Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9024. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise3\exoDAprod\A2.chk Default route: MaxDisk=10GB --------------------------------- # opt freq rpm6 geom=connectivity --------------------------------- 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=1,116=1/1,2,3; 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=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.75516 0.54724 -0.47433 C 1.66602 1.37954 -0.20932 C 0.48823 0.84893 0.33244 C 0.39914 -0.52859 0.6128 C 1.50715 -1.3552 0.35946 C 2.67596 -0.81931 -0.18313 H -0.35399 2.76329 0.64745 H 3.66643 0.9616 -0.90162 H 1.73416 2.44571 -0.42303 C -0.67223 1.74193 0.66818 C -0.8619 -1.11216 1.1327 H 1.45263 -2.41977 0.57916 H 3.52867 -1.4673 -0.38179 H -0.6578 -2.06369 1.57751 H -1.28144 -0.45748 1.86774 H -1.03627 1.50154 1.64521 O -1.83478 1.20593 -0.25789 S -1.86938 -0.46559 -0.22488 O -1.14475 -0.89893 -1.4431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4008 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.5023 estimate D2E/DX2 ! ! R8 R(4,5) 1.4054 estimate D2E/DX2 ! ! R9 R(4,11) 1.4836 estimate D2E/DX2 ! ! R10 R(5,6) 1.3956 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.07 estimate D2E/DX2 ! ! R15 R(10,17) 1.58 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.07 estimate D2E/DX2 ! ! R18 R(11,18) 1.81 estimate D2E/DX2 ! ! R19 R(17,18) 1.6722 estimate D2E/DX2 ! ! R20 R(18,19) 1.4822 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8994 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0464 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0533 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2327 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8254 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9418 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0393 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.7146 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2079 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3043 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.5429 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1287 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2994 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9615 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.7372 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.215 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9105 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.8744 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.4712 estimate D2E/DX2 ! ! A20 A(3,10,16) 109.4712 estimate D2E/DX2 ! ! A21 A(3,10,17) 103.6347 estimate D2E/DX2 ! ! A22 A(7,10,16) 109.4712 estimate D2E/DX2 ! ! A23 A(7,10,17) 122.0936 estimate D2E/DX2 ! ! A24 A(16,10,17) 102.0429 estimate D2E/DX2 ! ! A25 A(4,11,14) 109.4713 estimate D2E/DX2 ! ! A26 A(4,11,15) 109.4712 estimate D2E/DX2 ! ! A27 A(4,11,18) 94.0003 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.4712 estimate D2E/DX2 ! ! A29 A(14,11,18) 137.3612 estimate D2E/DX2 ! ! A30 A(15,11,18) 94.4981 estimate D2E/DX2 ! ! A31 A(10,17,18) 110.0451 estimate D2E/DX2 ! ! A32 A(11,18,17) 111.1224 estimate D2E/DX2 ! ! A33 A(11,18,19) 103.8807 estimate D2E/DX2 ! ! A34 A(17,18,19) 105.4203 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.7576 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.1124 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.5829 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.5471 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6159 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.47 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7246 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1894 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.036 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.7709 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8338 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.0989 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8205 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -177.3977 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -176.9485 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8333 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -13.1215 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -133.1215 