329 2.12356 A30 2.28192 0.00534 0.02878 0.00000 0.02905 2.31097 A31 1.79120 0.02088 0.10934 0.00000 0.11456 1.90576 A32 1.70258 -0.00187 -0.03506 0.00000 -0.03786 1.66472 A33 2.22971 -0.02499 -0.08325 0.00000 -0.08263 2.14708 A34 1.53684 0.01875 0.11238 0.00000 0.11598 1.65282 D1 0.00507 0.00098 0.00576 0.00000 0.00604 0.01111 D2 2.53480 0.01366 0.09179 0.00000 0.09184 2.62663 D3 -2.19957 -0.01365 -0.04979 0.00000 -0.05451 -2.25409 D4 0.33015 -0.00097 0.03624 0.00000 0.03128 0.36143 D5 -1.33748 0.01441 0.01122 0.00000 0.01313 -1.32435 D6 -2.98130 0.00438 0.01125 0.00000 0.01077 -2.97053 D7 0.75496 0.00654 0.01289 0.00000 0.01095 0.76591 D8 2.59880 -0.00465 -0.06812 0.00000 -0.06640 2.53240 D9 0.95499 -0.01468 -0.06809 0.00000 -0.06876 0.88623 D10 -1.59194 -0.01252 -0.06645 0.00000 -0.06858 -1.66053 D11 0.00062 -0.00067 0.00105 0.00000 0.00296 0.00358 D12 -2.55550 -0.01473 -0.06528 0.00000 -0.06900 -2.62450 D13 2.24787 0.01346 0.03562 0.00000 0.04125 2.28912 D14 -0.30825 -0.00060 -0.03071 0.00000 -0.03070 -0.33895 D15 3.13453 -0.00051 -0.00775 0.00000 -0.00843 3.12611 D16 -0.03725 -0.00521 -0.04205 0.00000 -0.04271 -0.07997 D17 0.87809 -0.01335 -0.05363 0.00000 -0.05296 0.82513 D18 -2.29370 -0.01806 -0.08793 0.00000 -0.08725 -2.38095 D19 1.28702 -0.01187 -0.04253 0.00000 -0.04219 1.24483 D20 2.89431 -0.00189 -0.01773 0.00000 -0.01662 2.87769 D21 -0.78435 -0.00932 -0.03487 0.00000 -0.03167 -0.81602 D22 -2.57712 0.00607 0.08077 0.00000 0.07905 -2.49807 D23 -0.96982 0.01605 0.10557 0.00000 0.10461 -0.86521 D24 1.63470 0.00862 0.08842 0.00000 0.08956 1.72426 D25 3.12368 -0.00281 -0.01985 0.00000 -0.01812 3.10556 D26 0.01686 0.00101 0.01927 0.00000 0.02099 0.03785 D27 -0.65084 0.01543 0.08135 0.00000 0.07964 -0.57120 D28 2.52553 0.01925 0.12047 0.00000 0.11874 2.64427 D29 -1.03553 0.02806 0.15603 0.00000 0.16369 -0.87184 D30 -2.71488 -0.01235 -0.08079 0.00000 -0.09160 -2.80648 D31 0.90936 0.01188 0.05914 0.00000 0.05873 0.96809 D32 2.66859 0.01426 0.05140 0.00000 0.06186 2.73045 D33 0.98924 -0.02615 -0.18542 0.00000 -0.19343 0.79581 D34 -1.66971 -0.00192 -0.04549 0.00000 -0.04309 -1.71280 D35 1.08205 -0.02706 -0.12096 0.00000 -0.13310 0.94895 D36 2.77259 0.01427 0.07923 0.00000 0.08606 2.85865 D37 -1.31270 -0.00018 0.00578 0.00000 0.00152 -1.31118 D38 -2.67238 -0.01275 -0.04044 0.00000 -0.05052 -2.72290 D39 -0.98183 0.02858 0.15976 0.00000 0.16864 -0.81319 D40 1.21606 0.01412 0.08630 0.00000 0.08410 1.30016 D41 -0.37366 -0.01004 -0.05444 0.00000 -0.05326 -0.42692 D42 1.60407 -0.00463 -0.07490 0.00000 -0.06850 1.53557 D43 -2.91829 0.01175 0.07987 0.00000 0.07025 -2.84803 D44 -0.34638 -0.01826 -0.07366 0.00000 -0.07217 -0.41855 D45 1.28379 -0.00024 0.02994 0.00000 0.02850 1.31229 D46 1.22143 0.00416 0.00128 0.00000 0.00397 1.22540 D47 2.85160 0.02218 0.10488 0.00000 0.10465 2.95624 D48 -2.65789 -0.01044 -0.04582 0.00000 -0.04421 -2.70210 D49 -1.02772 0.00758 0.05778 0.00000 0.05646 -0.97126 D50 -0.56848 -0.00593 0.00221 0.00000 0.00308 -0.56540 D51 -2.79972 0.01678 0.07284 0.00000 0.07286 -2.72686 Item Value Threshold Converged? Maximum Force 0.106673 0.000450 NO RMS Force 0.021137 0.000300 NO Maximum Displacement 0.554839 0.001800 NO RMS Displacement 0.159303 0.001200 NO Predicted change in Energy=-1.701041D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.152217 -1.209886 0.201176 2 6 0 -3.153918 -0.088850 0.142527 3 6 0 -3.926133 1.169842 0.148750 4 6 0 -5.816314 -0.156293 0.185031 5 1 0 -1.640530 -1.371217 0.166350 6 1 0 -5.564196 -2.178269 0.225581 7 6 0 -1.950057 -0.344644 0.163742 8 6 0 -3.437527 2.339114 0.176745 9 1 0 -6.882593 -0.242917 0.207391 10 1 0 -4.118804 3.170730 0.143465 11 1 0 -2.377958 2.555786 0.165927 12 1 0 -1.181106 0.410373 0.122023 13 6 0 -5.215474 0.997602 0.784183 14 1 0 -5.814512 1.880203 0.404325 15 6 0 -3.889150 -1.194735 1.453225 16 1 0 -3.423020 -2.068724 1.111555 17 8 0 -5.538243 0.348162 2.502996 18 16 0 -4.234877 -0.628313 2.984771 19 8 0 -5.008355 -1.388930 3.956270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292022 0.000000 3 C 2.677524 1.476706 0.000000 4 C 1.245529 2.663590 2.309271 0.000000 5 H 3.515564 1.983778 3.417788 4.348973 0.000000 6 H 1.052658 3.190927 3.728136 2.038038 4.006245 7 C 3.317209 1.230919 2.489733 3.870901 1.072225 8 C 3.941594 2.444711 1.267564 3.447572 4.122604 9 H 1.982238 3.732421 3.277191 1.070026 5.362273 10 H 4.501229 3.399392 2.010150 3.735284 5.174132 11 H 4.677397 2.756222 2.077976 4.379273 3.995642 12 H 4.289665 2.035099 2.848277 4.670143 1.840407 13 C 2.284053 2.417046 1.447702 1.432293 4.332810 14 H 3.166789 3.320312 2.033693 2.048269 5.296272 15 C 1.778538 1.865872 2.700786 2.529949 2.596822 16 H 2.134600 2.220660 3.415907 3.200577 2.134760 17 O 2.806226 3.383460 2.969264 2.388464 4.858842 18 S 2.988000 3.088340 3.372195 3.249968 3.902056 19 O 3.762112 4.435514 4.713356 4.049004 5.070114 6 7 8 9 10 6 H 0.000000 7 C 4.053148 0.000000 8 C 4.993182 3.068435 0.000000 9 H 2.341814 4.933778 4.305381 0.000000 10 H 5.541452 4.130584 1.075560 4.392676 0.000000 11 H 5.706746 2.931825 1.081549 5.303414 1.846403 12 H 5.091490 1.078460 2.968917 5.739428 4.031141 13 C 3.243424 3.584622 2.308621 2.156586 2.517080 14 H 4.070111 4.465629 2.431554 2.384788 2.146843 15 C 2.297875 2.479012 3.784369 3.379166 4.563496 16 H 2.319824 2.457727 4.505898 4.014938 5.373377 17 O 3.401492 4.339028 3.713266 2.725153 3.943233 18 S 3.432576 3.641301 4.162500 3.856523 4.745442 19 O 3.853577 4.982669 5.536301 4.345136 6.009932 11 12 13 14 15 11 H 0.000000 12 H 2.457067 0.000000 13 C 3.295705 4.130304 0.000000 14 H 3.510435 4.869142 1.132309 0.000000 15 C 4.243494 3.417890 2.648224 3.776566 0.000000 16 H 4.834507 3.485868 3.566849 4.670485 1.047794 17 O 4.508093 4.965636 1.865549 2.613024 2.490393 18 S 4.640315 4.312738 2.906503 3.930216 1.669129 19 O 6.070130 5.708483 3.974993 4.894224 2.748739 16 17 18 19 16 H 0.000000 17 O 3.500230 0.000000 18 S 2.498566 1.698344 0.000000 19 O 3.326832 2.326000 1.456234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054667 0.302360 1.815924 2 6 0 -1.390777 -0.878071 0.375523 3 6 0 -1.727474 0.405584 -0.272184 4 6 0 -0.346799 1.394272 1.292733 5 1 0 -1.290687 -2.819079 0.772822 6 1 0 0.596555 0.184636 2.634545 7 6 0 -1.688875 -2.049218 0.141612 8 6 0 -2.465346 0.549847 -1.292699 9 1 0 0.105108 2.274722 1.699604 10 1 0 -2.654432 1.549956 -1.640344 11 1 0 -2.970285 -0.262412 -1.797695 12 1 0 -2.378776 -2.343617 -0.633270 13 6 0 -0.668938 1.378539 -0.102776 14 1 0 -1.186147 2.365661 -0.303295 15 6 0 0.459177 -0.906700 0.617036 16 1 0 0.453314 -1.704679 1.296056 17 8 0 1.124042 1.175555 -0.576372 18 16 0 1.509557 -0.478166 -0.607322 19 8 0 2.935287 -0.272331 -0.393914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6426271 0.9077530 0.8222285 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 348.5447067831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995987 -0.086870 -0.019064 -0.009984 Ang= -10.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310778377028 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0091 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 0.094792533 -0.145532232 0.097771482 2 6 -0.161096640 0.025620323 0.096260015 3 6 0.019242975 -0.108471055 0.047558083 4 6 -0.096667433 0.076390957 0.010859891 5 1 0.017498293 -0.009106426 0.009186030 6 1 0.005493491 -0.022823988 -0.020803075 7 6 0.153860944 -0.029918547 -0.019574196 8 6 0.051858634 0.102306650 -0.015856645 9 1 -0.023966685 0.010878494 -0.022053648 10 1 0.002973416 0.018039568 0.007698786 11 1 0.002739100 0.006788944 -0.009661835 12 1 0.011454694 -0.000482475 -0.014571999 13 6 -0.077232908 0.004198722 0.022490253 14 1 -0.009638798 0.005606349 0.041053087 15 6 -0.027432475 0.011133664 -0.190764194 16 1 0.014996058 -0.023773601 0.018178898 17 8 0.029352878 0.063292991 -0.090010190 18 16 -0.009756973 0.037808949 0.029117426 19 8 0.001528898 -0.021957286 0.003121832 ------------------------------------------------------------------- Cartesian Forces: Max 0.190764194 RMS 0.060653899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186575041 RMS 0.035380470 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00932 0.01011 0.01061 0.01285 0.01648 Eigenvalues --- 0.01787 0.01798 0.01811 0.01816 0.02215 Eigenvalues --- 0.02286 0.02431 0.03908 0.04489 0.04711 Eigenvalues --- 0.05601 0.06382 0.07330 0.08290 0.08455 Eigenvalues --- 0.10228 0.10949 0.11553 0.13100 0.13768 Eigenvalues --- 0.15205 0.15279 0.15929 0.16000 0.16000 Eigenvalues --- 0.16022 0.17601 0.18552 0.20086 0.20863 Eigenvalues --- 0.21878 0.25018 0.27203 0.33638 0.33647 Eigenvalues --- 0.33666 0.33723 0.36766 0.37219 0.37465 Eigenvalues --- 0.41479 0.42140 0.49671 0.52627 0.78491 Eigenvalues --- 0.87763 RFO step: Lambda=-2.22712501D-01 EMin= 9.31913304D-03 Quartic linear search produced a step of 0.10678. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.07383811 RMS(Int)= 0.01249747 Iteration 2 RMS(Cart)= 0.01346285 RMS(Int)= 0.00155190 Iteration 3 RMS(Cart)= 0.00004803 RMS(Int)= 0.00155108 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00155108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35371 0.16282 -0.01814 0.14399 0.12568 2.47939 R2 1.98924 0.01836 -0.00506 0.01705 0.01199 2.00122 R3 3.36095 -0.05699 -0.04382 -0.17345 -0.21598 3.14497 R4 2.79057 0.02431 0.00613 0.01698 0.02279 2.81336 R5 2.32610 0.18658 -0.02043 0.15762 0.13719 2.46329 R6 3.52599 -0.04509 -0.04348 -0.16568 -0.20778 3.31821 R7 2.39535 0.13907 -0.01652 0.11888 0.10236 2.49771 R8 2.73576 0.06778 -0.02401 0.07006 0.04395 2.77971 R9 2.02206 0.02254 -0.00320 0.02345 0.02025 2.04231 R10 2.70664 0.05428 -0.01670 0.06067 0.04204 2.74868 R11 2.02621 0.01379 -0.00300 0.01365 0.01065 2.03686 R12 2.03799 0.00839 0.01120 0.01291 0.02411 2.06211 R13 2.03251 0.01183 -0.00265 0.01171 0.00906 2.04157 R14 2.04383 0.00414 0.01153 0.00941 0.02094 2.06477 R15 2.13975 -0.00430 0.00666 -0.00154 0.00512 2.14488 R16 3.52538 -0.09713 -0.04946 -0.27683 -0.32541 3.19997 R17 1.98004 0.02057 -0.00237 0.01973 0.01735 1.99740 R18 3.15420 0.03888 -0.01200 0.03643 0.02394 3.17813 R19 3.20941 0.01405 -0.02451 0.00067 -0.02306 3.18635 R20 2.75188 0.01274 -0.00143 0.00694 0.00551 2.75739 A1 2.17707 0.00802 0.00558 0.02347 0.02697 2.20404 A2 1.96121 -0.00450 0.00218 0.00112 0.00357 1.96478 A3 1.84362 0.01297 -0.00110 0.02068 0.01892 1.86255 A4 2.33020 -0.01843 0.01422 -0.01128 0.00100 2.33120 A5 1.87148 0.00669 -0.00236 0.00642 0.00437 1.87585 A6 1.82359 0.02219 -0.00500 0.03716 0.03189 1.85548 A7 2.19542 -0.02208 0.00679 -0.02356 -0.01633 2.17908 A8 1.94568 0.01295 0.00257 0.01830 0.01834 1.96403 A9 2.03014 0.01454 -0.00440 0.02533 0.02100 2.05114 A10 2.05168 0.02191 -0.00148 0.02870 0.02799 2.07967 A11 2.04024 -0.02316 0.00717 -0.01552 -0.01063 2.02961 A12 2.06520 0.00386 -0.00031 0.00310 0.00255 2.06775 A13 2.07297 0.01402 0.00012 0.02307 0.02314 2.09611 A14 2.15458 0.00077 0.00290 0.00315 0.00601 2.16059 A15 2.05392 -0.01496 -0.00316 -0.02686 -0.03006 2.02386 A16 2.05827 0.01511 -0.00067 0.02490 0.02420 2.08246 A17 2.16786 -0.00164 0.00359 -0.00070 0.00287 2.17072 A18 2.05481 -0.01349 -0.00311 -0.02447 -0.02760 2.02721 A19 1.86069 0.01843 0.00925 0.03668 0.04078 1.90147 A20 1.80409 0.02636 0.01429 0.06029 0.06862 1.87272 A21 2.21418 -0.02995 -0.01250 -0.05728 -0.06986 2.14432 A22 1.83972 0.00843 0.01957 0.04756 0.06327 1.90299 A23 1.60318 -0.00267 -0.00941 -0.01677 -0.02432 1.57886 A24 2.08163 -0.01214 -0.01023 -0.04462 -0.05409 2.02753 A25 1.35960 0.05840 0.01204 0.11591 0.13120 1.49080 A26 1.65015 0.00692 0.00176 0.02095 0.01993 1.67008 A27 2.09641 -0.02209 -0.00673 -0.04732 -0.05302 2.04338 A28 1.66094 0.02380 0.00011 0.03924 0.03714 1.69808 A29 2.12356 -0.04327 -0.00569 -0.07492 -0.08140 2.04217 A30 2.31097 0.00498 0.00310 0.00494 0.00887 2.31983 A31 1.90576 0.00907 0.01223 0.02706 0.04019 1.94595 A32 1.66472 0.01977 -0.00404 0.01535 0.01072 1.67543 A33 2.14708 -0.02374 -0.00882 -0.04491 -0.05350 2.09358 A34 1.65282 0.01121 0.01238 0.03492 0.04877 1.70160 D1 0.01111 -0.00036 0.00065 -0.00234 -0.00194 0.00917 D2 2.62663 0.00572 0.00981 0.02963 0.03871 2.66535 D3 -2.25409 -0.02508 -0.00582 -0.06397 -0.07123 -2.32532 D4 0.36143 -0.01900 0.00334 -0.03200 -0.03058 0.33086 D5 -1.32435 0.02273 0.00140 0.03812 0.03933 -1.28502 D6 -2.97053 -0.00392 0.00115 -0.00508 -0.00557 -2.97610 D7 0.76591 0.00256 0.00117 0.01051 0.00990 0.77581 D8 2.53240 0.00317 -0.00709 -0.01556 -0.02237 2.51003 D9 0.88623 -0.02348 -0.00734 -0.05876 -0.06728 0.81895 D10 -1.66053 -0.01700 -0.00732 -0.04317 -0.05180 -1.71233 D11 0.00358 -0.00270 0.00032 -0.00532 -0.00442 -0.00084 D12 -2.62450 -0.01997 -0.00737 -0.05719 -0.06347 -2.68797 D13 2.28912 0.02582 0.00440 0.05931 0.06453 2.35365 D14 -0.33895 0.00856 -0.00328 0.00744 0.00548 -0.33347 D15 3.12611 0.00349 -0.00090 0.00154 0.00103 3.12713 D16 -0.07997 -0.00026 -0.00456 -0.01140 -0.01557 -0.09554 D17 0.82513 -0.02007 -0.00566 -0.05261 -0.05866 0.76647 D18 -2.38095 -0.02382 -0.00932 -0.06555 -0.07526 -2.45620 D19 1.24483 0.00498 -0.00450 -0.00251 -0.00806 1.23677 D20 2.87769 0.01161 -0.00177 0.01973 0.01999 2.89768 D21 -0.81602 0.00058 -0.00338 -0.00810 -0.00921 -0.82522 D22 -2.49807 0.00602 0.00844 0.02204 0.02907 -2.46901 D23 -0.86521 0.01266 0.01117 0.04427 0.05711 -0.80810 D24 1.72426 0.00162 0.00956 0.01645 0.02792 1.75218 D25 3.10556 -0.00131 -0.00193 -0.00339 -0.00457 3.10099 D26 0.03785 -0.00056 0.00224 0.00197 0.00496 0.04281 D27 -0.57120 0.01559 0.00850 0.04798 0.05573 -0.51547 D28 2.64427 0.01634 0.01268 0.05333 0.06526 2.70953 D29 -0.87184 0.01308 0.01748 0.05817 0.07896 -0.79288 D30 -2.80648 -0.01383 -0.00978 -0.03265 -0.04427 -2.85075 D31 0.96809 0.00985 0.00627 0.03748 0.04385 1.01194 D32 2.73045 0.00935 0.00661 0.02717 0.03657 2.76702 D33 0.79581 -0.01755 -0.02065 -0.06365 -0.08666 0.70915 D34 -1.71280 0.00613 -0.00460 0.00648 0.00146 -1.71135 D35 0.94895 -0.02959 -0.01421 -0.06905 -0.08532 0.86363 D36 2.85865 0.01065 0.00919 0.03251 0.04365 2.90230 D37 -1.31118 -0.00137 0.00016 -0.01068 -0.01038 -1.32156 D38 -2.72290 -0.01797 -0.00539 -0.02897 -0.03704 -2.75994 D39 -0.81319 0.02227 0.01801 0.07259 0.09193 -0.72126 D40 1.30016 0.01025 0.00898 0.02940 0.03790 1.33806 D41 -0.42692 -0.00734 -0.00569 -0.02618 -0.02993 -0.45685 D42 1.53557 0.00402 -0.00731 -0.01219 -0.01910 1.51647 D43 -2.84803 0.00953 0.00750 0.02321 0.02827 -2.81976 D44 -0.41855 -0.03299 -0.00771 -0.06450 -0.07335 -0.49191 D45 1.31229 -0.01087 0.00304 -0.02093 -0.01991 1.29239 D46 1.22540 0.00305 0.00042 0.01162 0.01401 1.23941 D47 2.95624 0.02517 0.01117 0.05519 0.06746 3.02370 D48 -2.70210 -0.01728 -0.00472 -0.03456 -0.03874 -2.74084 D49 -0.97126 0.00484 0.00603 0.00901 0.01471 -0.95655 D50 -0.56540 -0.00563 0.00033 -0.00659 -0.00516 -0.57056 D51 -2.72686 0.01342 0.00778 0.03073 0.03845 -2.68841 Item Value Threshold Converged? Maximum Force 0.186575 0.000450 NO RMS Force 0.035380 0.000300 NO Maximum Displacement 0.274274 0.001800 NO RMS Displacement 0.080432 0.001200 NO Predicted change in Energy=-1.480189D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.161873 -1.286218 0.264714 2 6 0 -3.166672 -0.103615 0.183856 3 6 0 -3.942586 1.166905 0.196833 4 6 0 -5.893424 -0.197399 0.237454 5 1 0 -1.560410 -1.403622 0.187922 6 1 0 -5.520994 -2.281635 0.305488 7 6 0 -1.892399 -0.378166 0.186310 8 6 0 -3.410568 2.376678 0.216141 9 1 0 -6.970183 -0.285658 0.265848 10 1 0 -4.059024 3.240256 0.186063 11 1 0 -2.337278 2.579128 0.186160 12 1 0 -1.108586 0.377536 0.113430 13 6 0 -5.281449 1.003711 0.783807 14 1 0 -5.897323 1.905933 0.475645 15 6 0 -3.906453 -1.185314 1.352577 16 1 0 -3.424306 -2.071999 1.038690 17 8 0 -5.531069 0.431444 2.357857 18 16 0 -4.256707 -0.547364 2.868750 19 8 0 -5.003678 -1.341567 3.838486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320757 0.000000 3 C 2.740270 1.488768 0.000000 4 C 1.312035 2.728890 2.380913 0.000000 5 H 3.604195 2.066426 3.504633 4.498049 0.000000 6 H 1.059002 3.209579 3.794154 2.118342 4.058443 7 C 3.394137 1.303517 2.567220 4.005433 1.077860 8 C 4.060325 2.492465 1.321729 3.576437 4.208867 9 H 2.066665 3.808747 3.358728 1.080743 5.524633 10 H 4.659552 3.460891 2.076646 3.896811 5.273394 11 H 4.788048 2.808026 2.138107 4.511974 4.057811 12 H 4.384074 2.114754 2.943062 4.820852 1.839081 13 C 2.351070 2.461380 1.470961 1.454538 4.471741 14 H 3.282560 3.402921 2.108293 2.116779 5.463036 15 C 1.664244 1.755921 2.621065 2.483451 2.628307 16 H 2.058064 2.161400 3.386419 3.201975 2.155143 17 O 2.732749 3.256215 2.781044 2.241172 4.882850 18 S 2.854162 2.931509 3.190067 3.118500 3.897440 19 O 3.577700 4.273574 4.547525 3.881778 5.018622 6 7 8 9 10 6 H 0.000000 7 C 4.099281 0.000000 8 C 5.114857 3.145615 0.000000 9 H 2.466909 5.079250 4.445376 0.000000 10 H 5.713396 4.217492 1.080355 4.573105 0.000000 11 H 5.811825 2.990569 1.092628 5.447675 1.844316 12 H 5.155330 1.091219 3.050614 5.900965 4.111633 13 C 3.328614 3.708402 2.389033 2.186911 2.617968 14 H 4.207885 4.619549 2.544188 2.449105 2.289895 15 C 2.214737 2.463348 3.771628 3.372952 4.579269 16 H 2.231061 2.437696 4.524103 4.044940 5.417554 17 O 3.401928 4.314047 3.587117 2.638520 3.843570 18 S 3.343117 3.579674 4.037612 3.769157 4.645638 19 O 3.692345 4.893525 5.429984 4.212580 5.935122 11 12 13 14 15 11 H 0.000000 12 H 2.522297 0.000000 13 C 3.392236 4.272504 0.000000 14 H 3.634682 5.039762 1.135019 0.000000 15 C 4.241918 3.435993 2.646875 3.779997 0.000000 16 H 4.851950 3.495553 3.601935 4.717708 1.056977 17 O 4.419176 4.959709 1.693349 2.418879 2.502773 18 S 4.544826 4.284612 2.793370 3.799636 1.681796 19 O 5.985067 5.657128 3.861159 4.759575 2.721775 16 17 18 19 16 H 0.000000 17 O 3.527871 0.000000 18 S 2.523197 1.686142 0.000000 19 O 3.296483 2.369382 1.459148 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174558 0.163010 1.828075 2 6 0 -1.336660 -0.852808 0.389240 3 6 0 -1.645493 0.480974 -0.195632 4 6 0 -0.090523 1.365621 1.375423 5 1 0 -1.352735 -2.897060 0.690725 6 1 0 0.865373 -0.080550 2.592889 7 6 0 -1.736029 -2.064769 0.123135 8 6 0 -2.474158 0.690061 -1.203881 9 1 0 0.433098 2.213163 1.794351 10 1 0 -2.661743 1.701704 -1.533360 11 1 0 -3.055742 -0.092601 -1.696868 12 1 0 -2.508964 -2.301930 -0.609727 13 6 0 -0.554552 1.448212 -0.000636 14 1 0 -0.983669 2.482667 -0.185107 15 6 0 0.403453 -0.943435 0.606153 16 1 0 0.416213 -1.792883 1.235022 17 8 0 1.020638 1.182086 -0.562228 18 16 0 1.360749 -0.464373 -0.690968 19 8 0 2.808437 -0.372554 -0.533235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5871573 0.9577353 0.8590797 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 349.5747988663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999116 -0.024268 -0.028078 0.019750 Ang= -4.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.167585015119 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0049 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 0.030419254 -0.041346822 0.086173475 2 6 -0.043386124 0.004633903 0.098172112 3 6 0.038819936 -0.032054006 0.042423155 4 6 -0.038362993 -0.004024334 0.001794680 5 1 0.008908731 -0.001689354 0.008293517 6 1 -0.001017533 -0.013818613 -0.020896969 7 6 0.039583082 0.003473368 -0.021614657 8 6 0.017066162 0.021178136 -0.015199366 9 1 -0.010218132 0.007047978 -0.020400921 10 1 0.003598281 0.008117257 0.006991129 11 1 -0.005535670 0.000849067 -0.007303795 12 1 -0.000650933 -0.005274647 -0.012398494 13 6 -0.056061538 -0.006644915 0.019972092 14 1 -0.000304545 -0.003846631 0.031810455 15 6 -0.020671313 0.011398073 -0.183517217 16 1 0.017626419 -0.024956422 0.022607849 17 8 0.016783797 0.066461667 -0.074441475 18 16 0.001996198 0.026437874 0.037789636 19 8 0.001406921 -0.015941579 -0.000255209 ------------------------------------------------------------------- Cartesian Forces: Max 0.183517217 RMS 0.038641306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082535075 RMS 0.018760565 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.43D-01 DEPred=-1.48D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 8.4853D-01 1.9258D+00 Trust test= 9.67D-01 RLast= 6.42D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.852 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.52892. Iteration 1 RMS(Cart)= 0.10156171 RMS(Int)= 0.03465696 Iteration 2 RMS(Cart)= 0.03529415 RMS(Int)= 0.00887778 Iteration 3 RMS(Cart)= 0.00787334 RMS(Int)= 0.00496922 Iteration 4 RMS(Cart)= 0.00002542 RMS(Int)= 0.00496919 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00496919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47939 0.05152 0.19215 0.00000 0.19057 2.66995 R2 2.00122 0.01253 0.01833 0.00000 0.01833 2.01955 R3 3.14497 -0.03391 -0.33022 0.00000 -0.32572 2.81924 R4 2.81336 -0.00434 0.03485 0.00000 0.03413 2.84749 R5 2.46329 0.04745 0.20975 0.00000 0.20975 2.67304 R6 3.31821 -0.04693 -0.31767 0.00000 -0.31226 3.00595 R7 2.49771 0.03345 0.15650 0.00000 0.15650 2.65420 R8 2.77971 0.03621 0.06720 0.00000 0.05977 2.83948 R9 2.04231 0.00907 0.03097 0.00000 0.03097 2.07327 R10 2.74868 0.04139 0.06427 0.00000 0.05717 2.80585 R11 2.03686 0.00436 0.01628 0.00000 0.01628 2.05314 R12 2.06211 -0.00329 0.03686 0.00000 0.03686 2.09897 R13 2.04157 0.00413 0.01385 0.00000 0.01385 2.05543 R14 2.06477 -0.00508 0.03201 0.00000 0.03201 2.09678 R15 2.14488 -0.01153 0.00783 0.00000 0.00783 2.15271 R16 3.19997 -0.08254 -0.49753 0.00000 -0.49395 2.70601 R17 1.99740 0.02226 0.02653 0.00000 0.02653 2.02393 R18 3.17813 0.04042 0.03660 0.00000 0.03520 3.21333 R19 3.18635 0.01726 -0.03525 0.00000 -0.03107 3.15528 R20 2.75739 0.00779 0.00842 0.00000 0.00842 2.76581 A1 2.20404 -0.00424 0.04124 0.00000 0.03395 2.23799 A2 1.96478 0.00482 0.00545 0.00000 0.00672 1.97150 A3 1.86255 0.01488 0.02893 0.00000 0.02614 1.88869 A4 2.33120 -0.01936 0.00153 0.00000 -0.00665 2.32456 A5 1.87585 0.00437 0.00668 0.00000 0.00972 1.88557 A6 1.85548 0.02483 0.04876 0.00000 0.04749 1.90297 A7 2.17908 -0.01493 -0.02497 0.00000 -0.02403 2.15505 A8 1.96403 0.01021 0.02804 0.00000 0.02057 1.98459 A9 2.05114 0.00948 0.03211 0.00000 0.03277 2.08391 A10 2.07967 0.01296 0.04279 0.00000 0.04595 2.12562 A11 2.02961 -0.01292 -0.01625 0.00000 -0.02411 2.00550 A12 2.06775 0.00197 0.00391 0.00000 0.00434 2.07210 A13 2.09611 0.00887 0.03538 0.00000 0.03528 2.13139 A14 2.16059 -0.00169 0.00919 0.00000 0.00909 2.16968 A15 2.02386 -0.00737 -0.04596 0.00000 -0.04606 1.97780 A16 2.08246 0.00978 0.03700 0.00000 0.03697 2.11944 A17 2.17072 -0.00323 0.00438 0.00000 0.00436 2.17509 A18 2.02721 -0.00653 -0.04220 0.00000 -0.04223 1.98498 A19 1.90147 0.00480 0.06235 0.00000 0.04551 1.94698 A20 1.87272 0.01486 0.10492 0.00000 0.08903 1.96174 A21 2.14432 -0.01811 -0.10682 0.00000 -0.10732 2.03700 A22 1.90299 0.00646 0.09673 0.00000 0.08599 1.98899 A23 1.57886 0.00771 -0.03718 0.00000 -0.03133 1.54753 A24 2.02753 -0.01225 -0.08271 0.00000 -0.08017 1.94737 A25 1.49080 0.04262 0.20059 0.00000 0.21008 1.70088 A26 1.67008 0.01231 0.03047 0.00000 0.01882 1.68890 A27 2.04338 -0.01632 -0.08107 0.00000 -0.07575 1.96763 A28 1.69808 0.02095 0.05679 0.00000 0.04741 1.74549 A29 2.04217 -0.03266 -0.12445 0.00000 -0.12577 1.91640 A30 2.31983 -0.00336 0.01356 0.00000 0.01682 2.33666 A31 1.94595 0.00258 0.06144 0.00000 0.06413 2.01008 A32 1.67543 0.00742 0.01638 0.00000 0.01432 1.68975 A33 2.09358 -0.01728 -0.08180 0.00000 -0.08077 2.01281 A34 1.70160 0.00931 0.07457 0.00000 0.07887 1.78046 D1 0.00917 0.00142 -0.00297 0.00000 -0.00404 0.00514 D2 2.66535 0.00604 0.05919 0.00000 0.05659 2.72194 D3 -2.32532 -0.02647 -0.10890 0.00000 -0.11265 -2.43796 D4 0.33086 -0.02186 -0.04675 0.00000 -0.05202 0.27884 D5 -1.28502 0.01813 0.06013 0.00000 0.05929 -1.22574 D6 -2.97610 -0.00599 -0.00852 0.00000 -0.01367 -2.98977 D7 0.77581 0.00088 0.01514 0.00000 0.00850 0.78431 D8 2.51003 0.00348 -0.03421 0.00000 -0.03343 2.47659 D9 0.81895 -0.02064 -0.10286 0.00000 -0.10639 0.71256 D10 -1.71233 -0.01377 -0.07919 0.00000 -0.08422 -1.79654 D11 -0.00084 -0.00553 -0.00676 0.00000 -0.00479 -0.00563 D12 -2.68797 -0.02027 -0.09704 0.00000 -0.09156 -2.77953 D13 2.35365 0.02343 0.09866 0.00000 0.09978 2.45344 D14 -0.33347 0.00868 0.00838 0.00000 0.01301 -0.32046 D15 3.12713 0.00385 0.00157 0.00000 0.00276 3.12989 D16 -0.09554 0.00066 -0.02381 0.00000 -0.02261 -0.11815 D17 0.76647 -0.01891 -0.08969 0.00000 -0.09088 0.67559 D18 -2.45620 -0.02210 -0.11506 0.00000 -0.11625 -2.57246 D19 1.23677 -0.00627 -0.01232 0.00000 -0.01658 1.22019 D20 2.89768 0.00989 0.03056 0.00000 0.03756 2.93524 D21 -0.82522 -0.00459 -0.01408 0.00000 -0.00495 -0.83017 D22 -2.46901 -0.00426 0.04444 0.00000 0.03954 -2.42947 D23 -0.80810 0.01190 0.08732 0.00000 0.09368 -0.71442 D24 1.75218 -0.00258 0.04268 0.00000 0.05117 1.80335 D25 3.10099 -0.00126 -0.00699 0.00000 -0.00462 3.09637 D26 0.04281 -0.00140 0.00758 0.00000 0.00994 0.05275 D27 -0.51547 0.01389 0.08521 0.00000 0.08285 -0.43262 D28 2.70953 0.01376 0.09978 0.00000 0.09741 2.80694 D29 -0.79288 0.01120 0.12073 0.00000 0.12948 -0.66340 D30 -2.85075 -0.00724 -0.06769 0.00000 -0.07155 -2.92230 D31 1.01194 0.01557 0.06704 0.00000 0.06705 1.07899 D32 2.76702 0.00460 0.05591 0.00000 0.06252 2.82954 D33 0.70915 -0.01384 -0.13250 0.00000 -0.13851 0.57064 D34 -1.71135 0.00898 0.00223 0.00000 0.00009 -1.71126 D35 0.86363 -0.01692 -0.13044 0.00000 -0.13436 0.72927 D36 2.90230 0.00715 0.06674 0.00000 0.07147 2.97377 D37 -1.32156 -0.00173 -0.01586 0.00000 -0.01406 -1.33562 D38 -2.75994 -0.00912 -0.05663 0.00000 -0.06331 -2.82325 D39 -0.72126 0.01495 0.14055 0.00000 0.14252 -0.57875 D40 1.33806 0.00607 0.05795 0.00000 0.05699 1.39505 D41 -0.45685 -0.00879 -0.04576 0.00000 -0.03778 -0.49464 D42 1.51647 -0.00262 -0.02920 0.00000 -0.02917 1.48731 D43 -2.81976 0.00631 0.04322 0.00000 0.03654 -2.78322 D44 -0.49191 -0.01824 -0.11215 0.00000 -0.11654 -0.60845 D45 1.29239 -0.00675 -0.03043 0.00000 -0.03742 1.25497 D46 1.23941 0.00663 0.02142 0.00000 0.02803 1.26744 D47 3.02370 0.01812 0.10314 0.00000 0.10715 3.13085 D48 -2.74084 -0.01144 -0.05923 0.00000 -0.05743 -2.79827 D49 -0.95655 0.00006 0.02249 0.00000 0.02169 -0.93486 D50 -0.57056 0.00005 -0.00789 0.00000 -0.00363 -0.57419 D51 -2.68841 0.01432 0.05878 0.00000 0.05880 -2.62961 Item Value Threshold Converged? Maximum Force 0.082535 0.000450 NO RMS Force 0.018761 0.000300 NO Maximum Displacement 0.428998 0.001800 NO RMS Displacement 0.119490 0.001200 NO Predicted change in Energy=-8.163867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.150121 -1.383424 0.361239 2 6 0 -3.202180 -0.132890 0.245810 3 6 0 -3.976700 1.159394 0.271217 4 6 0 -6.000578 -0.255958 0.319200 5 1 0 -1.450693 -1.454532 0.213258 6 1 0 -5.422147 -2.414915 0.425674 7 6 0 -1.820101 -0.432798 0.218187 8 6 0 -3.370080 2.426164 0.278043 9 1 0 -7.092675 -0.354078 0.356501 10 1 0 -3.961720 3.338563 0.254616 11 1 0 -2.276151 2.601635 0.217475 12 1 0 -1.016999 0.325680 0.102211 13 6 0 -5.381809 1.011674 0.782708 14 1 0 -6.016154 1.936432 0.582408 15 6 0 -3.938359 -1.167198 1.204199 16 1 0 -3.430820 -2.069388 0.929363 17 8 0 -5.531116 0.552590 2.130841 18 16 0 -4.295905 -0.421772 2.690110 19 8 0 -4.990676 -1.266145 3.662972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317678 0.000000 3 C 2.801954 1.506826 0.000000 4 C 1.412878 2.802064 2.470144 0.000000 5 H 3.703070 2.194426 3.635476 4.706300 0.000000 6 H 1.068702 3.188768 3.858609 2.237636 4.091443 7 C 3.466004 1.414514 2.681195 4.185435 1.086475 8 C 4.205762 2.564759 1.404543 3.756993 4.329902 9 H 2.198429 3.898349 3.465137 1.097130 5.750085 10 H 4.870403 3.553585 2.179283 4.133001 5.411167 11 H 4.915391 2.887207 2.230429 4.695482 4.139311 12 H 4.480048 2.237393 3.079525 5.022097 1.835641 13 C 2.442910 2.519736 1.502590 1.484792 4.675481 14 H 3.438076 3.509108 2.204541 2.208188 5.698978 15 C 1.491878 1.590679 2.506981 2.422050 2.693141 16 H 1.936313 2.066287 3.340086 3.203823 2.193571 17 O 2.650433 3.073624 2.498524 2.038673 4.935131 18 S 2.660470 2.693379 2.907408 2.924828 3.911090 19 O 3.307660 4.019948 4.291316 3.636096 4.946463 6 7 8 9 10 6 H 0.000000 7 C 4.116621 0.000000 8 C 5.260116 3.252643 0.000000 9 H 2.653771 5.274975 4.646893 0.000000 10 H 5.938402 4.337167 1.087684 4.842402 0.000000 11 H 5.925067 3.068513 1.109567 5.652829 1.839996 12 H 5.198156 1.110727 3.159105 6.118871 4.215694 13 C 3.445375 3.884706 2.510483 2.230245 2.776679 14 H 4.394500 4.832470 2.708170 2.540938 2.508808 15 C 2.089144 2.449199 3.754059 3.365927 4.604794 16 H 2.082901 2.403873 4.542895 4.084072 5.475679 17 O 3.424259 4.289622 3.407817 2.531560 3.707407 18 S 3.220048 3.498589 3.845252 3.643108 4.492597 19 O 3.462071 4.755370 5.264715 4.022813 5.820565 11 12 13 14 15 11 H 0.000000 12 H 2.603598 0.000000 13 C 3.534484 4.470485 0.000000 14 H 3.816189 5.274151 1.139163 0.000000 15 C 4.235642 3.460839 2.647391 3.786340 0.000000 16 H 4.864000 3.499580 3.649768 4.780264 1.071017 17 O 4.295853 4.954198 1.431961 2.132586 2.520557 18 S 4.397081 4.243481 2.621476 3.600387 1.700421 19 O 5.848061 5.568037 3.692880 4.560480 2.676327 16 17 18 19 16 H 0.000000 17 O 3.567851 0.000000 18 S 2.561882 1.669703 0.000000 19 O 3.248225 2.438708 1.463603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508208 -0.135028 1.761618 2 6 0 -1.251348 -0.806734 0.410912 3 6 0 -1.497487 0.606994 -0.048779 4 6 0 0.342924 1.238166 1.473100 5 1 0 -1.511752 -2.982555 0.527084 6 1 0 1.232565 -0.594290 2.399198 7 6 0 -1.845096 -2.048259 0.083914 8 6 0 -2.473734 0.954460 -0.996909 9 1 0 0.996991 2.003263 1.909584 10 1 0 -2.651512 1.991043 -1.274303 11 1 0 -3.184642 0.239869 -1.460708 12 1 0 -2.742849 -2.162695 -0.560026 13 6 0 -0.334312 1.529228 0.184209 14 1 0 -0.614398 2.624716 0.045827 15 6 0 0.318901 -1.007672 0.566480 16 1 0 0.336094 -1.942520 1.088821 17 8 0 0.886802 1.208509 -0.491462 18 16 0 1.115163 -0.413822 -0.813644 19 8 0 2.574268 -0.526334 -0.791593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5348683 1.0380004 0.9111248 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 352.2082266832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996812 -0.048660 -0.050934 0.037477 Ang= -9.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942054586529E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0027 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 -0.076198707 0.046433781 0.037077156 2 6 0.075799272 0.005833664 0.068613648 3 6 0.068482700 0.051349682 0.020875326 4 6 0.013289475 -0.077435104 -0.021348815 5 1 -0.003107968 0.006817949 0.006710444 6 1 -0.013397784 -0.005693702 -0.020379237 7 6 -0.061160407 0.036302770 -0.019034243 8 6 -0.020932634 -0.060046713 -0.013434966 9 1 0.007395481 0.001987400 -0.016704038 10 1 0.003026815 -0.004890127 0.005806335 11 1 -0.017041873 -0.006566595 -0.003239626 12 1 -0.016333715 -0.010968294 -0.007267160 13 6 -0.022729492 0.004703416 -0.036026154 14 1 0.007972633 -0.010244242 0.012515367 15 6 0.018007833 0.002181027 -0.126162155 16 1 0.024230498 -0.028790752 0.028118197 17 8 -0.006170049 0.049516374 0.023947003 18 16 0.017092539 0.005458814 0.063376367 19 8 0.001775384 -0.005949347 -0.003443451 ------------------------------------------------------------------- Cartesian Forces: Max 0.126162155 RMS 0.035993186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085188324 RMS 0.018831329 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01011 0.01056 0.01251 0.01496 Eigenvalues --- 0.01794 0.01798 0.01825 0.01828 0.01918 Eigenvalues --- 0.02072 0.03049 0.04149 0.04754 0.05404 Eigenvalues --- 0.06128 0.07010 0.08268 0.08860 0.09555 Eigenvalues --- 0.10934 0.11565 0.12222 0.13598 0.14142 Eigenvalues --- 0.15365 0.15958 0.15999 0.16001 0.16005 Eigenvalues --- 0.16496 0.18228 0.19214 0.20007 0.21530 Eigenvalues --- 0.22604 0.23848 0.26184 0.33519 0.33645 Eigenvalues --- 0.33654 0.33748 0.36005 0.37029 0.37581 Eigenvalues --- 0.41106 0.42112 0.48053 0.51357 0.52627 Eigenvalues --- 0.87613 RFO step: Lambda=-9.68516695D-02 EMin= 8.64771148D-03 Quartic linear search produced a step of -0.12924. Iteration 1 RMS(Cart)= 0.08715612 RMS(Int)= 0.00379546 Iteration 2 RMS(Cart)= 0.00451665 RMS(Int)= 0.00202376 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00202372 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00202372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66995 -0.05408 -0.02463 -0.06600 -0.09178 2.57817 R2 2.01955 0.00768 -0.00237 0.01942 0.01705 2.03661 R3 2.81924 0.04468 0.04210 0.12172 0.16399 2.98324 R4 2.84749 -0.03187 -0.00441 -0.04719 -0.05071 2.79678 R5 2.67304 -0.08519 -0.02711 -0.10155 -0.12866 2.54439 R6 3.00595 -0.01212 0.04036 -0.14847 -0.10861 2.89733 R7 2.65420 -0.07964 -0.02023 -0.10003 -0.12025 2.53395 R8 2.83948 0.01066 -0.00772 0.04803 0.04068 2.88017 R9 2.07327 -0.00811 -0.00400 -0.00890 -0.01290 2.06038 R10 2.80585 0.03998 -0.00739 0.10631 0.09800 2.90385 R11 2.05314 -0.00750 -0.00210 -0.01080 -0.01291 2.04023 R12 2.09897 -0.01854 -0.00476 -0.01971 -0.02448 2.07449 R13 2.05543 -0.00587 -0.00179 -0.00810 -0.00989 2.04553 R14 2.09678 -0.01766 -0.00414 -0.01936 -0.02349 2.07328 R15 2.15271 -0.01496 -0.00101 -0.02802 -0.02903 2.12368 R16 2.70601 0.01700 0.06384 -0.06538 -0.00031 2.70571 R17 2.02393 0.02852 -0.00343 0.05688 0.05345 2.07738 R18 3.21333 0.05516 -0.00455 0.14138 0.13566 3.34899 R19 3.15528 0.02455 0.00402 0.10296 0.10807 3.26335 R20 2.76581 0.00030 -0.00109 0.00190 0.00081 2.76662 A1 2.23799 -0.01604 -0.00439 -0.02997 -0.03901 2.19899 A2 1.97150 0.00906 -0.00087 0.02468 0.02186 1.99336 A3 1.88869 0.01898 -0.00338 0.09121 0.08642 1.97511 A4 2.32456 -0.02095 0.00086 -0.05951 -0.06361 2.26095 A5 1.88557 0.00381 -0.00126 0.02010 0.01766 1.90323 A6 1.90297 0.02480 -0.00614 0.10053 0.09717 2.00014 A7 2.15505 -0.00895 0.00311 -0.02723 -0.02430 2.13075 A8 1.98459 0.00826 -0.00266 0.02649 0.02360 2.00819 A9 2.08391 0.00418 -0.00423 0.02540 0.01976 2.10367 A10 2.12562 0.00005 -0.00594 0.01378 0.00775 2.13337 A11 2.00550 -0.00016 0.00312 -0.01108 -0.00887 1.99663 A12 2.07210 0.00169 -0.00056 0.01662 0.01636 2.08846 A13 2.13139 0.00149 -0.00456 0.01361 0.00900 2.14039 A14 2.16968 -0.00472 -0.00117 -0.01485 -0.01607 2.15361 A15 1.97780 0.00302 0.00595 -0.00066 0.00524 1.98305 A16 2.11944 0.00278 -0.00478 0.01857 0.01378 2.13322 A17 2.17509 -0.00551 -0.00056 -0.01815 -0.01872 2.15636 A18 1.98498 0.00282 0.00546 0.00016 0.00561 1.99060 A19 1.94698 -0.00609 -0.00588 0.01505 0.01243 1.95940 A20 1.96174 0.00250 -0.01151 0.01539 0.00330 1.96504 A21 2.03700 -0.00916 0.01387 -0.08147 -0.07103 1.96597 A22 1.98899 0.00182 -0.01111 0.01827 0.00807 1.99706 A23 1.54753 0.02302 0.00405 0.09298 0.09784 1.64536 A24 1.94737 -0.00882 0.01036 -0.04690 -0.03929 1.90808 A25 1.70088 0.01117 -0.02715 0.11544 0.08613 1.78701 A26 1.68890 0.01842 -0.00243 0.08923 0.08216 1.77106 A27 1.96763 -0.00144 0.00979 -0.03655 -0.02455 1.94308 A28 1.74549 0.01749 -0.00613 0.08548 0.07325 1.81874 A29 1.91640 -0.01378 0.01625 -0.09006 -0.07591 1.84049 A30 2.33666 -0.02027 -0.00217 -0.08498 -0.08513 2.25153 A31 2.01008 -0.00898 -0.00829 -0.02260 -0.03100 1.97908 A32 1.68975 -0.00671 -0.00185 0.00521 0.00181 1.69156 A33 2.01281 -0.00289 0.01044 -0.03668 -0.02511 1.98770 A34 1.78046 0.00317 -0.01019 0.02663 0.01704 1.79750 D1 0.00514 0.00583 0.00052 0.02494 0.02356 0.02869 D2 2.72194 0.01023 -0.00731 0.07717 0.06761 2.78954 D3 -2.43796 -0.02297 0.01456 -0.15615 -0.13884 -2.57680 D4 0.27884 -0.01857 0.00672 -0.10392 -0.09479 0.18404 D5 -1.22574 0.01647 -0.00766 0.09965 0.09703 -1.12871 D6 -2.98977 -0.00588 0.00177 -0.01833 -0.01545 -3.00522 D7 0.78431 0.00617 -0.00110 0.04534 0.04608 0.83039 D8 2.47659 0.00679 0.00432 -0.00210 0.00251 2.47910 D9 0.71256 -0.01556 0.01375 -0.12009 -0.10996 0.60259 D10 -1.79654 -0.00351 0.01088 -0.05642 -0.04844 -1.84498 D11 -0.00563 -0.00992 0.00062 -0.05183 -0.04769 -0.05332 D12 -2.77953 -0.02150 0.01183 -0.13135 -0.11435 -2.89388 D13 2.45344 0.01589 -0.01290 0.10399 0.09173 2.54517 D14 -0.32046 0.00430 -0.00168 0.02447 0.02507 -0.29539 D15 3.12989 0.00435 -0.00036 0.01161 0.01023 3.14012 D16 -0.11815 0.00202 0.00292 -0.01169 -0.00979 -0.12793 D17 0.67559 -0.01570 0.01175 -0.12264 -0.10987 0.56572 D18 -2.57246 -0.01802 0.01502 -0.14594 -0.12988 -2.70234 D19 1.22019 -0.01533 0.00214 -0.08056 -0.08099 1.13920 D20 2.93524 0.00857 -0.00485 0.04741 0.04368 2.97893 D21 -0.83017 -0.01441 0.00064 -0.06439 -0.06494 -0.89511 D22 -2.42947 -0.01337 -0.00511 -0.02424 -0.02664 -2.45610 D23 -0.71442 0.01053 -0.01211 0.10373 0.09804 -0.61638 D24 1.80335 -0.01245 -0.00661 -0.00806 -0.01058 1.79277 D25 3.09637 -0.00152 0.00060 0.00584 0.00722 3.10359 D26 0.05275 -0.00280 -0.00128 -0.00200 -0.00251 0.05023 D27 -0.43262 0.01127 -0.01071 0.08898 0.07750 -0.35512 D28 2.80694 0.00999 -0.01259 0.08114 0.06777 2.87471 D29 -0.66340 -0.00027 -0.01673 0.01667 0.00132 -0.66208 D30 -2.92230 0.00033 0.00925 -0.03446 -0.02376 -2.94606 D31 1.07899 0.01985 -0.00867 0.09918 0.09068 1.16967 D32 2.82954 -0.00826 -0.00808 -0.04715 -0.05406 2.77548 D33 0.57064 -0.00766 0.01790 -0.09829 -0.07914 0.49150 D34 -1.71126 0.01186 -0.00001 0.03535 0.03530 -1.67596 D35 0.72927 0.00010 0.01736 -0.02428 -0.00626 0.72301 D36 2.97377 -0.00024 -0.00924 0.02616 0.01685 2.99062 D37 -1.33562 0.00118 0.00182 0.02127 0.02361 -1.31201 D38 -2.82325 0.00395 0.00818 0.02579 0.03454 -2.78871 D39 -0.57875 0.00361 -0.01842 0.07623 0.05765 -0.52110 D40 1.39505 0.00504 -0.00737 0.07134 0.06440 1.45945 D41 -0.49464 -0.01135 0.00488 -0.09591 -0.08707 -0.58171 D42 1.48731 -0.00764 0.00377 -0.04452 -0.03945 1.44786 D43 -2.78322 0.00273 -0.00472 0.00743 0.00298 -2.78024 D44 -0.60845 0.00342 0.01506 -0.03343 -0.01892 -0.62737 D45 1.25497 0.00270 0.00484 -0.01018 -0.00542 1.24955 D46 1.26744 0.00846 -0.00362 0.03645 0.03024 1.29768 D47 3.13085 0.00774 -0.01385 0.05971 0.04375 -3.10859 D48 -2.79827 -0.00392 0.00742 -0.04107 -0.03226 -2.83053 D49 -0.93486 -0.00464 -0.00280 -0.01782 -0.01875 -0.95361 D50 -0.57419 0.01089 0.00047 0.06532 0.06747 -0.50671 D51 -2.62961 0.01518 -0.00760 0.09574 0.08914 -2.54048 Item Value Threshold Converged? Maximum Force 0.085188 0.000450 NO RMS Force 0.018831 0.000300 NO Maximum Displacement 0.296844 0.001800 NO RMS Displacement 0.087690 0.001200 NO Predicted change in Energy=-7.153476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.247021 -1.398086 0.349643 2 6 0 -3.174033 -0.139751 0.323083 3 6 0 -3.941307 1.125798 0.330117 4 6 0 -6.047470 -0.295605 0.277806 5 1 0 -1.399928 -1.319567 0.239472 6 1 0 -5.579230 -2.423325 0.345595 7 6 0 -1.845069 -0.335986 0.232404 8 6 0 -3.339552 2.323701 0.299210 9 1 0 -7.134486 -0.368034 0.234050 10 1 0 -3.898834 3.249994 0.269484 11 1 0 -2.253069 2.454643 0.221027 12 1 0 -1.127719 0.470022 0.030240 13 6 0 -5.391327 0.999157 0.782158 14 1 0 -5.988244 1.930418 0.583734 15 6 0 -3.916388 -1.179670 1.170544 16 1 0 -3.381339 -2.119627 0.973896 17 8 0 -5.508841 0.646680 2.164907 18 16 0 -4.238541 -0.382849 2.720387 19 8 0 -4.912588 -1.238877 3.698274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.425158 0.000000 3 C 2.841701 1.479991 0.000000 4 C 1.364311 2.878016 2.541466 0.000000 5 H 3.849471 2.132231 3.527979 4.759161 0.000000 6 H 1.077726 3.316653 3.908875 2.179687 4.323900 7 C 3.565821 1.346432 2.557455 4.202840 1.079644 8 C 4.182425 2.469122 1.340908 3.767498 4.127846 9 H 2.153344 3.968025 3.526635 1.090305 5.812968 10 H 4.840318 3.466782 2.125485 4.145838 5.208293 11 H 4.880965 2.754900 2.151250 4.686637 3.869477 12 H 4.534368 2.155222 2.904521 4.985120 1.822224 13 C 2.440220 2.534611 1.524119 1.536654 4.647823 14 H 3.418062 3.503330 2.213976 2.247727 5.633255 15 C 1.578661 1.533203 2.454001 2.473876 2.686827 16 H 2.095491 2.094383 3.355712 3.304519 2.259528 17 O 2.746781 3.076055 2.460320 2.176964 4.945361 18 S 2.769146 2.634262 2.842139 3.040729 3.884599 19 O 3.369055 3.952539 4.228423 3.725227 4.930376 6 7 8 9 10 6 H 0.000000 7 C 4.279457 0.000000 8 C 5.249053 3.051537 0.000000 9 H 2.579822 5.289514 4.653086 0.000000 10 H 5.917437 4.132624 1.082450 4.853949 0.000000 11 H 5.905374 2.820320 1.097134 5.638786 1.828517 12 H 5.318539 1.097775 2.898392 6.068371 3.932501 13 C 3.455326 3.828941 2.489465 2.282156 2.748933 14 H 4.379392 4.735602 2.692804 2.592109 2.491118 15 C 2.234337 2.425340 3.655895 3.448467 4.520413 16 H 2.306018 2.468059 4.494453 4.207322 5.440296 17 O 3.569283 4.257162 3.316479 2.720400 3.600276 18 S 3.405969 3.452675 3.741081 3.816882 4.395437 19 O 3.617705 4.715628 5.169143 4.206667 5.738837 11 12 13 14 15 11 H 0.000000 12 H 2.289440 0.000000 13 C 3.504564 4.361619 0.000000 14 H 3.789182 5.105274 1.123801 0.000000 15 C 4.108095 3.434887 2.659620 3.782801 0.000000 16 H 4.771138 3.560277 3.715324 4.832292 1.099303 17 O 4.200886 4.876704 1.431797 2.092347 2.619202 18 S 4.270861 4.200177 2.644917 3.602492 1.772207 19 O 5.727685 5.540762 3.706983 4.571851 2.717598 16 17 18 19 16 H 0.000000 17 O 3.687442 0.000000 18 S 2.607955 1.726890 0.000000 19 O 3.246950 2.502410 1.464031 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549484 0.145706 1.835414 2 6 0 -1.229137 -0.757931 0.456524 3 6 0 -1.444256 0.578074 -0.142798 4 6 0 0.381541 1.429867 1.406383 5 1 0 -1.656126 -2.823492 0.768842 6 1 0 1.243548 -0.183933 2.591130 7 6 0 -1.913947 -1.901930 0.268960 8 6 0 -2.395294 0.801934 -1.061192 9 1 0 0.979759 2.255204 1.793319 10 1 0 -2.577417 1.785156 -1.475684 11 1 0 -3.104554 0.035962 -1.398744 12 1 0 -2.845551 -1.960640 -0.308773 13 6 0 -0.288439 1.556548 0.029291 14 1 0 -0.565867 2.607100 -0.257594 15 6 0 0.267101 -0.947621 0.732207 16 1 0 0.317284 -1.872988 1.323515 17 8 0 0.881349 1.160751 -0.695269 18 16 0 1.081795 -0.551790 -0.791050 19 8 0 2.535887 -0.715953 -0.745725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5005580 1.0381733 0.9296265 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6848348688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998088 0.060601 -0.001772 0.012010 Ang= 7.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.256944756071E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0007 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 -0.008450351 0.024050271 0.053491240 2 6 0.016335730 0.004451690 0.050551421 3 6 0.012375287 0.009881861 0.013701731 4 6 0.018487573 -0.020248095 -0.000916494 5 1 0.002000708 0.001572252 0.005870189 6 1 0.000635194 -0.000157340 -0.012781219 7 6 -0.004122661 0.015113421 -0.020688606 8 6 0.000173581 -0.002126590 -0.012080829 9 1 0.005808501 0.005896137 -0.013306057 10 1 0.002023550 0.001153375 0.004916989 11 1 -0.008234931 -0.000652611 -0.002366540 12 1 -0.006200995 -0.007483506 -0.004552062 13 6 -0.020891123 -0.019977657 -0.026018177 14 1 0.003618936 -0.007972205 0.007159111 15 6 -0.028652457 -0.016130064 -0.098885801 16 1 0.004324277 -0.009543378 0.023806176 17 8 0.010006291 0.024682555 0.012462980 18 16 -0.002759053 -0.001241737 0.026032930 19 8 0.003521943 -0.001268379 -0.006396982 ------------------------------------------------------------------- Cartesian Forces: Max 0.098885801 RMS 0.020442545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022576047 RMS 0.007477099 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.85D-02 DEPred=-7.15D-02 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.4270D+00 1.9142D+00 Trust test= 9.58D-01 RLast= 6.38D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00845 0.00949 0.01026 0.01142 0.01362 Eigenvalues --- 0.01661 0.01797 0.01810 0.01824 0.01847 Eigenvalues --- 0.01864 0.03517 0.04391 0.04835 0.05417 Eigenvalues --- 0.06171 0.07235 0.08059 0.08976 0.10092 Eigenvalues --- 0.11151 0.11787 0.13078 0.13261 0.14288 Eigenvalues --- 0.15439 0.15980 0.16000 0.16001 0.16091 Eigenvalues --- 0.16671 0.18948 0.19640 0.20069 0.21798 Eigenvalues --- 0.23451 0.25346 0.26011 0.33466 0.33635 Eigenvalues --- 0.33647 0.33717 0.35819 0.36724 0.37209 Eigenvalues --- 0.40396 0.42110 0.49486 0.51443 0.52635 Eigenvalues --- 0.87709 RFO step: Lambda=-5.01471620D-02 EMin= 8.45400514D-03 Quartic linear search produced a step of 0.46526. Iteration 1 RMS(Cart)= 0.08444516 RMS(Int)= 0.00967844 Iteration 2 RMS(Cart)= 0.01165985 RMS(Int)= 0.00531577 Iteration 3 RMS(Cart)= 0.00007152 RMS(Int)= 0.00531548 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00531548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57817 -0.02243 -0.04270 -0.04934 -0.09587 2.48231 R2 2.03661 0.00000 0.00793 -0.00360 0.00433 2.04094 R3 2.98324 -0.02258 0.07630 -0.31782 -0.24021 2.74303 R4 2.79678 -0.00378 -0.02359 0.00578 -0.01653 2.78024 R5 2.54439 -0.00825 -0.05986 0.00689 -0.05297 2.49142 R6 2.89733 0.00118 -0.05053 0.08584 0.03854 2.93588 R7 2.53395 -0.00394 -0.05595 0.01471 -0.04124 2.49271 R8 2.88017 -0.00156 0.01893 -0.02416 -0.00835 2.87182 R9 2.06038 -0.00565 -0.00600 -0.01597 -0.02198 2.03840 R10 2.90385 -0.00519 0.04560 -0.05958 -0.01884 2.88501 R11 2.04023 -0.00057 -0.00601 0.00051 -0.00550 2.03473 R12 2.07449 -0.00871 -0.01139 -0.01042 -0.02181 2.05269 R13 2.04553 -0.00019 -0.00460 0.00116 -0.00344 2.04209 R14 2.07328 -0.00806 -0.01093 -0.00926 -0.02019 2.05310 R15 2.12368 -0.00979 -0.01351 -0.02239 -0.03589 2.08778 R16 2.70571 0.00608 -0.00014 0.09716 0.10040 2.80611 R17 2.07738 0.00601 0.02487 0.00936 0.03423 2.11161 R18 3.34899 0.02066 0.06312 0.05894 0.12019 3.46918 R19 3.26335 0.00335 0.05028 0.00359 0.05770 3.32105 R20 2.76662 -0.00515 0.00038 -0.00744 -0.00707 2.75955 A1 2.19899 -0.00549 -0.01815 -0.00343 -0.03497 2.16402 A2 1.99336 0.00710 0.01017 0.05716 0.06181 2.05517 A3 1.97511 0.00410 0.04021 0.01884 0.05099 2.02611 A4 2.26095 -0.01494 -0.02959 -0.04076 -0.08512 2.17583 A5 1.90323 -0.00003 0.00822 0.00559 0.00876 1.91199 A6 2.00014 0.02053 0.04521 0.10437 0.14948 2.14963 A7 2.13075 0.00302 -0.01131 0.02990 0.01890 2.14965 A8 2.00819 -0.00144 0.01098 -0.02181 -0.01565 1.99255 A9 2.10367 0.00033 0.00920 0.01057 0.01822 2.12189 A10 2.13337 0.00119 0.00361 0.01557 0.02082 2.15420 A11 1.99663 0.00282 -0.00413 0.01484 0.00692 2.00356 A12 2.08846 -0.00322 0.00761 -0.01536 -0.00830 2.08016 A13 2.14039 0.00262 0.00419 0.01550 0.01967 2.16006 A14 2.15361 -0.00122 -0.00748 -0.00252 -0.01002 2.14359 A15 1.98305 -0.00140 0.00244 -0.01201 -0.00959 1.97345 A16 2.13322 0.00296 0.00641 0.01658 0.02281 2.15603 A17 2.15636 -0.00112 -0.00871 -0.00092 -0.00980 2.14656 A18 1.99060 -0.00171 0.00261 -0.01351 -0.01107 1.97953 A19 1.95940 -0.00147 0.00578 -0.00725 0.00284 1.96225 A20 1.96504 -0.00252 0.00153 -0.01602 -0.01435 1.95070 A21 1.96597 -0.00205 -0.03305 -0.02515 -0.06778 1.89819 A22 1.99706 0.00253 0.00376 0.00842 0.01060 2.00766 A23 1.64536 0.00820 0.04552 0.05540 0.10279 1.74816 A24 1.90808 -0.00328 -0.01828 -0.00603 -0.02667 1.88141 A25 1.78701 0.00713 0.04007 0.06847 0.10455 1.89156 A26 1.77106 0.00875 0.03823 0.04061 0.06262 1.83368 A27 1.94308 -0.00054 -0.01142 -0.00047 -0.00795 1.93513 A28 1.81874 0.01060 0.03408 0.09087 0.10916 1.92790 A29 1.84049 -0.00803 -0.03532 -0.05372 -0.09004 1.75045 A30 2.25153 -0.01289 -0.03961 -0.10179 -0.13406 2.11747 A31 1.97908 -0.00390 -0.01442 -0.02158 -0.03898 1.94010 A32 1.69156 -0.00270 0.00084 0.00903 0.00420 1.69576 A33 1.98770 -0.00384 -0.01168 -0.02748 -0.03835 1.94935 A34 1.79750 0.00162 0.00793 0.02161 0.03310 1.83060 D1 0.02869 0.00301 0.01096 0.03536 0.04014 0.06883 D2 2.78954 0.00457 0.03145 0.07426 0.09858 2.88813 D3 -2.57680 -0.01093 -0.06460 -0.12792 -0.19166 -2.76846 D4 0.18404 -0.00937 -0.04410 -0.08902 -0.13322 0.05083 D5 -1.12871 0.01093 0.04514 0.11212 0.16315 -0.96557 D6 -3.00522 -0.00492 -0.00719 -0.01566 -0.02141 -3.02663 D7 0.83039 0.00517 0.02144 0.08548 0.10926 0.93965 D8 2.47910 0.00201 0.00117 -0.02087 -0.02281 2.45629 D9 0.60259 -0.01384 -0.05116 -0.14865 -0.20737 0.39522 D10 -1.84498 -0.00375 -0.02254 -0.04750 -0.07670 -1.92168 D11 -0.05332 -0.00647 -0.02219 -0.04754 -0.05715 -0.11047 D12 -2.89388 -0.01333 -0.05320 -0.11615 -0.15203 -3.04591 D13 2.54517 0.01260 0.04268 0.13354 0.17276 2.71793 D14 -0.29539 0.00574 0.01166 0.06493 0.07787 -0.21752 D15 3.14012 0.00179 0.00476 0.00672 0.00910 -3.13396 D16 -0.12793 0.00170 -0.00455 0.01595 0.00901 -0.11892 D17 0.56572 -0.01234 -0.05112 -0.15515 -0.20389 0.36183 D18 -2.70234 -0.01243 -0.06043 -0.14593 -0.20397 -2.90632 D19 1.13920 -0.00961 -0.03768 -0.07372 -0.11816 1.02104 D20 2.97893 0.00524 0.02032 0.01905 0.04220 3.02113 D21 -0.89511 -0.00892 -0.03021 -0.08126 -0.11243 -1.00753 D22 -2.45610 -0.00481 -0.01239 0.03285 0.02800 -2.42810 D23 -0.61638 0.01004 0.04561 0.12562 0.18837 -0.42801 D24 1.79277 -0.00412 -0.00492 0.02531 0.03374 1.82651 D25 3.10359 0.00085 0.00336 0.02650 0.03172 3.13531 D26 0.05023 -0.00099 -0.00117 -0.00433 -0.00365 0.04659 D27 -0.35512 0.00781 0.03606 0.09364 0.12784 -0.22728 D28 2.87471 0.00598 0.03153 0.06280 0.09247 2.96718 D29 -0.66208 0.00238 0.00061 0.01077 0.01138 -0.65071 D30 -2.94606 0.00241 -0.01105 0.01990 0.00682 -2.93924 D31 1.16967 0.01040 0.04219 0.06034 0.09920 1.26887 D32 2.77548 -0.00488 -0.02515 -0.06043 -0.08209 2.69338 D33 0.49150 -0.00484 -0.03682 -0.05130 -0.08664 0.40485 D34 -1.67596 0.00314 0.01642 -0.01086 0.00573 -1.67022 D35 0.72301 0.00492 -0.00291 0.07043 0.06400 0.78701 D36 2.99062 0.00225 0.00784 0.04846 0.05584 3.04646 D37 -1.31201 0.00357 0.01098 0.07321 0.08659 -1.22542 D38 -2.78871 0.00743 0.01607 0.11534 0.12650 -2.66220 D39 -0.52110 0.00476 0.02682 0.09337 0.11834 -0.40276 D40 1.45945 0.00608 0.02996 0.11812 0.14909 1.60855 D41 -0.58171 -0.01134 -0.04051 -0.14568 -0.18029 -0.76200 D42 1.44786 -0.00946 -0.01835 -0.13326 -0.14951 1.29835 D43 -2.78024 -0.00400 0.00139 -0.10155 -0.09979 -2.88004 D44 -0.62737 0.00069 -0.00880 -0.05279 -0.06399 -0.69136 D45 1.24955 0.00013 -0.00252 -0.03127 -0.03530 1.21425 D46 1.29768 0.00456 0.01407 -0.00144 0.00664 1.30432 D47 -3.10859 0.00400 0.02035 0.02009 0.03534 -3.07325 D48 -2.83053 0.00058 -0.01501 -0.01066 -0.02317 -2.85370 D49 -0.95361 0.00002 -0.00872 0.01086 0.00553 -0.94808 D50 -0.50671 0.00557 0.03139 0.08576 0.11709 -0.38963 D51 -2.54048 0.01008 0.04147 0.10650 0.14792 -2.39256 Item Value Threshold Converged? Maximum Force 0.022576 0.000450 NO RMS Force 0.007477 0.000300 NO Maximum Displacement 0.300290 0.001800 NO RMS Displacement 0.086115 0.001200 NO Predicted change in Energy=-4.691902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.256492 -1.388918 0.437638 2 6 0 -3.156978 -0.150281 0.414962 3 6 0 -3.907368 1.115027 0.393545 4 6 0 -5.993230 -0.314685 0.268126 5 1 0 -1.324953 -1.190762 0.224017 6 1 0 -5.628766 -2.397996 0.339582 7 6 0 -1.858612 -0.255661 0.211688 8 6 0 -3.328675 2.295469 0.285579 9 1 0 -7.054038 -0.346069 0.075143 10 1 0 -3.874288 3.227985 0.263600 11 1 0 -2.256425 2.419540 0.162032 12 1 0 -1.241232 0.582722 -0.097931 13 6 0 -5.368884 0.978287 0.786947 14 1 0 -5.941093 1.896429 0.562917 15 6 0 -3.994898 -1.239404 1.139789 16 1 0 -3.496205 -2.235870 1.056239 17 8 0 -5.449152 0.739200 2.250302 18 16 0 -4.244785 -0.430881 2.768914 19 8 0 -4.948909 -1.305096 3.702941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437765 0.000000 3 C 2.844613 1.471241 0.000000 4 C 1.313581 2.844805 2.531922 0.000000 5 H 3.942322 2.115508 3.466161 4.749975 0.000000 6 H 1.080019 3.341802 3.912475 2.116159 4.471418 7 C 3.588999 1.318400 2.471692 4.135425 1.076735 8 C 4.161047 2.455182 1.319085 3.730022 4.021505 9 H 2.109528 3.916745 3.483922 1.078676 5.792934 10 H 4.822507 3.456895 2.117208 4.128008 5.101568 11 H 4.855998 2.734767 2.116829 4.631517 3.729043 12 H 4.505165 2.114340 2.762820 4.849827 1.804413 13 C 2.395477 2.510890 1.519701 1.526683 4.623315 14 H 3.358255 3.458643 2.185249 2.231287 5.563663 15 C 1.451548 1.553600 2.471414 2.368171 2.823049 16 H 2.049050 2.208164 3.440455 3.247647 2.549348 17 O 2.802098 3.068177 2.442517 2.309917 4.983934 18 S 2.715922 2.608285 2.854131 3.053605 3.947067 19 O 3.280829 3.918600 4.230120 3.724175 5.024843 6 7 8 9 10 6 H 0.000000 7 C 4.338205 0.000000 8 C 5.227041 2.945304 0.000000 9 H 2.512317 5.198007 4.571689 0.000000 10 H 5.893694 4.025100 1.080630 4.787504 0.000000 11 H 5.883270 2.705073 1.086452 5.538342 1.811457 12 H 5.322269 1.086235 2.727270 5.889085 3.749813 13 C 3.415694 3.765045 2.479675 2.258391 2.751154 14 H 4.311556 4.628337 2.657231 2.550562 2.476755 15 C 2.156895 2.528406 3.697142 3.360039 4.554099 16 H 2.255593 2.704848 4.599458 4.146333 5.533979 17 O 3.677651 4.247078 3.283067 2.912866 3.552638 18 S 3.418567 3.501989 3.799894 3.893006 4.449850 19 O 3.601225 4.779132 5.221838 4.302583 5.790743 11 12 13 14 15 11 H 0.000000 12 H 2.114733 0.000000 13 C 3.486421 4.239928 0.000000 14 H 3.743144 4.924554 1.104806 0.000000 15 C 4.167273 3.526296 2.632583 3.735493 0.000000 16 H 4.899949 3.789652 3.729645 4.826669 1.117416 17 O 4.168683 4.821335 1.484929 2.104389 2.694989 18 S 4.344457 4.274052 2.679094 3.627706 1.835811 19 O 5.801760 5.635366 3.727364 4.592815 2.735727 16 17 18 19 16 H 0.000000 17 O 3.753775 0.000000 18 S 2.598387 1.757426 0.000000 19 O 3.159387 2.557254 1.460291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591170 0.140484 1.782629 2 6 0 -1.166890 -0.824260 0.396558 3 6 0 -1.450697 0.506119 -0.163884 4 6 0 0.300187 1.376104 1.444891 5 1 0 -1.708231 -2.853876 0.647522 6 1 0 1.246465 -0.123794 2.599444 7 6 0 -1.926522 -1.888020 0.224642 8 6 0 -2.442170 0.739570 -1.002019 9 1 0 0.740070 2.240452 1.917063 10 1 0 -2.659379 1.715189 -1.412807 11 1 0 -3.149893 -0.025494 -1.308911 12 1 0 -2.895479 -1.846677 -0.264561 13 6 0 -0.351227 1.528248 0.072567 14 1 0 -0.683299 2.552153 -0.176314 15 6 0 0.328142 -0.905544 0.811220 16 1 0 0.532081 -1.861919 1.351936 17 8 0 0.802364 1.199868 -0.802880 18 16 0 1.134779 -0.525808 -0.793566 19 8 0 2.588791 -0.627281 -0.704113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344561 1.0182478 0.9263646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8741415798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.004316 0.000058 -0.015204 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.631062425526E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 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 -0.015779423 -0.033866585 0.012101844 2 6 -0.020770217 -0.010215570 0.038562470 3 6 -0.010910462 -0.010390143 0.010410225 4 6 -0.021986044 0.039935981 0.002731893 5 1 0.002858520 -0.001130634 0.004077309 6 1 -0.001640107 -0.006450090 -0.009176858 7 6 0.018725742 -0.005396153 -0.016091995 8 6 0.009241355 0.021836110 -0.009910305 9 1 -0.001240723 0.005679754 -0.010675445 10 1 0.000413434 0.002122513 0.002795208 11 1 -0.001177073 0.001686852 -0.001660776 12 1 0.000293975 -0.002189884 -0.001702042 13 6 -0.013527316 -0.015750745 0.007721941 14 1 -0.003175197 -0.001725309 0.006400601 15 6 0.044314608 0.000903523 -0.034562904 16 1 0.007071264 0.004686063 0.015801353 17 8 0.017658781 0.006469101 -0.020477544 18 16 -0.013136449 0.004071119 0.008514292 19 8 0.002765332 -0.000275905 -0.004859268 ------------------------------------------------------------------- Cartesian Forces: Max 0.044314608 RMS 0.014930613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039242934 RMS 0.008161092 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.20D-02 DEPred=-4.69D-02 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 2.4000D+00 2.6985D+00 Trust test= 6.82D-01 RLast= 9.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.00865 0.00951 0.01070 0.01181 Eigenvalues --- 0.01517 0.01752 0.01798 0.01808 0.01831 Eigenvalues --- 0.01896 0.04023 0.04535 0.04840 0.05284 Eigenvalues --- 0.05794 0.07417 0.07691 0.09599 0.10913 Eigenvalues --- 0.10996 0.12766 0.14124 0.14365 0.15303 Eigenvalues --- 0.15842 0.15989 0.16000 0.16003 0.16794 Eigenvalues --- 0.18330 0.19422 0.19928 0.21442 0.22165 Eigenvalues --- 0.24168 0.25836 0.27573 0.33601 0.33646 Eigenvalues --- 0.33698 0.33874 0.36248 0.37073 0.37372 Eigenvalues --- 0.41965 0.44583 0.49357 0.52616 0.54297 Eigenvalues --- 0.87662 RFO step: Lambda=-3.49543714D-02 EMin= 8.08731114D-03 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.05867643 RMS(Int)= 0.00284431 Iteration 2 RMS(Cart)= 0.00317266 RMS(Int)= 0.00154469 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00154468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48231 0.03924 -0.00005 0.05655 0.05665 2.53896 R2 2.04094 0.00742 0.00000 0.01534 0.01534 2.05628 R3 2.74303 0.03490 -0.00012 0.16666 0.16765 2.91068 R4 2.78024 0.01779 -0.00001 0.03649 0.03628 2.81653 R5 2.49142 0.02436 -0.00003 0.05776 0.05774 2.54915 R6 2.93588 -0.01733 0.00002 -0.12066 -0.12026 2.81562 R7 2.49271 0.02739 -0.00002 0.06228 0.06226 2.55497 R8 2.87182 0.00572 0.00000 -0.00440 -0.00524 2.86658 R9 2.03840 0.00296 -0.00001 0.00041 0.00040 2.03880 R10 2.88501 -0.00860 -0.00001 -0.04843 -0.04945 2.83556 R11 2.03473 0.00245 0.00000 0.00577 0.00577 2.04051 R12 2.05269 -0.00104 -0.00001 -0.00289 -0.00290 2.04979 R13 2.04209 0.00157 0.00000 0.00417 0.00416 2.04626 R14 2.05310 -0.00078 -0.00001 -0.00257 -0.00258 2.05052 R15 2.08778 -0.00109 -0.00002 -0.01169 -0.01171 2.07608 R16 2.80611 -0.01920 0.00005 -0.07923 -0.07817 2.72794 R17 2.11161 -0.00220 0.00002 0.00409 0.00410 2.11571 R18 3.46918 0.00429 0.00006 0.03989 0.03901 3.50819 R19 3.32105 -0.00165 0.00003 -0.01673 -0.01621 3.30484 R20 2.75955 -0.00428 0.00000 -0.00591 -0.00591 2.75364 A1 2.16402 0.00137 -0.00002 0.00737 0.00338 2.16740 A2 2.05517 -0.00859 0.00003 -0.01751 -0.01900 2.03617 A3 2.02611 0.00840 0.00003 0.04704 0.04354 2.06965 A4 2.17583 0.00292 -0.00004 -0.01725 -0.02153 2.15429 A5 1.91199 0.00152 0.00000 0.02090 0.01961 1.93160 A6 2.14963 -0.00356 0.00008 0.03482 0.03215 2.18177 A7 2.14965 0.00205 0.00001 0.01481 0.01469 2.16434 A8 1.99255 0.00200 -0.00001 0.00331 0.00329 1.99584 A9 2.12189 -0.00399 0.00001 -0.01004 -0.01079 2.11110 A10 2.15420 0.00557 0.00001 0.03834 0.03800 2.19220 A11 2.00356 -0.00247 0.00000 -0.00833 -0.00967 1.99389 A12 2.08016 -0.00240 0.00000 -0.01015 -0.01074 2.06942 A13 2.16006 0.00052 0.00001 0.01024 0.01010 2.17016 A14 2.14359 0.00142 -0.00001 0.00597 0.00581 2.14941 A15 1.97345 -0.00174 0.00000 -0.01298 -0.01314 1.96032 A16 2.15603 0.00036 0.00001 0.00980 0.00972 2.16576 A17 2.14656 0.00175 -0.00001 0.00703 0.00693 2.15349 A18 1.97953 -0.00206 -0.00001 -0.01577 -0.01587 1.96366 A19 1.96225 0.00701 0.00000 0.02842 0.02879 1.99104 A20 1.95070 0.00251 -0.00001 0.00124 0.00021 1.95091 A21 1.89819 -0.00938 -0.00003 -0.05878 -0.05945 1.83874 A22 2.00766 -0.00736 0.00001 -0.01957 -0.01877 1.98889 A23 1.74816 0.00633 0.00005 0.06919 0.06919 1.81735 A24 1.88141 0.00036 -0.00001 -0.02118 -0.02182 1.85959 A25 1.89156 0.00643 0.00005 0.05637 0.05423 1.94579 A26 1.83368 0.00724 0.00003 0.08462 0.07885 1.91253 A27 1.93513 -0.00787 0.00000 -0.05599 -0.05507 1.88005 A28 1.92790 0.00134 0.00006 0.04829 0.04145 1.96936 A29 1.75045 -0.00455 -0.00005 -0.04528 -0.04499 1.70546 A30 2.11747 -0.00195 -0.00007 -0.07824 -0.07562 2.04185 A31 1.94010 0.00730 -0.00002 0.02779 0.02817 1.96826 A32 1.69576 0.00368 0.00000 0.01119 0.00868 1.70444 A33 1.94935 -0.00267 -0.00002 -0.03652 -0.03565 1.91371 A34 1.83060 0.00333 0.00002 0.03297 0.03368 1.86428 D1 0.06883 -0.00046 0.00002 0.00597 0.00466 0.07349 D2 2.88813 0.00139 0.00005 0.07186 0.07116 2.95928 D3 -2.76846 -0.00641 -0.00010 -0.14625 -0.14580 -2.91426 D4 0.05083 -0.00456 -0.00007 -0.08035 -0.07930 -0.02847 D5 -0.96557 0.00499 0.00008 0.09750 0.09998 -0.86559 D6 -3.02663 -0.00344 -0.00001 -0.02968 -0.03177 -3.05840 D7 0.93965 -0.00083 0.00006 0.04646 0.04648 0.98612 D8 2.45629 0.00045 -0.00001 -0.03681 -0.03542 2.42087 D9 0.39522 -0.00798 -0.00011 -0.16399 -0.16717 0.22805 D10 -1.92168 -0.00537 -0.00004 -0.08785 -0.08893 -2.01061 D11 -0.11047 -0.00117 -0.00003 -0.03507 -0.03241 -0.14288 D12 -3.04591 -0.00101 -0.00008 -0.07678 -0.07427 -3.12018 D13 2.71793 0.00102 0.00009 0.10009 0.10061 2.81853 D14 -0.21752 0.00118 0.00004 0.05838 0.05875 -0.15877 D15 -3.13396 -0.00198 0.00000 -0.00609 -0.00645 -3.14042 D16 -0.11892 0.00007 0.00000 0.02643 0.02608 -0.09285 D17 0.36183 -0.00554 -0.00010 -0.15475 -0.15450 0.20733 D18 -2.90632 -0.00350 -0.00010 -0.12223 -0.12197 -3.02828 D19 1.02104 -0.00520 -0.00006 -0.09949 -0.10095 0.92009 D20 3.02113 0.00778 0.00002 0.05918 0.05996 3.08109 D21 -1.00753 0.00331 -0.00006 -0.03684 -0.03664 -1.04418 D22 -2.42810 -0.00168 0.00001 0.02205 0.02299 -2.40512 D23 -0.42801 0.01131 0.00010 0.18073 0.18389 -0.24412 D24 1.82651 0.00684 0.00002 0.08470 0.08729 1.91380 D25 3.13531 0.00225 0.00002 0.03518 0.03530 -3.11258 D26 0.04659 0.00114 0.00000 0.00953 0.00964 0.05622 D27 -0.22728 0.00284 0.00007 0.08171 0.08166 -0.14562 D28 2.96718 0.00173 0.00005 0.05606 0.05600 3.02318 D29 -0.65071 -0.00648 0.00001 -0.06425 -0.06300 -0.71371 D30 -2.93924 -0.00466 0.00000 -0.06325 -0.06268 -3.00192 D31 1.26887 -0.00060 0.00005 0.00001 -0.00038 1.26849 D32 2.69338 -0.00711 -0.00004 -0.10845 -0.10673 2.58665 D33 0.40485 -0.00529 -0.00004 -0.10745 -0.10641 0.29844 D34 -1.67022 -0.00123 0.00000 -0.04419 -0.04411 -1.71433 D35 0.78701 -0.00199 0.00003 0.02991 0.03176 0.81878 D36 3.04646 0.00147 0.00003 0.04055 0.04181 3.08827 D37 -1.22542 0.00262 0.00004 0.04894 0.04932 -1.17610 D38 -2.66220 0.00136 0.00006 0.10244 0.10295 -2.55926 D39 -0.40276 0.00482 0.00006 0.11308 0.11300 -0.28976 D40 1.60855 0.00597 0.00008 0.12146 0.12050 1.72905 D41 -0.76200 -0.00164 -0.00009 -0.05947 -0.05783 -0.81983 D42 1.29835 0.00568 -0.00008 -0.01687 -0.01757 1.28078 D43 -2.88004 0.00058 -0.00005 -0.01414 -0.01460 -2.89464 D44 -0.69136 -0.00470 -0.00003 -0.04230 -0.04207 -0.73343 D45 1.21425 -0.00002 -0.00002 -0.01042 -0.01084 1.20342 D46 1.30432 -0.00262 0.00000 -0.02193 -0.02101 1.28331 D47 -3.07325 0.00206 0.00002 0.00996 0.01022 -3.06303 D48 -2.85370 -0.00578 -0.00001 -0.04231 -0.04194 -2.89564 D49 -0.94808 -0.00109 0.00000 -0.01043 -0.01071 -0.95879 D50 -0.38963 0.00540 0.00006 0.07296 0.07416 -0.31546 D51 -2.39256 0.00609 0.00008 0.09940 0.10019 -2.29237 Item Value Threshold Converged? Maximum Force 0.039243 0.000450 NO RMS Force 0.008161 0.000300 NO Maximum Displacement 0.209964 0.001800 NO RMS Displacement 0.057936 0.001200 NO Predicted change in Energy=-2.485522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.324601 -1.409347 0.447494 2 6 0 -3.141637 -0.182381 0.499810 3 6 0 -3.914880 1.090215 0.436486 4 6 0 -6.035182 -0.283142 0.268916 5 1 0 -1.248901 -1.178764 0.267951 6 1 0 -5.710864 -2.410768 0.268600 7 6 0 -1.823006 -0.265129 0.227711 8 6 0 -3.354289 2.307629 0.258633 9 1 0 -7.077252 -0.234961 -0.006334 10 1 0 -3.912093 3.235510 0.238187 11 1 0 -2.292066 2.457826 0.095730 12 1 0 -1.239387 0.572255 -0.139383 13 6 0 -5.378341 0.952242 0.811066 14 1 0 -5.938008 1.877246 0.615903 15 6 0 -3.953117 -1.260008 1.132433 16 1 0 -3.429118 -2.249351 1.142650 17 8 0 -5.390098 0.758659 2.241544 18 16 0 -4.227579 -0.435023 2.772705 19 8 0 -4.934563 -1.343673 3.665930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.504698 0.000000 3 C 2.869712 1.490442 0.000000 4 C 1.343559 2.904491 2.531773 0.000000 5 H 4.086164 2.151508 3.504870 4.869356 0.000000 6 H 1.088139 3.408826 3.938354 2.152202 4.628926 7 C 3.690353 1.348953 2.501296 4.212416 1.079789 8 C 4.211141 2.510684 1.352031 3.728189 4.072797 9 H 2.157991 3.968376 3.457279 1.078885 5.910641 10 H 4.859391 3.513407 2.154442 4.109667 5.155511 11 H 4.926970 2.802811 2.149418 4.642609 3.787168 12 H 4.578225 2.143968 2.785349 4.888565 1.797797 13 C 2.390015 2.527270 1.516926 1.500514 4.678508 14 H 3.347584 3.474944 2.178223 2.190233 5.607851 15 C 1.540265 1.489963 2.451399 2.456609 2.840196 16 H 2.186711 2.183633 3.447802 3.379491 2.581589 17 O 2.814810 2.995792 2.354662 2.322229 4.979778 18 S 2.749431 2.531630 2.807499 3.091837 3.962255 19 O 3.242649 3.819358 4.170476 3.725022 5.015731 6 7 8 9 10 6 H 0.000000 7 C 4.440820 0.000000 8 C 5.274165 2.994138 0.000000 9 H 2.583939 5.259543 4.516130 0.000000 10 H 5.925956 4.076624 1.082833 4.703423 0.000000 11 H 5.951577 2.766210 1.085087 5.491769 1.802657 12 H 5.390638 1.084703 2.764552 5.894910 3.791945 13 C 3.422671 3.802986 2.497808 2.227979 2.773335 14 H 4.308048 4.655503 2.643573 2.479208 2.468174 15 C 2.271593 2.519063 3.721580 3.479617 4.583781 16 H 2.448752 2.711798 4.642537 4.322825 5.579876 17 O 3.747088 4.222299 3.236628 2.981061 3.511798 18 S 3.517704 3.505400 3.821692 3.985438 4.471703 19 O 3.644610 4.760923 5.238219 4.393845 5.810661 11 12 13 14 15 11 H 0.000000 12 H 2.172278 0.000000 13 C 3.507647 4.263647 0.000000 14 H 3.728344 4.934622 1.098612 0.000000 15 C 4.201920 3.512696 2.651149 3.748195 0.000000 16 H 4.954437 3.794731 3.762926 4.858065 1.119588 17 O 4.133943 4.788732 1.443564 2.047963 2.714785 18 S 4.391011 4.292336 2.663979 3.594990 1.856454 19 O 5.846410 5.639637 3.690313 4.547954 2.718242 16 17 18 19 16 H 0.000000 17 O 3.755147 0.000000 18 S 2.566399 1.748845 0.000000 19 O 3.074663 2.579958 1.457162 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671039 0.261247 1.788972 2 6 0 -1.091262 -0.855914 0.403418 3 6 0 -1.416684 0.481809 -0.167558 4 6 0 0.315547 1.490374 1.379065 5 1 0 -1.692705 -2.896779 0.722987 6 1 0 1.293138 0.063220 2.659503 7 6 0 -1.913005 -1.921956 0.314167 8 6 0 -2.482223 0.725470 -0.963326 9 1 0 0.649408 2.418970 1.815231 10 1 0 -2.705568 1.690949 -1.399783 11 1 0 -3.223747 -0.025701 -1.214915 12 1 0 -2.911106 -1.867918 -0.107087 13 6 0 -0.332751 1.525161 0.026275 14 1 0 -0.669327 2.524633 -0.281493 15 6 0 0.330768 -0.907474 0.845191 16 1 0 0.598045 -1.877028 1.337131 17 8 0 0.725375 1.150133 -0.881250 18 16 0 1.115678 -0.552632 -0.799323 19 8 0 2.564930 -0.647701 -0.681204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5042840 1.0279236 0.9233326 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1701362403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.020233 -0.009284 -0.003486 Ang= 2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211537414851E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9994 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 0.013325689 0.001264425 0.016135886 2 6 0.018925813 0.014101903 -0.000009715 3 6 0.018733800 0.021162904 -0.005078435 4 6 0.004667682 -0.009140254 0.006169697 5 1 -0.001290648 0.000375297 0.002654123 6 1 0.005370131 0.002232433 -0.001873220 7 6 -0.015806226 -0.002033325 -0.005001575 8 6 -0.006759589 -0.017380652 -0.002770651 9 1 0.000833800 0.000355299 -0.006957021 10 1 -0.000390091 -0.002172816 0.001370480 11 1 -0.002184166 -0.001085610 -0.000186802 12 1 -0.001753184 -0.001437252 0.000759355 13 6 -0.001337793 0.000624666 -0.000539907 14 1 -0.005260381 0.004468717 0.002967027 15 6 -0.020048386 -0.016812495 -0.025663392 16 1 -0.003752211 0.006909392 0.006716581 17 8 0.008647113 -0.000242698 0.005617342 18 16 -0.012962477 -0.001152326 0.007383567 19 8 0.001041124 -0.000037608 -0.001693341 ------------------------------------------------------------------- Cartesian Forces: Max 0.025663392 RMS 0.008940507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025769513 RMS 0.004786091 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.48D-02 DEPred=-2.49D-02 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 4.0363D+00 1.9373D+00 Trust test= 5.97D-01 RLast= 6.