estimate D2E/DX2 ! ! D19 D(2,3,10,17) 118.6096 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 164.6321 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 44.6321 estimate D2E/DX2 ! ! D22 D(4,3,10,17) -63.6369 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.9638 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.536 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.2619 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.2384 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.7034 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -41.7033 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 54.5031 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 20.0932 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 140.0932 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -123.7004 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.25 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.6641 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.7513 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1627 estimate D2E/DX2 ! ! D37 D(3,10,17,18) 44.1923 estimate D2E/DX2 ! ! D38 D(7,10,17,18) 168.0407 estimate D2E/DX2 ! ! D39 D(16,10,17,18) -69.5401 estimate D2E/DX2 ! ! D40 D(4,11,18,17) -61.5829 estimate D2E/DX2 ! ! D41 D(4,11,18,19) 51.315 estimate D2E/DX2 ! ! D42 D(14,11,18,17) 173.7194 estimate D2E/DX2 ! ! D43 D(14,11,18,19) -73.3828 estimate D2E/DX2 ! ! D44 D(15,11,18,17) 48.3355 estimate D2E/DX2 ! ! D45 D(15,11,18,19) 161.2334 estimate D2E/DX2 ! ! D46 D(10,17,18,11) 13.6652 estimate D2E/DX2 ! ! D47 D(10,17,18,19) -98.2566 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755160 0.547238 -0.474332 2 6 0 1.666023 1.379543 -0.209321 3 6 0 0.488229 0.848933 0.332441 4 6 0 0.399135 -0.528594 0.612796 5 6 0 1.507148 -1.355196 0.359457 6 6 0 2.675959 -0.819307 -0.183128 7 1 0 -0.353992 2.763294 0.647445 8 1 0 3.666431 0.961596 -0.901617 9 1 0 1.734161 2.445711 -0.423028 10 6 0 -0.672231 1.741926 0.668177 11 6 0 -0.861901 -1.112164 1.132703 12 1 0 1.452626 -2.419771 0.579158 13 1 0 3.528673 -1.467303 -0.381788 14 1 0 -0.657797 -2.063685 1.577505 15 1 0 -1.281443 -0.457479 1.867735 16 1 0 -1.036269 1.501536 1.645208 17 8 0 -1.834776 1.205925 -0.257886 18 16 0 -1.869381 -0.465593 -0.224880 19 8 0 -1.144749 -0.898926 -1.443103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.425052 1.400804 0.000000 4 C 2.808935 2.433489 1.408587 0.000000 5 C 2.423220 2.797775 2.428397 1.405398 0.000000 6 C 1.399471 2.419834 2.799107 2.429390 1.395598 7 H 3.979462 2.594085 2.115028 3.377118 4.528658 8 H 1.088430 2.157681 3.411240 3.897350 3.408861 9 H 2.156217 1.089508 2.161661 3.420777 3.887250 10 C 3.805209 2.523639 1.502272 2.511206 3.799627 11 C 4.291772 3.794737 2.511806 1.483600 2.503870 12 H 3.407283 3.886132 3.416922 2.165069 1.088375 13 H 2.159922 3.406427 3.888364 3.415316 2.156056 14 H 4.761851 4.522025 3.368517 2.098636 2.583135 15 H 4.773772 4.046772 2.682458 2.098636 3.295002 16 H 4.447254 3.279717 2.115028 2.692153 4.035225 17 O 4.642007 3.505438 2.423279 2.959223 4.255457 18 S 4.740721 3.987963 2.756249 2.419057 3.540309 19 O 4.270737 3.822836 2.978957 2.597584 3.238821 6 7 8 9 10 6 C 0.000000 7 H 4.765027 0.000000 8 H 2.160758 4.670065 0.000000 9 H 3.406593 2.367943 2.483005 0.000000 10 C 4.300583 1.069999 4.679440 2.734367 0.000000 11 C 3.785978 3.938607 5.380031 4.671008 2.897859 12 H 2.153859 5.489326 4.304332 4.975596 4.673614 13 H 1.089259 5.833726 2.487720 4.305073 5.389728 14 H 3.970168 4.925143 5.830722 5.482540 3.912769 15 H 4.471911 3.566883 5.845044 4.771789 2.578267 16 H 4.744445 1.747303 5.375243 3.583901 1.070000 17 O 4.945087 2.331897 5.544129 3.781753 1.580000 18 S 4.559273 3.671929 5.756740 4.636860 2.665307 19 O 4.023889 4.290401 5.186733 4.529379 3.413924 11 12 13 14 15 11 C 0.000000 12 H 2.715379 0.000000 13 H 4.657998 2.478020 0.000000 14 H 1.070000 2.361648 4.660583 0.000000 15 H 1.070000 3.603631 5.405304 1.747302 0.000000 16 H 2.669175 4.765261 5.810457 3.585893 1.986799 17 O 2.872936 4.965212 5.994004 3.929923 2.755241 18 S 1.810000 3.937133 5.492452 2.696373 2.173655 19 O 2.600048 3.626137 4.826004 3.273814 3.342934 16 17 18 19 16 H 0.000000 17 O 2.084890 0.000000 18 S 2.839173 1.672202 0.000000 19 O 3.913010 2.512225 1.482207 