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.00802 0.01009 0.01020 0.01136 Eigenvalues --- 0.01532 0.01754 0.01797 0.01802 0.01810 Eigenvalues --- 0.01903 0.03953 0.04503 0.05034 0.05471 Eigenvalues --- 0.06045 0.07383 0.08042 0.09978 0.10921 Eigenvalues --- 0.11203 0.12867 0.14314 0.15022 0.15658 Eigenvalues --- 0.15984 0.15988 0.16000 0.16002 0.17166 Eigenvalues --- 0.19281 0.19571 0.20564 0.21932 0.23782 Eigenvalues --- 0.24506 0.25881 0.29584 0.33630 0.33645 Eigenvalues --- 0.33688 0.34187 0.36666 0.36923 0.37725 Eigenvalues --- 0.41783 0.43413 0.49251 0.52623 0.59503 Eigenvalues --- 0.87562 RFO step: Lambda=-1.24135266D-02 EMin= 7.70553935D-03 Quartic linear search produced a step of -0.11565. Iteration 1 RMS(Cart)= 0.06993788 RMS(Int)= 0.00267605 Iteration 2 RMS(Cart)= 0.00323183 RMS(Int)= 0.00074780 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00074779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53896 -0.00419 -0.00655 0.01776 0.01152 2.55048 R2 2.05628 -0.00365 -0.00177 -0.00284 -0.00461 2.05167 R3 2.91068 -0.02577 -0.01939 -0.06091 -0.08047 2.83021 R4 2.81653 -0.00423 -0.00420 0.00646 0.00211 2.81864 R5 2.54915 -0.01792 -0.00668 -0.02950 -0.03617 2.51298 R6 2.81562 0.00911 0.01391 0.04513 0.05869 2.87432 R7 2.55497 -0.02225 -0.00720 -0.03371 -0.04091 2.51405 R8 2.86658 0.00692 0.00061 0.02733 0.02823 2.89481 R9 2.03880 0.00099 -0.00005 0.00363 0.00358 2.04238 R10 2.83556 0.00390 0.00572 0.01037 0.01653 2.85209 R11 2.04051 -0.00090 -0.00067 -0.00178 -0.00244 2.03806 R12 2.04979 -0.00231 0.00033 -0.00047 -0.00014 2.04965 R13 2.04626 -0.00169 -0.00048 -0.00419 -0.00467 2.04159 R14 2.05052 -0.00226 0.00030 -0.00002 0.00028 2.05080 R15 2.07608 0.00592 0.00135 0.01473 0.01608 2.09216 R16 2.72794 0.00492 0.00904 -0.02536 -0.01656 2.71139 R17 2.11571 -0.00780 -0.00047 -0.01862 -0.01910 2.09662 R18 3.50819 0.00651 -0.00451 0.01461 0.01027 3.51846 R19 3.30484 -0.00503 0.00188 -0.04002 -0.03843 3.26640 R20 2.75364 -0.00152 0.00068 -0.00343 -0.00275 2.75089 A1 2.16740 0.00152 -0.00039 0.01849 0.01720 2.18459 A2 2.03617 0.00303 0.00220 -0.00788 -0.00586 2.03032 A3 2.06965 -0.00428 -0.00504 0.00256 -0.00340 2.06624 A4 2.15429 0.00231 0.00249 0.02645 0.02816 2.18245 A5 1.93160 0.00224 -0.00227 0.01295 0.00935 1.94096 A6 2.18177 -0.00426 -0.00372 -0.02048 -0.02546 2.15631 A7 2.16434 0.00212 -0.00170 0.01925 0.01700 2.18134 A8 1.99584 -0.00416 -0.00038 -0.01862 -0.01895 1.97690 A9 2.11110 0.00211 0.00125 0.00696 0.00784 2.11894 A10 2.19220 -0.00151 -0.00439 0.01006 0.00282 2.19501 A11 1.99389 0.00108 0.00112 0.01319 0.01308 2.00697 A12 2.06942 0.00081 0.00124 0.00627 0.00477 2.07419 A13 2.17016 -0.00170 -0.00117 -0.00775 -0.00943 2.16073 A14 2.14941 0.00028 -0.00067 0.00590 0.00471 2.15411 A15 1.96032 0.00154 0.00152 0.00673 0.00773 1.96805 A16 2.16576 -0.00172 -0.00112 -0.00970 -0.01084 2.15492 A17 2.15349 0.00011 -0.00080 0.00478 0.00396 2.15746 A18 1.96366 0.00162 0.00184 0.00527 0.00709 1.97074 A19 1.99104 -0.00502 -0.00333 -0.02420 -0.02718 1.96386 A20 1.95091 0.00023 -0.00002 0.01603 0.01572 1.96663 A21 1.83874 0.00626 0.00688 0.01421 0.02169 1.86043 A22 1.98889 0.00345 0.00217 -0.00002 0.00199 1.99088 A23 1.81735 -0.00347 -0.00800 0.01761 0.00912 1.82648 A24 1.85959 -0.00116 0.00252 -0.02251 -0.01965 1.83994 A25 1.94579 -0.00042 -0.00627 0.00283 -0.00242 1.94337 A26 1.91253 -0.00028 -0.00912 0.03098 0.02168 1.93421 A27 1.88005 -0.00054 0.00637 -0.02782 -0.02194 1.85811 A28 1.96936 0.00074 -0.00479 0.01242 0.00867 1.97802 A29 1.70546 0.00362 0.00520 0.03419 0.03894 1.74440 A30 2.04185 -0.00286 0.00875 -0.05517 -0.04653 1.99532 A31 1.96826 -0.00023 -0.00326 0.02478 0.01929 1.98756 A32 1.70444 -0.00024 -0.00100 0.01192 0.00972 1.71416 A33 1.91371 -0.00099 0.00412 -0.00730 -0.00292 1.91079 A34 1.86428 0.00261 -0.00389 0.02227 0.01891 1.88319 D1 0.07349 -0.00061 -0.00054 -0.03462 -0.03471 0.03878 D2 2.95928 0.00126 -0.00823 0.10020 0.09187 3.05115 D3 -2.91426 -0.00231 0.01686 -0.13566 -0.11870 -3.03296 D4 -0.02847 -0.00044 0.00917 -0.00084 0.00789 -0.02058 D5 -0.86559 -0.00116 -0.01156 -0.00258 -0.01496 -0.88055 D6 -3.05840 -0.00160 0.00367 -0.04358 -0.04094 -3.09934 D7 0.98612 0.00259 -0.00538 0.02451 0.01813 1.00425 D8 2.42087 -0.00324 0.00410 -0.09926 -0.09492 2.32594 D9 0.22805 -0.00369 0.01933 -0.14026 -0.12090 0.10715 D10 -2.01061 0.00051 0.01028 -0.07217 -0.06183 -2.07244 D11 -0.14288 0.00193 0.00375 -0.00190 -0.00015 -0.14303 D12 -3.12018 0.00132 0.00859 -0.05414 -0.04772 3.11528 D13 2.81853 0.00313 -0.01164 0.10433 0.09302 2.91155 D14 -0.15877 0.00252 -0.00679 0.05209 0.04545 -0.11332 D15 -3.14042 -0.00084 0.00075 -0.00628 -0.00557 3.13720 D16 -0.09285 0.00100 -0.00302 0.06340 0.06036 -0.03249 D17 0.20733 -0.00301 0.01787 -0.13227 -0.11437 0.09296 D18 -3.02828 -0.00118 0.01411 -0.06258 -0.04844 -3.07672 D19 0.92009 0.00239 0.01167 -0.01347 -0.00140 0.91869 D20 3.08109 0.00225 -0.00693 0.03907 0.03232 3.11341 D21 -1.04418 0.00138 0.00424 0.00028 0.00505 -1.03913 D22 -2.40512 0.00445 -0.00266 0.10075 0.09675 -2.30837 D23 -0.24412 0.00431 -0.02127 0.15328 0.13047 -0.11365 D24 1.91380 0.00344 -0.01010 0.11449 0.10319 2.01700 D25 -3.11258 0.00088 -0.00408 0.00744 0.00289 -3.10969 D26 0.05622 0.00046 -0.00111 -0.00944 -0.01103 0.04520 D27 -0.14562 0.00097 -0.00944 0.06082 0.05184 -0.09378 D28 3.02318 0.00056 -0.00648 0.04394 0.03793 3.06111 D29 -0.71371 0.00044 0.00729 -0.04291 -0.03593 -0.74964 D30 -3.00192 -0.00009 0.00725 -0.03571 -0.02845 -3.03037 D31 1.26849 -0.00241 0.00004 -0.02508 -0.02571 1.24278 D32 2.58665 -0.00018 0.01234 -0.09478 -0.08267 2.50398 D33 0.29844 -0.00071 0.01231 -0.08758 -0.07519 0.22325 D34 -1.71433 -0.00303 0.00510 -0.07695 -0.07245 -1.78678 D35 0.81878 0.00317 -0.00367 0.03168 0.02848 0.84725 D36 3.08827 0.00201 -0.00484 0.03184 0.02736 3.11563 D37 -1.17610 0.00019 -0.00570 0.01563 0.01034 -1.16577 D38 -2.55926 0.00452 -0.01191 0.15681 0.14526 -2.41399 D39 -0.28976 0.00336 -0.01307 0.15696 0.14415 -0.14561 D40 1.72905 0.00154 -0.01394 0.14075 0.12713 1.85617 D41 -0.81983 -0.00176 0.00669 -0.08714 -0.08080 -0.90063 D42 1.28078 -0.00623 0.00203 -0.09989 -0.09738 1.18340 D43 -2.89464 -0.00454 0.00169 -0.10176 -0.09988 -2.99452 D44 -0.73343 -0.00408 0.00487 -0.09022 -0.08536 -0.81879 D45 1.20342 -0.00159 0.00125 -0.06263 -0.06114 1.14228 D46 1.28331 -0.00319 0.00243 -0.08123 -0.07883 1.20447 D47 -3.06303 -0.00070 -0.00118 -0.05364 -0.05461 -3.11765 D48 -2.89564 -0.00118 0.00485 -0.06849 -0.06479 -2.96042 D49 -0.95879 0.00131 0.00124 -0.04091 -0.04057 -0.99936 D50 -0.31546 0.00127 -0.00858 0.10232 0.09413 -0.22133 D51 -2.29237 0.00171 -0.01159 0.09944 0.08796 -2.20440 Item Value Threshold Converged? Maximum Force 0.025770 0.000450 NO RMS Force 0.004786 0.000300 NO Maximum Displacement 0.272198 0.001800 NO RMS Displacement 0.069567 0.001200 NO Predicted change in Energy=-8.884209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.273354 -1.402575 0.474361 2 6 0 -3.121538 -0.145125 0.533753 3 6 0 -3.893184 1.129277 0.461588 4 6 0 -5.993009 -0.272235 0.313142 5 1 0 -1.302694 -1.214968 0.260819 6 1 0 -5.606190 -2.399809 0.203286 7 6 0 -1.842560 -0.283509 0.196915 8 6 0 -3.369782 2.324074 0.200011 9 1 0 -7.000945 -0.214751 -0.072668 10 1 0 -3.947755 3.236650 0.181700 11 1 0 -2.321009 2.483462 -0.028919 12 1 0 -1.237335 0.526172 -0.196205 13 6 0 -5.358438 0.974043 0.880570 14 1 0 -5.949142 1.896039 0.717126 15 6 0 -3.950467 -1.255535 1.160951 16 1 0 -3.419241 -2.228527 1.206084 17 8 0 -5.358947 0.767291 2.300399 18 16 0 -4.300791 -0.495193 2.824018 19 8 0 -5.078604 -1.425747 3.629102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.492994 0.000000 3 C 2.883627 1.491558 0.000000 4 C 1.349653 2.882737 2.528940 0.000000 5 H 3.980821 2.127734 3.499490 4.784406 0.000000 6 H 1.085697 3.371395 3.931356 2.165241 4.463993 7 C 3.619341 1.329810 2.504211 4.152092 1.078497 8 C 4.193658 2.503988 1.330380 3.692552 4.098947 9 H 2.166735 3.927135 3.427830 1.080781 5.794973 10 H 4.833764 3.498997 2.126579 4.063572 5.178756 11 H 4.906212 2.804803 2.132170 4.603743 3.846986 12 H 4.523181 2.129249 2.801778 4.849054 1.801308 13 C 2.412583 2.525181 1.531866 1.509260 4.650260 14 H 3.375867 3.492180 2.209115 2.206023 5.610353 15 C 1.497684 1.521022 2.485904 2.420256 2.796888 16 H 2.157626 2.209348 3.471850 3.353909 2.529940 17 O 2.837262 2.993248 2.379227 2.330631 4.954031 18 S 2.700020 2.599710 2.895880 3.036085 4.009570 19 O 3.160831 3.879598 4.238692 3.627991 5.064312 6 7 8 9 10 6 H 0.000000 7 C 4.317833 0.000000 8 C 5.226529 3.021905 0.000000 9 H 2.606909 5.165882 4.439068 0.000000 10 H 5.875419 4.101658 1.080362 4.615067 0.000000 11 H 5.890049 2.817099 1.085236 5.402227 1.804980 12 H 5.273315 1.084631 2.817227 5.812351 3.851737 13 C 3.450069 3.796079 2.498098 2.240474 2.756417 14 H 4.340042 4.678148 2.665281 2.487065 2.467686 15 C 2.228880 2.513458 3.751560 3.451154 4.597680 16 H 2.411988 2.699526 4.662704 4.303383 5.585414 17 O 3.806512 4.230106 3.285115 3.048280 3.546559 18 S 3.492830 3.604078 3.962380 3.969920 4.586189 19 O 3.600466 4.853514 5.360960 4.343386 5.907737 11 12 13 14 15 11 H 0.000000 12 H 2.243506 0.000000 13 C 3.511622 4.282934 0.000000 14 H 3.750333 4.991176 1.107123 0.000000 15 C 4.248649 3.518158 2.651794 3.758205 0.000000 16 H 4.993414 3.783582 3.758045 4.863283 1.109483 17 O 4.195239 4.824816 1.434803 2.032033 2.715507 18 S 4.575060 4.421503 2.655986 3.588042 1.861890 19 O 6.022239 5.761797 3.659471 4.502411 2.719087 16 17 18 19 16 H 0.000000 17 O 3.732949 0.000000 18 S 2.529681 1.728507 0.000000 19 O 3.044496 2.579430 1.455708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624456 0.007951 1.771973 2 6 0 -1.116408 -0.909020 0.241100 3 6 0 -1.461210 0.485232 -0.161289 4 6 0 0.271751 1.281861 1.499364 5 1 0 -1.647611 -2.962607 0.407998 6 1 0 1.154032 -0.317449 2.662143 7 6 0 -1.919396 -1.961319 0.113533 8 6 0 -2.550674 0.836037 -0.839460 9 1 0 0.497876 2.144394 2.110094 10 1 0 -2.762335 1.850994 -1.143178 11 1 0 -3.325470 0.136126 -1.135356 12 1 0 -2.929705 -1.898113 -0.275960 13 6 0 -0.349125 1.494654 0.140284 14 1 0 -0.656249 2.539835 -0.057190 15 6 0 0.327365 -1.005333 0.709877 16 1 0 0.613547 -2.023515 1.045076 17 8 0 0.710770 1.226421 -0.788873 18 16 0 1.204082 -0.429721 -0.828523 19 8 0 2.642987 -0.473234 -0.612319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589924 1.0037835 0.9010339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0122661111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998246 -0.057957 0.008945 -0.008074 Ang= -6.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.295369534207E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9991 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 -0.003869856 0.008274883 0.001664290 2 6 -0.012833644 0.001203454 0.008197380 3 6 0.000039833 -0.006705008 0.002650140 4 6 0.006265883 -0.008351756 -0.000594525 5 1 0.000671299 -0.000689786 0.000675931 6 1 0.000659713 0.001602762 -0.000482473 7 6 0.004779247 -0.000418648 -0.004033927 8 6 0.003282018 0.002768342 -0.004338975 9 1 0.001688692 -0.000050928 -0.002292535 10 1 -0.000259310 0.000931940 0.000435041 11 1 -0.001534348 -0.000218985 -0.000098729 12 1 -0.001002146 -0.001362194 -0.000116881 13 6 -0.001963950 -0.002642382 -0.005808534 14 1 -0.001427092 0.000670027 0.001811946 15 6 0.001795154 0.001367173 -0.014238640 16 1 0.000535454 0.003365586 0.004196100 17 8 0.007042908 0.001037217 0.006741211 18 16 -0.003999344 0.000554896 0.007262842 19 8 0.000129488 -0.001336593 -0.001629660 ------------------------------------------------------------------- Cartesian Forces: Max 0.014238640 RMS 0.004258406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010584942 RMS 0.002194436 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.38D-03 DEPred=-8.88D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 4.0363D+00 1.6542D+00 Trust test= 9.44D-01 RLast= 5.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00721 0.00818 0.00974 0.01034 0.01154 Eigenvalues --- 0.01511 0.01694 0.01797 0.01798 0.01805 Eigenvalues --- 0.01856 0.03733 0.04557 0.05210 0.05851 Eigenvalues --- 0.06226 0.07167 0.07970 0.09882 0.10816 Eigenvalues --- 0.11412 0.13144 0.14196 0.15537 0.15875 Eigenvalues --- 0.15981 0.15989 0.16000 0.16004 0.17417 Eigenvalues --- 0.19282 0.19561 0.20542 0.21949 0.23504 Eigenvalues --- 0.24784 0.25685 0.31055 0.33645 0.33682 Eigenvalues --- 0.33691 0.34308 0.36511 0.36989 0.37409 Eigenvalues --- 0.41950 0.43439 0.49201 0.52624 0.60309 Eigenvalues --- 0.87561 RFO step: Lambda=-6.51945003D-03 EMin= 7.21443850D-03 Quartic linear search produced a step of 0.31316. Iteration 1 RMS(Cart)= 0.08170724 RMS(Int)= 0.00309999 Iteration 2 RMS(Cart)= 0.00418159 RMS(Int)= 0.00096805 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00096804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55048 -0.01058 0.00361 -0.01877 -0.01497 2.53551 R2 2.05167 -0.00155 -0.00145 -0.00352 -0.00496 2.04671 R3 2.83021 -0.00286 -0.02520 -0.02791 -0.05250 2.77771 R4 2.81864 -0.00500 0.00066 -0.00892 -0.00816 2.81048 R5 2.51298 0.00542 -0.01133 0.02081 0.00948 2.52246 R6 2.87432 -0.00824 0.01838 -0.13841 -0.12006 2.75426 R7 2.51405 0.00450 -0.01281 0.01646 0.00365 2.51771 R8 2.89481 -0.00140 0.00884 -0.00591 0.00306 2.89787 R9 2.04238 -0.00076 0.00112 -0.00116 -0.00004 2.04234 R10 2.85209 -0.00034 0.00518 -0.00048 0.00426 2.85635 R11 2.03806 0.00097 -0.00076 0.00422 0.00345 2.04152 R12 2.04965 -0.00153 -0.00004 -0.00506 -0.00510 2.04455 R13 2.04159 0.00092 -0.00146 0.00359 0.00213 2.04372 R14 2.05080 -0.00149 0.00009 -0.00501 -0.00492 2.04588 R15 2.09216 0.00105 0.00504 0.00311 0.00815 2.10031 R16 2.71139 0.00684 -0.00518 0.10380 0.09823 2.80962 R17 2.09662 -0.00252 -0.00598 -0.00843 -0.01441 2.08220 R18 3.51846 0.00456 0.00322 0.02644 0.02994 3.54840 R19 3.26640 -0.00211 -0.01204 -0.02085 -0.03332 3.23308 R20 2.75089 -0.00012 -0.00086 -0.00059 -0.00145 2.74944 A1 2.18459 -0.00105 0.00539 -0.00389 0.00055 2.18514 A2 2.03032 0.00161 -0.00183 0.00335 0.00157 2.03189 A3 2.06624 -0.00052 -0.00107 0.00162 -0.00036 2.06589 A4 2.18245 0.00052 0.00882 -0.00427 0.00192 2.18438 A5 1.94096 0.00204 0.00293 0.02455 0.02511 1.96607 A6 2.15631 -0.00248 -0.00797 -0.01348 -0.02395 2.13236 A7 2.18134 0.00000 0.00532 0.00591 0.01042 2.19176 A8 1.97690 -0.00146 -0.00593 -0.01364 -0.02003 1.95686 A9 2.11894 0.00154 0.00245 0.01267 0.01436 2.13330 A10 2.19501 -0.00073 0.00088 0.00487 0.00411 2.19912 A11 2.00697 0.00030 0.00410 -0.00717 -0.00526 2.00170 A12 2.07419 0.00043 0.00149 0.00757 0.00743 2.08163 A13 2.16073 -0.00003 -0.00295 0.00013 -0.00305 2.15768 A14 2.15411 0.00008 0.00147 0.00104 0.00229 2.15641 A15 1.96805 -0.00005 0.00242 -0.00116 0.00103 1.96908 A16 2.15492 0.00020 -0.00339 0.00187 -0.00154 2.15338 A17 2.15746 -0.00004 0.00124 0.00005 0.00128 2.15874 A18 1.97074 -0.00015 0.00222 -0.00192 0.00029 1.97104 A19 1.96386 -0.00324 -0.00851 -0.03965 -0.04814 1.91571 A20 1.96663 0.00088 0.00492 0.01672 0.02137 1.98800 A21 1.86043 0.00077 0.00679 -0.01009 -0.00246 1.85796 A22 1.99088 0.00077 0.00062 0.00780 0.00877 1.99965 A23 1.82648 0.00186 0.00286 0.03666 0.03859 1.86506 A24 1.83994 -0.00074 -0.00615 -0.00876 -0.01463 1.82531 A25 1.94337 -0.00233 -0.00076 0.00001 -0.00037 1.94300 A26 1.93421 0.00176 0.00679 0.01737 0.02313 1.95734 A27 1.85811 0.00141 -0.00687 0.00637 -0.00110 1.85701 A28 1.97802 -0.00005 0.00271 -0.00836 -0.00495 1.97307 A29 1.74440 0.00243 0.01219 0.04138 0.05305 1.79745 A30 1.99532 -0.00328 -0.01457 -0.05552 -0.06956 1.92576 A31 1.98756 -0.00034 0.00604 0.00014 0.00216 1.98972 A32 1.71416 -0.00199 0.00304 -0.00559 -0.00498 1.70917 A33 1.91079 -0.00143 -0.00091 -0.02090 -0.02196 1.88883 A34 1.88319 0.00174 0.00592 0.01548 0.02291 1.90610 D1 0.03878 -0.00014 -0.01087 -0.02982 -0.04081 -0.00203 D2 3.05115 -0.00004 0.02877 0.01898 0.04669 3.09784 D3 -3.03296 -0.00078 -0.03717 -0.04842 -0.08516 -3.11811 D4 -0.02058 -0.00067 0.00247 0.00038 0.00234 -0.01825 D5 -0.88055 -0.00105 -0.00469 -0.01911 -0.02465 -0.90520 D6 -3.09934 -0.00056 -0.01282 -0.02157 -0.03609 -3.13544 D7 1.00425 0.00146 0.00568 0.03210 0.03643 1.04068 D8 2.32594 -0.00161 -0.02973 -0.03615 -0.06587 2.26007 D9 0.10715 -0.00112 -0.03786 -0.03862 -0.07731 0.02984 D10 -2.07244 0.00090 -0.01936 0.01506 -0.00479 -2.07723 D11 -0.14303 0.00031 -0.00005 0.01449 0.01241 -0.13063 D12 3.11528 -0.00052 -0.01494 -0.03398 -0.05093 3.06435 D13 2.91155 0.00127 0.02913 0.09902 0.12862 3.04017 D14 -0.11332 0.00045 0.01423 0.05055 0.06528 -0.04804 D15 3.13720 0.00010 -0.00175 0.02629 0.02389 -3.12210 D16 -0.03249 0.00005 0.01890 0.02663 0.04488 0.01239 D17 0.09296 -0.00122 -0.03582 -0.07015 -0.10531 -0.01235 D18 -3.07672 -0.00127 -0.01517 -0.06981 -0.08432 3.12214 D19 0.91869 0.00073 -0.00044 -0.01318 -0.01382 0.90487 D20 3.11341 0.00118 0.01012 0.00360 0.01317 3.12658 D21 -1.03913 -0.00125 0.00158 -0.04080 -0.03947 -1.07860 D22 -2.30837 0.00185 0.03030 0.07035 0.09986 -2.20851 D23 -0.11365 0.00230 0.04086 0.08713 0.12685 0.01320 D24 2.01700 -0.00013 0.03232 0.04273 0.07420 2.09120 D25 -3.10969 0.00008 0.00090 -0.00985 -0.00963 -3.11932 D26 0.04520 0.00001 -0.00345 -0.01016 -0.01429 0.03091 D27 -0.09378 0.00077 0.01624 0.04066 0.05758 -0.03620 D28 3.06111 0.00070 0.01188 0.04035 0.05292 3.11403 D29 -0.74964 -0.00142 -0.01125 -0.05402 -0.06507 -0.81471 D30 -3.03037 -0.00037 -0.00891 -0.04421 -0.05296 -3.08333 D31 1.24278 -0.00041 -0.00805 -0.03637 -0.04502 1.19777 D32 2.50398 -0.00211 -0.02589 -0.10012 -0.12577 2.37821 D33 0.22325 -0.00106 -0.02355 -0.09031 -0.11366 0.10959 D34 -1.78678 -0.00109 -0.02269 -0.08247 -0.10572 -1.89250 D35 0.84725 0.00177 0.00892 0.01487 0.02426 0.87151 D36 3.11563 0.00073 0.00857 0.00898 0.01820 3.13383 D37 -1.16577 0.00135 0.00324 0.02474 0.02932 -1.13644 D38 -2.41399 0.00178 0.04549 0.05994 0.10521 -2.30878 D39 -0.14561 0.00073 0.04514 0.05405 0.09916 -0.04645 D40 1.85617 0.00136 0.03981 0.06981 0.11028 1.96645 D41 -0.90063 -0.00028 -0.02530 -0.04815 -0.07336 -0.97398 D42 1.18340 -0.00271 -0.03050 -0.08028 -0.11096 1.07244 D43 -2.99452 -0.00130 -0.03128 -0.05807 -0.08941 -3.08393 D44 -0.81879 0.00001 -0.02673 -0.06228 -0.09003 -0.90881 D45 1.14228 0.00061 -0.01915 -0.05398 -0.07355 1.06873 D46 1.20447 -0.00106 -0.02469 -0.04299 -0.06798 1.13649 D47 -3.11765 -0.00045 -0.01710 -0.03469 -0.05150 3.11403 D48 -2.96042 -0.00116 -0.02029 -0.05338 -0.07565 -3.03608 D49 -0.99936 -0.00055 -0.01270 -0.04508 -0.05918 -1.05853 D50 -0.22133 0.00198 0.02948 0.09384 0.12200 -0.09933 D51 -2.20440 0.00385 0.02755 0.11438 0.14138 -2.06302 Item Value Threshold Converged? Maximum Force 0.010585 0.000450 NO RMS Force 0.002194 0.000300 NO Maximum Displacement 0.286626 0.001800 NO RMS Displacement 0.081548 0.001200 NO Predicted change in Energy=-4.419474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.212765 -1.358323 0.471623 2 6 0 -3.137256 -0.126927 0.609510 3 6 0 -3.895853 1.147552 0.499428 4 6 0 -5.952146 -0.247680 0.330077 5 1 0 -1.354838 -1.251000 0.284803 6 1 0 -5.496650 -2.345339 0.127749 7 6 0 -1.877015 -0.308323 0.208693 8 6 0 -3.390384 2.320141 0.119174 9 1 0 -6.921773 -0.186071 -0.143288 10 1 0 -3.971467 3.230967 0.070659 11 1 0 -2.359645 2.460885 -0.180596 12 1 0 -1.271785 0.472152 -0.233043 13 6 0 -5.353017 0.993092 0.951530 14 1 0 -5.963349 1.913487 0.826411 15 6 0 -3.933464 -1.206535 1.179403 16 1 0 -3.382375 -2.158058 1.250046 17 8 0 -5.316322 0.765061 2.420266 18 16 0 -4.349271 -0.564329 2.894208 19 8 0 -5.185609 -1.551718 3.559379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.417248 0.000000 3 C 2.830979 1.487240 0.000000 4 C 1.341734 2.831302 2.490722 0.000000 5 H 3.863939 2.132133 3.500839 4.705735 0.000000 6 H 1.083070 3.274169 3.860179 2.156058 4.286823 7 C 3.506973 1.334828 2.505954 4.077390 1.080324 8 C 4.120242 2.508514 1.332313 3.633292 4.113870 9 H 2.161712 3.859115 3.368653 1.080761 5.684021 10 H 4.771077 3.501673 2.128421 4.011405 5.194288 11 H 4.811656 2.815264 2.132419 4.528043 3.873541 12 H 4.402105 2.132786 2.806852 4.768758 1.801198 13 C 2.403984 2.506195 1.533486 1.511515 4.633131 14 H 3.375499 3.492439 2.228926 2.217457 5.616555 15 C 1.469899 1.457491 2.450614 2.390782 2.729761 16 H 2.143793 2.143797 3.428432 3.331608 2.421849 17 O 2.883868 2.970322 2.419432 2.408071 4.931335 18 S 2.691647 2.623003 2.978438 3.040435 4.030774 19 O 3.093925 3.863613 4.279349 3.566019 5.048573 6 7 8 9 10 6 H 0.000000 7 C 4.154244 0.000000 8 C 5.118900 3.034324 0.000000 9 H 2.601322 5.058499 4.338282 0.000000 10 H 5.781404 4.114895 1.081488 4.519538 0.000000 11 H 5.747666 2.837779 1.082633 5.274540 1.803920 12 H 5.090964 1.081932 2.833299 5.688908 3.871896 13 C 3.441565 3.785245 2.511136 2.247231 2.773571 14 H 4.340914 4.692136 2.699204 2.503405 2.504896 15 C 2.201455 2.445004 3.722428 3.423573 4.574077 16 H 2.400997 2.602315 4.618788 4.284560 5.547934 17 O 3.868170 4.227534 3.379725 3.170794 3.661964 18 S 3.484504 3.659177 4.115878 3.998403 4.745465 19 O 3.535911 4.870310 5.481709 4.311497 6.043126 11 12 13 14 15 11 H 0.000000 12 H 2.267432 0.000000 13 C 3.520852 4.281477 0.000000 14 H 3.781586 5.021022 1.111435 0.000000 15 C 4.216215 3.449280 2.627816 3.738927 0.000000 16 H 4.942402 3.684040 3.728577 4.839254 1.101855 17 O 4.287452 4.846043 1.486785 2.068309 2.709101 18 S 4.750258 4.508316 2.684598 3.608408 1.877732 19 O 6.170451 5.813479 3.647596 4.481254 2.711329 16 17 18 19 16 H 0.000000 17 O 3.695158 0.000000 18 S 2.485584 1.710873 0.000000 19 O 2.992043 2.584981 1.454940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514700 -0.094467 1.738108 2 6 0 -1.076083 -0.926524 0.119412 3 6 0 -1.483063 0.470874 -0.186411 4 6 0 0.167045 1.185729 1.536906 5 1 0 -1.544455 -3.002822 0.244330 6 1 0 0.961232 -0.485109 2.644226 7 6 0 -1.860768 -1.999551 -0.001624 8 6 0 -2.631467 0.837219 -0.753876 9 1 0 0.282159 1.994073 2.244984 10 1 0 -2.882913 1.864772 -0.978651 11 1 0 -3.413077 0.141319 -1.031189 12 1 0 -2.883897 -1.955868 -0.350730 13 6 0 -0.383308 1.481666 0.160603 14 1 0 -0.677891 2.541037 -0.001385 15 6 0 0.291306 -1.016965 0.615746 16 1 0 0.594726 -2.047970 0.858750 17 8 0 0.722709 1.248794 -0.805329 18 16 0 1.306024 -0.359493 -0.820902 19 8 0 2.706986 -0.364472 -0.428307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6093356 0.9904150 0.8840306 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2582320033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 -0.023928 0.015375 -0.012650 Ang= -3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.295707254433E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9991 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 -0.015543614 -0.003711524 -0.006886838 2 6 0.015566746 0.025117618 -0.014012038 3 6 -0.002788618 0.001159122 0.005232907 4 6 -0.000356132 0.006246508 0.001125882 5 1 0.000122883 0.000183860 -0.000062054 6 1 -0.001557895 -0.001074583 -0.000647541 7 6 0.006075487 0.003263876 -0.002083818 8 6 -0.000079375 0.000392769 -0.001872685 9 1 0.000593860 0.000192084 0.000454452 10 1 -0.000030643 0.000261389 0.000142472 11 1 -0.000395276 -0.000247674 0.000144566 12 1 -0.000233918 -0.000437110 0.000285084 13 6 -0.001519686 -0.003815941 0.013042713 14 1 0.001636999 -0.003045747 0.003698108 15 6 -0.004138060 -0.023521688 0.018282470 16 1 0.002120848 -0.005430751 0.003124096 17 8 0.005388498 0.002258937 -0.023880858 18 16 -0.004896058 0.003835155 0.004633346 19 8 0.000033953 -0.001626302 -0.000720266 ------------------------------------------------------------------- Cartesian Forces: Max 0.025117618 RMS 0.007653590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035089495 RMS 0.004887115 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.38D-05 DEPred=-4.42D-03 R= 7.64D-03 Trust test= 7.64D-03 RLast= 5.73D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00801 0.00894 0.01046 0.01158 Eigenvalues --- 0.01411 0.01655 0.01797 0.01799 0.01811 Eigenvalues --- 0.01844 0.03533 0.04652 0.05384 0.06432 Eigenvalues --- 0.06757 0.07798 0.09527 0.10261 0.11239 Eigenvalues --- 0.11929 0.13823 0.15621 0.15938 0.15978 Eigenvalues --- 0.15996 0.16000 0.16017 0.17395 0.18419 Eigenvalues --- 0.19435 0.20220 0.21809 0.23506 0.24905 Eigenvalues --- 0.25427 0.28525 0.31258 0.33645 0.33679 Eigenvalues --- 0.33701 0.34323 0.36842 0.36874 0.38374 Eigenvalues --- 0.41955 0.45043 0.49192 0.52624 0.59861 Eigenvalues --- 0.87565 RFO step: Lambda=-5.08202665D-03 EMin= 6.02341779D-03 Quartic linear search produced a step of -0.49424. Iteration 1 RMS(Cart)= 0.04462731 RMS(Int)= 0.00108558 Iteration 2 RMS(Cart)= 0.00112829 RMS(Int)= 0.00049677 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00049677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53551 0.00277 0.00740 -0.02569 -0.01820 2.51731 R2 2.04671 0.00159 0.00245 -0.00356 -0.00110 2.04560 R3 2.77771 0.01698 0.02595 0.02097 0.04669 2.82440 R4 2.81048 -0.00003 0.00403 -0.01175 -0.00838 2.80209 R5 2.52246 0.00578 -0.00469 0.01782 0.01314 2.53560 R6 2.75426 0.03509 0.05934 0.07177 0.13094 2.88520 R7 2.51771 0.00062 -0.00180 0.00986 0.00805 2.52576 R8 2.89787 -0.00038 -0.00151 -0.00848 -0.01033 2.88754 R9 2.04234 -0.00072 0.00002 -0.00327 -0.00325 2.03910 R10 2.85635 -0.00160 -0.00211 -0.00064 -0.00244 2.85391 R11 2.04152 -0.00011 -0.00171 0.00365 0.00194 2.04346 R12 2.04455 -0.00056 0.00252 -0.00575 -0.00323 2.04132 R13 2.04372 0.00023 -0.00105 0.00335 0.00230 2.04602 R14 2.04588 -0.00045 0.00243 -0.00547 -0.00304 2.04284 R15 2.10031 -0.00384 -0.00403 0.00047 -0.00356 2.09675 R16 2.80962 -0.01997 -0.04855 -0.01902 -0.06732 2.74230 R17 2.08220 0.00595 0.00712 -0.00456 0.00256 2.08476 R18 3.54840 0.00121 -0.01480 0.02597 0.01124 3.55964 R19 3.23308 -0.00057 0.01647 -0.02946 -0.01238 3.22070 R20 2.74944 0.00075 0.00072 -0.00073 -0.00002 2.74942 A1 2.18514 0.00087 -0.00027 -0.00122 -0.00110 2.18403 A2 2.03189 -0.00411 -0.00078 -0.00698 -0.00810 2.02379 A3 2.06589 0.00322 0.00018 0.00854 0.00908 2.07496 A4 2.18438 -0.00141 -0.00095 -0.00274 -0.00261 2.18177 A5 1.96607 -0.00671 -0.01241 0.00222 -0.00943 1.95664 A6 2.13236 0.00814 0.01184 -0.00160 0.01121 2.14357 A7 2.19176 -0.00192 -0.00515 0.00509 0.00024 2.19199 A8 1.95686 0.00424 0.00990 -0.01147 -0.00169 1.95517 A9 2.13330 -0.00231 -0.00710 0.00928 0.00248 2.13577 A10 2.19912 -0.00129 -0.00203 -0.00453 -0.00606 2.19306 A11 2.00170 0.00292 0.00260 0.00652 0.00970 2.01140 A12 2.08163 -0.00167 -0.00367 -0.00069 -0.00385 2.07777 A13 2.15768 0.00022 0.00151 -0.00055 0.00098 2.15866 A14 2.15641 -0.00003 -0.00113 0.00146 0.00034 2.15675 A15 1.96908 -0.00019 -0.00051 -0.00090 -0.00139 1.96769 A16 2.15338 0.00022 0.00076 0.00129 0.00205 2.15544 A17 2.15874 -0.00030 -0.00063 -0.00017 -0.00081 2.15793 A18 1.97104 0.00009 -0.00014 -0.00111 -0.00126 1.96978 A19 1.91571 0.00596 0.02379 -0.01916 0.00482 1.92053 A20 1.98800 -0.00273 -0.01056 0.00846 -0.00246 1.98554 A21 1.85796 -0.00016 0.00122 -0.00258 -0.00168 1.85628 A22 1.99965 -0.00156 -0.00433 0.00152 -0.00270 1.99696 A23 1.86506 -0.00130 -0.01907 0.04873 0.02923 1.89429 A24 1.82531 -0.00049 0.00723 -0.03412 -0.02657 1.79873 A25 1.94300 -0.00123 0.00019 -0.02162 -0.02111 1.92189 A26 1.95734 0.00153 -0.01143 0.03766 0.02662 1.98396 A27 1.85701 -0.00252 0.00054 -0.01505 -0.01470 1.84231 A28 1.97307 0.00300 0.00245 0.01817 0.02002 1.99310 A29 1.79745 -0.00249 -0.02622 0.02998 0.00342 1.80087 A30 1.92576 0.00106 0.03438 -0.05416 -0.01946 1.90629 A31 1.98972 0.00858 -0.00107 0.03088 0.03044 2.02016 A32 1.70917 -0.00366 0.00246 -0.01622 -0.01343 1.69575 A33 1.88883 -0.00128 0.01085 -0.02817 -0.01680 1.87203 A34 1.90610 0.00252 -0.01132 0.02746 0.01488 1.92098 D1 -0.00203 0.00086 0.02017 -0.02655 -0.00623 -0.00825 D2 3.09784 -0.00022 -0.02308 0.01051 -0.01211 3.08573 D3 -3.11811 0.00198 0.04209 -0.04288 -0.00090 -3.11901 D4 -0.01825 0.00091 -0.00116 -0.00582 -0.00678 -0.02503 D5 -0.90520 0.00241 0.01218 0.00230 0.01480 -0.89040 D6 -3.13544 -0.00187 0.01784 -0.03503 -0.01657 3.13118 D7 1.04068 -0.00244 -0.01801 0.01921 0.00163 1.04231 D8 2.26007 0.00348 0.03256 -0.01273 0.01991 2.27998 D9 0.02984 -0.00080 0.03821 -0.05006 -0.01146 0.01838 D10 -2.07723 -0.00136 0.00237 0.00418 0.00674 -2.07049 D11 -0.13063 0.00052 -0.00613 0.03474 0.02938 -0.10125 D12 3.06435 0.00041 0.02517 -0.02650 -0.00035 3.06401 D13 3.04017 -0.00060 -0.06357 0.11596 0.05175 3.09192 D14 -0.04804 -0.00072 -0.03227 0.05472 0.02202 -0.02601 D15 -3.12210 -0.00051 -0.01181 0.01897 0.00735 -3.11475 D16 0.01239 -0.00043 -0.02218 0.02143 -0.00057 0.01182 D17 -0.01235 0.00046 0.05205 -0.06954 -0.01767 -0.03002 D18 3.12214 0.00055 0.04168 -0.06708 -0.02559 3.09655 D19 0.90487 -0.00188 0.00683 -0.02452 -0.01722 0.88765 D20 3.12658 0.00162 -0.00651 0.02345 0.01774 -3.13886 D21 -1.07860 0.00286 0.01951 -0.01382 0.00659 -1.07201 D22 -2.20851 -0.00279 -0.04935 0.05396 0.00483 -2.20368 D23 0.01320 0.00071 -0.06269 0.10193 0.03980 0.05300 D24 2.09120 0.00195 -0.03667 0.06466 0.02865 2.11985 D25 -3.11932 0.00000 0.00476 -0.01348 -0.00834 -3.12766 D26 0.03091 -0.00015 0.00706 -0.01418 -0.00674 0.02417 D27 -0.03620 0.00031 -0.02846 0.05299 0.02416 -0.01204 D28 3.11403 0.00017 -0.02615 0.05229 0.02576 3.13979 D29 -0.81471 -0.00106 0.03216 -0.06970 -0.03784 -0.85254 D30 -3.08333 -0.00186 0.02617 -0.06205 -0.03628 -3.11961 D31 1.19777 0.00028 0.02225 -0.02345 -0.00186 1.19590 D32 2.37821 -0.00117 0.06216 -0.12846 -0.06638 2.31183 D33 0.10959 -0.00197 0.05617 -0.12081 -0.06483 0.04477 D34 -1.89250 0.00017 0.05225 -0.08221 -0.03041 -1.92291 D35 0.87151 0.00261 -0.01199 0.05677 0.04491 0.91642 D36 3.13383 0.00282 -0.00900 0.05271 0.04351 -3.10584 D37 -1.13644 0.00050 -0.01449 0.04321 0.02819 -1.10826 D38 -2.30878 0.00161 -0.05200 0.09102 0.03936 -2.26942 D39 -0.04645 0.00182 -0.04901 0.08696 0.03796 -0.00850 D40 1.96645 -0.00049 -0.05451 0.07746 0.02264 1.98909 D41 -0.97398 -0.00423 0.03626 -0.11720 -0.08168 -1.05567 D42 1.07244 0.00193 0.05484 -0.11678 -0.06230 1.01014 D43 -3.08393 -0.00078 0.04419 -0.10862 -0.06520 3.13405 D44 -0.90881 0.00049 0.04449 -0.08204 -0.03620 -0.94502 D45 1.06873 0.00134 0.03635 -0.06707 -0.03024 1.03849 D46 1.13649 -0.00304 0.03360 -0.09897 -0.06415 1.07234 D47 3.11403 -0.00220 0.02546 -0.08400 -0.05819 3.05585 D48 -3.03608 -0.00041 0.03739 -0.08712 -0.04835 -3.08442 D49 -1.05853 0.00043 0.02925 -0.07216 -0.04238 -1.10092 D50 -0.09933 -0.00005 -0.06030 0.12747 0.06821 -0.03112 D51 -2.06302 0.00221 -0.06988 0.15738 0.08831 -1.97471 Item Value Threshold Converged? Maximum Force 0.035089 0.000450 NO RMS Force 0.004887 0.000300 NO Maximum Displacement 0.196807 0.001800 NO RMS Displacement 0.044689 0.001200 NO Predicted change in Energy=-4.995794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.235116 -1.366633 0.472941 2 6 0 -3.106585 -0.108817 0.620560 3 6 0 -3.880358 1.151318 0.510824 4 6 0 -5.935977 -0.241982 0.337111 5 1 0 -1.306055 -1.211153 0.271309 6 1 0 -5.546568 -2.341297 0.119664 7 6 0 -1.842508 -0.274789 0.202304 8 6 0 -3.401034 2.323864 0.084424 9 1 0 -6.896735 -0.154113 -0.146166 10 1 0 -3.994607 3.227698 0.029562 11 1 0 -2.383483 2.468716 -0.250578 12 1 0 -1.255740 0.510112 -0.252129 13 6 0 -5.324281 0.979804 0.980411 14 1 0 -5.936294 1.900859 0.889819 15 6 0 -3.939637 -1.245282 1.208376 16 1 0 -3.395727 -2.199908 1.307993 17 8 0 -5.264924 0.765263 2.414400 18 16 0 -4.389599 -0.606102 2.922212 19 8 0 -5.289755 -1.578524 3.522995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476800 0.000000 3 C 2.859525 1.482805 0.000000 4 C 1.332102 2.846671 2.489383 0.000000 5 H 3.937302 2.139866 3.502239 4.730729 0.000000 6 H 1.082486 3.344904 3.889425 2.146170 4.391147 7 C 3.574235 1.341780 2.506352 4.095819 1.081351 8 C 4.139393 2.508402 1.336575 3.615709 4.113418 9 H 2.148134 3.867190 3.351763 1.079043 5.705026 10 H 4.779469 3.502884 2.134483 3.987754 5.195204 11 H 4.833755 2.815215 2.134457 4.507047 3.869710 12 H 4.459073 2.137823 2.807466 4.776764 1.799798 13 C 2.402342 2.496551 1.528019 1.510222 4.631335 14 H 3.367780 3.481172 2.220883 2.212974 5.613046 15 C 1.494609 1.526780 2.496755 2.398143 2.795534 16 H 2.185179 2.220096 3.478658 3.350963 2.533590 17 O 2.883597 2.939440 2.385301 2.404160 4.916472 18 S 2.700414 2.681608 3.026986 3.034241 4.111158 19 O 3.057893 3.917958 4.302512 3.514798 5.155413 6 7 8 9 10 6 H 0.000000 7 C 4.242328 0.000000 8 C 5.135006 3.032474 0.000000 9 H 2.584065 5.067663 4.291092 0.000000 10 H 5.781903 4.114460 1.082707 4.459806 0.000000 11 H 5.768744 2.832768 1.081026 5.221070 1.802845 12 H 5.165266 1.080220 2.829355 5.680956 3.868593 13 C 3.438024 3.781825 2.511607 2.242221 2.779419 14 H 4.329077 4.686705 2.693537 2.493716 2.504136 15 C 2.229074 2.520315 3.780498 3.430724 4.626032 16 H 2.461347 2.709450 4.686327 4.307774 5.608203 17 O 3.872448 4.205711 3.366320 3.172469 3.655782 18 S 3.493387 3.741035 4.197023 3.988104 4.818865 19 O 3.497204 4.960869 5.533504 4.251362 6.081221 11 12 13 14 15 11 H 0.000000 12 H 2.260074 0.000000 13 C 3.518591 4.277008 0.000000 14 H 3.774313 5.014560 1.109553 0.000000 15 C 4.282983 3.523888 2.630631 3.739829 0.000000 16 H 5.024921 3.789160 3.733256 4.842069 1.103210 17 O 4.278616 4.821725 1.451163 2.016101 2.693171 18 S 4.852381 4.598200 2.675691 3.578790 1.883680 19 O 6.250313 5.906542 3.607072 4.411091 2.700246 16 17 18 19 16 H 0.000000 17 O 3.675632 0.000000 18 S 2.476631 1.704321 0.000000 19 O 2.979881 2.592863 1.454931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543261 -0.098106 1.738514 2 6 0 -1.110438 -0.929895 0.092932 3 6 0 -1.494527 0.475300 -0.183856 4 6 0 0.180212 1.165450 1.523767 5 1 0 -1.631276 -3.002173 0.208767 6 1 0 0.999469 -0.469368 2.647259 7 6 0 -1.927437 -1.988060 -0.021849 8 6 0 -2.665394 0.876790 -0.688146 9 1 0 0.285916 1.978178 2.225646 10 1 0 -2.905732 1.913263 -0.888683 11 1 0 -3.475592 0.203360 -0.930405 12 1 0 -2.956584 -1.916187 -0.342111 13 6 0 -0.367497 1.452957 0.146042 14 1 0 -0.632089 2.516073 -0.029693 15 6 0 0.324478 -1.043747 0.601960 16 1 0 0.647502 -2.076539 0.816589 17 8 0 0.681419 1.210908 -0.827129 18 16 0 1.342899 -0.359809 -0.827480 19 8 0 2.729339 -0.317633 -0.388357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6331414 0.9705790 0.8689878 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 350.6004674415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003165 -0.002301 0.001426 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.329560857031E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008933622 -0.010034530 0.002421135 2 6 0.001392418 -0.010119521 -0.001207629 3 6 0.001879777 0.002351875 -0.000143704 4 6 -0.005761150 0.012429719 0.000070739 5 1 -0.000912877 0.000692394 0.000271877 6 1 0.000487889 -0.001377816 -0.000120364 7 6 -0.008268034 -0.000712514 0.003847248 8 6 -0.002321446 -0.003513558 0.000099161 9 1 -0.000921894 0.000804954 -0.000390962 10 1 0.000106478 -0.000779151 0.000250340 11 1 0.000294138 -0.000148744 0.000476529 12 1 -0.000283101 0.000382283 0.000720013 13 6 -0.003124172 0.002573583 0.002463165 14 1 -0.000254496 -0.000310290 0.000202991 15 6 0.006416447 0.007959633 -0.000808767 16 1 0.000885036 0.000586569 -0.001492253 17 8 0.002430791 -0.000394085 -0.004266749 18 16 -0.000521639 0.001216374 -0.002526600 19 8 -0.000457785 -0.001607173 0.000133831 ------------------------------------------------------------------- Cartesian Forces: Max 0.012429719 RMS 0.003660387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013387028 RMS 0.002339423 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.39D-03 DEPred=-5.00D-03 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.0182D+00 9.6401D-01 Trust test= 6.78D-01 RLast= 3.21D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.00800 0.00934 0.01042 0.01154 Eigenvalues --- 0.01408 0.01641 0.01797 0.01798 0.01811 Eigenvalues --- 0.01853 0.03486 0.04655 0.05432 0.06559 Eigenvalues --- 0.06792 0.07870 0.09357 0.09930 0.11107 Eigenvalues --- 0.12585 0.13600 0.15611 0.15950 0.15978 Eigenvalues --- 0.15997 0.15999 0.16019 0.17393 0.18334 Eigenvalues --- 0.19423 0.20388 0.21805 0.23458 0.24882 Eigenvalues --- 0.25494 0.31014 0.32572 0.33647 0.33681 Eigenvalues --- 0.33743 0.34324 0.36490 0.37321 0.38435 Eigenvalues --- 0.42142 0.46086 0.49200 0.52626 0.61293 Eigenvalues --- 0.87585 RFO step: Lambda=-1.48110781D-03 EMin= 6.31074125D-03 Quartic linear search produced a step of -0.19896. Iteration 1 RMS(Cart)= 0.02377226 RMS(Int)= 0.00031106 Iteration 2 RMS(Cart)= 0.00041087 RMS(Int)= 0.00008489 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51731 0.01339 0.00362 0.01989 0.02348 2.54079 R2 2.04560 0.00114 0.00022 0.00208 0.00230 2.04790 R3 2.82440 -0.00208 -0.00929 0.00617 -0.00313 2.82128 R4 2.80209 0.00141 0.00167 0.00144 0.00322 2.80531 R5 2.53560 -0.01047 -0.00261 -0.01938 -0.02199 2.51361 R6 2.88520 -0.01210 -0.02605 -0.01753 -0.04351 2.84168 R7 2.52576 -0.00485 -0.00160 -0.01120 -0.01280 2.51296 R8 2.88754 -0.00040 0.00206 -0.00596 -0.00389 2.88365 R9 2.03910 0.00106 0.00065 0.00029 0.00094 2.04003 R10 2.85391 -0.00257 0.00049 -0.00956 -0.00909 2.84481 R11 2.04346 -0.00104 -0.00039 -0.00309 -0.00347 2.03999 R12 2.04132 -0.00018 0.00064 0.00066 0.00131 2.04263 R13 2.04602 -0.00072 -0.00046 -0.00194 -0.00240 2.04362 R14 2.04284 0.00011 0.00060 0.00127 0.00188 2.04472 R15 2.09675 -0.00013 0.00071 -0.00217 -0.00147 2.09529 R16 2.74230 -0.00368 0.01339 -0.06798 -0.05460 2.68770 R17 2.08476 -0.00021 -0.00051 0.00302 0.00251 2.08727 R18 3.55964 -0.00223 -0.00224 -0.00731 -0.00957 3.55007 R19 3.22070 0.00040 0.00246 -0.00035 0.00204 3.22274 R20 2.74942 0.00141 0.00000 0.00100 0.00100 2.75042 A1 2.18403 0.00130 0.00022 0.00344 0.00362 2.18765 A2 2.02379 -0.00074 0.00161 -0.00234 -0.00076 2.02303 A3 2.07496 -0.00056 -0.00181 -0.00157 -0.00341 2.07155 A4 2.18177 0.00046 0.00052 -0.00003 0.00010 2.18187 A5 1.95664 0.00253 0.00188 0.00402 0.00581 1.96246 A6 2.14357 -0.00294 -0.00223 -0.00211 -0.00473 2.13884 A7 2.19199 -0.00028 -0.00005 -0.00162 -0.00175 2.19025 A8 1.95517 0.00068 0.00034 0.00564 0.00611 1.96128 A9 2.13577 -0.00041 -0.00049 -0.00422 -0.00481 2.13097 A10 2.19306 0.00159 0.00121 0.00208 0.00328 2.19634 A11 2.01140 -0.00165 -0.00193 0.00231 0.00037 2.01177 A12 2.07777 0.00007 0.00077 -0.00459 -0.00382 2.07395 A13 2.15866 -0.00039 -0.00019 -0.00110 -0.00137 2.15729 A14 2.15675 -0.00034 -0.00007 -0.00201 -0.00215 2.15460 A15 1.96769 0.00073 0.00028 0.00337 0.00358 1.97127 A16 2.15544 -0.00034 -0.00041 -0.00091 -0.00141 2.15403 A17 2.15793 -0.00012 0.00016 -0.00119 -0.00111 2.15682 A18 1.96978 0.00046 0.00025 0.00230 0.00246 1.97224 A19 1.92053 -0.00134 -0.00096 -0.00470 -0.00565 1.91488 A20 1.98554 0.00208 0.00049 0.00539 0.00594 1.99149 A21 1.85628 -0.00184 0.00033 -0.01063 -0.01030 1.84598 A22 1.99696 -0.00029 0.00054 0.00105 0.00154 1.99850 A23 1.89429 0.00059 -0.00582 0.00730 0.00152 1.89581 A24 1.79873 0.00076 0.00529 0.00131 0.00655 1.80529 A25 1.92189 0.00055 0.00420 -0.00251 0.00163 1.92352 A26 1.98396 -0.00024 -0.00530 0.00419 -0.00106 1.98290 A27 1.84231 -0.00063 0.00292 -0.01413 -0.01116 1.83115 A28 1.99310 -0.00073 -0.00398 0.00237 -0.00164 1.99146 A29 1.80087 -0.00024 -0.00068 0.00048 -0.00007 1.80080 A30 1.90629 0.00131 0.00387 0.00809 0.01187 1.91817 A31 2.02016 0.00099 -0.00606 0.01773 0.01179 2.03195 A32 1.69575 0.00116 0.00267 -0.00258 0.00015 1.69590 A33 1.87203 -0.00071 0.00334 -0.00750 -0.00413 1.86790 A34 1.92098 0.00107 -0.00296 0.00800 0.00507 1.92605 D1 -0.00825 -0.00037 0.00124 -0.00033 0.00093 -0.00732 D2 3.08573 -0.00011 0.00241 -0.00552 -0.00311 3.08263 D3 -3.11901 -0.00053 0.00018 0.01773 0.01797 -3.10104 D4 -0.02503 -0.00027 0.00135 0.01253 0.01394 -0.01109 D5 -0.89040 -0.00017 -0.00294 -0.00535 -0.00830 -0.89870 D6 3.13118 0.00055 0.00330 -0.00993 -0.00657 3.12460 D7 1.04231 -0.00051 -0.00032 -0.01292 -0.01319 1.02911 D8 2.27998 -0.00035 -0.00396 0.01142 0.00742 2.28741 D9 0.01838 0.00037 0.00228 0.00683 0.00915 0.02752 D10 -2.07049 -0.00069 -0.00134 0.00385 0.00253 -2.06796 D11 -0.10125 0.00047 -0.00584 0.04387 0.03815 -0.06310 D12 3.06401 0.00098 0.00007 0.05361 0.05381 3.11782 D13 3.09192 -0.00043 -0.01030 0.00364 -0.00657 3.08535 D14 -0.02601 0.00007 -0.00438 0.01338 0.00910 -0.01692 D15 -3.11475 -0.00068 -0.00146 -0.02418 -0.02556 -3.14031 D16 0.01182 -0.00003 0.00011 -0.00129 -0.00109 0.01073 D17 -0.03002 0.00049 0.00352 0.02035 0.02379 -0.00623 D18 3.09655 0.00114 0.00509 0.04325 0.04825 -3.13838 D19 0.88765 0.00067 0.00343 -0.00961 -0.00618 0.88146 D20 -3.13886 0.00022 -0.00353 -0.00403 -0.00759 3.13673 D21 -1.07201 0.00128 -0.00131 0.00726 0.00590 -1.06611 D22 -2.20368 -0.00032 -0.00096 -0.04888 -0.04979 -2.25347 D23 0.05300 -0.00078 -0.00792 -0.04330 -0.05119 0.00180 D24 2.11985 0.00028 -0.00570 -0.03201 -0.03771 2.08214 D25 -3.12766 0.00034 0.00166 0.00910 0.01073 -3.11693 D26 0.02417 -0.00015 0.00134 -0.01677 -0.01546 0.00870 D27 -0.01204 -0.00020 -0.00481 -0.00146 -0.00623 -0.01827 D28 3.13979 -0.00069 -0.00513 -0.02733 -0.03242 3.10737 D29 -0.85254 -0.00063 0.00753 -0.00833 -0.00075 -0.85329 D30 -3.11961 -0.00081 0.00722 -0.01020 -0.00291 -3.12252 D31 1.19590 -0.00166 0.00037 -0.00810 -0.00755 1.18835 D32 2.31183 -0.00015 0.01321 0.00100 0.01426 2.32609 D33 0.04477 -0.00032 0.01290 -0.00086 0.01210 0.05687 D34 -1.92291 -0.00118 0.00605 0.00123 0.00746 -1.91545 D35 0.91642 -0.00193 -0.00894 -0.01151 -0.02045 0.89597 D36 -3.10584 -0.00048 -0.00866 -0.00732 -0.01594 -3.12178 D37 -1.10826 0.00068 -0.00561 -0.00034 -0.00591 -1.11416 D38 -2.26942 -0.00164 -0.00783 -0.01616 -0.02399 -2.29341 D39 -0.00850 -0.00019 -0.00755 -0.01197 -0.01948 -0.02797 D40 1.98909 0.00097 -0.00450 -0.00499 -0.00945 1.97964 D41 -1.05567 0.00241 0.01625 -0.02340 -0.00704 -1.06271 D42 1.01014 0.00015 0.01239 -0.03089 -0.01839 0.99175 D43 3.13405 0.00050 0.01297 -0.02547 -0.01230 3.12175 D44 -0.94502 -0.00131 0.00720 -0.02078 -0.01362 -0.95864 D45 1.03849 0.00011 0.00602 -0.01518 -0.00921 1.02928 D46 1.07234 -0.00104 0.01276 -0.02891 -0.01619 1.05615 D47 3.05585 0.00038 0.01158 -0.02332 -0.01177 3.04407 D48 -3.08442 -0.00138 0.00962 -0.02190 -0.01224 -3.09666 D49 -1.10092 0.00004 0.00843 -0.01631 -0.00783 -1.10874 D50 -0.03112 0.00113 -0.01357 0.03832 0.02488 -0.00624 D51 -1.97471 0.00110 -0.01757 0.04549 0.02794 -1.94677 Item Value Threshold Converged? Maximum Force 0.013387 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.106390 0.001800 NO RMS Displacement 0.023851 0.001200 NO Predicted change in Energy=-9.797421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.231801 -1.365520 0.469393 2 6 0 -3.116314 -0.121115 0.601641 3 6 0 -3.889407 1.141649 0.494331 4 6 0 -5.947339 -0.233076 0.353948 5 1 0 -1.309847 -1.205706 0.311205 6 1 0 -5.546333 -2.343676 0.124873 7 6 0 -1.850356 -0.275360 0.223701 8 6 0 -3.409178 2.307357 0.071388 9 1 0 -6.922672 -0.145161 -0.100366 10 1 0 -3.997992 3.213375 0.027380 11 1 0 -2.386356 2.451781 -0.250706 12 1 0 -1.252513 0.521476 -0.195830 13 6 0 -5.326775 0.985981 0.982486 14 1 0 -5.936355 1.908215 0.897158 15 6 0 -3.928314 -1.243315 1.186960 16 1 0 -3.380419 -2.198351 1.274807 17 8 0 -5.237629 0.777513 2.386568 18 16 0 -4.375054 -0.602800 2.895572 19 8 0 -5.280330 -1.574232 3.491522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.457910 0.000000 3 C 2.844036 1.484508 0.000000 4 C 1.344527 2.844045 2.478842 0.000000 5 H 3.928396 2.126973 3.492527 4.738583 0.000000 6 H 1.083704 3.327474 3.876776 2.160536 4.390617 7 C 3.561318 1.330143 2.497777 4.099271 1.079514 8 C 4.119513 2.502881 1.329802 3.602207 4.099550 9 H 2.161700 3.870628 3.348170 1.079540 5.726950 10 H 4.762766 3.496563 2.126471 3.972986 5.180247 11 H 4.815276 2.806979 2.128541 4.500517 3.853807 12 H 4.453988 2.126649 2.795380 4.786752 1.800979 13 C 2.408701 2.501368 1.525960 1.505410 4.624913 14 H 3.375903 3.486854 2.222586 2.209146 5.607533 15 C 1.492955 1.503754 2.483808 2.406440 2.761292 16 H 2.184014 2.199503 3.467538 3.361453 2.490210 17 O 2.875445 2.914357 2.351778 2.378344 4.864953 18 S 2.683673 2.660557 3.007476 3.011416 4.054373 19 O 3.029716 3.891777 4.277130 3.476777 5.100488 6 7 8 9 10 6 H 0.000000 7 C 4.236502 0.000000 8 C 5.118828 3.020522 0.000000 9 H 2.603558 5.084326 4.288237 0.000000 10 H 5.769548 4.101482 1.081438 4.455315 0.000000 11 H 5.755252 2.819514 1.082021 5.229232 1.804086 12 H 5.171928 1.080911 2.812825 5.710011 3.851467 13 C 3.445333 3.775212 2.500662 2.235831 2.763906 14 H 4.339023 4.681553 2.688463 2.486811 2.493433 15 C 2.226389 2.486507 3.757828 3.439380 4.605601 16 H 2.456553 2.672791 4.663737 4.319057 5.587866 17 O 3.866831 4.154535 3.323207 3.142537 3.610525 18 S 3.475530 3.690557 4.168686 3.959222 4.788725 19 O 3.463687 4.912276 5.501387 4.200143 6.046971 11 12 13 14 15 11 H 0.000000 12 H 2.239351 0.000000 13 C 3.509330 4.266592 0.000000 14 H 3.770351 5.005602 1.108777 0.000000 15 C 4.254204 3.490918 2.639557 3.748114 0.000000 16 H 4.993904 3.753427 3.743491 4.851734 1.104536 17 O 4.229438 4.755574 1.422270 1.996259 2.690188 18 S 4.815023 4.535529 2.662685 3.568826 1.878614 19 O 6.211936 5.849092 3.584984 4.391872 2.692297 16 17 18 19 16 H 0.000000 17 O 3.679811 0.000000 18 S 2.482329 1.705399 0.000000 19 O 2.985467 2.598741 1.455460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560100 -0.080199 1.729827 2 6 0 -1.097546 -0.930933 0.126774 3 6 0 -1.489108 0.471246 -0.163634 4 6 0 0.207227 1.195308 1.492517 5 1 0 -1.583321 -3.000052 0.209137 6 1 0 1.033090 -0.441681 2.635379 7 6 0 -1.891864 -1.989056 -0.010037 8 6 0 -2.659194 0.858479 -0.662956 9 1 0 0.340925 2.024742 2.170432 10 1 0 -2.901249 1.889381 -0.882405 11 1 0 -3.462173 0.174863 -0.905158 12 1 0 -2.912356 -1.926592 -0.360842 13 6 0 -0.363458 1.460291 0.124906 14 1 0 -0.631703 2.519381 -0.064194 15 6 0 0.321081 -1.041781 0.613071 16 1 0 0.639955 -2.074145 0.842293 17 8 0 0.641808 1.195625 -0.845786 18 16 0 1.321475 -0.368377 -0.827390 19 8 0 2.709418 -0.312124 -0.392865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6398863 0.9869771 0.8792195 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6799606614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005500 -0.004171 -0.001626 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332168268067E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002546104 0.000994481 0.000499164 2 6 -0.004981002 0.001255019 0.001155016 3 6 0.001515375 -0.001903675 -0.001178925 4 6 -0.000373166 -0.003944669 -0.002030695 5 1 0.000405416 -0.000419311 -0.000540637 6 1 0.000135072 0.000240863 -0.000359846 7 6 0.007539556 -0.000121416 -0.000703075 8 6 0.002414538 0.004114658 -0.001412860 9 1 -0.000039988 -0.000378284 -0.000674820 10 1 -0.000125636 0.000191796 -0.000482747 11 1 -0.000152783 0.000113506 -0.000485229 12 1 0.000235938 -0.000141718 -0.000569044 13 6 -0.003242893 0.003456887 -0.009764648 14 1 -0.000789366 0.001050812 -0.000975053 15 6 -0.001145561 -0.001077818 0.001188759 16 1 0.000177969 -0.000104208 -0.000580737 17 8 0.001610535 -0.002280246 0.015490748 18 16 -0.000404017 -0.000213167 0.001177572 19 8 -0.000233881 -0.000833510 0.000247059 ------------------------------------------------------------------- Cartesian Forces: Max 0.015490748 RMS 0.003026207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014697786 RMS 0.001988948 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -2.61D-04 DEPred=-9.80D-04 R= 2.66D-01 Trust test= 2.66D-01 RLast= 1.71D-01 DXMaxT set to 1.20D+00 ITU= 0 1 -1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00584 0.00779 0.00962 0.01018 0.01102 Eigenvalues --- 0.01410 0.01690 0.01795 0.01798 0.01816 Eigenvalues --- 0.01889 0.03552 0.04706 0.05367 0.06647 Eigenvalues --- 0.06829 0.07830 0.09330 0.11050 0.11584 Eigenvalues --- 0.13299 0.15579 0.15736 0.15970 0.15987 Eigenvalues --- 0.15999 0.15999 0.17321 0.17665 0.19351 Eigenvalues --- 0.19728 0.21458 0.21941 0.24389 0.25221 Eigenvalues --- 0.26231 0.30484 0.33614 0.33647 0.33671 Eigenvalues --- 0.33894 0.34368 0.36796 0.38061 0.38503 Eigenvalues --- 0.41881 0.47330 0.49268 0.52632 0.66912 Eigenvalues --- 0.87494 RFO step: Lambda=-8.29170976D-04 EMin= 5.84313750D-03 Quartic linear search produced a step of -0.41951. Iteration 1 RMS(Cart)= 0.03228978 RMS(Int)= 0.00036509 Iteration 2 RMS(Cart)= 0.00050314 RMS(Int)= 0.00008339 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54079 -0.00163 -0.00985 0.02779 0.01798 2.55877 R2 2.04790 -0.00014 -0.00096 0.00273 0.00177 2.04967 R3 2.82128 0.00170 0.00131 0.00849 0.00982 2.83110 R4 2.80531 0.00143 -0.00135 0.00314 0.00179 2.80710 R5 2.51361 0.00838 0.00923 0.00192 0.01114 2.52475 R6 2.84168 0.00349 0.01825 0.00130 0.01952 2.86120 R7 2.51296 0.00540 0.00537 0.00324 0.00861 2.52157 R8 2.88365 0.00487 0.00163 0.00877 0.01043 2.89408 R9 2.04003 0.00029 -0.00039 0.00345 0.00305 2.04309 R10 2.84481 0.00362 0.00381 0.00246 0.00629 2.85111 R11 2.03999 0.00052 0.00146 -0.00069 0.00077 2.04075 R12 2.04263 0.00025 -0.00055 0.00038 -0.00017 2.04246 R13 2.04362 0.00025 0.00101 -0.00041 0.00060 2.04422 R14 2.04472 0.00002 -0.00079 0.00038 -0.00041 2.04431 R15 2.09529 0.00138 0.00062 0.00066 0.00127 2.09656 R16 2.68770 0.01470 0.02291 0.03024 0.05316 2.74086 R17 2.08727 0.00013 -0.00105 0.00201 0.00096 2.08823 R18 3.55007 0.00222 0.00402 -0.00468 -0.00071 3.54936 R19 3.22274 -0.00002 -0.00086 -0.00409 -0.00498 3.21776 R20 2.75042 0.00080 -0.00042 0.00221 0.00179 2.75221 A1 2.18765 -0.00057 -0.00152 0.00437 0.00283 2.19048 A2 2.02303 0.00098 0.00032 0.00004 0.00036 2.02338 A3 2.07155 -0.00039 0.00143 -0.00408 -0.00267 2.06888 A4 2.18187 -0.00033 -0.00004 -0.00049 -0.00026 2.18161 A5 1.96246 0.00027 -0.00244 0.00705 0.00444 1.96689 A6 2.13884 0.00006 0.00199 -0.00643 -0.00417 2.13467 A7 2.19025 0.00004 0.00073 -0.00263 -0.00177 2.18847 A8 1.96128 -0.00099 -0.00257 0.00216 -0.00063 1.96065 A9 2.13097 0.00096 0.00202 0.00047 0.00262 2.13359 A10 2.19634 -0.00046 -0.00138 0.00224 0.00080 2.19715 A11 2.01177 -0.00019 -0.00016 -0.00079 -0.00099 2.01078 A12 2.07395 0.00065 0.00160 -0.00066 0.00088 2.07483 A13 2.15729 0.00027 0.00058 -0.00034 0.00026 2.15754 A14 2.15460 0.00019 0.00090 -0.00071 0.00022 2.15481 A15 1.97127 -0.00046 -0.00150 0.00104 -0.00044 1.97083 A16 2.15403 0.00007 0.00059 -0.00063 -0.00003 2.15400 A17 2.15682 0.00020 0.00047 -0.00028 0.00020 2.15702 A18 1.97224 -0.00027 -0.00103 0.00093 -0.00008 1.97215 A19 1.91488 -0.00040 0.00237 -0.00877 -0.00645 1.90843 A20 1.99149 -0.00032 -0.00249 0.01021 0.00777 1.99926 A21 1.84598 0.00053 0.00432 -0.01002 -0.00573 1.84025 A22 1.99850 0.00006 -0.00065 0.00535 0.00472 2.00322 A23 1.89581 -0.00078 -0.00064 -0.00061 -0.00130 1.89451 A24 1.80529 0.00100 -0.00275 0.00276 0.00004 1.80533 A25 1.92352 -0.00046 -0.00069 0.00105 0.00032 1.92384 A26 1.98290 0.00002 0.00044 -0.00290 -0.00248 1.98042 A27 1.83115 0.00055 0.00468 -0.01077 -0.00605 1.82510 A28 1.99146 -0.00056 0.00069 -0.00643 -0.00568 1.98578 A29 1.80080 0.00169 0.00003 0.01041 0.01031 1.81112 A30 1.91817 -0.00100 -0.00498 0.00979 0.00487 1.92303 A31 2.03195 -0.00235 -0.00495 0.01294 0.00767 2.03963 A32 1.69590 0.00140 -0.00006 -0.00129 -0.00174 1.69416 A33 1.86790 -0.00050 0.00173 -0.00824 -0.00645 1.86145 A34 1.92605 0.00001 -0.00213 0.01094 0.00897 1.93502 D1 -0.00732 0.00041 -0.00039 0.00085 0.00044 -0.00688 D2 3.08263 0.00057 0.00130 0.01887 0.02014 3.10276 D3 -3.10104 -0.00003 -0.00754 -0.00728 -0.01491 -3.11595 D4 -0.01109 0.00013 -0.00585 0.01073 0.00478 -0.00631 D5 -0.89870 -0.00056 0.00348 0.00165 0.00516 -0.89354 D6 3.12460 0.00060 0.00276 0.01200 0.01473 3.13933 D7 1.02911 0.00146 0.00553 0.00872 0.01413 1.04324 D8 2.28741 -0.00096 -0.00311 -0.00615 -0.00922 2.27819 D9 0.02752 0.00020 -0.00384 0.00420 0.00035 0.02788 D10 -2.06796 0.00105 -0.00106 0.00091 -0.00025 -2.06822 D11 -0.06310 0.00006 -0.01600 0.05957 0.04352 -0.01958 D12 3.11782 -0.00017 -0.02258 0.05957 0.03694 -3.12843 D13 3.08535 0.00039 0.00276 0.03871 0.04146 3.12681 D14 -0.01692 0.00015 -0.00382 0.03871 0.03488 0.01796 D15 -3.14031 0.00059 0.01072 -0.00347 0.00722 -3.13309 D16 0.01073 -0.00024 0.00046 -0.00372 -0.00329 0.00744 D17 -0.00623 0.00023 -0.00998 0.01945 0.00950 0.00327 D18 -3.13838 -0.00059 -0.02024 0.01921 -0.00101 -3.13939 D19 0.88146 0.00006 0.00259 -0.02805 -0.02547 0.85599 D20 3.13673 -0.00079 0.00318 -0.03653 -0.03334 3.10339 D21 -1.06611 -0.00121 -0.00247 -0.02130 -0.02377 -1.08988 D22 -2.25347 0.00037 0.02089 -0.04834 -0.02749 -2.28095 D23 0.00180 -0.00047 0.02148 -0.05682 -0.03535 -0.03355 D24 2.08214 -0.00089 0.01582 -0.04159 -0.02578 2.05636 D25 -3.11693 -0.00049 -0.00450 -0.00595 -0.01044 -3.12737 D26 0.00870 0.00029 0.00649 -0.00396 0.00254 0.01124 D27 -0.01827 -0.00027 0.00261 -0.00592 -0.00332 -0.02159 D28 3.10737 0.00051 0.01360 -0.00394 0.00965 3.11702 D29 -0.85329 -0.00021 0.00032 -0.02858 -0.02825 -0.88155 D30 -3.12252 0.00033 0.00122 -0.03683 -0.03562 3.12504 D31 1.18835 -0.00103 0.00317 -0.03914 -0.03603 1.15232 D32 2.32609 -0.00041 -0.00598 -0.02850 -0.03448 2.29161 D33 0.05687 0.00013 -0.00508 -0.03675 -0.04185 0.01502 D34 -1.91545 -0.00123 -0.00313 -0.03906 -0.04226 -1.95770 D35 0.89597 0.00056 0.00858 -0.00260 0.00593 0.90190 D36 -3.12178 -0.00019 0.00669 0.00827 0.01495 -3.10683 D37 -1.11416 0.00058 0.00248 0.01443 0.01691 -1.09726 D38 -2.29341 0.00068 0.01006 0.01416 0.02416 -2.26925 D39 -0.02797 -0.00007 0.00817 0.02503 0.03317 0.00520 D40 1.97964 0.00069 0.00396 0.03119 0.03513 2.01477 D41 -1.06271 -0.00014 0.00295 -0.03016 -0.02713 -1.08984 D42 0.99175 -0.00072 0.00771 -0.04599 -0.03826 0.95349 D43 3.12175 -0.00048 0.00516 -0.03855 -0.03339 3.08836 D44 -0.95864 -0.00032 0.00572 -0.03651 -0.03082 -0.98946 D45 1.02928 0.00010 0.00386 -0.02743 -0.02356 1.00572 D46 1.05615 0.00006 0.00679 -0.03528 -0.02864 1.02751 D47 3.04407 0.00049 0.00494 -0.02620 -0.02138 3.02269 D48 -3.09666 -0.00013 0.00513 -0.03194 -0.02686 -3.12353 D49 -1.10874 0.00029 0.00328 -0.02286 -0.01961 -1.12835 D50 -0.00624 0.00025 -0.01044 0.05311 0.04260 0.03636 D51 -1.94677 0.00018 -0.01172 0.05971 0.04801 -1.89876 Item Value Threshold Converged? Maximum Force 0.014698 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.131589 0.001800 NO RMS Displacement 0.032214 0.001200 NO Predicted change in Energy=-7.253258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.240572 -1.361382 0.472438 2 6 0 -3.112594 -0.113152 0.610763 3 6 0 -3.889754 1.146778 0.487573 4 6 0 -5.957722 -0.217644 0.367622 5 1 0 -1.291832 -1.192096 0.346977 6 1 0 -5.551446 -2.335279 0.110050 7 6 0 -1.833614 -0.262498 0.254520 8 6 0 -3.415357 2.305368 0.025920 9 1 0 -6.930138 -0.119435 -0.094613 10 1 0 -4.007515 3.208379 -0.038221 11 1 0 -2.399439 2.440688 -0.320340 12 1 0 -1.232733 0.535685 -0.157815 13 6 0 -5.325322 0.997587 0.999746 14 1 0 -5.934524 1.922893 0.940054 15 6 0 -3.929578 -1.249303 1.188816 16 1 0 -3.379849 -2.205769 1.252812 17 8 0 -5.204125 0.765271 2.426281 18 16 0 -4.381201 -0.645134 2.908934 19 8 0 -5.307668 -1.621921 3.464514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470931 0.000000 3 C 2.848825 1.485455 0.000000 4 C 1.354042 2.857410 2.480429 0.000000 5 H 3.954357 2.132809 3.498470 4.766604 0.000000 6 H 1.084640 3.337149 3.876656 2.171585 4.416708 7 C 3.586418 1.336040 2.503614 4.125903 1.079920 8 C 4.120175 2.506580 1.334356 3.598051 4.104228 9 H 2.172237 3.882169 3.344573 1.081156 5.756396 10 H 4.760663 3.500662 2.130851 3.963036 5.185315 11 H 4.812096 2.810274 2.132596 4.494597 3.856063 12 H 4.478711 2.132036 2.801735 4.813430 1.800981 13 C 2.418671 2.506235 1.531481 1.508740 4.635715 14 H 3.389203 3.495312 2.233423 2.215878 5.622231 15 C 1.498153 1.514083 2.496904 2.419101 2.769417 16 H 2.187295 2.205152 3.476372 3.373667 2.491563 17 O 2.888163 2.905553 2.373123 2.402522 4.843638 18 S 2.681053 2.678425 3.052124 3.021000 4.050555 19 O 3.004148 3.903669 4.305619 3.461981 5.102032 6 7 8 9 10 6 H 0.000000 7 C 4.259057 0.000000 8 C 5.109359 3.024583 0.000000 9 H 2.617755 5.110471 4.271754 0.000000 10 H 5.756548 4.105914 1.081755 4.429362 0.000000 11 H 5.738488 2.820964 1.081803 5.208878 1.804120 12 H 5.192828 1.080821 2.815916 5.735294 3.854480 13 C 3.456976 3.786185 2.511293 2.240713 2.775174 14 H 4.355191 4.697165 2.707051 2.496575 2.514529 15 C 2.230143 2.497951 3.775239 3.453570 4.624134 16 H 2.457338 2.676515 4.675134 4.332769 5.601225 17 O 3.885739 4.139227 3.366500 3.180682 3.670753 18 S 3.472725 3.698990 4.236754 3.974259 4.865689 19 O 3.438130 4.921498 5.552330 4.190139 6.106665 11 12 13 14 15 11 H 0.000000 12 H 2.239789 0.000000 13 C 3.519369 4.278152 0.000000 14 H 3.788605 5.023594 1.109451 0.000000 15 C 4.270235 3.503223 2.651859 3.760919 0.000000 16 H 5.002556 3.757066 3.756380 4.865185 1.105045 17 O 4.268163 4.743651 1.450401 2.020506 2.685944 18 S 4.886501 4.551059 2.689776 3.589439 1.878241 19 O 6.267991 5.863585 3.596834 4.396767 2.686406 16 17 18 19 16 H 0.000000 17 O 3.678599 0.000000 18 S 2.486167 1.702763 0.000000 19 O 2.991486 2.605252 1.456408 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564268 -0.024169 1.725253 2 6 0 -1.095431 -0.933550 0.136566 3 6 0 -1.510945 0.460270 -0.165411 4 6 0 0.197429 1.249899 1.450285 5 1 0 -1.550156 -3.014998 0.234921 6 1 0 1.029451 -0.361138 2.645308 7 6 0 -1.873262 -2.011370 0.001342 8 6 0 -2.706323 0.826465 -0.631755 9 1 0 0.312451 2.098887 2.109744 10 1 0 -2.970918 1.851769 -0.852969 11 1 0 -3.510142 0.130264 -0.830446 12 1 0 -2.893502 -1.969356 -0.352949 13 6 0 -0.383796 1.468748 0.075301 14 1 0 -0.649743 2.520950 -0.154970 15 6 0 0.332145 -1.022983 0.633030 16 1 0 0.647769 -2.047907 0.899558 17 8 0 0.632537 1.154475 -0.910581 18 16 0 1.348853 -0.387177 -0.812599 19 8 0 2.724793 -0.291161 -0.344953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6453993 0.9765246 0.8673638 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 350.8362865200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.012592 0.000380 -0.004779 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336628313630E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004439359 0.011466789 0.000235120 2 6 -0.002201847 -0.002996616 0.001697039 3 6 0.000016520 0.000864894 0.000505101 4 6 0.007823130 -0.010043435 0.000896119 5 1 -0.000021376 0.000031118 -0.000139230 6 1 -0.000218273 0.001405976 0.000414209 7 6 -0.000542549 0.000199114 0.000950786 8 6 -0.000801073 -0.001306085 0.000038823 9 1 0.001086107 -0.000870720 0.000475205 10 1 0.000042619 -0.000210061 0.000017429 11 1 -0.000224482 -0.000104017 -0.000162233 12 1 -0.000100558 -0.000120145 -0.000182706 13 6 0.000822801 -0.002722283 0.001467687 14 1 0.000734263 -0.000760564 0.000180201 15 6 -0.001568412 0.003636705 -0.003475412 16 1 -0.000157305 0.000656755 -0.000394705 17 8 0.000803528 -0.000446725 -0.001417062 18 16 -0.001158778 0.001644343 -0.001253686 19 8 0.000105045 -0.000325043 0.000147315 ------------------------------------------------------------------- Cartesian Forces: Max 0.011466789 RMS 0.002610282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013697589 RMS 0.001655832 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -4.46D-04 DEPred=-7.25D-04 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.0182D+00 6.0190D-01 Trust test= 6.15D-01 RLast= 2.01D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 -1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00795 0.00926 0.01036 0.01083 Eigenvalues --- 0.01414 0.01688 0.01795 0.01798 0.01813 Eigenvalues --- 0.01912 0.03673 0.04767 0.05301 0.06646 Eigenvalues --- 0.06853 0.07818 0.09948 0.11001 0.11554 Eigenvalues --- 0.13156 0.15626 0.15968 0.15981 0.15997 Eigenvalues --- 0.15999 0.16093 0.17431 0.17967 0.19246 Eigenvalues --- 0.20068 0.21592 0.22354 0.24712 0.25283 Eigenvalues --- 0.29166 0.33466 0.33517 0.33647 0.33783 Eigenvalues --- 0.34088 0.34720 0.38096 0.38231 0.39767 Eigenvalues --- 0.45565 0.49223 0.52625 0.67083 0.74015 Eigenvalues --- 0.87435 RFO step: Lambda=-3.45490439D-04 EMin= 3.84956368D-03 Quartic linear search produced a step of -0.26923. Iteration 1 RMS(Cart)= 0.01731748 RMS(Int)= 0.00011876 Iteration 2 RMS(Cart)= 0.00019005 RMS(Int)= 0.00001487 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 -0.01370 -0.00484 -0.01148 -0.01632 2.54245 R2 2.04967 -0.00134 -0.00048 -0.00135 -0.00183 2.04784 R3 2.83110 -0.00313 -0.00264 -0.00152 -0.00415 2.82695 R4 2.80710 -0.00217 -0.00048 -0.00016 -0.00065 2.80645 R5 2.52475 -0.00082 -0.00300 0.00197 -0.00103 2.52372 R6 2.86120 -0.00500 -0.00526 -0.00711 -0.01237 2.84883 R7 2.52157 -0.00172 -0.00232 -0.00048 -0.00279 2.51877 R8 2.89408 -0.00238 -0.00281 0.00247 -0.00034 2.89374 R9 2.04309 -0.00126 -0.00082 -0.00110 -0.00192 2.04117 R10 2.85111 -0.00141 -0.00169 -0.00169 -0.00339 2.84772 R11 2.04075 -0.00005 -0.00021 -0.00003 -0.00024 2.04052 R12 2.04246 -0.00007 0.00005 -0.00012 -0.00007 2.04239 R13 2.04422 -0.00020 -0.00016 -0.00036 -0.00052 2.04370 R14 2.04431 -0.00017 0.00011 -0.00018 -0.00006 2.04425 R15 2.09656 -0.00105 -0.00034 -0.00046 -0.00080 2.09576 R16 2.74086 -0.00247 -0.01431 0.00592 -0.00841 2.73246 R17 2.08823 -0.00067 -0.00026 -0.00061 -0.00087 2.08737 R18 3.54936 -0.00083 0.00019 0.00076 0.00096 3.55032 R19 3.21776 -0.00295 0.00134 -0.01060 -0.00926 3.20850 R20 2.75221 0.00021 -0.00048 0.00056 0.00007 2.75229 A1 2.19048 -0.00128 -0.00076 -0.00219 -0.00294 2.18754 A2 2.02338 0.00132 -0.00010 0.00104 0.00094 2.02432 A3 2.06888 -0.00003 0.00072 0.00109 0.00182 2.07070 A4 2.18161 0.00031 0.00007 0.00021 0.00026 2.18187 A5 1.96689 -0.00047 -0.00120 0.00064 -0.00056 1.96633 A6 2.13467 0.00015 0.00112 -0.00089 0.00022 2.13489 A7 2.18847 0.00089 0.00048 0.00249 0.00292 2.19139 A8 1.96065 -0.00122 0.00017 -0.00396 -0.00381 1.95684 A9 2.13359 0.00034 -0.00070 0.00199 0.00125 2.13483 A10 2.19715 -0.00131 -0.00022 -0.00204 -0.00223 2.19492 A11 2.01078 0.00110 0.00027 0.00009 0.00034 2.01112 A12 2.07483 0.00021 -0.00024 0.00218 0.00197 2.07681 A13 2.15754 0.00006 -0.00007 0.00026 0.00019 2.15773 A14 2.15481 -0.00002 -0.00006 0.00018 0.00012 2.15493 A15 1.97083 -0.00004 0.00012 -0.00045 -0.00034 1.97049 A16 2.15400 -0.00009 0.00001 -0.00045 -0.00045 2.15356 A17 2.15702 0.00002 -0.00005 0.00039 0.00033 2.15735 A18 1.97215 0.00007 0.00002 0.00009 0.00011 1.97227 A19 1.90843 -0.00092 0.00174 -0.00748 -0.00575 1.90268 A20 1.99926 -0.00033 -0.00209 0.00310 0.00099 2.00025 A21 1.84025 0.00119 0.00154 -0.00035 0.00122 1.84147 A22 2.00322 0.00080 -0.00127 0.00158 0.00032 2.00353 A23 1.89451 0.00024 0.00035 0.00670 0.00706 1.90158 A24 1.80533 -0.00084 -0.00001 -0.00284 -0.00286 1.80247 A25 1.92384 0.00006 -0.00009 0.00235 0.00227 1.92612 A26 1.98042 0.00047 0.00067 0.00208 0.00275 1.98317 A27 1.82510 -0.00020 0.00163 -0.00557 -0.00396 1.82114 A28 1.98578 -0.00079 0.00153 -0.00220 -0.00068 1.98510 A29 1.81112 0.00085 -0.00278 0.00678 0.00402 1.81513 A30 1.92303 -0.00031 -0.00131 -0.00346 -0.00477 1.91826 A31 2.03963 -0.00081 -0.00207 0.00267 0.00059 2.04022 A32 1.69416 -0.00105 0.00047 -0.00319 -0.00269 1.69147 A33 1.86145 0.00016 0.00174 -0.00461 -0.00289 1.85856 A34 1.93502 -0.00006 -0.00242 0.00820 0.00578 1.94080 D1 -0.00688 -0.00014 -0.00012 -0.00490 -0.00501 -0.01189 D2 3.10276 -0.00026 -0.00542 0.00406 -0.00135 3.10141 D3 -3.11595 -0.00016 0.00401 -0.00298 0.00106 -3.11489 D4 -0.00631 -0.00027 -0.00129 0.00599 0.00472 -0.00159 D5 -0.89354 -0.00056 -0.00139 -0.00329 -0.00469 -0.89823 D6 3.13933 0.00009 -0.00397 -0.00401 -0.00800 3.13133 D7 1.04324 0.00034 -0.00380 0.00270 -0.00110 1.04214 D8 2.27819 -0.00054 0.00248 -0.00145 0.00104 2.27923 D9 0.02788 0.00010 -0.00009 -0.00216 -0.00226 0.02561 D10 -2.06822 0.00035 0.00007 0.00455 0.00464 -2.06358 D11 -0.01958 0.00051 -0.01172 0.03854 0.02682 0.00723 D12 -3.12843 -0.00006 -0.00994 0.02053 0.01056 -3.11786 D13 3.12681 0.00101 -0.01116 0.04750 0.03633 -3.12005 D14 0.01796 0.00044 -0.00939 0.02949 0.02008 0.03804 D15 -3.13309 0.00038 -0.00194 0.00886 0.00692 -3.12617 D16 0.00744 0.00008 0.00089 -0.00162 -0.00074 0.00671 D17 0.00327 -0.00017 -0.00256 -0.00092 -0.00348 -0.00021 D18 -3.13939 -0.00047 0.00027 -0.01140 -0.01113 3.13267 D19 0.85599 -0.00066 0.00686 -0.01855 -0.01171 0.84428 D20 3.10339 -0.00062 0.00898 -0.01550 -0.00654 3.09685 D21 -1.08988 -0.00088 0.00640 -0.01650 -0.01011 -1.09999 D22 -2.28095 -0.00017 0.00740 -0.00987 -0.00249 -2.28345 D23 -0.03355 -0.00014 0.00952 -0.00682 0.00268 -0.03087 D24 2.05636 -0.00039 0.00694 -0.00782 -0.00089 2.05547 D25 -3.12737 -0.00032 0.00281 -0.01237 -0.00958 -3.13695 D26 0.01124 -0.00010 -0.00068 -0.00105 -0.00176 0.00949 D27 -0.02159 0.00028 0.00089 0.00723 0.00815 -0.01344 D28 3.11702 0.00051 -0.00260 0.01855 0.01598 3.13300 D29 -0.88155 0.00053 0.00761 -0.02351 -0.01590 -0.89745 D30 3.12504 0.00053 0.00959 -0.02161 -0.01203 3.11302 D31 1.15232 0.00099 0.00970 -0.01950 -0.00982 1.14250 D32 2.29161 -0.00004 0.00928 -0.04089 -0.03159 2.26002 D33 0.01502 -0.00003 0.01127 -0.03899 -0.02771 -0.01269 D34 -1.95770 0.00042 0.01138 -0.03688 -0.02551 -1.98321 D35 0.90190 0.00052 -0.00160 0.00437 0.00278 0.90468 D36 -3.10683 -0.00010 -0.00403 0.00327 -0.00075 -3.10758 D37 -1.09726 -0.00053 -0.00455 0.00512 0.00059 -1.09667 D38 -2.26925 0.00038 -0.00650 0.01259 0.00609 -2.26316 D39 0.00520 -0.00024 -0.00893 0.01149 0.00256 0.00776 D40 2.01477 -0.00067 -0.00946 0.01334 0.00391 2.01868 D41 -1.08984 -0.00076 0.00730 -0.02535 -0.01807 -1.10790 D42 0.95349 -0.00111 0.01030 -0.03097 -0.02069 0.93280 D43 3.08836 -0.00053 0.00899 -0.02738 -0.01840 3.06996 D44 -0.98946 0.00073 0.00830 -0.02168 -0.01338 -1.00284 D45 1.00572 0.00030 0.00634 -0.01531 -0.00896 0.99675 D46 1.02751 0.00105 0.00771 -0.01854 -0.01081 1.01670 D47 3.02269 0.00062 0.00576 -0.01217 -0.00640 3.01629 D48 -3.12353 0.00045 0.00723 -0.01897 -0.01175 -3.13528 D49 -1.12835 0.00002 0.00528 -0.01260 -0.00733 -1.13568 D50 0.03636 -0.00001 -0.01147 0.03490 0.02340 0.05976 D51 -1.89876 0.00032 -0.01293 0.03917 0.02623 -1.87253 Item Value Threshold Converged? Maximum Force 0.013698 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.077348 0.001800 NO RMS Displacement 0.017324 0.001200 NO Predicted change in Energy=-2.526717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.236688 -1.348117 0.467458 2 6 0 -3.109583 -0.110756 0.622533 3 6 0 -3.887148 1.148000 0.494180 4 6 0 -5.950538 -0.211386 0.375923 5 1 0 -1.289501 -1.190570 0.361625 6 1 0 -5.550673 -2.316952 0.097163 7 6 0 -1.829820 -0.260070 0.271168 8 6 0 -3.424251 2.298643 0.006013 9 1 0 -6.921987 -0.111512 -0.085608 10 1 0 -4.021635 3.197147 -0.067656 11 1 0 -2.415324 2.430517 -0.361271 12 1 0 -1.228070 0.537298 -0.141380 13 6 0 -5.318608 0.997285 1.016758 14 1 0 -5.928237 1.922376 0.966756 15 6 0 -3.928401 -1.244471 1.185462 16 1 0 -3.380030 -2.201363 1.246756 17 8 0 -5.188738 0.761643 2.437457 18 16 0 -4.389181 -0.659560 2.910356 19 8 0 -5.326571 -1.639118 3.442337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.465703 0.000000 3 C 2.837705 1.485109 0.000000 4 C 1.345406 2.853414 2.473760 0.000000 5 H 3.951747 2.132315 3.497749 4.762800 0.000000 6 H 1.083672 3.332002 3.864042 2.161250 4.415457 7 C 3.581777 1.335494 2.502997 4.122336 1.079795 8 C 4.098380 2.506854 1.332877 3.580392 4.105877 9 H 2.162246 3.877614 3.336580 1.080139 5.752328 10 H 4.735201 3.500060 2.129026 3.941513 5.186607 11 H 4.788002 2.812104 2.131412 4.474466 3.860352 12 H 4.471520 2.131578 2.801355 4.809348 1.800643 13 C 2.410261 2.502591 1.531300 1.506948 4.631372 14 H 3.379891 3.492409 2.233613 2.214164 5.619117 15 C 1.495957 1.507535 2.490680 2.410737 2.765032 16 H 2.186896 2.198508 3.470126 3.365393 2.485049 17 O 2.886917 2.894463 2.370597 2.403549 4.829519 18 S 2.675842 2.678188 3.058956 3.010323 4.047964 19 O 2.990430 3.899003 4.304833 3.439571 5.098030 6 7 8 9 10 6 H 0.000000 7 C 4.255090 0.000000 8 C 5.082686 3.026471 0.000000 9 H 2.603435 5.106811 4.248693 0.000000 10 H 5.724544 4.107456 1.081482 4.399953 0.000000 11 H 5.707805 2.825252 1.081769 5.181497 1.803931 12 H 5.185416 1.080784 2.819091 5.731034 3.858009 13 C 3.447271 3.782656 2.510722 2.239524 2.774434 14 H 4.344035 4.695096 2.708237 2.496339 2.515984 15 C 2.228537 2.491791 3.768145 3.443947 4.615946 16 H 2.458987 2.668997 4.668132 4.322977 5.593143 17 O 3.884034 4.125413 3.374567 3.183145 3.683666 18 S 3.465555 3.698004 4.256437 3.961220 4.886494 19 O 3.420508 4.917861 5.561754 4.162371 6.116564 11 12 13 14 15 11 H 0.000000 12 H 2.245484 0.000000 13 C 3.518832 4.276140 0.000000 14 H 3.789778 5.023740 1.109026 0.000000 15 C 4.264659 3.496712 2.643219 3.751811 0.000000 16 H 4.997071 3.749416 3.747311 4.855613 1.104587 17 O 4.279000 4.731556 1.445953 2.014230 2.679633 18 S 4.914084 4.553919 2.682291 3.579478 1.878749 19 O 6.285278 5.863235 3.582474 4.378897 2.684048 16 17 18 19 16 H 0.000000 17 O 3.669959 0.000000 18 S 2.482561 1.697864 0.000000 19 O 2.987594 2.606230 1.456447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551955 -0.013009 1.718503 2 6 0 -1.091784 -0.934714 0.128449 3 6 0 -1.512018 0.457828 -0.171179 4 6 0 0.194269 1.252400 1.434041 5 1 0 -1.541145 -3.016632 0.230724 6 1 0 1.012574 -0.341431 2.642794 7 6 0 -1.865758 -2.014602 -0.007016 8 6 0 -2.716003 0.827191 -0.607703 9 1 0 0.308490 2.103188 2.089642 10 1 0 -2.983365 1.853552 -0.819130 11 1 0 -3.527844 0.134128 -0.783206 12 1 0 -2.886769 -1.975739 -0.359322 13 6 0 -0.379915 1.463426 0.056843 14 1 0 -0.640780 2.514488 -0.182236 15 6 0 0.326291 -1.017622 0.633278 16 1 0 0.642719 -2.040636 0.904253 17 8 0 0.628843 1.139642 -0.927205 18 16 0 1.358302 -0.388669 -0.805148 19 8 0 2.726290 -0.281842 -0.316850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578044 0.9778675 0.8670457 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1890487195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001843 0.000952 -0.000759 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339532644459E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805354 0.002272175 0.000491386 2 6 -0.000773063 -0.000684623 0.000089858 3 6 -0.000381890 0.000071683 0.000361738 4 6 0.001723436 -0.002458730 -0.000470039 5 1 0.000098073 0.000006523 0.000026660 6 1 -0.000013578 0.000216941 0.000057379 7 6 0.000517753 0.000313081 0.000183581 8 6 -0.000186868 -0.000010049 -0.000824056 9 1 0.000082077 -0.000279212 0.000135693 10 1 0.000061725 0.000066688 0.000145666 11 1 -0.000067348 0.000015641 0.000107729 12 1 0.000033337 0.000003403 0.000109643 13 6 0.000627335 0.000310610 -0.000041885 14 1 0.000507200 -0.000232424 -0.000210023 15 6 -0.001258769 0.000458097 -0.000690924 16 1 -0.000086389 -0.000049378 -0.000542986 17 8 -0.000018479 -0.000287487 0.000872599 18 16 -0.000075117 0.000546270 -0.000089299 19 8 0.000015920 -0.000279209 0.000287278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458730 RMS 0.000631391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002843586 RMS 0.000377439 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.90D-04 DEPred=-2.53D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.0182D+00 3.0615D-01 Trust test= 1.15D+00 RLast= 1.02D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 -1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00800 0.00882 0.01068 0.01105 Eigenvalues --- 0.01416 0.01698 0.01797 0.01800 0.01843 Eigenvalues --- 0.01987 0.03678 0.04760 0.05317 0.06653 Eigenvalues --- 0.06916 0.07773 0.09980 0.10975 0.11568 Eigenvalues --- 0.13293 0.15609 0.15964 0.15981 0.15998 Eigenvalues --- 0.15999 0.16045 0.17357 0.17956 0.19551 Eigenvalues --- 0.20208 0.21609 0.22459 0.24714 0.25312 Eigenvalues --- 0.29298 0.33518 0.33554 0.33646 0.33748 Eigenvalues --- 0.34238 0.34779 0.37928 0.38338 0.39882 Eigenvalues --- 0.45541 0.49224 0.52627 0.61424 0.68421 Eigenvalues --- 0.87286 RFO step: Lambda=-1.21597534D-04 EMin= 3.80712218D-03 Quartic linear search produced a step of 0.20255. Iteration 1 RMS(Cart)= 0.02379077 RMS(Int)= 0.00015311 Iteration 2 RMS(Cart)= 0.00024793 RMS(Int)= 0.00002437 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54245 -0.00284 -0.00331 -0.00199 -0.00528 2.53717 R2 2.04784 -0.00021 -0.00037 0.00027 -0.00010 2.04774 R3 2.82695 -0.00103 -0.00084 -0.00260 -0.00343 2.82352 R4 2.80645 -0.00029 -0.00013 0.00024 0.00011 2.80656 R5 2.52372 0.00050 -0.00021 0.00144 0.00123 2.52495 R6 2.84883 -0.00034 -0.00251 -0.00047 -0.00298 2.84585 R7 2.51877 0.00020 -0.00057 0.00078 0.00021 2.51899 R8 2.89374 -0.00083 -0.00007 -0.00257 -0.00264 2.89110 R9 2.04117 -0.00016 -0.00039 0.00022 -0.00017 2.04099 R10 2.84772 0.00043 -0.00069 0.00124 0.00056 2.84828 R11 2.04052 0.00005 -0.00005 -0.00011 -0.00016 2.04036 R12 2.04239 -0.00002 -0.00001 0.00000 -0.00001 2.04237 R13 2.04370 0.00001 -0.00010 -0.00014 -0.00025 2.04346 R14 2.04425 -0.00010 -0.00001 -0.00016 -0.00017 2.04407 R15 2.09576 -0.00046 -0.00016 -0.00194 -0.00210 2.09365 R16 2.73246 0.00061 -0.00170 0.00522 0.00351 2.73597 R17 2.08737 -0.00003 -0.00018 0.00107 0.00090 2.08826 R18 3.55032 0.00029 0.00019 0.00006 0.00025 3.55057 R19 3.20850 -0.00050 -0.00188 -0.00217 -0.00406 3.20444 R20 2.75229 0.00028 0.00002 0.00094 0.00095 2.75324 A1 2.18754 -0.00020 -0.00059 -0.00086 -0.00145 2.18610 A2 2.02432 0.00025 0.00019 0.00137 0.00153 2.02585 A3 2.07070 -0.00004 0.00037 -0.00027 0.00011 2.07081 A4 2.18187 -0.00031 0.00005 -0.00222 -0.00216 2.17971 A5 1.96633 -0.00010 -0.00011 0.00035 0.00010 1.96643 A6 2.13489 0.00042 0.00004 0.00211 0.00215 2.13704 A7 2.19139 0.00027 0.00059 0.00075 0.00135 2.19275 A8 1.95684 -0.00030 -0.00077 -0.00095 -0.00184 1.95500 A9 2.13483 0.00003 0.00025 0.00032 0.00059 2.13543 A10 2.19492 -0.00037 -0.00045 -0.00095 -0.00139 2.19353 A11 2.01112 0.00026 0.00007 -0.00091 -0.00087 2.01025 A12 2.07681 0.00011 0.00040 0.00172 0.00213 2.07893 A13 2.15773 0.00009 0.00004 0.00084 0.00085 2.15859 A14 2.15493 -0.00003 0.00002 -0.00042 -0.00041 2.15452 A15 1.97049 -0.00006 -0.00007 -0.00033 -0.00042 1.97007 A16 2.15356 0.00003 -0.00009 0.00025 0.00013 2.15369 A17 2.15735 -0.00001 0.00007 -0.00019 -0.00015 2.15720 A18 1.97227 -0.00002 0.00002 0.00000 -0.00001 1.97226 A19 1.90268 -0.00022 -0.00117 -0.00443 -0.00565 1.89703 A20 2.00025 -0.00033 0.00020 -0.00152 -0.00130 1.99895 A21 1.84147 0.00041 0.00025 0.00224 0.00251 1.84398 A22 2.00353 0.00028 0.00006 0.00243 0.00250 2.00604 A23 1.90158 -0.00004 0.00143 0.00070 0.00214 1.90371 A24 1.80247 -0.00006 -0.00058 0.00115 0.00056 1.80304 A25 1.92612 0.00007 0.00046 0.00557 0.00600 1.93212 A26 1.98317 -0.00010 0.00056 -0.00318 -0.00261 1.98056 A27 1.82114 0.00020 -0.00080 -0.00150 -0.00228 1.81886 A28 1.98510 -0.00015 -0.00014 -0.00285 -0.00296 1.98214 A29 1.81513 0.00004 0.00081 -0.00369 -0.00289 1.81224 A30 1.91826 -0.00002 -0.00097 0.00582 0.00484 1.92310 A31 2.04022 -0.00037 0.00012 0.00226 0.00233 2.04255 A32 1.69147 -0.00017 -0.00055 -0.00212 -0.00271 1.68876 A33 1.85856 0.00007 -0.00059 -0.00021 -0.00078 1.85778 A34 1.94080 0.00011 0.00117 0.00606 0.00725 1.94805 D1 -0.01189 0.00010 -0.00101 0.00729 0.00626 -0.00563 D2 3.10141 0.00003 -0.00027 0.00147 0.00120 3.10261 D3 -3.11489 -0.00001 0.00021 -0.00036 -0.00016 -3.11505 D4 -0.00159 -0.00007 0.00096 -0.00618 -0.00523 -0.00682 D5 -0.89823 0.00001 -0.00095 0.00980 0.00887 -0.88936 D6 3.13133 0.00024 -0.00162 0.01154 0.00993 3.14126 D7 1.04214 0.00019 -0.00022 0.00715 0.00692 1.04906 D8 2.27923 -0.00008 0.00021 0.00270 0.00293 2.28217 D9 0.02561 0.00015 -0.00046 0.00445 0.00399 0.02960 D10 -2.06358 0.00009 0.00094 0.00006 0.00098 -2.06260 D11 0.00723 0.00037 0.00543 0.04801 0.05341 0.06064 D12 -3.11786 0.00023 0.00214 0.04003 0.04214 -3.07572 D13 -3.12005 0.00040 0.00736 0.02961 0.03697 -3.08307 D14 0.03804 0.00026 0.00407 0.02164 0.02570 0.06374 D15 -3.12617 -0.00003 0.00140 -0.01398 -0.01258 -3.13875 D16 0.00671 0.00012 -0.00015 -0.00042 -0.00056 0.00614 D17 -0.00021 -0.00007 -0.00070 0.00608 0.00537 0.00517 D18 3.13267 0.00007 -0.00225 0.01964 0.01739 -3.13313 D19 0.84428 -0.00015 -0.00237 -0.01808 -0.02046 0.82382 D20 3.09685 -0.00035 -0.00132 -0.01999 -0.02132 3.07553 D21 -1.09999 -0.00042 -0.00205 -0.01683 -0.01888 -1.11887 D22 -2.28345 -0.00011 -0.00050 -0.03586 -0.03639 -2.31984 D23 -0.03087 -0.00031 0.00054 -0.03778 -0.03726 -0.06812 D24 2.05547 -0.00038 -0.00018 -0.03461 -0.03481 2.02066 D25 -3.13695 0.00007 -0.00194 0.00634 0.00438 -3.13257 D26 0.00949 -0.00015 -0.00036 -0.01054 -0.01091 -0.00143 D27 -0.01344 0.00022 0.00165 0.01506 0.01673 0.00329 D28 3.13300 0.00001 0.00324 -0.00181 0.00144 3.13443 D29 -0.89745 0.00010 -0.00322 -0.01613 -0.01934 -0.91679 D30 3.11302 0.00018 -0.00244 -0.01427 -0.01670 3.09631 D31 1.14250 0.00016 -0.00199 -0.01628 -0.01828 1.12422 D32 2.26002 -0.00004 -0.00640 -0.02381 -0.03019 2.22983 D33 -0.01269 0.00004 -0.00561 -0.02195 -0.02756 -0.04025 D34 -1.98321 0.00002 -0.00517 -0.02396 -0.02913 -2.01235 D35 0.90468 0.00027 0.00056 0.00810 0.00864 0.91332 D36 -3.10758 -0.00014 -0.00015 0.00407 0.00390 -3.10368 D37 -1.09667 -0.00008 0.00012 0.00744 0.00756 -1.08911 D38 -2.26316 0.00020 0.00123 0.00265 0.00387 -2.25929 D39 0.00776 -0.00021 0.00052 -0.00138 -0.00087 0.00690 D40 2.01868 -0.00015 0.00079 0.00199 0.00279 2.02147 D41 -1.10790 -0.00023 -0.00366 -0.00234 -0.00596 -1.11386 D42 0.93280 -0.00029 -0.00419 -0.00598 -0.01018 0.92262 D43 3.06996 -0.00001 -0.00373 -0.00214 -0.00586 3.06410 D44 -1.00284 0.00005 -0.00271 -0.00452 -0.00723 -1.01007 D45 0.99675 0.00012 -0.00182 0.00114 -0.00066 0.99609 D46 1.01670 0.00023 -0.00219 -0.00044 -0.00267 1.01403 D47 3.01629 0.00030 -0.00130 0.00522 0.00390 3.02019 D48 -3.13528 0.00006 -0.00238 -0.00295 -0.00535 -3.14063 D49 -1.13568 0.00013 -0.00149 0.00272 0.00122 -1.13446 D50 0.05976 -0.00019 0.00474 0.00500 0.00974 0.06950 D51 -1.87253 -0.00022 0.00531 0.00454 0.00986 -1.86267 Item Value Threshold Converged? Maximum Force 0.002844 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.098332 0.001800 NO RMS Displacement 0.023791 0.001200 NO Predicted change in Energy=-7.154513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.246454 -1.339415 0.464966 2 6 0 -3.110948 -0.112118 0.621833 3 6 0 -3.888543 1.146207 0.488846 4 6 0 -5.953496 -0.201035 0.382590 5 1 0 -1.275791 -1.177397 0.401834 6 1 0 -5.567252 -2.303579 0.088532 7 6 0 -1.821808 -0.251573 0.299419 8 6 0 -3.435130 2.288476 -0.027393 9 1 0 -6.927729 -0.096034 -0.071662 10 1 0 -4.031837 3.187411 -0.099359 11 1 0 -2.431033 2.415994 -0.408908 12 1 0 -1.214570 0.553539 -0.089345 13 6 0 -5.312441 1.000195 1.029031 14 1 0 -5.916027 1.928509 0.991733 15 6 0 -3.933474 -1.247265 1.172106 16 1 0 -3.388335 -2.207537 1.215265 17 8 0 -5.168369 0.753198 2.448325 18 16 0 -4.382056 -0.677924 2.905548 19 8 0 -5.319693 -1.660617 3.432672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.468046 0.000000 3 C 2.832457 1.485167 0.000000 4 C 1.342611 2.853984 2.467870 0.000000 5 H 3.974469 2.133312 3.497596 4.778554 0.000000 6 H 1.083617 3.334717 3.857375 2.157857 4.447817 7 C 3.597083 1.336143 2.502212 4.132834 1.079710 8 C 4.084716 2.507876 1.332991 3.564817 4.106003 9 H 2.158854 3.879306 3.330764 1.080047 5.773902 10 H 4.720796 3.500721 2.129091 3.925126 5.186380 11 H 4.774238 2.813549 2.131350 4.459041 3.860615 12 H 4.488500 2.131929 2.799231 4.821776 1.800318 13 C 2.407550 2.499924 1.529904 1.507245 4.629236 14 H 3.377149 3.488474 2.230602 2.215268 5.614840 15 C 1.494140 1.505958 2.489492 2.407991 2.767938 16 H 2.183848 2.195424 3.467780 3.361466 2.487107 17 O 2.884240 2.884065 2.373177 2.407123 4.802863 18 S 2.672301 2.674174 3.067810 3.010342 4.020813 19 O 2.985937 3.895796 4.311910 3.440216 5.076675 6 7 8 9 10 6 H 0.000000 7 C 4.275926 0.000000 8 C 5.064222 3.026791 0.000000 9 H 2.598040 5.121750 4.229196 0.000000 10 H 5.704714 4.107294 1.081352 4.378124 0.000000 11 H 5.688381 2.826446 1.081677 5.161811 1.803740 12 H 5.209664 1.080778 2.818640 5.749995 3.856731 13 C 3.444472 3.779388 2.509980 2.241071 2.774369 14 H 4.341426 4.689849 2.706113 2.500625 2.515053 15 C 2.226917 2.492412 3.766777 3.440618 4.614396 16 H 2.454879 2.668066 4.664818 4.317631 5.589973 17 O 3.882218 4.102053 3.389746 3.188554 3.702403 18 S 3.461650 3.678118 4.277656 3.960155 4.908455 19 O 3.414376 4.902845 5.578438 4.161017 6.134916 11 12 13 14 15 11 H 0.000000 12 H 2.247363 0.000000 13 C 3.517764 4.271161 0.000000 14 H 3.787429 5.016271 1.107914 0.000000 15 C 4.263379 3.496655 2.640662 3.748145 0.000000 16 H 4.993136 3.748440 3.745185 4.852429 1.105062 17 O 4.292048 4.702357 1.447812 2.015442 2.674987 18 S 4.936034 4.529774 2.683843 3.579001 1.878881 19 O 6.302448 5.844582 3.585731 4.381281 2.683770 16 17 18 19 16 H 0.000000 17 O 3.668094 0.000000 18 S 2.486816 1.695716 0.000000 19 O 2.991014 2.611196 1.456952 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551449 0.046216 1.715465 2 6 0 -1.082664 -0.936908 0.148814 3 6 0 -1.518997 0.445101 -0.175819 4 6 0 0.183467 1.296926 1.394656 5 1 0 -1.501158 -3.026247 0.251504 6 1 0 1.012779 -0.249703 2.650254 7 6 0 -1.837817 -2.029993 0.006732 8 6 0 -2.736025 0.798343 -0.589254 9 1 0 0.293765 2.167214 2.024682 10 1 0 -3.012633 1.817096 -0.823672 11 1 0 -3.546149 0.096393 -0.734131 12 1 0 -2.850985 -2.009323 -0.368962 13 6 0 -0.390758 1.461393 0.010820 14 1 0 -0.658070 2.500996 -0.263488 15 6 0 0.330997 -0.993068 0.664872 16 1 0 0.648796 -2.005435 0.973546 17 8 0 0.618516 1.108227 -0.965295 18 16 0 1.364068 -0.404680 -0.790036 19 8 0 2.730316 -0.276249 -0.300563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630849 0.9783600 0.8656927 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2518099899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.012048 -0.000053 -0.003659 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340332955552E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393803 -0.000590604 -0.000599145 2 6 0.000724363 0.000281620 0.000085376 3 6 0.000072180 0.000157381 -0.000406015 4 6 -0.000672976 0.000418864 0.000211723 5 1 -0.000059114 -0.000100228 -0.000260870 6 1 -0.000060690 -0.000138570 0.000114137 7 6 0.000005031 0.000421985 0.000923614 8 6 0.000222310 0.000132596 0.000396373 9 1 -0.000043064 0.000063525 0.000034876 10 1 -0.000083980 -0.000005059 -0.000203963 11 1 -0.000141551 -0.000092669 -0.000253355 12 1 -0.000098404 -0.000090489 -0.000242847 13 6 0.000386349 0.000128600 0.000432203 14 1 0.000026570 0.000011693 -0.000042002 15 6 -0.000263729 -0.000798144 -0.000296597 16 1 -0.000148755 -0.000011783 -0.000132767 17 8 -0.000571489 0.000071996 -0.000201031 18 16 0.000086073 -0.000134357 0.000441046 19 8 0.000227073 0.000273643 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923614 RMS 0.000320325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743029 RMS 0.000168733 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -8.00D-05 DEPred=-7.15D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.0182D+00 3.9700D-01 Trust test= 1.12D+00 RLast= 1.32D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 -1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00234 0.00802 0.00835 0.01064 0.01079 Eigenvalues --- 0.01480 0.01688 0.01795 0.01800 0.01855 Eigenvalues --- 0.02496 0.03696 0.04754 0.05356 0.06625 Eigenvalues --- 0.06917 0.07821 0.09900 0.10968 0.11744 Eigenvalues --- 0.13265 0.15629 0.15963 0.15982 0.15998 Eigenvalues --- 0.15999 0.16080 0.17366 0.17934 0.19564 Eigenvalues --- 0.20336 0.21681 0.22493 0.24729 0.25281 Eigenvalues --- 0.29442 0.33528 0.33646 0.33693 0.34073 Eigenvalues --- 0.34658 0.35221 0.37824 0.38970 0.39982 Eigenvalues --- 0.45752 0.49226 0.52627 0.67069 0.70336 Eigenvalues --- 0.87819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.03129574D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16849 -0.16849 Iteration 1 RMS(Cart)= 0.02970412 RMS(Int)= 0.00023090 Iteration 2 RMS(Cart)= 0.00037698 RMS(Int)= 0.00005433 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53717 0.00074 -0.00089 -0.00024 -0.00112 2.53605 R2 2.04774 0.00010 -0.00002 0.00032 0.00030 2.04804 R3 2.82352 0.00018 -0.00058 -0.00051 -0.00108 2.82244 R4 2.80656 0.00018 0.00002 0.00048 0.00049 2.80705 R5 2.52495 -0.00027 0.00021 -0.00109 -0.00088 2.52406 R6 2.84585 0.00065 -0.00050 -0.00169 -0.00221 2.84364 R7 2.51899 0.00005 0.00004 -0.00038 -0.00034 2.51865 R8 2.89110 0.00023 -0.00044 0.00152 0.00108 2.89218 R9 2.04099 0.00003 -0.00003 -0.00002 -0.00005 2.04094 R10 2.84828 0.00027 0.00009 -0.00025 -0.00015 2.84813 R11 2.04036 0.00003 -0.00003 -0.00021 -0.00024 2.04011 R12 2.04237 -0.00004 0.00000 -0.00018 -0.00018 2.04219 R13 2.04346 0.00006 -0.00004 -0.00015 -0.00019 2.04327 R14 2.04407 -0.00005 -0.00003 -0.00029 -0.00032 2.04376 R15 2.09365 0.00000 -0.00035 -0.00137 -0.00172 2.09193 R16 2.73597 -0.00017 0.00059 0.00056 0.00115 2.73711 R17 2.08826 -0.00007 0.00015 0.00051 0.00066 2.08892 R18 3.55057 0.00043 0.00004 0.00114 0.00118 3.55175 R19 3.20444 0.00026 -0.00068 -0.00119 -0.00188 3.20256 R20 2.75324 -0.00033 0.00016 0.00029 0.00045 2.75369 A1 2.18610 0.00015 -0.00024 -0.00080 -0.00104 2.18505 A2 2.02585 -0.00022 0.00026 0.00120 0.00138 2.02723 A3 2.07081 0.00006 0.00002 -0.00080 -0.00078 2.07003 A4 2.17971 -0.00015 -0.00036 -0.00173 -0.00197 2.17774 A5 1.96643 0.00003 0.00002 -0.00028 -0.00053 1.96590 A6 2.13704 0.00012 0.00036 0.00200 0.00248 2.13952 A7 2.19275 0.00001 0.00023 0.00066 0.00099 2.19373 A8 1.95500 -0.00004 -0.00031 -0.00118 -0.00174 1.95326 A9 2.13543 0.00003 0.00010 0.00056 0.00075 2.13618 A10 2.19353 0.00005 -0.00023 0.00016 -0.00005 2.19348 A11 2.01025 0.00005 -0.00015 -0.00103 -0.00122 2.00903 A12 2.07893 -0.00010 0.00036 0.00101 0.00139 2.08032 A13 2.15859 0.00000 0.00014 0.00049 0.00055 2.15914 A14 2.15452 -0.00001 -0.00007 -0.00048 -0.00063 2.15389 A15 1.97007 0.00001 -0.00007 0.00006 -0.00010 1.96998 A16 2.15369 0.00003 0.00002 0.00021 0.00017 2.15386 A17 2.15720 -0.00001 -0.00003 -0.00019 -0.00028 2.15692 A18 1.97226 -0.00001 0.00000 0.00017 0.00011 1.97236 A19 1.89703 0.00013 -0.00095 -0.00373 -0.00477 1.89225 A20 1.99895 -0.00004 -0.00022 -0.00039 -0.00054 1.99841 A21 1.84398 0.00004 0.00042 0.00351 0.00391 1.84789 A22 2.00604 -0.00011 0.00042 0.00093 0.00137 2.00740 A23 1.90371 -0.00001 0.00036 -0.00061 -0.00022 1.90349 A24 1.80304 0.00000 0.00010 0.00087 0.00096 1.80400 A25 1.93212 0.00016 0.00101 0.00527 0.00621 1.93833 A26 1.98056 -0.00013 -0.00044 -0.00279 -0.00322 1.97733 A27 1.81886 0.00010 -0.00038 -0.00005 -0.00039 1.81847 A28 1.98214 0.00007 -0.00050 -0.00127 -0.00169 1.98045 A29 1.81224 -0.00032 -0.00049 -0.00603 -0.00656 1.80568 A30 1.92310 0.00011 0.00082 0.00478 0.00559 1.92869 A31 2.04255 0.00005 0.00039 0.00175 0.00209 2.04463 A32 1.68876 0.00001 -0.00046 -0.00167 -0.00219 1.68657 A33 1.85778 0.00009 -0.00013 0.00018 0.00007 1.85785 A34 1.94805 -0.00005 0.00122 0.00505 0.00632 1.95437 D1 -0.00563 -0.00008 0.00106 -0.00618 -0.00512 -0.01075 D2 3.10261 0.00000 0.00020 -0.00099 -0.00076 3.10184 D3 -3.11505 0.00006 -0.00003 0.00840 0.00835 -3.10670 D4 -0.00682 0.00014 -0.00088 0.01359 0.01271 0.00589 D5 -0.88936 0.00005 0.00149 -0.00262 -0.00105 -0.89041 D6 3.14126 -0.00007 0.00167 -0.00309 -0.00139 3.13987 D7 1.04906 -0.00020 0.00117 -0.00736 -0.00619 1.04287 D8 2.28217 0.00019 0.00049 0.01095 0.01149 2.29366 D9 0.02960 0.00006 0.00067 0.01048 0.01116 0.04076 D10 -2.06260 -0.00006 0.00017 0.00621 0.00636 -2.05624 D11 0.06064 0.00015 0.00900 0.04707 0.05605 0.11669 D12 -3.07572 0.00016 0.00710 0.03853 0.04560 -3.03012 D13 -3.08307 0.00024 0.00623 0.04399 0.05021 -3.03286 D14 0.06374 0.00025 0.00433 0.03545 0.03977 0.10351 D15 -3.13875 0.00029 -0.00212 0.01408 0.01196 -3.12679 D16 0.00614 -0.00019 -0.00010 -0.01326 -0.01335 -0.00721 D17 0.00517 0.00019 0.00091 0.01745 0.01836 0.02352 D18 -3.13313 -0.00028 0.00293 -0.00989 -0.00696 -3.14008 D19 0.82382 -0.00013 -0.00345 -0.02577 -0.02923 0.79459 D20 3.07553 -0.00011 -0.00359 -0.02611 -0.02971 3.04583 D21 -1.11887 -0.00015 -0.00318 -0.02486 -0.02803 -1.14689 D22 -2.31984 -0.00004 -0.00613 -0.02877 -0.03493 -2.35477 D23 -0.06812 -0.00002 -0.00628 -0.02911 -0.03540 -0.10353 D24 2.02066 -0.00007 -0.00587 -0.02786 -0.03372 1.98694 D25 -3.13257 -0.00018 0.00074 -0.01320 -0.01248 3.13814 D26 -0.00143 0.00026 -0.00184 0.01051 0.00866 0.00724 D27 0.00329 -0.00018 0.00282 -0.00384 -0.00101 0.00228 D28 3.13443 0.00025 0.00024 0.01988 0.02013 -3.12862 D29 -0.91679 -0.00012 -0.00326 -0.02345 -0.02668 -0.94347 D30 3.09631 -0.00004 -0.00281 -0.02112 -0.02393 3.07239 D31 1.12422 -0.00005 -0.00308 -0.02414 -0.02723 1.09699 D32 2.22983 -0.00011 -0.00509 -0.03166 -0.03673 2.19310 D33 -0.04025 -0.00004 -0.00464 -0.02933 -0.03397 -0.07423 D34 -2.01235 -0.00004 -0.00491 -0.03235 -0.03727 -2.04962 D35 0.91332 -0.00006 0.00146 -0.00478 -0.00339 0.90993 D36 -3.10368 -0.00009 0.00066 -0.00786 -0.00723 -3.11091 D37 -1.08911 -0.00017 0.00127 -0.00662 -0.00535 -1.09446 D38 -2.25929 0.00002 0.00065 0.00002 0.00064 -2.25865 D39 0.00690 -0.00001 -0.00015 -0.00305 -0.00320 0.00369 D40 2.02147 -0.00009 0.00047 -0.00181 -0.00132 2.02015 D41 -1.11386 -0.00001 -0.00100 -0.00541 -0.00631 -1.12017 D42 0.92262 0.00016 -0.00171 -0.00820 -0.00991 0.91271 D43 3.06410 0.00002 -0.00099 -0.00693 -0.00788 3.05622 D44 -1.01007 0.00000 -0.00122 -0.00546 -0.00669 -1.01677 D45 0.99609 -0.00002 -0.00011 -0.00061 -0.00071 0.99538 D46 1.01403 0.00009 -0.00045 -0.00207 -0.00261 1.01141 D47 3.02019 0.00007 0.00066 0.00277 0.00337 3.02357 D48 -3.14063 0.00004 -0.00090 -0.00464 -0.00559 3.13697 D49 -1.13446 0.00001 0.00021 0.00021 0.00040 -1.13406 D50 0.06950 -0.00015 0.00164 0.01127 0.01291 0.08241 D51 -1.86267 -0.00024 0.00166 0.01046 0.01212 -1.85055 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.121870 0.001800 NO RMS Displacement 0.029699 0.001200 NO Predicted change in Energy=-4.478874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.251886 -1.326513 0.453999 2 6 0 -3.107181 -0.110405 0.631742 3 6 0 -3.887313 1.145420 0.487553 4 6 0 -5.958074 -0.186840 0.395148 5 1 0 -1.262093 -1.163781 0.441695 6 1 0 -5.580629 -2.285537 0.070896 7 6 0 -1.809443 -0.238513 0.342780 8 6 0 -3.445561 2.276519 -0.061858 9 1 0 -6.936818 -0.074441 -0.047422 10 1 0 -4.047843 3.170093 -0.150648 11 1 0 -2.452289 2.393602 -0.473399 12 1 0 -1.201021 0.571177 -0.034177 13 6 0 -5.304849 1.004692 1.047145 14 1 0 -5.901965 1.936568 1.024468 15 6 0 -3.936703 -1.250407 1.157741 16 1 0 -3.396375 -2.214505 1.179908 17 8 0 -5.147712 0.742213 2.462888 18 16 0 -4.377787 -0.702641 2.900710 19 8 0 -5.319444 -1.687667 3.416862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471895 0.000000 3 C 2.823763 1.485426 0.000000 4 C 1.342020 2.861714 2.464043 0.000000 5 H 3.993129 2.133089 3.496611 4.796750 0.000000 6 H 1.083775 3.341211 3.848686 2.156881 4.477229 7 C 3.611997 1.335678 2.500754 4.149283 1.079582 8 C 4.063343 2.508583 1.332810 3.548198 4.105698 9 H 2.158264 3.889560 3.327723 1.080019 5.799000 10 H 4.694122 3.501235 2.128937 3.900753 5.185917 11 H 4.747322 2.814298 2.130888 4.438872 3.861209 12 H 4.499895 2.131068 2.796090 4.836162 1.800073 13 C 2.406064 2.499149 1.530476 1.507167 4.627389 14 H 3.375756 3.486423 2.230026 2.215413 5.610722 15 C 1.493570 1.504788 2.488288 2.408041 2.770156 16 H 2.181375 2.193480 3.465468 3.359997 2.490811 17 O 2.885501 2.871205 2.377631 2.407359 4.776617 18 S 2.672015 2.667095 3.078834 3.006859 3.995867 19 O 2.985557 3.890855 4.319517 3.433815 5.058475 6 7 8 9 10 6 H 0.000000 7 C 4.299543 0.000000 8 C 5.038699 3.027539 0.000000 9 H 2.596574 5.144817 4.209049 0.000000 10 H 5.671192 4.107615 1.081251 4.345553 0.000000 11 H 5.654831 2.829740 1.081509 5.136506 1.803579 12 H 5.229993 1.080682 2.819027 5.772033 3.856466 13 C 3.443070 3.776182 2.510854 2.241858 2.775560 14 H 4.340360 4.684486 2.707322 2.502804 2.517986 15 C 2.226032 2.492654 3.764021 3.440349 4.611405 16 H 2.450698 2.669022 4.659796 4.315200 5.584683 17 O 3.882824 4.074398 3.409656 3.188963 3.732946 18 S 3.458358 3.654423 4.303632 3.954082 4.941429 19 O 3.408981 4.885707 5.597115 4.149658 6.159702 11 12 13 14 15 11 H 0.000000 12 H 2.253846 0.000000 13 C 3.518270 4.265982 0.000000 14 H 3.788503 5.008383 1.107002 0.000000 15 C 4.259450 3.496112 2.639987 3.746575 0.000000 16 H 4.985918 3.748814 3.744748 4.851139 1.105410 17 O 4.314414 4.673431 1.448418 2.016044 2.672169 18 S 4.967784 4.508661 2.685170 3.578942 1.879507 19 O 6.325461 5.828675 3.586721 4.381547 2.684547 16 17 18 19 16 H 0.000000 17 O 3.668161 0.000000 18 S 2.492000 1.694720 0.000000 19 O 2.996617 2.616080 1.457191 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541706 0.109548 1.712785 2 6 0 -1.072537 -0.940063 0.162687 3 6 0 -1.526603 0.431492 -0.182495 4 6 0 0.176182 1.347346 1.345001 5 1 0 -1.464400 -3.033363 0.283546 6 1 0 1.004793 -0.150205 2.657585 7 6 0 -1.807216 -2.045648 0.014486 8 6 0 -2.757666 0.769785 -0.565149 9 1 0 0.286279 2.240301 1.942455 10 1 0 -3.049156 1.782957 -0.805188 11 1 0 -3.570578 0.062620 -0.658708 12 1 0 -2.817097 -2.041867 -0.370219 13 6 0 -0.400074 1.458089 -0.043242 14 1 0 -0.672812 2.484252 -0.356384 15 6 0 0.333276 -0.967028 0.698738 16 1 0 0.651530 -1.965730 1.049793 17 8 0 0.609783 1.071355 -1.006849 18 16 0 1.372090 -0.423644 -0.770324 19 8 0 2.734666 -0.269078 -0.277472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6690937 0.9791957 0.8635796 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2839604901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.013255 0.000288 -0.003551 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340596648420E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056768 -0.001549256 0.000136955 2 6 0.000336252 0.001124731 -0.000073351 3 6 -0.000232844 0.000149310 0.000301263 4 6 -0.000836767 0.001147192 -0.000281806 5 1 0.000145556 -0.000003696 0.000372257 6 1 0.000065696 -0.000126522 -0.000126237 7 6 0.000102352 -0.000245843 -0.000949472 8 6 -0.000237259 -0.000268168 -0.000792502 9 1 -0.000044114 0.000158339 0.000011895 10 1 0.000066611 0.000176797 0.000251771 11 1 0.000131235 0.000107991 0.000247949 12 1 0.000154075 0.000129562 0.000333846 13 6 0.000758091 -0.000056628 0.000635399 14 1 -0.000197205 0.000293568 0.000086698 15 6 0.000177362 -0.001413339 -0.000319442 16 1 -0.000181910 0.000098688 0.000277104 17 8 -0.000742913 0.000189515 -0.000557088 18 16 0.000151194 -0.000600938 0.000662461 19 8 0.000327819 0.000688698 -0.000217700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549256 RMS 0.000496954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571298 RMS 0.000275904 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.64D-05 DEPred=-4.48D-05 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.0182D+00 4.6753D-01 Trust test= 5.89D-01 RLast= 1.56D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 -1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00217 0.00786 0.00815 0.01054 0.01069 Eigenvalues --- 0.01434 0.01678 0.01795 0.01808 0.01855 Eigenvalues --- 0.03513 0.03700 0.04755 0.05447 0.06654 Eigenvalues --- 0.06914 0.07803 0.09862 0.10996 0.11759 Eigenvalues --- 0.13216 0.15628 0.15961 0.15986 0.15998 Eigenvalues --- 0.16000 0.16100 0.17324 0.17935 0.19579 Eigenvalues --- 0.20522 0.21581 0.22470 0.24723 0.25259 Eigenvalues --- 0.29647 0.33454 0.33646 0.33688 0.34078 Eigenvalues --- 0.34611 0.35241 0.37864 0.38607 0.39590 Eigenvalues --- 0.45814 0.49225 0.52627 0.64863 0.74569 Eigenvalues --- 0.89244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.32508516D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68542 0.44208 -0.12750 Iteration 1 RMS(Cart)= 0.00301956 RMS(Int)= 0.00001151 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53605 0.00157 -0.00032 0.00115 0.00083 2.53688 R2 2.04804 0.00014 -0.00011 0.00012 0.00001 2.04805 R3 2.82244 0.00050 -0.00010 0.00047 0.00037 2.82281 R4 2.80705 0.00029 -0.00014 0.00013 -0.00001 2.80704 R5 2.52406 0.00045 0.00043 -0.00003 0.00040 2.52447 R6 2.84364 0.00124 0.00032 0.00179 0.00211 2.84575 R7 2.51865 0.00012 0.00013 -0.00007 0.00006 2.51871 R8 2.89218 0.00003 -0.00068 0.00064 -0.00004 2.89215 R9 2.04094 0.00005 -0.00001 -0.00008 -0.00009 2.04085 R10 2.84813 0.00031 0.00012 0.00016 0.00028 2.84841 R11 2.04011 0.00011 0.00006 0.00016 0.00022 2.04033 R12 2.04219 0.00007 0.00006 -0.00004 0.00002 2.04221 R13 2.04327 0.00009 0.00003 0.00013 0.00016 2.04343 R14 2.04376 0.00004 0.00008 -0.00010 -0.00002 2.04373 R15 2.09193 0.00035 0.00027 0.00036 0.00063 2.09256 R16 2.73711 -0.00046 0.00009 -0.00098 -0.00090 2.73622 R17 2.08892 -0.00017 -0.00009 -0.00043 -0.00052 2.08840 R18 3.55175 0.00040 -0.00034 0.00127 0.00093 3.55268 R19 3.20256 0.00044 0.00007 0.00108 0.00115 3.20371 R20 2.75369 -0.00075 -0.00002 -0.00056 -0.00058 2.75311 A1 2.18505 0.00024 0.00014 0.00019 0.00034 2.18540 A2 2.02723 -0.00035 -0.00024 0.00009 -0.00014 2.02709 A3 2.07003 0.00011 0.00026 -0.00031 -0.00005 2.06998 A4 2.17774 0.00010 0.00034 0.00001 0.00033 2.17807 A5 1.96590 -0.00004 0.00018 -0.00026 -0.00006 1.96583 A6 2.13952 -0.00006 -0.00051 0.00024 -0.00029 2.13923 A7 2.19373 -0.00011 -0.00014 -0.00004 -0.00019 2.19354 A8 1.95326 0.00017 0.00031 -0.00020 0.00013 1.95339 A9 2.13618 -0.00006 -0.00016 0.00023 0.00006 2.13624 A10 2.19348 0.00014 -0.00016 0.00058 0.00042 2.19390 A11 2.00903 0.00003 0.00027 -0.00026 0.00002 2.00904 A12 2.08032 -0.00018 -0.00017 -0.00030 -0.00047 2.07985 A13 2.15914 -0.00002 -0.00006 0.00000 -0.00006 2.15908 A14 2.15389 0.00005 0.00015 0.00008 0.00023 2.15412 A15 1.96998 -0.00002 -0.00002 0.00001 -0.00001 1.96997 A16 2.15386 0.00002 -0.00004 0.00011 0.00009 2.15394 A17 2.15692 0.00000 0.00007 -0.00004 0.00004 2.15696 A18 1.97236 -0.00002 -0.00003 -0.00006 -0.00008 1.97228 A19 1.89225 0.00018 0.00078 -0.00047 0.00032 1.89257 A20 1.99841 -0.00003 0.00000 -0.00015 -0.00015 1.99826 A21 1.84789 -0.00002 -0.00091 0.00253 0.00162 1.84951 A22 2.00740 -0.00012 -0.00011 -0.00023 -0.00035 2.00706 A23 1.90349 0.00002 0.00034 -0.00106 -0.00073 1.90277 A24 1.80400 -0.00003 -0.00023 -0.00039 -0.00062 1.80337 A25 1.93833 0.00009 -0.00119 0.00185 0.00067 1.93900 A26 1.97733 -0.00006 0.00068 -0.00015 0.00053 1.97786 A27 1.81847 0.00006 -0.00017 0.00128 0.00111 1.81958 A28 1.98045 0.00024 0.00016 0.00082 0.00097 1.98141 A29 1.80568 -0.00040 0.00169 -0.00422 -0.00253 1.80316 A30 1.92869 0.00002 -0.00114 0.00007 -0.00107 1.92762 A31 2.04463 0.00019 -0.00036 0.00022 -0.00014 2.04449 A32 1.68657 0.00006 0.00034 -0.00004 0.00030 1.68687 A33 1.85785 0.00007 -0.00012 0.00075 0.00063 1.85847 A34 1.95437 -0.00018 -0.00106 -0.00089 -0.00196 1.95242 D1 -0.01075 0.00005 0.00241 -0.00049 0.00191 -0.00883 D2 3.10184 -0.00001 0.00039 0.00011 0.00050 3.10235 D3 -3.10670 -0.00001 -0.00265 0.00040 -0.00224 -3.10894 D4 0.00589 -0.00007 -0.00466 0.00101 -0.00366 0.00224 D5 -0.89041 0.00026 0.00146 0.00164 0.00310 -0.88732 D6 3.13987 -0.00010 0.00170 -0.00097 0.00073 3.14061 D7 1.04287 -0.00013 0.00283 -0.00179 0.00104 1.04391 D8 2.29366 0.00020 -0.00324 0.00246 -0.00078 2.29288 D9 0.04076 -0.00016 -0.00300 -0.00014 -0.00315 0.03761 D10 -2.05624 -0.00019 -0.00187 -0.00097 -0.00284 -2.05908 D11 0.11669 0.00009 -0.01082 0.01192 0.00110 0.11779 D12 -3.03012 0.00016 -0.00897 0.00983 0.00086 -3.02926 D13 -3.03286 0.00000 -0.01108 0.00999 -0.00109 -3.03395 D14 0.10351 0.00007 -0.00923 0.00790 -0.00133 0.10218 D15 -3.12679 -0.00038 -0.00537 -0.00358 -0.00895 -3.13574 D16 -0.00721 0.00027 0.00413 0.00209 0.00622 -0.00099 D17 0.02352 -0.00027 -0.00509 -0.00146 -0.00655 0.01697 D18 -3.14008 0.00038 0.00441 0.00421 0.00862 -3.13147 D19 0.79459 0.00000 0.00659 -0.00655 0.00004 0.79463 D20 3.04583 0.00019 0.00663 -0.00446 0.00217 3.04800 D21 -1.14689 0.00009 0.00641 -0.00664 -0.00023 -1.14712 D22 -2.35477 -0.00010 0.00635 -0.00844 -0.00209 -2.35686 D23 -0.10353 0.00010 0.00639 -0.00634 0.00004 -0.10348 D24 1.98694 0.00000 0.00617 -0.00852 -0.00236 1.98458 D25 3.13814 0.00030 0.00448 0.00091 0.00540 -3.13965 D26 0.00724 -0.00022 -0.00412 -0.00115 -0.00527 0.00197 D27 0.00228 0.00022 0.00245 0.00321 0.00566 0.00794 D28 -3.12862 -0.00029 -0.00615 0.00114 -0.00501 -3.13363 D29 -0.94347 -0.00011 0.00593 -0.00528 0.00065 -0.94282 D30 3.07239 -0.00007 0.00540 -0.00443 0.00097 3.07336 D31 1.09699 -0.00001 0.00623 -0.00543 0.00080 1.09779 D32 2.19310 -0.00004 0.00770 -0.00729 0.00041 2.19352 D33 -0.07423 -0.00001 0.00717 -0.00644 0.00074 -0.07349 D34 -2.04962 0.00006 0.00801 -0.00745 0.00056 -2.04905 D35 0.90993 0.00010 0.00217 0.00014 0.00232 0.91224 D36 -3.11091 0.00011 0.00277 -0.00067 0.00210 -3.10881 D37 -1.09446 0.00002 0.00265 -0.00203 0.00061 -1.09384 D38 -2.25865 0.00004 0.00029 0.00073 0.00102 -2.25763 D39 0.00369 0.00006 0.00090 -0.00009 0.00080 0.00450 D40 2.02015 -0.00004 0.00077 -0.00145 -0.00068 2.01947 D41 -1.12017 0.00005 0.00123 0.00449 0.00571 -1.11447 D42 0.91271 0.00026 0.00182 0.00476 0.00658 0.91928 D43 3.05622 0.00011 0.00173 0.00373 0.00545 3.06168 D44 -1.01677 0.00002 0.00118 0.00356 0.00475 -1.01202 D45 0.99538 -0.00014 0.00014 0.00279 0.00293 0.99831 D46 1.01141 -0.00002 0.00048 0.00442 0.00491 1.01633 D47 3.02357 -0.00018 -0.00056 0.00365 0.00309 3.02665 D48 3.13697 0.00004 0.00108 0.00294 0.00403 3.14100 D49 -1.13406 -0.00011 0.00003 0.00217 0.00220 -1.13186 D50 0.08241 -0.00021 -0.00282 -0.00499 -0.00782 0.07459 D51 -1.85055 -0.00027 -0.00256 -0.00556 -0.00811 -1.85867 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.014521 0.001800 NO RMS Displacement 0.003020 0.001200 NO Predicted change in Energy=-1.709750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.254468 -1.328051 0.454244 2 6 0 -3.108031 -0.111142 0.628532 3 6 0 -3.887954 1.144983 0.485874 4 6 0 -5.959285 -0.187111 0.393539 5 1 0 -1.261209 -1.163247 0.445501 6 1 0 -5.583431 -2.286978 0.071070 7 6 0 -1.809994 -0.239421 0.340005 8 6 0 -3.445990 2.276399 -0.062793 9 1 0 -6.937719 -0.073562 -0.049306 10 1 0 -4.046340 3.171888 -0.146255 11 1 0 -2.451296 2.394921 -0.470439 12 1 0 -1.199516 0.571826 -0.030251 13 6 0 -5.305374 1.004151 1.045685 14 1 0 -5.902577 1.936370 1.023118 15 6 0 -3.937865 -1.251839 1.155728 16 1 0 -3.398183 -2.215951 1.179262 17 8 0 -5.150366 0.741293 2.461107 18 16 0 -4.373623 -0.700469 2.899432 19 8 0 -5.311759 -1.685026 3.421977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473547 0.000000 3 C 2.825643 1.485422 0.000000 4 C 1.342459 2.861929 2.464429 0.000000 5 H 3.996668 2.133349 3.497048 4.798693 0.000000 6 H 1.083781 3.342549 3.850333 2.157474 4.481582 7 C 3.614218 1.335890 2.501154 4.149966 1.079699 8 C 4.065708 2.508485 1.332843 3.548771 4.106433 9 H 2.158851 3.889394 3.327512 1.079972 5.801294 10 H 4.697832 3.501286 2.129089 3.903026 5.186572 11 H 4.751140 2.814140 2.130931 4.440645 3.862099 12 H 4.504099 2.131401 2.796890 4.838490 1.800174 13 C 2.406565 2.499241 1.530457 1.507315 4.627429 14 H 3.376404 3.486759 2.230164 2.215571 5.611021 15 C 1.493764 1.505905 2.489166 2.408467 2.770696 16 H 2.181700 2.194930 3.466488 3.360476 2.492639 17 O 2.884531 2.873345 2.378696 2.406475 4.776555 18 S 2.673704 2.665712 3.076822 3.009545 3.990371 19 O 2.989674 3.890613 4.319360 3.440127 5.053575 6 7 8 9 10 6 H 0.000000 7 C 4.301586 0.000000 8 C 5.040931 3.027883 0.000000 9 H 2.597653 5.145157 4.208881 0.000000 10 H 5.675306 4.107885 1.081336 4.347691 0.000000 11 H 5.658947 2.829813 1.081498 5.137971 1.803591 12 H 5.234667 1.080692 2.820154 5.774415 3.857225 13 C 3.443649 3.776524 2.510906 2.241656 2.775783 14 H 4.341074 4.685077 2.707331 2.502287 2.517847 15 C 2.226182 2.493638 3.764996 3.440867 4.612622 16 H 2.451213 2.670837 4.661137 4.315962 5.586226 17 O 3.882042 4.076636 3.410501 3.187600 3.731622 18 S 3.461254 3.651770 4.300817 3.957608 4.937457 19 O 3.415367 4.883716 5.596213 4.158169 6.158180 11 12 13 14 15 11 H 0.000000 12 H 2.254860 0.000000 13 C 3.518328 4.266452 0.000000 14 H 3.788446 5.009026 1.107336 0.000000 15 C 4.260652 3.497264 2.640393 3.747313 0.000000 16 H 4.987810 3.750835 3.744900 4.851612 1.105135 17 O 4.314328 4.673842 1.447944 2.015401 2.673340 18 S 4.963145 4.502970 2.685194 3.579270 1.880000 19 O 6.322904 5.824243 3.588660 4.383845 2.685353 16 17 18 19 16 H 0.000000 17 O 3.668592 0.000000 18 S 2.491417 1.695328 0.000000 19 O 2.995568 2.614640 1.456882 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543060 0.115003 1.714451 2 6 0 -1.072120 -0.939969 0.166335 3 6 0 -1.526533 0.430329 -0.183339 4 6 0 0.174002 1.351465 1.344109 5 1 0 -1.458866 -3.034650 0.284302 6 1 0 1.005480 -0.142197 2.660283 7 6 0 -1.805257 -2.046979 0.019220 8 6 0 -2.757362 0.766551 -0.568678 9 1 0 0.281579 2.246123 1.939385 10 1 0 -3.048190 1.778081 -0.816698 11 1 0 -3.568393 0.057737 -0.665886 12 1 0 -2.812228 -2.046278 -0.373086 13 6 0 -0.401063 1.458194 -0.045102 14 1 0 -0.674642 2.483725 -0.360752 15 6 0 0.334529 -0.964671 0.703437 16 1 0 0.654691 -1.961946 1.055944 17 8 0 0.611176 1.072184 -1.005785 18 16 0 1.370088 -0.425353 -0.770047 19 8 0 2.734277 -0.271494 -0.282381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6667355 0.9793779 0.8637679 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2467966664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001014 -0.000035 -0.000238 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340801822122E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198701 -0.000901275 -0.000040805 2 6 0.000227447 0.000543487 -0.000069108 3 6 -0.000273462 -0.000024841 0.000115188 4 6 -0.000540727 0.000658385 -0.000106930 5 1 0.000002930 -0.000050337 -0.000012226 6 1 0.000021425 -0.000086114 -0.000032195 7 6 0.000031178 -0.000017708 0.000108146 8 6 -0.000026800 -0.000035194 -0.000088120 9 1 -0.000039222 0.000097800 0.000010446 10 1 -0.000009670 0.000051689 0.000016193 11 1 0.000042669 0.000014703 -0.000006627 12 1 0.000024606 0.000021658 -0.000027004 13 6 0.000555264 -0.000051003 0.000437292 14 1 -0.000123440 0.000201773 0.000044964 15 6 0.000214029 -0.000734220 -0.000322407 16 1 -0.000117083 0.000082760 0.000148365 17 8 -0.000469354 0.000222356 -0.000412306 18 16 0.000086178 -0.000469602 0.000357829 19 8 0.000195330 0.000475683 -0.000120695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901275 RMS 0.000279409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956282 RMS 0.000152063 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.05D-05 DEPred=-1.71D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 2.0182D+00 8.4025D-02 Trust test= 1.20D+00 RLast= 2.80D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 1 -1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00235 0.00690 0.00812 0.01052 0.01075 Eigenvalues --- 0.01408 0.01667 0.01795 0.01832 0.01856 Eigenvalues --- 0.03639 0.04369 0.04686 0.05216 0.06637 Eigenvalues --- 0.06918 0.07729 0.09808 0.10921 0.11472 Eigenvalues --- 0.13071 0.15617 0.15964 0.15976 0.15998 Eigenvalues --- 0.16000 0.16078 0.17364 0.17957 0.18767 Eigenvalues --- 0.20476 0.21602 0.22343 0.24737 0.25275 Eigenvalues --- 0.29306 0.33510 0.33590 0.33647 0.33763 Eigenvalues --- 0.34272 0.34788 0.37859 0.38604 0.39886 Eigenvalues --- 0.45803 0.49221 0.52628 0.65606 0.68524 Eigenvalues --- 0.86763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-4.39481435D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74012 -0.52025 -0.35880 0.13893 Iteration 1 RMS(Cart)= 0.00390210 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53688 0.00096 0.00110 0.00052 0.00162 2.53849 R2 2.04805 0.00008 0.00009 -0.00002 0.00007 2.04812 R3 2.82281 0.00022 0.00051 -0.00088 -0.00037 2.82244 R4 2.80704 0.00015 0.00009 -0.00001 0.00008 2.80712 R5 2.52447 0.00005 -0.00007 0.00030 0.00023 2.52470 R6 2.84575 0.00049 0.00149 0.00029 0.00178 2.84752 R7 2.51871 0.00006 -0.00006 0.00019 0.00013 2.51884 R8 2.89215 -0.00010 0.00058 -0.00217 -0.00160 2.89055 R9 2.04085 0.00004 -0.00005 0.00002 -0.00003 2.04082 R10 2.84841 0.00019 0.00010 0.00097 0.00106 2.84947 R11 2.04033 0.00004 0.00013 0.00010 0.00023 2.04057 R12 2.04221 0.00004 -0.00002 0.00012 0.00009 2.04230 R13 2.04343 0.00005 0.00011 0.00008 0.00019 2.04362 R14 2.04373 0.00004 -0.00006 0.00013 0.00007 2.04380 R15 2.09256 0.00024 0.00038 0.00064 0.00102 2.09358 R16 2.73622 -0.00037 -0.00090 -0.00133 -0.00222 2.73400 R17 2.08840 -0.00013 -0.00036 -0.00048 -0.00084 2.08756 R18 3.55268 0.00023 0.00092 0.00057 0.00148 3.55417 R19 3.20371 0.00031 0.00100 0.00088 0.00189 3.20559 R20 2.75311 -0.00049 -0.00047 -0.00047 -0.00093 2.75218 A1 2.18540 0.00014 0.00023 0.00035 0.00056 2.18596 A2 2.02709 -0.00020 -0.00001 -0.00019 -0.00022 2.02687 A3 2.06998 0.00006 -0.00022 -0.00001 -0.00024 2.06974 A4 2.17807 0.00010 0.00011 0.00052 0.00064 2.17872 A5 1.96583 0.00000 -0.00018 0.00026 0.00009 1.96592 A6 2.13923 -0.00010 0.00003 -0.00081 -0.00077 2.13847 A7 2.19354 -0.00007 -0.00011 -0.00006 -0.00017 2.19337 A8 1.95339 0.00012 -0.00003 0.00016 0.00014 1.95353 A9 2.13624 -0.00005 0.00013 -0.00012 0.00002 2.13626 A10 2.19390 0.00010 0.00049 0.00006 0.00055 2.19445 A11 2.00904 0.00001 -0.00014 0.00015 0.00001 2.00905 A12 2.07985 -0.00010 -0.00034 -0.00027 -0.00061 2.07924 A13 2.15908 -0.00003 -0.00004 -0.00020 -0.00026 2.15881 A14 2.15412 0.00002 0.00009 0.00012 0.00019 2.15431 A15 1.96997 0.00001 0.00003 0.00004 0.00005 1.97002 A16 2.15394 0.00001 0.00008 -0.00004 0.00003 2.15398 A17 2.15696 0.00000 -0.00001 0.00006 0.00004 2.15700 A18 1.97228 -0.00001 -0.00004 -0.00003 -0.00008 1.97220 A19 1.89257 0.00007 -0.00003 -0.00073 -0.00075 1.89183 A20 1.99826 0.00001 -0.00005 -0.00049 -0.00055 1.99771 A21 1.84951 -0.00003 0.00171 0.00103 0.00274 1.85225 A22 2.00706 -0.00006 -0.00030 0.00021 -0.00010 2.00696 A23 1.90277 0.00005 -0.00088 0.00033 -0.00056 1.90221 A24 1.80337 -0.00003 -0.00033 -0.00017 -0.00049 1.80288 A25 1.93900 0.00006 0.00103 0.00060 0.00163 1.94064 A26 1.97786 -0.00005 0.00004 0.00037 0.00041 1.97827 A27 1.81958 0.00004 0.00105 0.00007 0.00112 1.82071 A28 1.98141 0.00015 0.00075 0.00067 0.00142 1.98283 A29 1.80316 -0.00027 -0.00291 -0.00151 -0.00443 1.79873 A30 1.92762 0.00004 -0.00024 -0.00046 -0.00069 1.92692 A31 2.04449 0.00008 0.00003 -0.00030 -0.00028 2.04421 A32 1.68687 0.00005 0.00012 0.00026 0.00037 1.68723 A33 1.85847 0.00011 0.00059 0.00117 0.00175 1.86023 A34 1.95242 -0.00014 -0.00107 -0.00170 -0.00276 1.94966 D1 -0.00883 -0.00001 -0.00058 0.00270 0.00212 -0.00671 D2 3.10235 -0.00002 0.00004 0.00020 0.00023 3.10258 D3 -3.10894 0.00000 0.00020 -0.00128 -0.00108 -3.11002 D4 0.00224 -0.00002 0.00081 -0.00378 -0.00297 -0.00073 D5 -0.88732 0.00014 0.00083 0.00334 0.00416 -0.88315 D6 3.14061 -0.00008 -0.00114 0.00157 0.00042 3.14103 D7 1.04391 -0.00012 -0.00156 0.00188 0.00032 1.04423 D8 2.29288 0.00014 0.00154 -0.00037 0.00117 2.29405 D9 0.03761 -0.00008 -0.00043 -0.00214 -0.00257 0.03504 D10 -2.05908 -0.00012 -0.00084 -0.00183 -0.00268 -2.06176 D11 0.11779 0.00006 0.00572 0.00417 0.00989 0.12768 D12 -3.02926 0.00010 0.00481 0.00256 0.00737 -3.02189 D13 -3.03395 0.00005 0.00509 0.00182 0.00692 -3.02704 D14 0.10218 0.00008 0.00419 0.00021 0.00440 0.10657 D15 -3.13574 0.00001 -0.00225 0.00314 0.00089 -3.13485 D16 -0.00099 -0.00002 0.00175 -0.00417 -0.00243 -0.00342 D17 0.01697 0.00003 -0.00156 0.00570 0.00414 0.02111 D18 -3.13147 0.00000 0.00243 -0.00161 0.00082 -3.13064 D19 0.79463 -0.00001 -0.00356 -0.00060 -0.00416 0.79047 D20 3.04800 0.00009 -0.00196 0.00101 -0.00095 3.04705 D21 -1.14712 0.00005 -0.00371 -0.00016 -0.00386 -1.15098 D22 -2.35686 -0.00003 -0.00417 -0.00288 -0.00705 -2.36391 D23 -0.10348 0.00008 -0.00258 -0.00127 -0.00384 -0.10732 D24 1.98458 0.00003 -0.00432 -0.00244 -0.00675 1.97783 D25 -3.13965 0.00004 0.00064 0.00006 0.00071 -3.13894 D26 0.00197 0.00001 -0.00048 -0.00159 -0.00207 -0.00010 D27 0.00794 0.00000 0.00164 0.00184 0.00348 0.01141 D28 -3.13363 -0.00003 0.00052 0.00018 0.00070 -3.13293 D29 -0.94282 -0.00007 -0.00270 -0.00038 -0.00308 -0.94590 D30 3.07336 -0.00005 -0.00222 0.00037 -0.00185 3.07150 D31 1.09779 0.00001 -0.00286 0.00019 -0.00267 1.09512 D32 2.19352 -0.00004 -0.00358 -0.00193 -0.00551 2.18801 D33 -0.07349 -0.00002 -0.00310 -0.00118 -0.00428 -0.07777 D34 -2.04905 0.00004 -0.00373 -0.00136 -0.00510 -2.05415 D35 0.91224 0.00001 -0.00023 0.00280 0.00258 0.91482 D36 -3.10881 0.00002 -0.00058 0.00166 0.00108 -3.10773 D37 -1.09384 -0.00002 -0.00177 0.00179 0.00003 -1.09381 D38 -2.25763 0.00000 0.00036 0.00048 0.00084 -2.25679 D39 0.00450 0.00001 0.00001 -0.00066 -0.00065 0.00385 D40 2.01947 -0.00003 -0.00118 -0.00053 -0.00170 2.01776 D41 -1.11447 0.00004 0.00367 0.00203 0.00570 -1.10877 D42 0.91928 0.00012 0.00410 0.00190 0.00600 0.92528 D43 3.06168 0.00006 0.00312 0.00221 0.00533 3.06701 D44 -1.01202 0.00000 0.00305 0.00126 0.00431 -1.00771 D45 0.99831 -0.00010 0.00210 -0.00015 0.00195 1.00026 D46 1.01633 -0.00003 0.00343 0.00135 0.00478 1.02110 D47 3.02665 -0.00013 0.00249 -0.00007 0.00242 3.02907 D48 3.14100 0.00002 0.00249 0.00102 0.00352 -3.13867 D49 -1.13186 -0.00009 0.00155 -0.00039 0.00116 -1.13070 D50 0.07459 -0.00010 -0.00430 -0.00296 -0.00726 0.06734 D51 -1.85867 -0.00020 -0.00471 -0.00391 -0.00862 -1.86728 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.017380 0.001800 NO RMS Displacement 0.003904 0.001200 NO Predicted change in Energy=-6.115002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.256661 -1.328280 0.452718 2 6 0 -3.108151 -0.111130 0.628204 3 6 0 -3.888486 1.144815 0.485802 4 6 0 -5.959960 -0.185354 0.392864 5 1 0 -1.260401 -1.162658 0.450506 6 1 0 -5.586314 -2.286403 0.068027 7 6 0 -1.808535 -0.238218 0.345749 8 6 0 -3.448143 2.275063 -0.066737 9 1 0 -6.938517 -0.069371 -0.049039 10 1 0 -4.048384 3.170823 -0.149391 11 1 0 -2.454205 2.393128 -0.476445 12 1 0 -1.196738 0.573669 -0.021054 13 6 0 -5.304357 1.004415 1.047330 14 1 0 -5.900809 1.937792 1.026355 15 6 0 -3.938957 -1.253961 1.151919 16 1 0 -3.400488 -2.218258 1.174764 17 8 0 -5.151397 0.738953 2.461285 18 16 0 -4.369147 -0.701631 2.897547 19 8 0 -5.305334 -1.684358 3.425627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475549 0.000000 3 C 2.826517 1.485463 0.000000 4 C 1.343313 2.862465 2.463532 0.000000 5 H 3.999690 2.133417 3.497500 4.800447 0.000000 6 H 1.083816 3.344682 3.851028 2.158596 4.485823 7 C 3.617906 1.336014 2.501718 4.152028 1.079821 8 C 4.065052 2.508476 1.332915 3.545999 4.107515 9 H 2.159920 3.890001 3.326108 1.079956 5.803949 10 H 4.697276 3.501415 2.129260 3.900268 5.187657 11 H 4.750366 2.814108 2.131048 4.437858 3.863679 12 H 4.508308 2.131663 2.797967 4.841046 1.800348 13 C 2.407759 2.498685 1.529613 1.507876 4.626660 14 H 3.378048 3.486480 2.229451 2.216429 5.610505 15 C 1.493569 1.506844 2.490058 2.408846 2.770375 16 H 2.181464 2.196401 3.467430 3.360797 2.493755 17 O 2.884246 2.873618 2.379538 2.405511 4.774850 18 S 2.675362 2.662465 3.075209 3.011755 3.983071 19 O 2.994553 3.889503 4.319057 3.445751 5.048267 6 7 8 9 10 6 H 0.000000 7 C 4.306251 0.000000 8 C 5.039535 3.029033 0.000000 9 H 2.599498 5.147920 4.204687 0.000000 10 H 5.673960 4.108972 1.081438 4.343017 0.000000 11 H 5.657258 2.831408 1.081533 5.133773 1.803658 12 H 5.239879 1.080741 2.822349 5.777743 3.859219 13 C 3.444999 3.775861 2.510223 2.241767 2.775416 14 H 4.342939 4.684543 2.706320 2.502402 2.516788 15 C 2.225880 2.494061 3.765639 3.441354 4.613470 16 H 2.450988 2.672478 4.661923 4.316603 5.587070 17 O 3.881960 4.074933 3.413444 3.185736 3.734470 18 S 3.463983 3.644607 4.300690 3.960276 4.937877 19 O 3.422701 4.878993 5.596676 4.165187 6.159016 11 12 13 14 15 11 H 0.000000 12 H 2.258105 0.000000 13 C 3.517638 4.266090 0.000000 14 H 3.787455 5.008611 1.107875 0.000000 15 C 4.261141 3.497980 2.641121 3.748589 0.000000 16 H 4.988669 3.752513 3.745207 4.852461 1.104689 17 O 4.317568 4.672114 1.446768 2.014413 2.675099 18 S 4.962697 4.495420 2.684868 3.579651 1.880784 19 O 6.323053 5.818837 3.589680 4.385325 2.687373 16 17 18 19 16 H 0.000000 17 O 3.669593 0.000000 18 S 2.491273 1.696326 0.000000 19 O 2.996643 2.612679 1.456389 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542381 0.126191 1.716214 2 6 0 -1.070063 -0.940383 0.169997 3 6 0 -1.526662 0.427674 -0.185724 4 6 0 0.169643 1.360126 1.338112 5 1 0 -1.449776 -3.036185 0.292060 6 1 0 1.003661 -0.124865 2.664291 7 6 0 -1.798250 -2.050614 0.021454 8 6 0 -2.759075 0.760639 -0.569068 9 1 0 0.274283 2.258961 1.927562 10 1 0 -3.051545 1.770496 -0.822359 11 1 0 -3.569310 0.050243 -0.661643 12 1 0 -2.803720 -2.054663 -0.374798 13 6 0 -0.403263 1.457313 -0.053299 14 1 0 -0.678779 2.480843 -0.375578 15 6 0 0.335742 -0.960023 0.712129 16 1 0 0.658007 -1.954180 1.070090 17 8 0 0.611837 1.069606 -1.008491 18 16 0 1.369073 -0.428979 -0.766915 19 8 0 2.734326 -0.271171 -0.284993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650231 0.9799442 0.8638979 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2254911877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002214 0.000111 -0.000737 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340867391553E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097301 0.000210785 -0.000275398 2 6 0.000187328 0.000059795 0.000059440 3 6 0.000178621 -0.000075214 -0.000140430 4 6 -0.000045595 -0.000138183 0.000151787 5 1 -0.000002414 0.000026166 0.000055611 6 1 -0.000053353 0.000008435 0.000036204 7 6 -0.000215615 -0.000063373 -0.000114400 8 6 0.000076879 0.000013258 0.000123570 9 1 0.000027083 0.000019803 0.000005301 10 1 -0.000010472 -0.000018523 -0.000042173 11 1 0.000002400 -0.000014838 -0.000052094 12 1 0.000001621 0.000016689 0.000050260 13 6 -0.000150441 -0.000129244 0.000021414 14 1 -0.000085572 0.000023486 0.000005140 15 6 0.000237881 0.000008728 -0.000035802 16 1 0.000014580 0.000015734 0.000041298 17 8 -0.000137077 0.000106455 0.000045386 18 16 0.000064748 -0.000222594 0.000088650 19 8 0.000006700 0.000152635 -0.000023764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275398 RMS 0.000102686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269979 RMS 0.000056936 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -6.56D-06 DEPred=-6.12D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 2.0182D+00 9.0903D-02 Trust test= 1.07D+00 RLast= 3.03D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 1 -1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00226 0.00724 0.00813 0.01047 0.01080 Eigenvalues --- 0.01376 0.01680 0.01794 0.01856 0.01996 Eigenvalues --- 0.03583 0.04108 0.04613 0.05039 0.06624 Eigenvalues --- 0.06903 0.07549 0.09795 0.10733 0.11265 Eigenvalues --- 0.12936 0.15626 0.15961 0.15975 0.15998 Eigenvalues --- 0.16001 0.16054 0.17352 0.17956 0.19341 Eigenvalues --- 0.20775 0.21629 0.22965 0.24879 0.25369 Eigenvalues --- 0.28660 0.33469 0.33647 0.33710 0.33781 Eigenvalues --- 0.34435 0.34863 0.37841 0.38615 0.40486 Eigenvalues --- 0.46152 0.49217 0.52636 0.64170 0.69695 Eigenvalues --- 0.85945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.37906698D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68577 0.74403 -0.27279 -0.26005 0.10303 Iteration 1 RMS(Cart)= 0.00164457 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53849 -0.00014 0.00022 -0.00041 -0.00020 2.53830 R2 2.04812 0.00000 0.00004 -0.00003 0.00001 2.04813 R3 2.82244 0.00020 0.00046 0.00009 0.00054 2.82298 R4 2.80712 -0.00007 0.00004 -0.00016 -0.00012 2.80700 R5 2.52470 -0.00021 -0.00017 -0.00009 -0.00026 2.52444 R6 2.84752 -0.00007 0.00031 -0.00043 -0.00013 2.84740 R7 2.51884 -0.00001 -0.00009 0.00015 0.00006 2.51890 R8 2.89055 0.00027 0.00093 -0.00025 0.00068 2.89123 R9 2.04082 -0.00002 -0.00002 -0.00005 -0.00007 2.04075 R10 2.84947 -0.00006 -0.00029 0.00021 -0.00008 2.84939 R11 2.04057 -0.00002 0.00000 0.00000 0.00000 2.04057 R12 2.04230 0.00000 -0.00005 -0.00002 -0.00007 2.04224 R13 2.04362 -0.00001 0.00000 0.00002 0.00002 2.04364 R14 2.04380 0.00002 -0.00006 0.00002 -0.00004 2.04376 R15 2.09358 0.00007 -0.00010 0.00025 0.00015 2.09373 R16 2.73400 0.00003 0.00013 -0.00034 -0.00021 2.73379 R17 2.08756 -0.00001 0.00005 -0.00013 -0.00008 2.08748 R18 3.55417 0.00007 0.00009 0.00046 0.00056 3.55473 R19 3.20559 0.00010 0.00002 0.00073 0.00075 3.20634 R20 2.75218 -0.00012 0.00001 -0.00022 -0.00021 2.75197 A1 2.18596 -0.00006 -0.00004 -0.00017 -0.00022 2.18574 A2 2.02687 0.00003 0.00007 0.00004 0.00010 2.02697 A3 2.06974 0.00002 -0.00008 0.00011 0.00003 2.06976 A4 2.17872 0.00003 -0.00015 0.00013 -0.00001 2.17871 A5 1.96592 0.00000 -0.00015 0.00002 -0.00013 1.96580 A6 2.13847 -0.00003 0.00028 -0.00015 0.00015 2.13861 A7 2.19337 -0.00009 -0.00002 -0.00024 -0.00025 2.19312 A8 1.95353 0.00000 -0.00007 0.00014 0.00007 1.95360 A9 2.13626 0.00008 0.00008 0.00010 0.00018 2.13644 A10 2.19445 0.00002 0.00014 0.00004 0.00018 2.19463 A11 2.00905 0.00001 -0.00010 0.00011 0.00001 2.00906 A12 2.07924 -0.00003 -0.00001 -0.00014 -0.00015 2.07910 A13 2.15881 0.00000 0.00006 -0.00005 0.00000 2.15881 A14 2.15431 -0.00001 -0.00002 0.00001 -0.00002 2.15429 A15 1.97002 0.00001 0.00001 0.00005 0.00005 1.97007 A16 2.15398 0.00000 0.00004 0.00002 0.00005 2.15403 A17 2.15700 0.00000 -0.00002 0.00001 -0.00002 2.15698 A18 1.97220 0.00000 0.00001 -0.00003 -0.00003 1.97217 A19 1.89183 -0.00003 0.00020 -0.00018 0.00003 1.89186 A20 1.99771 0.00007 0.00016 -0.00004 0.00012 1.99782 A21 1.85225 -0.00001 0.00019 0.00017 0.00036 1.85262 A22 2.00696 -0.00004 -0.00016 -0.00014 -0.00031 2.00665 A23 1.90221 0.00005 -0.00039 0.00028 -0.00012 1.90209 A24 1.80288 -0.00003 -0.00002 -0.00003 -0.00005 1.80284 A25 1.94064 -0.00002 0.00013 -0.00008 0.00005 1.94069 A26 1.97827 0.00004 -0.00014 0.00031 0.00016 1.97843 A27 1.82071 -0.00003 0.00030 -0.00002 0.00028 1.82098 A28 1.98283 -0.00001 0.00001 0.00034 0.00034 1.98318 A29 1.79873 0.00004 -0.00043 -0.00023 -0.00066 1.79807 A30 1.92692 -0.00002 0.00014 -0.00042 -0.00028 1.92664 A31 2.04421 -0.00005 0.00011 -0.00059 -0.00048 2.04373 A32 1.68723 0.00000 -0.00005 0.00025 0.00019 1.68742 A33 1.86023 0.00009 -0.00019 0.00078 0.00059 1.86082 A34 1.94966 -0.00010 0.00027 -0.00121 -0.00094 1.94872 D1 -0.00671 -0.00006 -0.00129 -0.00046 -0.00175 -0.00846 D2 3.10258 -0.00002 -0.00010 0.00003 -0.00007 3.10250 D3 -3.11002 0.00000 0.00070 0.00035 0.00105 -3.10897 D4 -0.00073 0.00003 0.00190 0.00083 0.00273 0.00200 D5 -0.88315 -0.00006 -0.00106 -0.00047 -0.00153 -0.88468 D6 3.14103 -0.00006 -0.00106 -0.00113 -0.00219 3.13884 D7 1.04423 -0.00004 -0.00134 -0.00078 -0.00212 1.04210 D8 2.29405 0.00000 0.00080 0.00028 0.00108 2.29513 D9 0.03504 0.00000 0.00080 -0.00038 0.00042 0.03546 D10 -2.06176 0.00002 0.00051 -0.00003 0.00049 -2.06127 D11 0.12768 -0.00001 0.00066 0.00099 0.00165 0.12933 D12 -3.02189 -0.00001 0.00087 0.00094 0.00181 -3.02008 D13 -3.02704 0.00001 0.00143 0.00070 0.00213 -3.02491 D14 0.10657 0.00001 0.00164 0.00065 0.00229 0.10887 D15 -3.13485 -0.00004 -0.00095 -0.00048 -0.00143 -3.13628 D16 -0.00342 0.00006 0.00140 0.00059 0.00199 -0.00143 D17 0.02111 -0.00006 -0.00179 -0.00017 -0.00196 0.01916 D18 -3.13064 0.00003 0.00056 0.00090 0.00147 -3.12918 D19 0.79047 -0.00005 -0.00116 -0.00037 -0.00153 0.78894 D20 3.04705 -0.00001 -0.00124 0.00028 -0.00096 3.04609 D21 -1.15098 -0.00002 -0.00134 -0.00020 -0.00153 -1.15252 D22 -2.36391 -0.00002 -0.00042 -0.00065 -0.00106 -2.36497 D23 -0.10732 0.00001 -0.00050 0.00000 -0.00049 -0.10781 D24 1.97783 0.00000 -0.00060 -0.00047 -0.00107 1.97676 D25 -3.13894 -0.00004 -0.00031 -0.00036 -0.00067 -3.13962 D26 -0.00010 0.00004 0.00087 0.00042 0.00129 0.00119 D27 0.01141 -0.00004 -0.00054 -0.00031 -0.00085 0.01056 D28 -3.13293 0.00004 0.00064 0.00047 0.00111 -3.13182 D29 -0.94590 -0.00002 -0.00095 -0.00022 -0.00117 -0.94707 D30 3.07150 0.00000 -0.00104 0.00016 -0.00087 3.07063 D31 1.09512 0.00001 -0.00121 0.00011 -0.00110 1.09402 D32 2.18801 -0.00002 -0.00075 -0.00027 -0.00102 2.18700 D33 -0.07777 0.00000 -0.00084 0.00012 -0.00072 -0.07849 D34 -2.05415 0.00001 -0.00101 0.00006 -0.00095 -2.05510 D35 0.91482 -0.00006 -0.00124 -0.00065 -0.00188 0.91294 D36 -3.10773 -0.00002 -0.00097 -0.00097 -0.00194 -3.10967 D37 -1.09381 -0.00006 -0.00136 -0.00091 -0.00227 -1.09608 D38 -2.25679 -0.00003 -0.00012 -0.00020 -0.00032 -2.25711 D39 0.00385 0.00001 0.00014 -0.00052 -0.00038 0.00347 D40 2.01776 -0.00002 -0.00025 -0.00045 -0.00070 2.01706 D41 -1.10877 0.00003 0.00029 -0.00029 0.00000 -1.10877 D42 0.92528 0.00001 0.00043 -0.00027 0.00017 0.92545 D43 3.06701 -0.00003 0.00004 -0.00031 -0.00028 3.06673 D44 -1.00771 0.00005 0.00038 -0.00007 0.00031 -1.00739 D45 1.00026 -0.00003 0.00060 -0.00107 -0.00047 0.99979 D46 1.02110 0.00003 0.00047 -0.00026 0.00021 1.02132 D47 3.02907 -0.00005 0.00070 -0.00126 -0.00057 3.02850 D48 -3.13867 0.00003 0.00030 -0.00020 0.00010 -3.13857 D49 -1.13070 -0.00006 0.00052 -0.00120 -0.00068 -1.13138 D50 0.06734 0.00003 -0.00005 0.00042 0.00036 0.06770 D51 -1.86728 -0.00004 0.00011 -0.00023 -0.00012 -1.86741 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006591 0.001800 NO RMS Displacement 0.001645 0.001200 NO Predicted change in Energy=-1.519248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.256806 -1.327548 0.451189 2 6 0 -3.107772 -0.111111 0.628376 3 6 0 -3.888411 1.144518 0.485519 4 6 0 -5.960728 -0.184983 0.394175 5 1 0 -1.259337 -1.161612 0.453242 6 1 0 -5.587137 -2.285346 0.066256 7 6 0 -1.808021 -0.237671 0.346954 8 6 0 -3.448322 2.274323 -0.068204 9 1 0 -6.939716 -0.068501 -0.046547 10 1 0 -4.048749 3.169880 -0.151853 11 1 0 -2.454999 2.391638 -0.479556 12 1 0 -1.195865 0.574924 -0.017566 13 6 0 -5.304192 1.004391 1.048322 14 1 0 -5.900614 1.937889 1.027835 15 6 0 -3.938858 -1.254307 1.150657 16 1 0 -3.400777 -2.218783 1.173068 17 8 0 -5.150673 0.738648 2.462052 18 16 0 -4.368452 -0.702813 2.897015 19 8 0 -5.305556 -1.684500 3.425097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475775 0.000000 3 C 2.825738 1.485399 0.000000 4 C 1.343209 2.863505 2.463821 0.000000 5 H 4.000912 2.133292 3.497328 4.802121 0.000000 6 H 1.083822 3.345225 3.850379 2.158385 4.488027 7 C 3.618399 1.335877 2.501533 4.153309 1.079823 8 C 4.063725 2.508285 1.332946 3.546007 4.107214 9 H 2.159890 3.891160 3.326405 1.079917 5.806150 10 H 4.695734 3.501299 2.129329 3.899860 5.187367 11 H 4.748553 2.813783 2.131043 4.437625 3.863328 12 H 4.508921 2.131495 2.797737 4.842613 1.800347 13 C 2.407645 2.498992 1.529973 1.507832 4.626720 14 H 3.377882 3.486824 2.229912 2.216241 5.610572 15 C 1.493856 1.506777 2.489842 2.409082 2.770344 16 H 2.181801 2.196548 3.467320 3.361007 2.494298 17 O 2.885135 2.873657 2.380068 2.405286 4.773762 18 S 2.676104 2.661982 3.075448 3.011262 3.981095 19 O 2.995649 3.889403 4.318884 3.444457 5.047497 6 7 8 9 10 6 H 0.000000 7 C 4.307375 0.000000 8 C 5.038173 3.028705 0.000000 9 H 2.599345 5.149539 4.204655 0.000000 10 H 5.672187 4.108659 1.081450 4.342337 0.000000 11 H 5.655297 2.831071 1.081510 5.133465 1.803632 12 H 5.241321 1.080704 2.822070 5.779849 3.858856 13 C 3.444835 3.775956 2.510699 2.241601 2.775949 14 H 4.342651 4.684654 2.707070 2.501926 2.517711 15 C 2.226161 2.493983 3.765299 3.441596 4.613246 16 H 2.451456 2.672852 4.661654 4.316858 5.586857 17 O 3.882639 4.074330 3.414453 3.185158 3.735990 18 S 3.464506 3.643484 4.301453 3.959584 4.939185 19 O 3.423757 4.878629 5.596851 4.163440 6.159475 11 12 13 14 15 11 H 0.000000 12 H 2.258163 0.000000 13 C 3.518062 4.266017 0.000000 14 H 3.788190 5.008513 1.107952 0.000000 15 C 4.260557 3.497834 2.641274 3.748826 0.000000 16 H 4.988150 3.752872 3.745318 4.852649 1.104648 17 O 4.318807 4.670740 1.446659 2.014341 2.675842 18 S 4.963684 4.493629 2.684739 3.579757 1.881081 19 O 6.323518 5.817773 3.588760 4.384365 2.688124 16 17 18 19 16 H 0.000000 17 O 3.670153 0.000000 18 S 2.491296 1.696724 0.000000 19 O 2.997545 2.612104 1.456278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541127 0.128820 1.716667 2 6 0 -1.070140 -0.940227 0.170570 3 6 0 -1.526673 0.427589 -0.185892 4 6 0 0.170798 1.362463 1.335624 5 1 0 -1.449162 -3.036062 0.292039 6 1 0 1.002412 -0.120535 2.665197 7 6 0 -1.798068 -2.050468 0.022064 8 6 0 -2.759493 0.760261 -0.568294 9 1 0 0.276194 2.262434 1.923132 10 1 0 -3.052384 1.769987 -0.821672 11 1 0 -3.570116 0.050005 -0.658249 12 1 0 -2.802634 -2.054945 -0.376371 13 6 0 -0.402590 1.457300 -0.055702 14 1 0 -0.677842 2.480521 -0.379450 15 6 0 0.335087 -0.959241 0.714032 16 1 0 0.657332 -1.952799 1.073542 17 8 0 0.612203 1.067988 -1.010403 18 16 0 1.369059 -0.430758 -0.765858 19 8 0 2.734169 -0.271171 -0.284454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649482 0.9800259 0.8638422 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2205967266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000609 0.000026 0.000063 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340878806255E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013746 0.000036007 0.000054212 2 6 -0.000026674 0.000014912 -0.000017475 3 6 0.000022577 0.000022122 -0.000029162 4 6 0.000049023 -0.000015608 -0.000035938 5 1 -0.000012894 0.000002483 -0.000026510 6 1 -0.000001551 0.000010486 -0.000004295 7 6 0.000007764 -0.000041875 0.000086687 8 6 -0.000041416 -0.000058648 0.000035491 9 1 -0.000002993 0.000004334 0.000005009 10 1 0.000004379 -0.000016081 0.000001610 11 1 0.000028816 0.000000936 -0.000010425 12 1 0.000006587 0.000011184 -0.000035759 13 6 -0.000043709 -0.000042384 0.000010478 14 1 -0.000027633 0.000015845 -0.000002632 15 6 0.000045050 0.000051906 -0.000041719 16 1 0.000007474 0.000020953 0.000010458 17 8 -0.000025777 0.000014297 0.000034785 18 16 0.000048298 -0.000095300 -0.000023509 19 8 -0.000023576 0.000064430 -0.000011308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095300 RMS 0.000032903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076343 RMS 0.000020157 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.14D-06 DEPred=-1.52D-06 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 9.48D-03 DXNew= 2.0182D+00 2.8445D-02 Trust test= 7.51D-01 RLast= 9.48D-03 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 1 -1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00219 0.00735 0.00812 0.01055 0.01088 Eigenvalues --- 0.01503 0.01679 0.01795 0.01863 0.02658 Eigenvalues --- 0.03580 0.04284 0.04487 0.04890 0.06538 Eigenvalues --- 0.06891 0.07408 0.09823 0.10576 0.11257 Eigenvalues --- 0.12851 0.15625 0.15954 0.15975 0.15998 Eigenvalues --- 0.16002 0.16054 0.17367 0.17976 0.19370 Eigenvalues --- 0.20222 0.21857 0.23070 0.24836 0.25337 Eigenvalues --- 0.28689 0.33608 0.33651 0.33706 0.33918 Eigenvalues --- 0.34530 0.35222 0.37792 0.39119 0.41286 Eigenvalues --- 0.46051 0.49136 0.52631 0.64602 0.69558 Eigenvalues --- 0.85662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.65888357D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05985 0.00051 -0.14864 0.06306 0.02522 Iteration 1 RMS(Cart)= 0.00033150 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53830 -0.00004 0.00004 -0.00007 -0.00003 2.53827 R2 2.04813 -0.00001 0.00000 -0.00002 -0.00002 2.04810 R3 2.82298 -0.00001 0.00000 0.00002 0.00002 2.82300 R4 2.80700 -0.00002 -0.00001 -0.00005 -0.00006 2.80694 R5 2.52444 0.00000 -0.00001 0.00003 0.00001 2.52445 R6 2.84740 -0.00007 -0.00003 -0.00005 -0.00009 2.84731 R7 2.51890 -0.00008 0.00001 -0.00016 -0.00015 2.51875 R8 2.89123 0.00004 -0.00008 0.00029 0.00021 2.89144 R9 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 R10 2.84939 -0.00004 0.00004 -0.00018 -0.00014 2.84925 R11 2.04057 -0.00001 0.00000 -0.00002 -0.00002 2.04055 R12 2.04224 0.00002 0.00000 0.00005 0.00005 2.04229 R13 2.04364 -0.00002 0.00000 -0.00004 -0.00004 2.04361 R14 2.04376 0.00003 0.00001 0.00006 0.00007 2.04382 R15 2.09373 0.00003 0.00006 0.00008 0.00013 2.09386 R16 2.73379 0.00002 -0.00010 0.00005 -0.00005 2.73374 R17 2.08748 -0.00001 -0.00003 -0.00005 -0.00008 2.08740 R18 3.55473 -0.00002 0.00001 -0.00007 -0.00006 3.55467 R19 3.20634 0.00001 0.00010 0.00009 0.00019 3.20654 R20 2.75197 -0.00003 -0.00003 -0.00005 -0.00008 2.75189 A1 2.18574 -0.00002 0.00002 -0.00006 -0.00004 2.18570 A2 2.02697 0.00002 -0.00003 0.00007 0.00004 2.02701 A3 2.06976 0.00000 0.00001 0.00000 0.00001 2.06977 A4 2.17871 0.00005 0.00006 0.00018 0.00023 2.17894 A5 1.96580 -0.00001 0.00002 -0.00005 -0.00003 1.96577 A6 2.13861 -0.00004 -0.00007 -0.00013 -0.00020 2.13841 A7 2.19312 -0.00003 -0.00003 -0.00011 -0.00015 2.19297 A8 1.95360 0.00001 0.00004 0.00001 0.00006 1.95365 A9 2.13644 0.00002 -0.00001 0.00010 0.00009 2.13653 A10 2.19463 0.00001 0.00001 0.00005 0.00006 2.19469 A11 2.00906 0.00000 0.00003 -0.00001 0.00002 2.00908 A12 2.07910 0.00000 -0.00004 -0.00005 -0.00009 2.07900 A13 2.15881 0.00000 -0.00002 0.00000 -0.00002 2.15879 A14 2.15429 0.00000 0.00001 0.00000 0.00001 2.15430 A15 1.97007 0.00000 0.00001 -0.00001 0.00001 1.97007 A16 2.15403 0.00000 -0.00001 -0.00003 -0.00003 2.15400 A17 2.15698 0.00000 0.00000 0.00000 0.00001 2.15698 A18 1.97217 0.00001 0.00000 0.00003 0.00003 1.97220 A19 1.89186 -0.00003 0.00005 -0.00020 -0.00015 1.89171 A20 1.99782 0.00002 0.00000 0.00017 0.00017 1.99799 A21 1.85262 0.00000 -0.00005 0.00009 0.00004 1.85265 A22 2.00665 0.00000 -0.00003 -0.00010 -0.00013 2.00652 A23 1.90209 0.00002 0.00003 0.00006 0.00009 1.90218 A24 1.80284 0.00000 0.00000 0.00001 0.00001 1.80285 A25 1.94069 0.00000 -0.00011 0.00012 0.00001 1.94070 A26 1.97843 0.00001 0.00007 0.00008 0.00015 1.97858 A27 1.82098 -0.00001 0.00000 -0.00016 -0.00017 1.82081 A28 1.98318 -0.00001 0.00006 -0.00007 -0.00001 1.98317 A29 1.79807 0.00002 0.00008 0.00007 0.00015 1.79822 A30 1.92664 -0.00001 -0.00010 -0.00004 -0.00015 1.92650 A31 2.04373 -0.00003 -0.00009 -0.00001 -0.00009 2.04364 A32 1.68742 0.00001 0.00006 -0.00002 0.00004 1.68746 A33 1.86082 0.00004 0.00008 0.00017 0.00025 1.86107 A34 1.94872 -0.00005 -0.00021 -0.00060 -0.00081 1.94791 D1 -0.00846 0.00000 -0.00002 0.00032 0.00030 -0.00816 D2 3.10250 -0.00001 -0.00002 -0.00010 -0.00012 3.10239 D3 -3.10897 -0.00001 -0.00001 0.00017 0.00016 -3.10881 D4 0.00200 -0.00002 -0.00001 -0.00024 -0.00025 0.00174 D5 -0.88468 0.00000 -0.00009 0.00021 0.00012 -0.88456 D6 3.13884 0.00000 -0.00014 0.00014 0.00000 3.13884 D7 1.04210 0.00001 -0.00004 0.00025 0.00021 1.04232 D8 2.29513 -0.00001 -0.00009 0.00008 -0.00001 2.29512 D9 0.03546 -0.00001 -0.00013 0.00001 -0.00013 0.03533 D10 -2.06127 0.00000 -0.00004 0.00013 0.00008 -2.06119 D11 0.12933 0.00000 -0.00081 0.00057 -0.00025 0.12909 D12 -3.02008 0.00000 -0.00067 0.00047 -0.00020 -3.02028 D13 -3.02491 0.00000 -0.00062 0.00061 -0.00001 -3.02492 D14 0.10887 0.00000 -0.00048 0.00051 0.00003 0.10890 D15 -3.13628 0.00003 0.00046 0.00023 0.00068 -3.13560 D16 -0.00143 -0.00002 -0.00024 -0.00025 -0.00049 -0.00192 D17 0.01916 0.00002 0.00025 0.00017 0.00042 0.01958 D18 -3.12918 -0.00003 -0.00045 -0.00030 -0.00075 -3.12993 D19 0.78894 -0.00001 0.00039 -0.00045 -0.00006 0.78888 D20 3.04609 0.00000 0.00044 -0.00030 0.00014 3.04624 D21 -1.15252 0.00000 0.00040 -0.00035 0.00006 -1.15246 D22 -2.36497 0.00000 0.00058 -0.00040 0.00017 -2.36480 D23 -0.10781 0.00000 0.00063 -0.00025 0.00038 -0.10744 D24 1.97676 0.00000 0.00059 -0.00030 0.00029 1.97705 D25 -3.13962 0.00000 -0.00016 0.00030 0.00014 -3.13948 D26 0.00119 0.00000 0.00020 -0.00043 -0.00023 0.00096 D27 0.01056 0.00000 -0.00032 0.00041 0.00010 0.01066 D28 -3.13182 0.00000 0.00004 -0.00031 -0.00027 -3.13209 D29 -0.94707 0.00000 0.00036 -0.00043 -0.00007 -0.94715 D30 3.07063 0.00001 0.00035 -0.00025 0.00010 3.07073 D31 1.09402 0.00000 0.00039 -0.00041 -0.00002 1.09399 D32 2.18700 -0.00001 0.00050 -0.00053 -0.00004 2.18696 D33 -0.07849 0.00000 0.00049 -0.00035 0.00014 -0.07835 D34 -2.05510 0.00000 0.00053 -0.00051 0.00001 -2.05509 D35 0.91294 0.00000 -0.00008 0.00022 0.00015 0.91309 D36 -3.10967 0.00000 -0.00005 0.00019 0.00014 -3.10953 D37 -1.09608 0.00001 -0.00005 0.00019 0.00014 -1.09594 D38 -2.25711 -0.00001 -0.00007 -0.00016 -0.00023 -2.25735 D39 0.00347 -0.00001 -0.00005 -0.00019 -0.00024 0.00322 D40 2.01706 0.00000 -0.00005 -0.00019 -0.00024 2.01681 D41 -1.10877 0.00001 0.00000 -0.00002 -0.00003 -1.10880 D42 0.92545 -0.00001 0.00004 -0.00018 -0.00014 0.92531 D43 3.06673 -0.00001 0.00002 -0.00026 -0.00024 3.06649 D44 -1.00739 0.00001 0.00003 -0.00014 -0.00011 -1.00751 D45 0.99979 -0.00004 -0.00015 -0.00075 -0.00090 0.99889 D46 1.02132 0.00001 -0.00007 -0.00004 -0.00011 1.02121 D47 3.02850 -0.00003 -0.00025 -0.00065 -0.00089 3.02761 D48 -3.13857 0.00001 0.00000 -0.00011 -0.00011 -3.13867 D49 -1.13138 -0.00003 -0.00018 -0.00072 -0.00089 -1.13227 D50 0.06770 0.00001 -0.00005 0.00023 0.00018 0.06788 D51 -1.86741 -0.00002 -0.00012 0.00022 0.00011 -1.86730 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.428217D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4939 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3359 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5068 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.3329 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.53 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0799 -DE/DX = 0.0 ! ! R10 R(4,13) 1.5078 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0798 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0807 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0814 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0815 -DE/DX = 0.0 ! ! R15 R(13,14) 1.108 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4467 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1046 -DE/DX = 0.0 ! ! R18 R(15,18) 1.8811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6967 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(4,1,6) 125.2339 -DE/DX = 0.0 ! ! A2 A(4,1,15) 116.137 -DE/DX = 0.0 ! ! A3 A(6,1,15) 118.5887 -DE/DX = 0.0 ! ! A4 A(3,2,7) 124.8307 -DE/DX = 0.0 ! ! A5 A(3,2,15) 112.6318 -DE/DX = 0.0 ! ! A6 A(7,2,15) 122.5334 -DE/DX = 0.0 ! ! A7 A(2,3,8) 125.6566 -DE/DX = 0.0 ! ! A8 A(2,3,13) 111.9328 -DE/DX = 0.0 ! ! A9 A(8,3,13) 122.409 -DE/DX = 0.0 ! ! A10 A(1,4,9) 125.7432 -DE/DX = 0.0 ! ! A11 A(1,4,13) 115.1108 -DE/DX = 0.0 ! ! A12 A(9,4,13) 119.1234 -DE/DX = 0.0 ! ! A13 A(2,7,5) 123.6907 -DE/DX = 0.0 ! ! A14 A(2,7,12) 123.4318 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.8765 -DE/DX = 0.0 ! ! A16 A(3,8,10) 123.4169 -DE/DX = 0.0 ! ! A17 A(3,8,11) 123.5858 -DE/DX = 0.0 ! ! A18 A(10,8,11) 112.9973 -DE/DX = 0.0 ! ! A19 A(3,13,4) 108.3956 -DE/DX = 0.0 ! ! A20 A(3,13,14) 114.4668 -DE/DX = 0.0 ! ! A21 A(3,13,17) 106.1471 -DE/DX = 0.0 ! ! A22 A(4,13,14) 114.9726 -DE/DX = 0.0 ! ! A23 A(4,13,17) 108.9817 -DE/DX = 0.0 ! ! A24 A(14,13,17) 103.295 -DE/DX = 0.0 ! ! A25 A(1,15,2) 111.1933 -DE/DX = 0.0 ! ! A26 A(1,15,16) 113.3558 -DE/DX = 0.0 ! ! A27 A(1,15,18) 104.3346 -DE/DX = 0.0 ! ! A28 A(2,15,16) 113.6276 -DE/DX = 0.0 ! ! A29 A(2,15,18) 103.0219 -DE/DX = 0.0 ! ! A30 A(16,15,18) 110.3886 -DE/DX = 0.0 ! ! A31 A(13,17,18) 117.0972 -DE/DX = 0.0 ! ! A32 A(15,18,17) 96.6823 -DE/DX = 0.0 ! ! A33 A(15,18,19) 106.6173 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.6533 -DE/DX = -0.0001 ! ! D1 D(6,1,4,9) -0.4848 -DE/DX = 0.0 ! ! D2 D(6,1,4,13) 177.7603 -DE/DX = 0.0 ! ! D3 D(15,1,4,9) -178.1307 -DE/DX = 0.0 ! ! D4 D(15,1,4,13) 0.1144 -DE/DX = 0.0 ! ! D5 D(4,1,15,2) -50.6886 -DE/DX = 0.0 ! ! D6 D(4,1,15,16) 179.8421 -DE/DX = 0.0 ! ! D7 D(4,1,15,18) 59.7081 -DE/DX = 0.0 ! ! D8 D(6,1,15,2) 131.5011 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) 2.0318 -DE/DX = 0.0 ! ! D10 D(6,1,15,18) -118.1022 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 7.4102 -DE/DX = 0.0 ! ! D12 D(7,2,3,13) -173.0377 -DE/DX = 0.0 ! ! D13 D(15,2,3,8) -173.3145 -DE/DX = 0.0 ! ! D14 D(15,2,3,13) 6.2376 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -179.6958 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) -0.0821 -DE/DX = 0.0 ! ! D17 D(15,2,7,5) 1.0976 -DE/DX = 0.0 ! ! D18 D(15,2,7,12) -179.2887 -DE/DX = 0.0 ! ! D19 D(3,2,15,1) 45.2027 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) 174.5283 -DE/DX = 0.0 ! ! D21 D(3,2,15,18) -66.0343 -DE/DX = 0.0 ! ! D22 D(7,2,15,1) -135.5028 -DE/DX = 0.0 ! ! D23 D(7,2,15,16) -6.1773 -DE/DX = 0.0 ! ! D24 D(7,2,15,18) 113.2601 -DE/DX = 0.0 ! ! D25 D(2,3,8,10) -179.887 -DE/DX = 0.0 ! ! D26 D(2,3,8,11) 0.0679 -DE/DX = 0.0 ! ! D27 D(13,3,8,10) 0.6052 -DE/DX = 0.0 ! ! D28 D(13,3,8,11) -179.44 -DE/DX = 0.0 ! ! D29 D(2,3,13,4) -54.2633 -DE/DX = 0.0 ! ! D30 D(2,3,13,14) 175.9342 -DE/DX = 0.0 ! ! D31 D(2,3,13,17) 62.6825 -DE/DX = 0.0 ! ! D32 D(8,3,13,4) 125.3056 -DE/DX = 0.0 ! ! D33 D(8,3,13,14) -4.4969 -DE/DX = 0.0 ! ! D34 D(8,3,13,17) -117.7486 -DE/DX = 0.0 ! ! D35 D(1,4,13,3) 52.3075 -DE/DX = 0.0 ! ! D36 D(1,4,13,14) -178.1709 -DE/DX = 0.0 ! ! D37 D(1,4,13,17) -62.8007 -DE/DX = 0.0 ! ! D38 D(9,4,13,3) -129.323 -DE/DX = 0.0 ! ! D39 D(9,4,13,14) 0.1987 -DE/DX = 0.0 ! ! D40 D(9,4,13,17) 115.5689 -DE/DX = 0.0 ! ! D41 D(3,13,17,18) -63.528 -DE/DX = 0.0 ! ! D42 D(4,13,17,18) 53.0245 -DE/DX = 0.0 ! ! D43 D(14,13,17,18) 175.7107 -DE/DX = 0.0 ! ! D44 D(1,15,18,17) -57.7195 -DE/DX = 0.0 ! ! D45 D(1,15,18,19) 57.2838 -DE/DX = 0.0 ! ! D46 D(2,15,18,17) 58.5172 -DE/DX = 0.0 ! ! D47 D(2,15,18,19) 173.5205 -DE/DX = 0.0 ! ! D48 D(16,15,18,17) -179.8266 -DE/DX = 0.0 ! ! D49 D(16,15,18,19) -64.8233 -DE/DX = 0.0 ! ! D50 D(13,17,18,15) 3.879 -DE/DX = 0.0 ! ! D51 D(13,17,18,19) -106.9946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.256806 -1.327548 0.451189 2 6 0 -3.107772 -0.111111 0.628376 3 6 0 -3.888411 1.144518 0.485519 4 6 0 -5.960728 -0.184983 0.394175 5 1 0 -1.259337 -1.161612 0.453242 6 1 0 -5.587137 -2.285346 0.066256 7 6 0 -1.808021 -0.237671 0.346954 8 6 0 -3.448322 2.274323 -0.068204 9 1 0 -6.939716 -0.068501 -0.046547 10 1 0 -4.048749 3.169880 -0.151853 11 1 0 -2.454999 2.391638 -0.479556 12 1 0 -1.195865 0.574924 -0.017566 13 6 0 -5.304192 1.004391 1.048322 14 1 0 -5.900614 1.937889 1.027835 15 6 0 -3.938858 -1.254307 1.150657 16 1 0 -3.400777 -2.218783 1.173068 17 8 0 -5.150673 0.738648 2.462052 18 16 0 -4.368452 -0.702813 2.897015 19 8 0 -5.305556 -1.684500 3.425097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475775 0.000000 3 C 2.825738 1.485399 0.000000 4 C 1.343209 2.863505 2.463821 0.000000 5 H 4.000912 2.133292 3.497328 4.802121 0.000000 6 H 1.083822 3.345225 3.850379 2.158385 4.488027 7 C 3.618399 1.335877 2.501533 4.153309 1.079823 8 C 4.063725 2.508285 1.332946 3.546007 4.107214 9 H 2.159890 3.891160 3.326405 1.079917 5.806150 10 H 4.695734 3.501299 2.129329 3.899860 5.187367 11 H 4.748553 2.813783 2.131043 4.437625 3.863328 12 H 4.508921 2.131495 2.797737 4.842613 1.800347 13 C 2.407645 2.498992 1.529973 1.507832 4.626720 14 H 3.377882 3.486824 2.229912 2.216241 5.610572 15 C 1.493856 1.506777 2.489842 2.409082 2.770344 16 H 2.181801 2.196548 3.467320 3.361007 2.494298 17 O 2.885135 2.873657 2.380068 2.405286 4.773762 18 S 2.676104 2.661982 3.075448 3.011262 3.981095 19 O 2.995649 3.889403 4.318884 3.444457 5.047497 6 7 8 9 10 6 H 0.000000 7 C 4.307375 0.000000 8 C 5.038173 3.028705 0.000000 9 H 2.599345 5.149539 4.204655 0.000000 10 H 5.672187 4.108659 1.081450 4.342337 0.000000 11 H 5.655297 2.831071 1.081510 5.133465 1.803632 12 H 5.241321 1.080704 2.822070 5.779849 3.858856 13 C 3.444835 3.775956 2.510699 2.241601 2.775949 14 H 4.342651 4.684654 2.707070 2.501926 2.517711 15 C 2.226161 2.493983 3.765299 3.441596 4.613246 16 H 2.451456 2.672852 4.661654 4.316858 5.586857 17 O 3.882639 4.074330 3.414453 3.185158 3.735990 18 S 3.464506 3.643484 4.301453 3.959584 4.939185 19 O 3.423757 4.878629 5.596851 4.163440 6.159475 11 12 13 14 15 11 H 0.000000 12 H 2.258163 0.000000 13 C 3.518062 4.266017 0.000000 14 H 3.788190 5.008513 1.107952 0.000000 15 C 4.260557 3.497834 2.641274 3.748826 0.000000 16 H 4.988150 3.752872 3.745318 4.852649 1.104648 17 O 4.318807 4.670740 1.446659 2.014341 2.675842 18 S 4.963684 4.493629 2.684739 3.579757 1.881081 19 O 6.323518 5.817773 3.588760 4.384365 2.688124 16 17 18 19 16 H 0.000000 17 O 3.670153 0.000000 18 S 2.491296 1.696724 0.000000 19 O 2.997545 2.612104 1.456278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541127 0.128820 1.716667 2 6 0 -1.070140 -0.940227 0.170570 3 6 0 -1.526673 0.427589 -0.185892 4 6 0 0.170798 1.362463 1.335624 5 1 0 -1.449162 -3.036062 0.292039 6 1 0 1.002412 -0.120535 2.665197 7 6 0 -1.798068 -2.050468 0.022064 8 6 0 -2.759493 0.760261 -0.568294 9 1 0 0.276194 2.262434 1.923132 10 1 0 -3.052384 1.769987 -0.821672 11 1 0 -3.570116 0.050005 -0.658249 12 1 0 -2.802634 -2.054945 -0.376371 13 6 0 -0.402590 1.457300 -0.055702 14 1 0 -0.677842 2.480521 -0.379450 15 6 0 0.335087 -0.959241 0.714032 16 1 0 0.657332 -1.952799 1.073542 17 8 0 0.612203 1.067988 -1.010403 18 16 0 1.369059 -0.430758 -0.765858 19 8 0 2.734169 -0.271171 -0.284454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649482 0.9800259 0.8638422 ********************************************************************** 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 -- -1.17481 -1.11399 -1.04104 -1.01046 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80179 -0.78426 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61299 -0.60075 -0.56067 Alpha occ. eigenvalues -- -0.54966 -0.53120 -0.52522 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47415 -0.45597 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40030 -0.38627 -0.36633 -0.32432 Alpha virt. eigenvalues -- -0.01176 -0.00288 0.01381 0.03077 0.04620 Alpha virt. eigenvalues -- 0.05557 0.11179 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18444 0.18840 0.19457 Alpha virt. eigenvalues -- 0.19810 0.20265 0.20502 0.20582 0.20902 Alpha virt. eigenvalues -- 0.21127 0.21382 0.21589 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22686 0.23123 0.26580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061985 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909750 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838190 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845600 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.384529 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.320830 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830689 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834870 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 3.838385 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850723 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.422741 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.818488 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572707 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812549 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659569 Mulliken charges: 1 1 C -0.061985 2 C 0.090250 3 C -0.047435 4 C -0.269369 5 H 0.161810 6 H 0.154400 7 C -0.384529 8 C -0.320830 9 H 0.169311 10 H 0.158995 11 H 0.159415 12 H 0.165130 13 C 0.161615 14 H 0.149277 15 C -0.422741 16 H 0.181512 17 O -0.572707 18 S 1.187451 19 O -0.659569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092415 2 C 0.090250 3 C -0.047435 4 C -0.100058 7 C -0.057589 8 C -0.002420 13 C 0.310892 15 C -0.241229 17 O -0.572707 18 S 1.187451 19 O -0.659569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6552 Y= -1.1094 Z= 0.5402 Tot= 3.8579 N-N= 3.512205967266D+02 E-N=-6.304110138127D+02 KE=-3.450279096886D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.2568060156,-1.3275480041,0.451189481|C,-3.1077 720555,-0.1111113614,0.6283756809|C,-3.888410666,1.1445176464,0.485518 6088|C,-5.960727591,-0.1849829883,0.3941751443|H,-1.2593373712,-1.1616 122209,0.4532416281|H,-5.5871371247,-2.2853463136,0.0662562236|C,-1.80 80213442,-0.2376714945,0.3469538209|C,-3.4483215065,2.2743225412,-0.06 82038589|H,-6.9397158049,-0.0685013416,-0.0465468549|H,-4.0487492487,3 .1698797304,-0.1518530041|H,-2.4549988482,2.3916376545,-0.4795557242|H ,-1.1958653038,0.5749244861,-0.0175658326|C,-5.3041915899,1.0043914244 ,1.0483215528|H,-5.9006142602,1.9378890845,1.0278354389|C,-3.938857512 ,-1.2543074625,1.1506566395|H,-3.4007765846,-2.2187833807,1.173068136| O,-5.1506731187,0.7386484941,2.4620523367|S,-4.3684517917,-0.702812507 4,2.8970150562|O,-5.3055563027,-1.6844995768,3.4250966771||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0340879|RMSD=4.966e-009|RMSF=3.290e-005| Dipole=0.9670095,0.4662087,-1.0729796|PG=C01 [X(C8H8O2S1)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 14:28:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2568060156,-1.3275480041,0.451189481 C,0,-3.1077720555,-0.1111113614,0.6283756809 C,0,-3.888410666,1.1445176464,0.4855186088 C,0,-5.960727591,-0.1849829883,0.3941751443 H,0,-1.2593373712,-1.1616122209,0.4532416281 H,0,-5.5871371247,-2.2853463136,0.0662562236 C,0,-1.8080213442,-0.2376714945,0.3469538209 C,0,-3.4483215065,2.2743225412,-0.0682038589 H,0,-6.9397158049,-0.0685013416,-0.0465468549 H,0,-4.0487492487,3.1698797304,-0.1518530041 H,0,-2.4549988482,2.3916376545,-0.4795557242 H,0,-1.1958653038,0.5749244861,-0.0175658326 C,0,-5.3041915899,1.0043914244,1.0483215528 H,0,-5.9006142602,1.9378890845,1.0278354389 C,0,-3.938857512,-1.2543074625,1.1506566395 H,0,-3.4007765846,-2.2187833807,1.173068136 O,0,-5.1506731187,0.7386484941,2.4620523367 S,0,-4.3684517917,-0.7028125074,2.8970150562 O,0,-5.3055563027,-1.6844995768,3.4250966771 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0838 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4939 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4854 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3359 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5068 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3329 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.53 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0799 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.5078 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0798 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0815 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.108 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.4467 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1046 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.8811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6967 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 125.2339 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 116.137 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 118.5887 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 124.8307 calculate D2E/DX2 analytically ! ! A5 A(3,2,15) 112.6318 calculate D2E/DX2 analytically ! ! A6 A(7,2,15) 122.5334 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 125.6566 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 111.9328 calculate D2E/DX2 analytically ! ! A9 A(8,3,13) 122.409 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 125.7432 calculate D2E/DX2 analytically ! ! A11 A(1,4,13) 115.1108 calculate D2E/DX2 analytically ! ! A12 A(9,4,13) 119.1234 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 123.6907 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 123.4318 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 112.8765 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 123.4169 calculate D2E/DX2 analytically ! ! A17 A(3,8,11) 123.5858 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 112.9973 calculate D2E/DX2 analytically ! ! A19 A(3,13,4) 108.3956 calculate D2E/DX2 analytically ! ! A20 A(3,13,14) 114.4668 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 106.1471 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 114.9726 calculate D2E/DX2 analytically ! ! A23 A(4,13,17) 108.9817 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 103.295 calculate D2E/DX2 analytically ! ! A25 A(1,15,2) 111.1933 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 113.3558 calculate D2E/DX2 analytically ! ! A27 A(1,15,18) 104.3346 calculate D2E/DX2 analytically ! ! A28 A(2,15,16) 113.6276 calculate D2E/DX2 analytically ! ! A29 A(2,15,18) 103.0219 calculate D2E/DX2 analytically ! ! A30 A(16,15,18) 110.3886 calculate D2E/DX2 analytically ! ! A31 A(13,17,18) 117.0972 calculate D2E/DX2 analytically ! ! A32 A(15,18,17) 96.6823 calculate D2E/DX2 analytically ! ! A33 A(15,18,19) 106.6173 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.6533 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,9) -0.4848 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,13) 177.7603 calculate D2E/DX2 analytically ! ! D3 D(15,1,4,9) -178.1307 calculate D2E/DX2 analytically ! ! D4 D(15,1,4,13) 0.1144 calculate D2E/DX2 analytically ! ! D5 D(4,1,15,2) -50.6886 calculate D2E/DX2 analytically ! ! D6 D(4,1,15,16) 179.8421 calculate D2E/DX2 analytically ! ! D7 D(4,1,15,18) 59.7081 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,2) 131.5011 calculate D2E/DX2 analytically ! ! D9 D(6,1,15,16) 2.0318 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,18) -118.1022 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,8) 7.4102 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,13) -173.0377 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,8) -173.3145 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,13) 6.2376 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -179.6958 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) -0.0821 calculate D2E/DX2 analytically ! ! D17 D(15,2,7,5) 1.0976 calculate D2E/DX2 analytically ! ! D18 D(15,2,7,12) -179.2887 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,1) 45.2027 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,16) 174.5283 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,18) -66.0343 calculate D2E/DX2 analytically ! ! D22 D(7,2,15,1) -135.5028 calculate D2E/DX2 analytically ! ! D23 D(7,2,15,16) -6.1773 calculate D2E/DX2 analytically ! ! D24 D(7,2,15,18) 113.2601 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,10) -179.887 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,11) 0.0679 calculate D2E/DX2 analytically ! ! D27 D(13,3,8,10) 0.6052 calculate D2E/DX2 analytically ! ! D28 D(13,3,8,11) -179.44 calculate D2E/DX2 analytically ! ! D29 D(2,3,13,4) -54.2633 calculate D2E/DX2 analytically ! ! D30 D(2,3,13,14) 175.9342 calculate D2E/DX2 analytically ! ! D31 D(2,3,13,17) 62.6825 calculate D2E/DX2 analytically ! ! D32 D(8,3,13,4) 125.3056 calculate D2E/DX2 analytically ! ! D33 D(8,3,13,14) -4.4969 calculate D2E/DX2 analytically ! ! D34 D(8,3,13,17) -117.7486 calculate D2E/DX2 analytically ! ! D35 D(1,4,13,3) 52.3075 calculate D2E/DX2 analytically ! ! D36 D(1,4,13,14) -178.1709 calculate D2E/DX2 analytically ! ! D37 D(1,4,13,17) -62.8007 calculate D2E/DX2 analytically ! ! D38 D(9,4,13,3) -129.323 calculate D2E/DX2 analytically ! ! D39 D(9,4,13,14) 0.1987 calculate D2E/DX2 analytically ! ! D40 D(9,4,13,17) 115.5689 calculate D2E/DX2 analytically ! ! D41 D(3,13,17,18) -63.528 calculate D2E/DX2 analytically ! ! D42 D(4,13,17,18) 53.0245 calculate D2E/DX2 analytically ! ! D43 D(14,13,17,18) 175.7107 calculate D2E/DX2 analytically ! ! D44 D(1,15,18,17) -57.7195 calculate D2E/DX2 analytically ! ! D45 D(1,15,18,19) 57.2838 calculate D2E/DX2 analytically ! ! D46 D(2,15,18,17) 58.5172 calculate D2E/DX2 analytically ! ! D47 D(2,15,18,19) 173.5205 calculate D2E/DX2 analytically ! ! D48 D(16,15,18,17) -179.8266 calculate D2E/DX2 analytically ! ! D49 D(16,15,18,19) -64.8233 calculate D2E/DX2 analytically ! ! D50 D(13,17,18,15) 3.879 calculate D2E/DX2 analytically ! ! D51 D(13,17,18,19) -106.9946 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 -5.256806 -1.327548 0.451189 2 6 0 -3.107772 -0.111111 0.628376 3 6 0 -3.888411 1.144518 0.485519 4 6 0 -5.960728 -0.184983 0.394175 5 1 0 -1.259337 -1.161612 0.453242 6 1 0 -5.587137 -2.285346 0.066256 7 6 0 -1.808021 -0.237671 0.346954 8 6 0 -3.448322 2.274323 -0.068204 9 1 0 -6.939716 -0.068501 -0.046547 10 1 0 -4.048749 3.169880 -0.151853 11 1 0 -2.454999 2.391638 -0.479556 12 1 0 -1.195865 0.574924 -0.017566 13 6 0 -5.304192 1.004391 1.048322 14 1 0 -5.900614 1.937889 1.027835 15 6 0 -3.938858 -1.254307 1.150657 16 1 0 -3.400777 -2.218783 1.173068 17 8 0 -5.150673 0.738648 2.462052 18 16 0 -4.368452 -0.702813 2.897015 19 8 0 -5.305556 -1.684500 3.425097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475775 0.000000 3 C 2.825738 1.485399 0.000000 4 C 1.343209 2.863505 2.463821 0.000000 5 H 4.000912 2.133292 3.497328 4.802121 0.000000 6 H 1.083822 3.345225 3.850379 2.158385 4.488027 7 C 3.618399 1.335877 2.501533 4.153309 1.079823 8 C 4.063725 2.508285 1.332946 3.546007 4.107214 9 H 2.159890 3.891160 3.326405 1.079917 5.806150 10 H 4.695734 3.501299 2.129329 3.899860 5.187367 11 H 4.748553 2.813783 2.131043 4.437625 3.863328 12 H 4.508921 2.131495 2.797737 4.842613 1.800347 13 C 2.407645 2.498992 1.529973 1.507832 4.626720 14 H 3.377882 3.486824 2.229912 2.216241 5.610572 15 C 1.493856 1.506777 2.489842 2.409082 2.770344 16 H 2.181801 2.196548 3.467320 3.361007 2.494298 17 O 2.885135 2.873657 2.380068 2.405286 4.773762 18 S 2.676104 2.661982 3.075448 3.011262 3.981095 19 O 2.995649 3.889403 4.318884 3.444457 5.047497 6 7 8 9 10 6 H 0.000000 7 C 4.307375 0.000000 8 C 5.038173 3.028705 0.000000 9 H 2.599345 5.149539 4.204655 0.000000 10 H 5.672187 4.108659 1.081450 4.342337 0.000000 11 H 5.655297 2.831071 1.081510 5.133465 1.803632 12 H 5.241321 1.080704 2.822070 5.779849 3.858856 13 C 3.444835 3.775956 2.510699 2.241601 2.775949 14 H 4.342651 4.684654 2.707070 2.501926 2.517711 15 C 2.226161 2.493983 3.765299 3.441596 4.613246 16 H 2.451456 2.672852 4.661654 4.316858 5.586857 17 O 3.882639 4.074330 3.414453 3.185158 3.735990 18 S 3.464506 3.643484 4.301453 3.959584 4.939185 19 O 3.423757 4.878629 5.596851 4.163440 6.159475 11 12 13 14 15 11 H 0.000000 12 H 2.258163 0.000000 13 C 3.518062 4.266017 0.000000 14 H 3.788190 5.008513 1.107952 0.000000 15 C 4.260557 3.497834 2.641274 3.748826 0.000000 16 H 4.988150 3.752872 3.745318 4.852649 1.104648 17 O 4.318807 4.670740 1.446659 2.014341 2.675842 18 S 4.963684 4.493629 2.684739 3.579757 1.881081 19 O 6.323518 5.817773 3.588760 4.384365 2.688124 16 17 18 19 16 H 0.000000 17 O 3.670153 0.000000 18 S 2.491296 1.696724 0.000000 19 O 2.997545 2.612104 1.456278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541127 0.128820 1.716667 2 6 0 -1.070140 -0.940227 0.170570 3 6 0 -1.526673 0.427589 -0.185892 4 6 0 0.170798 1.362463 1.335624 5 1 0 -1.449162 -3.036062 0.292039 6 1 0 1.002412 -0.120535 2.665197 7 6 0 -1.798068 -2.050468 0.022064 8 6 0 -2.759493 0.760261 -0.568294 9 1 0 0.276194 2.262434 1.923132 10 1 0 -3.052384 1.769987 -0.821672 11 1 0 -3.570116 0.050005 -0.658249 12 1 0 -2.802634 -2.054945 -0.376371 13 6 0 -0.402590 1.457300 -0.055702 14 1 0 -0.677842 2.480521 -0.379450 15 6 0 0.335087 -0.959241 0.714032 16 1 0 0.657332 -1.952799 1.073542 17 8 0 0.612203 1.067988 -1.010403 18 16 0 1.369059 -0.430758 -0.765858 19 8 0 2.734169 -0.271171 -0.284454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649482 0.9800259 0.8638422 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2205967266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\endo\lb3714_ex3_ex_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340878806238E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.97D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.04D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.26D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.10D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.35D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17481 -1.11399 -1.04104 -1.01046 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80179 -0.78426 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61299 -0.60075 -0.56067 Alpha occ. eigenvalues -- -0.54966 -0.53120 -0.52522 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47776 -0.47415 -0.45597 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40030 -0.38627 -0.36633 -0.32432 Alpha virt. eigenvalues -- -0.01176 -0.00288 0.01381 0.03077 0.04620 Alpha virt. eigenvalues -- 0.05557 0.11179 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18444 0.18840 0.19457 Alpha virt. eigenvalues -- 0.19810 0.20265 0.20502 0.20582 0.20902 Alpha virt. eigenvalues -- 0.21127 0.21382 0.21589 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22686 0.23123 0.26580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061985 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909750 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838190 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845600 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.384529 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.320830 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830689 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834870 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 3.838385 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850723 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.422741 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.818488 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572707 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812549 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659569 Mulliken charges: 1 1 C -0.061985 2 C 0.090250 3 C -0.047435 4 C -0.269369 5 H 0.161810 6 H 0.154400 7 C -0.384529 8 C -0.320830 9 H 0.169311 10 H 0.158995 11 H 0.159415 12 H 0.165130 13 C 0.161615 14 H 0.149277 15 C -0.422741 16 H 0.181512 17 O -0.572707 18 S 1.187451 19 O -0.659569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092415 2 C 0.090250 3 C -0.047435 4 C -0.100058 7 C -0.057589 8 C -0.002420 13 C 0.310892 15 C -0.241229 17 O -0.572707 18 S 1.187451 19 O -0.659569 APT charges: 1 1 C 0.005249 2 C 0.227608 3 C -0.057755 4 C -0.387760 5 H 0.210536 6 H 0.172492 7 C -0.514717 8 C -0.411226 9 H 0.204259 10 H 0.206539 11 H 0.174689 12 H 0.186269 13 C 0.368039 14 H 0.105440 15 C -0.587186 16 H 0.174001 17 O -0.777526 18 S 1.476291 19 O -0.775228 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177741 2 C 0.227608 3 C -0.057755 4 C -0.183501 7 C -0.117913 8 C -0.029998 13 C 0.473478 15 C -0.413184 17 O -0.777526 18 S 1.476291 19 O -0.775228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6552 Y= -1.1094 Z= 0.5402 Tot= 3.8579 N-N= 3.512205967266D+02 E-N=-6.304110138063D+02 KE=-3.450279096949D+01 Exact polarizability: 118.150 -7.084 107.581 5.890 -8.041 57.183 Approx polarizability: 88.073 -8.834 85.164 7.801 -8.367 44.220 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 --- -1.8169 -0.0916 -0.0537 0.2260 2.7459 3.7950 Low frequencies --- 61.6240 114.7455 173.1112 Diagonal vibrational polarizability: 21.1057776 26.0545595 22.2667678 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.6239 114.7455 173.1112 Red. masses -- 3.9450 6.6756 5.4277 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3071 3.4225 5.5026 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.02 -0.03 0.16 0.10 0.13 -0.01 0.06 2 6 -0.01 -0.01 0.05 0.07 0.02 0.03 -0.01 0.02 0.09 3 6 0.03 -0.02 -0.04 0.02 0.00 0.01 0.01 0.03 0.10 4 6 -0.02 -0.06 0.09 -0.09 0.13 0.07 0.20 0.00 0.03 5 1 -0.11 0.03 0.34 0.28 -0.03 -0.22 0.06 -0.02 -0.28 6 1 0.04 -0.11 0.00 -0.03 0.21 0.12 0.20 0.01 0.03 7 6 -0.09 0.01 0.26 0.22 -0.05 -0.19 0.06 0.01 -0.18 8 6 0.10 -0.06 -0.30 0.02 -0.08 -0.06 0.10 0.02 -0.21 9 1 -0.04 -0.09 0.14 -0.15 0.15 0.05 0.35 0.03 -0.03 10 1 0.13 -0.07 -0.38 -0.03 -0.10 -0.09 0.17 0.02 -0.30 11 1 0.13 -0.08 -0.45 0.06 -0.12 -0.08 0.12 0.03 -0.37 12 1 -0.13 0.02 0.36 0.28 -0.13 -0.36 0.11 0.03 -0.30 13 6 -0.01 0.01 0.09 -0.03 0.06 0.05 0.03 0.00 0.10 14 1 -0.03 0.02 0.16 -0.07 0.03 0.00 0.06 0.01 0.12 15 6 0.02 -0.02 -0.03 0.02 0.11 0.15 -0.02 -0.03 0.13 16 1 0.06 -0.03 -0.10 0.04 0.14 0.22 -0.06 -0.03 0.14 17 8 0.02 0.10 0.09 0.06 0.10 0.13 -0.15 -0.12 -0.05 18 16 -0.03 0.05 -0.04 -0.11 -0.03 0.02 -0.10 -0.08 0.04 19 8 0.00 -0.02 -0.10 0.01 -0.31 -0.26 -0.10 0.25 -0.05 4 5 6 A A A Frequencies -- 217.1081 288.4629 300.3876 Red. masses -- 6.8192 8.1030 3.0461 Frc consts -- 0.1894 0.3973 0.1619 IR Inten -- 19.7625 10.7832 1.9728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 0.11 -0.08 -0.02 0.02 -0.06 -0.02 0.03 2 6 0.01 -0.01 -0.04 0.02 -0.11 -0.03 0.00 0.02 -0.01 3 6 0.04 0.00 -0.07 0.18 -0.08 -0.10 -0.04 0.01 0.02 4 6 -0.18 -0.04 0.05 0.07 0.00 -0.06 -0.08 -0.02 0.05 5 1 -0.13 0.02 0.12 0.20 -0.11 0.26 0.41 -0.03 0.10 6 1 -0.47 -0.04 0.23 -0.21 -0.03 0.08 -0.15 -0.06 0.07 7 6 -0.06 0.03 0.05 0.12 -0.19 0.07 0.19 -0.11 0.08 8 6 0.03 0.10 0.08 0.16 0.06 0.11 0.04 0.25 -0.04 9 1 -0.36 -0.04 0.09 0.13 0.01 -0.10 -0.20 -0.04 0.10 10 1 0.09 0.13 0.13 0.23 0.10 0.16 0.27 0.33 0.01 11 1 -0.04 0.17 0.15 0.06 0.15 0.23 -0.09 0.42 -0.15 12 1 -0.06 0.07 0.04 0.15 -0.35 -0.01 0.16 -0.34 0.16 13 6 0.07 -0.04 -0.06 0.14 0.01 -0.10 -0.01 -0.01 0.03 14 1 0.13 -0.03 -0.10 0.01 0.00 -0.03 0.04 0.00 0.03 15 6 0.00 -0.02 0.06 -0.03 -0.04 0.03 0.03 0.03 -0.03 16 1 -0.05 -0.02 0.10 0.08 -0.01 0.03 0.05 0.03 -0.06 17 8 0.13 -0.05 0.05 0.23 0.24 -0.03 -0.12 -0.09 -0.07 18 16 0.03 -0.13 0.05 -0.20 -0.03 -0.06 0.02 0.01 -0.03 19 8 0.11 0.29 -0.34 -0.29 0.11 0.15 0.01 -0.05 0.02 7 8 9 A A A Frequencies -- 349.0358 362.3313 394.3770 Red. masses -- 3.9316 4.6258 2.7055 Frc consts -- 0.2822 0.3578 0.2479 IR Inten -- 8.5105 12.0979 5.3322 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 -0.16 0.05 0.00 0.00 -0.07 -0.08 0.02 2 6 -0.07 0.01 -0.03 0.11 0.16 -0.03 -0.06 0.11 -0.10 3 6 -0.11 -0.02 -0.05 0.02 0.13 -0.01 -0.06 0.12 -0.06 4 6 -0.06 0.02 -0.02 -0.17 -0.02 0.13 0.16 -0.03 -0.03 5 1 0.17 -0.03 0.05 0.13 0.17 0.01 0.37 0.09 0.20 6 1 0.63 0.12 -0.34 0.03 -0.04 -0.01 -0.18 -0.16 0.06 7 6 0.04 -0.08 0.02 0.11 0.16 0.02 0.12 -0.03 0.07 8 6 -0.09 0.12 -0.03 -0.05 -0.11 0.00 -0.13 -0.07 -0.02 9 1 -0.05 0.02 -0.03 -0.51 -0.10 0.30 0.42 -0.02 -0.08 10 1 0.03 0.17 0.01 -0.29 -0.20 -0.01 -0.37 -0.13 0.05 11 1 -0.18 0.23 -0.05 0.12 -0.32 0.04 0.03 -0.26 -0.04 12 1 0.04 -0.22 0.03 0.08 0.15 0.10 0.11 -0.33 0.13 13 6 -0.10 -0.04 0.00 0.05 0.07 0.03 0.03 0.05 0.02 14 1 -0.09 -0.05 -0.06 0.21 0.10 0.01 0.09 0.08 0.08 15 6 -0.04 0.00 -0.05 0.11 0.04 -0.08 -0.08 0.01 -0.04 16 1 -0.14 -0.01 0.04 0.05 0.03 -0.05 -0.18 -0.04 -0.08 17 8 0.12 0.04 0.20 0.00 -0.07 0.02 0.02 0.01 0.01 18 16 0.01 -0.09 0.03 -0.02 -0.14 -0.11 0.00 -0.02 0.05 19 8 0.00 0.08 0.00 -0.12 0.04 0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7186 470.3373 529.6807 Red. masses -- 3.3164 3.8493 3.1567 Frc consts -- 0.3882 0.5017 0.5218 IR Inten -- 15.1626 4.2961 20.9017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.01 -0.12 0.12 -0.05 0.03 0.01 0.18 2 6 -0.14 0.01 0.21 0.01 -0.11 -0.17 -0.03 0.02 0.05 3 6 -0.08 0.03 0.21 0.05 -0.04 0.05 -0.07 -0.04 -0.13 4 6 0.02 0.04 -0.02 0.09 0.22 0.07 0.05 -0.02 0.05 5 1 0.24 -0.09 -0.48 -0.13 -0.08 0.06 -0.23 0.08 0.51 6 1 -0.28 -0.06 0.06 -0.21 0.01 -0.03 0.05 0.03 0.17 7 6 0.00 -0.05 -0.04 -0.08 -0.08 0.01 -0.01 0.02 -0.01 8 6 -0.02 -0.03 -0.04 0.07 -0.02 0.02 -0.10 0.02 -0.01 9 1 0.06 0.05 -0.04 0.32 0.22 0.01 0.16 0.07 -0.12 10 1 0.08 -0.12 -0.53 -0.02 0.07 0.48 -0.09 0.04 0.06 11 1 -0.06 -0.01 0.21 0.18 -0.08 -0.47 -0.14 0.06 0.02 12 1 -0.08 -0.09 0.19 -0.13 -0.04 0.13 0.22 -0.04 -0.58 13 6 0.03 -0.02 -0.02 -0.02 0.04 0.14 0.00 -0.14 0.04 14 1 0.03 -0.04 -0.11 -0.05 -0.01 -0.01 0.05 -0.12 0.04 15 6 -0.04 0.03 -0.06 -0.03 0.08 -0.09 -0.05 0.09 0.12 16 1 0.02 0.04 -0.09 0.01 0.14 0.06 -0.01 0.08 0.05 17 8 0.12 0.03 0.04 -0.05 -0.08 0.13 0.06 -0.05 0.03 18 16 0.06 -0.02 -0.10 0.04 -0.06 -0.08 0.05 0.03 -0.14 19 8 0.02 0.03 0.02 -0.01 0.02 0.03 -0.01 0.02 0.03 13 14 15 A A A Frequencies -- 560.0052 609.5182 615.3189 Red. masses -- 2.6945 2.2249 1.5996 Frc consts -- 0.4979 0.4870 0.3568 IR Inten -- 8.0639 10.7737 7.1998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.07 -0.09 -0.03 -0.12 -0.02 -0.02 -0.05 2 6 0.16 0.02 -0.03 0.05 0.02 0.03 -0.01 0.02 0.10 3 6 -0.10 -0.06 -0.01 0.04 0.02 0.01 -0.03 0.02 0.10 4 6 0.07 -0.03 -0.10 0.00 0.02 -0.07 -0.03 -0.03 -0.06 5 1 0.00 0.01 -0.34 -0.13 0.09 0.44 -0.11 0.05 0.29 6 1 -0.27 0.02 0.17 -0.12 0.02 -0.08 -0.09 0.02 0.00 7 6 0.05 0.11 0.01 0.05 0.04 0.01 0.02 0.01 0.00 8 6 -0.08 0.05 -0.03 0.04 0.01 0.01 0.00 0.01 -0.01 9 1 0.32 0.04 -0.26 0.22 -0.02 -0.06 -0.06 -0.05 -0.01 10 1 0.08 0.13 0.07 0.15 -0.06 -0.38 -0.11 0.10 0.48 11 1 -0.18 0.19 -0.17 -0.05 0.07 0.40 0.15 -0.08 -0.60 12 1 -0.10 0.37 0.36 0.23 0.00 -0.44 0.17 -0.03 -0.39 13 6 -0.11 -0.07 -0.03 -0.07 0.09 0.00 -0.03 0.04 -0.03 14 1 -0.19 -0.08 0.00 0.00 0.07 -0.11 -0.07 0.03 -0.03 15 6 0.15 -0.02 0.01 0.03 -0.12 -0.01 0.01 -0.06 0.01 16 1 0.17 -0.01 0.02 0.05 -0.10 -0.01 0.02 -0.06 0.00 17 8 0.00 0.06 0.08 -0.03 -0.10 0.14 0.00 0.09 -0.03 18 16 -0.01 -0.04 -0.01 -0.01 0.03 -0.01 0.02 -0.04 0.00 19 8 -0.03 0.00 0.03 -0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4066 699.4841 752.8071 Red. masses -- 2.6771 3.4283 4.6450 Frc consts -- 0.6249 0.9883 1.5510 IR Inten -- 58.2629 41.8573 4.2372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.04 -0.02 0.01 0.00 -0.01 -0.05 2 6 0.00 -0.02 -0.04 -0.01 0.02 0.02 -0.12 0.04 0.34 3 6 -0.01 -0.03 -0.01 0.09 0.03 -0.11 0.11 -0.07 -0.35 4 6 0.04 0.03 0.06 -0.06 -0.02 -0.02 0.05 0.03 0.02 5 1 -0.19 0.02 0.32 0.24 -0.01 -0.33 0.10 -0.07 -0.41 6 1 -0.12 -0.09 0.04 0.30 0.21 -0.08 -0.31 -0.19 0.05 7 6 -0.02 -0.02 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 8 6 -0.01 0.00 0.00 0.05 0.01 0.02 0.02 0.00 0.03 9 1 0.02 0.02 0.07 0.27 -0.01 -0.08 0.09 0.00 0.06 10 1 0.17 -0.06 -0.47 -0.03 -0.01 0.05 -0.09 0.07 0.45 11 1 -0.17 0.13 0.46 0.08 -0.04 0.14 0.02 0.00 0.01 12 1 0.10 -0.02 -0.32 -0.12 -0.04 0.37 0.03 0.07 -0.06 13 6 -0.03 0.02 0.04 -0.08 0.11 0.03 -0.02 0.03 0.02 14 1 -0.20 0.04 0.24 -0.10 0.14 0.12 -0.05 0.05 0.11 15 6 0.04 0.06 -0.08 -0.13 -0.15 0.23 0.06 0.07 -0.15 16 1 0.02 0.06 -0.02 -0.25 -0.13 0.34 0.19 0.05 -0.26 17 8 -0.12 0.19 -0.07 -0.09 0.09 0.00 -0.08 -0.03 0.07 18 16 0.04 -0.12 0.02 0.08 -0.04 -0.10 -0.01 -0.02 0.03 19 8 0.05 -0.01 0.02 0.04 0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6448 841.1132 860.2790 Red. masses -- 2.2651 3.9881 1.9107 Frc consts -- 0.8966 1.6624 0.8331 IR Inten -- 11.3609 4.8978 7.3637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.07 0.15 0.00 0.19 0.04 0.02 -0.06 2 6 -0.02 0.08 0.00 -0.07 -0.04 -0.06 -0.02 0.10 -0.03 3 6 0.07 -0.04 0.06 0.06 0.07 0.04 0.03 -0.08 0.01 4 6 -0.11 -0.07 -0.01 0.03 -0.16 -0.21 0.08 0.03 -0.03 5 1 0.16 0.15 0.08 0.03 -0.03 0.04 0.30 0.22 0.07 6 1 0.48 -0.01 -0.20 -0.31 0.09 0.41 -0.39 -0.10 0.11 7 6 0.02 0.08 0.00 -0.09 -0.08 -0.03 0.01 0.11 -0.01 8 6 0.13 -0.04 0.04 0.09 0.03 0.02 0.06 -0.06 0.03 9 1 0.51 0.09 -0.37 -0.43 -0.12 -0.16 -0.51 -0.01 0.13 10 1 0.21 -0.01 0.07 -0.11 -0.06 -0.05 0.27 0.02 0.07 11 1 0.13 -0.03 -0.01 0.24 -0.17 0.07 -0.05 0.08 -0.02 12 1 0.04 -0.05 -0.02 -0.10 -0.27 0.03 0.01 -0.15 0.05 13 6 -0.08 -0.08 -0.02 -0.08 0.13 -0.11 -0.01 -0.13 0.01 14 1 -0.14 -0.10 -0.04 -0.03 0.15 -0.08 -0.22 -0.17 0.02 15 6 -0.06 0.13 -0.10 0.04 0.13 -0.01 -0.09 -0.03 0.02 16 1 -0.07 0.07 -0.22 0.04 0.11 -0.09 -0.34 -0.06 0.12 17 8 0.00 0.00 0.00 -0.08 -0.01 0.15 -0.03 0.02 0.03 18 16 0.00 -0.01 0.01 0.01 -0.02 -0.02 0.01 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.0897 947.7457 965.3835 Red. masses -- 1.7858 1.5816 1.5878 Frc consts -- 0.9102 0.8370 0.8719 IR Inten -- 7.6416 4.3809 1.9332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.04 -0.02 -0.01 -0.14 -0.01 0.06 2 6 -0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 3 6 0.02 0.05 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.04 0.03 0.02 0.05 -0.01 -0.04 0.12 0.03 -0.05 5 1 0.13 0.07 0.05 -0.42 -0.24 -0.13 0.17 0.10 0.06 6 1 -0.16 0.06 0.06 0.14 -0.09 -0.12 0.64 0.18 -0.26 7 6 -0.04 0.01 -0.02 0.12 -0.05 0.05 -0.04 0.03 -0.02 8 6 0.04 0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 -0.01 9 1 0.10 0.16 -0.21 -0.30 -0.04 0.06 -0.49 -0.03 0.16 10 1 -0.54 -0.12 -0.12 -0.24 -0.06 -0.06 -0.04 0.00 0.01 11 1 0.42 -0.40 0.18 0.20 -0.18 0.08 0.00 -0.01 0.01 12 1 -0.03 -0.19 0.00 0.10 0.57 -0.03 -0.03 -0.22 0.01 13 6 0.00 -0.17 0.03 0.00 -0.05 -0.01 0.03 -0.02 -0.01 14 1 -0.13 -0.16 0.07 -0.08 -0.06 0.02 -0.02 -0.02 0.01 15 6 0.07 -0.07 0.00 -0.11 0.06 -0.02 0.06 -0.03 -0.01 16 1 0.13 -0.03 0.03 -0.25 0.02 0.04 0.26 0.00 -0.12 17 8 -0.02 0.02 0.00 -0.02 0.01 0.03 -0.03 0.01 0.03 18 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.1501 1030.2905 1041.7403 Red. masses -- 3.5269 1.3596 1.3570 Frc consts -- 2.1923 0.8503 0.8677 IR Inten -- 105.2078 35.0410 108.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.03 0.01 0.00 -0.02 0.01 0.05 0.00 0.00 -0.01 3 6 -0.01 0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 5 1 -0.14 -0.06 0.06 -0.24 0.08 0.60 0.07 -0.03 -0.20 6 1 0.09 0.07 -0.03 -0.02 0.00 0.01 0.01 0.04 -0.01 7 6 0.03 -0.03 -0.01 0.06 -0.02 -0.15 -0.02 0.00 0.04 8 6 -0.03 -0.07 -0.02 -0.01 0.01 0.05 -0.04 0.02 0.15 9 1 0.13 0.27 -0.45 -0.01 0.00 0.01 0.00 0.01 -0.04 10 1 0.18 0.06 0.15 0.05 -0.04 -0.20 0.19 -0.10 -0.62 11 1 -0.20 0.16 -0.04 0.06 -0.04 -0.20 0.15 -0.10 -0.63 12 1 -0.01 0.11 0.05 -0.24 0.08 0.61 0.07 -0.03 -0.19 13 6 0.29 -0.11 -0.15 -0.01 0.00 0.00 0.02 -0.01 0.01 14 1 0.52 0.07 0.03 -0.02 0.00 0.00 0.06 0.03 0.11 15 6 0.02 -0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 16 1 -0.17 -0.07 0.10 0.06 -0.02 -0.10 -0.03 0.02 0.08 17 8 -0.18 0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 18 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4014 1076.7476 1086.2986 Red. masses -- 1.7448 4.2549 1.6077 Frc consts -- 1.1756 2.9064 1.1178 IR Inten -- 36.2190 180.3566 53.9613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 2 6 -0.01 0.00 0.01 0.03 -0.03 0.04 0.01 -0.02 0.03 3 6 0.00 0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 4 6 -0.03 -0.07 -0.13 0.01 -0.03 0.03 0.02 -0.03 0.03 5 1 -0.02 0.01 0.06 0.10 0.08 0.11 0.05 0.05 0.08 6 1 -0.05 0.33 0.00 0.09 -0.20 -0.11 0.07 -0.27 -0.12 7 6 0.00 0.00 -0.02 -0.04 0.01 -0.04 -0.02 0.01 -0.02 8 6 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 9 1 -0.03 -0.11 -0.05 0.17 -0.18 0.22 0.14 -0.15 0.19 10 1 0.05 0.03 0.10 -0.13 -0.02 -0.01 -0.09 -0.02 -0.02 11 1 -0.07 0.05 0.10 0.06 -0.05 0.02 0.05 -0.05 -0.01 12 1 -0.03 -0.01 0.05 -0.05 -0.19 0.05 -0.03 -0.10 0.04 13 6 0.03 -0.05 0.14 0.00 0.04 -0.06 0.01 0.01 -0.07 14 1 0.24 0.19 0.70 -0.15 -0.01 -0.04 0.00 -0.06 -0.26 15 6 0.03 0.08 0.00 0.06 0.07 -0.02 0.06 0.05 -0.02 16 1 0.04 0.21 0.36 -0.23 0.21 0.65 -0.27 0.21 0.75 17 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 18 16 -0.01 0.00 0.00 0.17 0.02 0.05 -0.06 0.01 -0.02 19 8 0.01 0.00 0.00 -0.34 -0.04 -0.11 0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.3598 1146.5961 1192.3954 Red. masses -- 1.7668 1.1695 1.2258 Frc consts -- 1.2950 0.9059 1.0268 IR Inten -- 89.1431 1.9872 3.3370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.04 -0.02 -0.02 -0.05 0.03 -0.02 0.04 -0.02 0.02 3 6 -0.02 -0.03 0.01 0.00 -0.03 0.00 -0.01 -0.04 -0.01 4 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.01 5 1 0.13 0.07 -0.02 -0.07 -0.04 -0.02 0.06 0.04 0.02 6 1 -0.11 -0.08 -0.05 -0.01 0.63 0.17 -0.03 0.12 0.04 7 6 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 8 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.20 -0.28 0.32 0.25 -0.29 0.39 -0.01 -0.06 0.09 10 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 11 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 0.04 12 1 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.05 0.01 13 6 0.07 -0.03 -0.04 0.07 -0.01 0.03 -0.08 -0.03 0.05 14 1 0.08 -0.05 -0.16 -0.25 -0.17 -0.24 0.85 0.11 -0.36 15 6 -0.11 0.10 0.12 0.06 0.02 -0.01 -0.01 0.01 -0.01 16 1 0.72 0.24 -0.21 -0.27 -0.13 -0.13 -0.22 -0.10 -0.12 17 8 -0.05 0.03 0.04 -0.01 0.00 0.01 -0.01 0.04 -0.01 18 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2908 1230.0186 1262.9387 Red. masses -- 1.9566 2.0958 1.8209 Frc consts -- 1.6553 1.8682 1.7112 IR Inten -- 20.9750 8.2000 42.6407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.01 -0.04 -0.01 -0.04 -0.02 -0.07 2 6 -0.11 0.06 -0.04 0.04 -0.03 0.03 0.00 0.01 0.00 3 6 0.06 0.17 -0.02 -0.02 -0.08 -0.02 0.02 0.06 -0.01 4 6 0.02 -0.02 0.01 -0.04 -0.05 -0.07 -0.02 0.01 -0.05 5 1 -0.21 -0.13 -0.06 0.12 0.07 0.04 -0.22 -0.12 -0.08 6 1 -0.01 0.03 0.01 0.00 -0.06 -0.02 0.02 -0.53 -0.22 7 6 0.02 -0.05 0.01 -0.01 0.03 -0.01 -0.02 -0.02 -0.01 8 6 0.01 -0.07 0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.00 9 1 -0.08 0.03 -0.06 -0.22 0.27 -0.51 0.00 -0.02 -0.01 10 1 0.30 0.06 0.05 -0.20 -0.05 -0.06 0.07 0.02 0.01 11 1 -0.10 0.11 -0.04 -0.07 0.06 0.00 -0.04 0.04 -0.01 12 1 0.00 0.11 -0.01 0.00 0.00 0.00 -0.04 -0.29 0.04 13 6 -0.08 -0.09 0.07 0.14 0.10 0.21 0.02 -0.03 0.04 14 1 0.03 -0.22 -0.56 -0.19 -0.23 -0.59 -0.06 -0.06 -0.02 15 6 0.05 -0.02 0.01 -0.04 0.03 -0.02 0.13 0.11 0.16 16 1 0.41 0.23 0.34 -0.01 0.05 0.06 -0.41 -0.28 -0.42 17 8 0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.01 18 16 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2932 1313.5817 1330.6572 Red. masses -- 2.1582 2.4657 1.2070 Frc consts -- 2.1865 2.5067 1.2592 IR Inten -- 13.6368 7.6762 18.6997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.11 0.02 0.09 0.08 -0.01 -0.01 -0.02 2 6 0.10 -0.06 0.04 0.15 -0.10 0.07 -0.07 -0.01 -0.02 3 6 0.04 0.08 0.00 0.08 0.17 -0.01 0.03 -0.01 0.01 4 6 0.07 -0.03 0.16 -0.04 0.01 -0.09 0.01 0.00 0.01 5 1 -0.09 -0.04 -0.04 0.01 0.00 0.00 0.46 0.17 0.16 6 1 -0.07 0.62 0.14 0.01 -0.14 0.00 0.00 -0.04 -0.02 7 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.05 0.00 8 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.04 -0.01 0.01 9 1 -0.19 0.28 -0.34 0.15 -0.26 0.33 -0.01 0.02 -0.02 10 1 -0.16 -0.05 -0.03 -0.34 -0.12 -0.07 -0.39 -0.16 -0.08 11 1 -0.16 0.21 -0.09 -0.39 0.47 -0.18 -0.24 0.33 -0.12 12 1 -0.02 -0.29 0.04 0.00 -0.25 0.02 -0.01 0.57 -0.08 13 6 -0.05 -0.01 -0.08 -0.01 -0.08 0.04 -0.02 -0.01 -0.01 14 1 -0.10 0.00 0.00 -0.12 -0.11 -0.05 0.07 0.03 0.03 15 6 -0.03 0.10 0.02 -0.10 -0.04 -0.10 0.05 0.02 0.04 16 1 -0.16 0.00 -0.06 -0.12 -0.03 -0.02 -0.07 -0.05 -0.06 17 8 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1735 1734.1170 1790.7661 Red. masses -- 1.4344 8.5853 9.7844 Frc consts -- 1.5406 15.2112 18.4869 IR Inten -- 48.4096 12.5964 9.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.15 0.55 -0.12 -0.01 -0.02 0.00 2 6 0.07 -0.09 0.04 0.00 0.02 0.00 0.37 0.53 0.08 3 6 -0.01 0.11 -0.02 -0.01 -0.01 0.00 -0.24 0.00 -0.07 4 6 0.00 0.00 0.00 0.17 -0.52 0.21 0.00 0.01 0.00 5 1 0.47 0.17 0.16 0.00 -0.01 0.00 0.10 -0.25 0.08 6 1 -0.01 0.04 0.01 -0.11 0.02 -0.30 0.00 0.02 0.00 7 6 -0.05 -0.04 -0.01 0.00 -0.01 0.00 -0.28 -0.43 -0.06 8 6 -0.07 0.00 -0.02 0.01 0.00 0.00 0.20 -0.05 0.06 9 1 0.00 -0.01 0.00 -0.05 -0.22 -0.22 0.00 0.01 0.01 10 1 0.51 0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 0.03 11 1 0.22 -0.33 0.12 0.00 0.00 0.00 0.08 0.08 0.01 12 1 -0.02 0.37 -0.06 0.00 0.01 0.00 -0.26 0.01 -0.10 13 6 0.01 -0.02 0.01 -0.02 0.04 0.00 0.01 -0.01 0.01 14 1 -0.15 -0.06 -0.04 -0.07 -0.09 -0.19 -0.02 -0.03 0.01 15 6 -0.01 0.03 0.00 0.01 -0.05 0.01 -0.05 -0.02 -0.02 16 1 -0.16 -0.06 -0.07 -0.07 -0.08 -0.22 0.10 0.04 0.05 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.7630 2706.5022 2719.9093 Red. masses -- 9.9179 1.0677 1.0705 Frc consts -- 19.0331 4.6081 4.6661 IR Inten -- 0.7874 56.4242 41.9645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.09 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.60 -0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.10 0.01 0.00 0.00 0.00 0.06 -0.20 0.05 6 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.05 -0.03 0.10 7 6 -0.09 -0.16 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 8 6 -0.47 0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 10 1 -0.09 0.26 -0.07 0.03 -0.09 0.02 0.01 -0.02 0.00 11 1 -0.21 -0.19 -0.03 -0.05 -0.04 -0.01 -0.02 -0.02 0.00 12 1 -0.09 0.00 -0.03 0.01 0.00 0.00 0.17 0.01 0.07 13 6 -0.04 -0.02 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 14 1 0.09 0.02 0.02 -0.26 0.91 -0.27 0.01 -0.05 0.01 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 -0.06 0.02 16 1 0.03 0.05 0.01 -0.01 0.05 -0.02 -0.28 0.85 -0.30 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.8464 2728.9805 2756.4034 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7834 4.7977 4.8031 IR Inten -- 86.2867 70.4141 107.4978 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 -0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 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 0.03 0.01 5 1 -0.03 0.11 -0.03 0.17 -0.59 0.14 0.00 0.01 0.00 6 1 0.01 0.00 0.01 -0.02 0.01 -0.04 0.38 -0.22 0.79 7 6 0.01 -0.01 0.01 -0.06 0.04 -0.03 0.00 0.00 0.00 8 6 -0.03 -0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.33 -0.21 10 1 -0.22 0.61 -0.16 -0.05 0.13 -0.04 0.00 -0.01 0.00 11 1 0.55 0.43 0.07 0.11 0.08 0.01 0.00 0.00 0.00 12 1 -0.13 -0.01 -0.05 0.64 0.05 0.25 0.02 0.00 0.01 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.10 -0.03 -0.01 0.03 -0.01 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 16 1 -0.03 0.09 -0.03 0.08 -0.24 0.09 0.03 -0.09 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3740 2781.3015 2789.7914 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8986 4.8100 4.8372 IR Inten -- 153.6002 176.0389 145.3478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 0.03 -0.01 -0.11 0.32 -0.09 -0.21 0.58 -0.16 6 1 0.16 -0.09 0.34 0.01 -0.01 0.02 -0.02 0.01 -0.05 7 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 8 6 -0.01 0.00 0.00 0.05 -0.02 0.02 -0.03 0.01 -0.01 9 1 0.08 0.76 0.49 0.01 0.06 0.04 -0.01 -0.06 -0.04 10 1 0.02 -0.07 0.02 -0.17 0.59 -0.15 0.09 -0.31 0.08 11 1 0.06 0.05 0.01 -0.45 -0.40 -0.05 0.25 0.21 0.03 12 1 0.03 0.00 0.01 0.29 0.00 0.12 0.56 0.00 0.22 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.05 -0.02 -0.01 0.03 -0.01 0.01 -0.02 0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.06 0.02 0.00 0.01 0.00 -0.01 0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.962391841.523922089.20238 X 0.99940 0.01033 0.03313 Y -0.01007 0.99992 -0.00782 Z -0.03321 0.00748 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07990 0.04703 0.04146 Rotational constants (GHZ): 1.66495 0.98003 0.86384 Zero-point vibrational energy 353080.2 (Joules/Mol) 84.38820 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.66 165.09 249.07 312.37 415.03 (Kelvin) 432.19 502.18 521.31 567.42 641.29 676.71 762.09 805.72 876.96 885.31 905.57 1006.40 1083.12 1179.28 1210.17 1237.75 1338.19 1363.59 1388.97 1477.84 1482.36 1498.83 1538.63 1549.20 1562.94 1604.75 1649.69 1715.59 1724.07 1769.72 1817.08 1886.66 1889.95 1914.52 1942.60 2495.00 2576.51 2596.65 3894.05 3913.34 3919.00 3926.39 3965.84 3990.26 4001.67 4013.88 Zero-point correction= 0.134481 (Hartree/Particle) Thermal correction to Energy= 0.144076 Thermal correction to Enthalpy= 0.145020 Thermal correction to Gibbs Free Energy= 0.099696 Sum of electronic and zero-point Energies= 0.100393 Sum of electronic and thermal Energies= 0.109988 Sum of electronic and thermal Enthalpies= 0.110932 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.984 95.391 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.631 32.022 24.314 Vibration 1 0.597 1.973 4.405 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.968 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138962D-45 -45.857104 -105.589883 Total V=0 0.999544D+16 15.999802 36.840905 Vib (Bot) 0.222049D-59 -59.653550 -137.357376 Vib (Bot) 1 0.335038D+01 0.525094 1.209073 Vib (Bot) 2 0.178309D+01 0.251172 0.578345 Vib (Bot) 3 0.116295D+01 0.065561 0.150960 Vib (Bot) 4 0.912182D+00 -0.039918 -0.091916 Vib (Bot) 5 0.663494D+00 -0.178163 -0.410236 Vib (Bot) 6 0.632966D+00 -0.198619 -0.457338 Vib (Bot) 7 0.528928D+00 -0.276603 -0.636902 Vib (Bot) 8 0.505078D+00 -0.296642 -0.683043 Vib (Bot) 9 0.453796D+00 -0.343139 -0.790107 Vib (Bot) 10 0.386077D+00 -0.413326 -0.951718 Vib (Bot) 11 0.358522D+00 -0.445484 -1.025765 Vib (Bot) 12 0.302024D+00 -0.519958 -1.197247 Vib (Bot) 13 0.277536D+00 -0.556681 -1.281804 Vib (Bot) 14 0.242579D+00 -0.615147 -1.416429 Vib (Bot) 15 0.238840D+00 -0.621893 -1.431962 Vib (V=0) 0.159718D+03 2.203355 5.073413 Vib (V=0) 1 0.388748D+01 0.589668 1.357761 Vib (V=0) 2 0.235186D+01 0.371412 0.855207 Vib (V=0) 3 0.176588D+01 0.246961 0.568650 Vib (V=0) 4 0.154023D+01 0.187585 0.431931 Vib (V=0) 5 0.133080D+01 0.124112 0.285778 Vib (V=0) 6 0.130663D+01 0.116151 0.267449 Vib (V=0) 7 0.122785D+01 0.089145 0.205264 Vib (V=0) 8 0.121071D+01 0.083039 0.191204 Vib (V=0) 9 0.117523D+01 0.070122 0.161461 Vib (V=0) 10 0.113171D+01 0.053735 0.123728 Vib (V=0) 11 0.111525D+01 0.047374 0.109083 Vib (V=0) 12 0.108414D+01 0.035085 0.080786 Vib (V=0) 13 0.107186D+01 0.030139 0.069397 Vib (V=0) 14 0.105574D+01 0.023556 0.054240 Vib (V=0) 15 0.105412D+01 0.022888 0.052702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731025D+06 5.863932 13.502203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013746 0.000036007 0.000054213 2 6 -0.000026674 0.000014912 -0.000017474 3 6 0.000022578 0.000022123 -0.000029163 4 6 0.000049023 -0.000015609 -0.000035939 5 1 -0.000012894 0.000002483 -0.000026509 6 1 -0.000001551 0.000010486 -0.000004295 7 6 0.000007765 -0.000041875 0.000086688 8 6 -0.000041416 -0.000058648 0.000035491 9 1 -0.000002993 0.000004334 0.000005009 10 1 0.000004379 -0.000016082 0.000001610 11 1 0.000028816 0.000000937 -0.000010424 12 1 0.000006587 0.000011184 -0.000035760 13 6 -0.000043708 -0.000042384 0.000010479 14 1 -0.000027633 0.000015845 -0.000002632 15 6 0.000045051 0.000051906 -0.000041719 16 1 0.000007474 0.000020953 0.000010458 17 8 -0.000025778 0.000014297 0.000034784 18 16 0.000048298 -0.000095297 -0.000023508 19 8 -0.000023575 0.000064428 -0.000011308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095297 RMS 0.000032903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076343 RMS 0.000020157 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02927 Eigenvalues --- 0.03437 0.03845 0.04408 0.04494 0.04930 Eigenvalues --- 0.05571 0.05670 0.08163 0.08477 0.08556 Eigenvalues --- 0.08652 0.09525 0.09725 0.09956 0.10556 Eigenvalues --- 0.10639 0.10684 0.13681 0.14405 0.14869 Eigenvalues --- 0.15876 0.16366 0.19896 0.25076 0.25900 Eigenvalues --- 0.26171 0.26822 0.26904 0.27139 0.27829 Eigenvalues --- 0.28046 0.28223 0.30538 0.32654 0.34453 Eigenvalues --- 0.36088 0.43419 0.48650 0.64692 0.77172 Eigenvalues --- 0.78137 Angle between quadratic step and forces= 57.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050101 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53830 -0.00004 0.00000 -0.00007 -0.00007 2.53823 R2 2.04813 -0.00001 0.00000 -0.00002 -0.00002 2.04811 R3 2.82298 -0.00001 0.00000 0.00000 0.00000 2.82298 R4 2.80700 -0.00002 0.00000 -0.00008 -0.00008 2.80692 R5 2.52444 0.00000 0.00000 0.00001 0.00001 2.52445 R6 2.84740 -0.00007 0.00000 -0.00011 -0.00011 2.84728 R7 2.51890 -0.00008 0.00000 -0.00010 -0.00010 2.51880 R8 2.89123 0.00004 0.00000 0.00012 0.00012 2.89135 R9 2.04075 0.00000 0.00000 0.00002 0.00002 2.04077 R10 2.84939 -0.00004 0.00000 -0.00003 -0.00003 2.84936 R11 2.04057 -0.00001 0.00000 -0.00006 -0.00006 2.04051 R12 2.04224 0.00002 0.00000 0.00010 0.00010 2.04233 R13 2.04364 -0.00002 0.00000 -0.00005 -0.00005 2.04359 R14 2.04376 0.00003 0.00000 0.00013 0.00013 2.04388 R15 2.09373 0.00003 0.00000 0.00010 0.00010 2.09383 R16 2.73379 0.00002 0.00000 -0.00005 -0.00005 2.73373 R17 2.08748 -0.00001 0.00000 -0.00002 -0.00002 2.08746 R18 3.55473 -0.00002 0.00000 -0.00029 -0.00029 3.55444 R19 3.20634 0.00001 0.00000 0.00037 0.00037 3.20672 R20 2.75197 -0.00003 0.00000 -0.00002 -0.00002 2.75194 A1 2.18574 -0.00002 0.00000 -0.00006 -0.00006 2.18568 A2 2.02697 0.00002 0.00000 0.00001 0.00001 2.02699 A3 2.06976 0.00000 0.00000 0.00006 0.00006 2.06983 A4 2.17871 0.00005 0.00000 0.00027 0.00027 2.17898 A5 1.96580 -0.00001 0.00000 -0.00001 -0.00001 1.96579 A6 2.13861 -0.00004 0.00000 -0.00026 -0.00026 2.13835 A7 2.19312 -0.00003 0.00000 -0.00016 -0.00016 2.19296 A8 1.95360 0.00001 0.00000 0.00005 0.00005 1.95365 A9 2.13644 0.00002 0.00000 0.00011 0.00011 2.13655 A10 2.19463 0.00001 0.00000 0.00004 0.00004 2.19467 A11 2.00906 0.00000 0.00000 0.00003 0.00003 2.00909 A12 2.07910 0.00000 0.00000 -0.00007 -0.00007 2.07902 A13 2.15881 0.00000 0.00000 0.00003 0.00003 2.15884 A14 2.15429 0.00000 0.00000 -0.00003 -0.00004 2.15426 A15 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A16 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A17 2.15698 0.00000 0.00000 -0.00002 -0.00002 2.15696 A18 1.97217 0.00001 0.00000 0.00002 0.00002 1.97219 A19 1.89186 -0.00003 0.00000 -0.00021 -0.00021 1.89165 A20 1.99782 0.00002 0.00000 0.00012 0.00012 1.99794 A21 1.85262 0.00000 0.00000 -0.00005 -0.00005 1.85256 A22 2.00665 0.00000 0.00000 -0.00011 -0.00011 2.00654 A23 1.90209 0.00002 0.00000 0.00026 0.00026 1.90235 A24 1.80284 0.00000 0.00000 0.00003 0.00003 1.80287 A25 1.94069 0.00000 0.00000 -0.00005 -0.00005 1.94064 A26 1.97843 0.00001 0.00000 0.00017 0.00017 1.97860 A27 1.82098 -0.00001 0.00000 -0.00019 -0.00019 1.82079 A28 1.98318 -0.00001 0.00000 -0.00013 -0.00013 1.98305 A29 1.79807 0.00002 0.00000 0.00031 0.00031 1.79838 A30 1.92664 -0.00001 0.00000 -0.00011 -0.00011 1.92654 A31 2.04373 -0.00003 0.00000 -0.00020 -0.00020 2.04353 A32 1.68742 0.00001 0.00000 0.00007 0.00007 1.68749 A33 1.86082 0.00003 0.00000 0.00049 0.00049 1.86131 A34 1.94872 -0.00005 0.00000 -0.00135 -0.00135 1.94736 D1 -0.00846 0.00000 0.00000 0.00030 0.00030 -0.00817 D2 3.10250 -0.00001 0.00000 0.00002 0.00002 3.10252 D3 -3.10897 -0.00001 0.00000 -0.00005 -0.00005 -3.10901 D4 0.00200 -0.00002 0.00000 -0.00033 -0.00033 0.00167 D5 -0.88468 0.00000 0.00000 0.00009 0.00009 -0.88459 D6 3.13884 0.00000 0.00000 0.00017 0.00017 3.13901 D7 1.04210 0.00001 0.00000 0.00034 0.00034 1.04244 D8 2.29513 -0.00001 0.00000 -0.00022 -0.00022 2.29490 D9 0.03546 -0.00001 0.00000 -0.00014 -0.00014 0.03532 D10 -2.06127 0.00000 0.00000 0.00002 0.00002 -2.06125 D11 0.12933 0.00000 0.00000 -0.00021 -0.00021 0.12912 D12 -3.02008 0.00000 0.00000 -0.00027 -0.00027 -3.02035 D13 -3.02491 0.00000 0.00000 -0.00003 -0.00003 -3.02493 D14 0.10887 0.00000 0.00000 -0.00008 -0.00008 0.10879 D15 -3.13628 0.00003 0.00000 0.00058 0.00058 -3.13570 D16 -0.00143 -0.00002 0.00000 -0.00051 -0.00051 -0.00194 D17 0.01916 0.00002 0.00000 0.00038 0.00038 0.01953 D18 -3.12918 -0.00003 0.00000 -0.00071 -0.00071 -3.12989 D19 0.78894 -0.00001 0.00000 0.00010 0.00010 0.78904 D20 3.04609 0.00000 0.00000 0.00018 0.00018 3.04627 D21 -1.15252 0.00000 0.00000 0.00018 0.00018 -1.15233 D22 -2.36497 0.00000 0.00000 0.00029 0.00029 -2.36468 D23 -0.10781 0.00000 0.00000 0.00037 0.00037 -0.10745 D24 1.97676 0.00000 0.00000 0.00037 0.00037 1.97713 D25 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D26 0.00119 0.00000 0.00000 -0.00011 -0.00011 0.00107 D27 0.01056 0.00000 0.00000 -0.00006 -0.00006 0.01050 D28 -3.13182 0.00000 0.00000 -0.00006 -0.00006 -3.13187 D29 -0.94707 0.00000 0.00000 -0.00004 -0.00004 -0.94712 D30 3.07063 0.00001 0.00000 0.00019 0.00019 3.07082 D31 1.09402 0.00000 0.00000 0.00012 0.00012 1.09414 D32 2.18700 -0.00001 0.00000 -0.00010 -0.00010 2.18690 D33 -0.07849 0.00000 0.00000 0.00014 0.00014 -0.07835 D34 -2.05510 0.00000 0.00000 0.00007 0.00007 -2.05503 D35 0.91294 0.00000 0.00000 0.00025 0.00025 0.91319 D36 -3.10967 0.00000 0.00000 0.00014 0.00014 -3.10953 D37 -1.09608 0.00001 0.00000 0.00029 0.00029 -1.09579 D38 -2.25711 -0.00001 0.00000 -0.00001 -0.00001 -2.25712 D39 0.00347 -0.00001 0.00000 -0.00012 -0.00012 0.00335 D40 2.01706 0.00000 0.00000 0.00003 0.00003 2.01709 D41 -1.10877 0.00001 0.00000 -0.00038 -0.00038 -1.10916 D42 0.92545 -0.00001 0.00000 -0.00053 -0.00053 0.92492 D43 3.06673 -0.00001 0.00000 -0.00051 -0.00051 3.06622 D44 -1.00739 0.00001 0.00000 -0.00040 -0.00040 -1.00780 D45 0.99979 -0.00004 0.00000 -0.00170 -0.00170 0.99809 D46 1.02132 0.00001 0.00000 -0.00040 -0.00040 1.02091 D47 3.02850 -0.00003 0.00000 -0.00171 -0.00171 3.02680 D48 -3.13857 0.00001 0.00000 -0.00043 -0.00043 -3.13900 D49 -1.13138 -0.00003 0.00000 -0.00173 -0.00173 -1.13311 D50 0.06770 0.00001 0.00000 0.00057 0.00057 0.06828 D51 -1.86741 -0.00002 0.00000 0.00038 0.00038 -1.86703 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003230 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.246431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-5.2568060156,-1.3275480041,0.451189481|C,-3 .1077720555,-0.1111113614,0.6283756809|C,-3.888410666,1.1445176464,0.4 855186088|C,-5.960727591,-0.1849829883,0.3941751443|H,-1.2593373712,-1 .1616122209,0.4532416281|H,-5.5871371247,-2.2853463136,0.0662562236|C, -1.8080213442,-0.2376714945,0.3469538209|C,-3.4483215065,2.2743225412, -0.0682038589|H,-6.9397158049,-0.0685013416,-0.0465468549|H,-4.0487492 487,3.1698797304,-0.1518530041|H,-2.4549988482,2.3916376545,-0.4795557 242|H,-1.1958653038,0.5749244861,-0.0175658326|C,-5.3041915899,1.00439 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 14:28:05 2017.