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748624 0.530226 -0.465544 2 6 0 1.658849 1.367930 -0.220955 3 6 0 0.475073 0.846482 0.316649 4 6 0 0.380571 -0.527235 0.613446 5 6 0 1.489127 -1.359127 0.380629 6 6 0 2.663939 -0.832393 -0.157946 7 1 0 -0.366006 2.766299 0.599898 8 1 0 3.664606 0.937392 -0.889658 9 1 0 1.731143 2.431192 -0.447396 10 6 0 -0.686540 1.745898 0.630541 11 6 0 -0.886354 -1.101750 1.129102 12 1 0 1.430398 -2.420747 0.613167 13 1 0 3.517080 -1.484506 -0.340664 14 1 0 -0.688284 -2.048003 1.587657 15 1 0 -1.311211 -0.437056 1.851998 16 1 0 -1.059957 1.518523 1.607148 17 8 0 -1.841715 1.200580 -0.299296 18 16 0 -1.880088 -0.470320 -0.245631 19 8 0 -1.145296 -0.920351 -1.451653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8672088 0.9091643 0.7539762 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 350.1556173993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161287534046E-01 A.U. after 20 cycles NFock= 19 Conv=0.55D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.17649 -1.09824 -1.04659 -1.00865 -0.98046 Alpha occ. eigenvalues -- -0.91331 -0.87867 -0.79583 -0.77887 -0.72054 Alpha occ. eigenvalues -- -0.63931 -0.62597 -0.61956 -0.58262 -0.54818 Alpha occ. eigenvalues -- -0.54147 -0.53775 -0.52921 -0.50649 -0.49862 Alpha occ. eigenvalues -- -0.47323 -0.45886 -0.44864 -0.44507 -0.40546 Alpha occ. eigenvalues -- -0.39687 -0.36083 -0.35404 -0.31504 Alpha virt. eigenvalues -- -0.00778 0.00301 0.00896 0.02906 0.04491 Alpha virt. eigenvalues -- 0.08166 0.10153 0.11394 0.12911 0.15045 Alpha virt. eigenvalues -- 0.16526 0.17286 0.17448 0.17808 0.18652 Alpha virt. eigenvalues -- 0.19001 0.19749 0.20113 0.20589 0.20968 Alpha virt. eigenvalues -- 0.21311 0.21833 0.22016 0.22389 0.22685 Alpha virt. eigenvalues -- 0.23147 0.23748 0.26663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.091890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.923699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176872 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096429 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849289 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848243 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853115 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.016302 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.624242 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844801 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854178 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.785604 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826777 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.882222 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.555872 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.770623 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.684158 Mulliken charges: 1 1 C -0.173087 2 C -0.091890 3 C -0.142596 4 C 0.076301 5 C -0.176872 6 C -0.096429 7 H 0.150711 8 H 0.151757 9 H 0.146885 10 C -0.016302 11 C -0.624242 12 H 0.155199 13 H 0.145822 14 H 0.214396 15 H 0.173223 16 H 0.117778 17 O -0.555872 18 S 1.229377 19 O -0.684158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021330 2 C 0.054995 3 C -0.142596 4 C 0.076301 5 C -0.021674 6 C 0.049393 10 C 0.252188 11 C -0.236623 17 O -0.555872 18 S 1.229377 19 O -0.684158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1521 Y= 0.9356 Z= 4.9573 Tot= 5.0471 N-N= 3.501556173993D+02 E-N=-6.284465412899D+02 KE=-3.452718536450D+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 -0.000090557 0.001473496 0.000731260 2 6 0.001735223 -0.000421081 -0.001278618 3 6 0.006620664 0.006698625 0.004680974 4 6 0.030562530 -0.004143629 0.006139936 5 6 0.002607060 0.000065730 -0.000567693 6 6 -0.000735458 -0.000700227 0.000259369 7 1 -0.017608324 0.015535173 -0.016964915 8 1 -0.000110780 -0.000048227 -0.000252939 9 1 -0.000302141 -0.000032744 -0.000803085 10 6 -0.014436806 -0.046426011 -0.032597435 11 6 0.022753626 0.039821094 0.001408065 12 1 -0.000422109 -0.000308933 -0.000525672 13 1 0.000028778 -0.000138951 -0.000248649 14 1 -0.016288434 -0.017765919 -0.007614578 15 1 -0.005791858 0.003168485 0.036356614 16 1 -0.010734230 0.003553610 0.017970887 17 8 0.050821313 0.032409942 0.050642490 18 16 -0.035915815 -0.033249157 -0.063172266 19 8 -0.012692682 0.000508724 0.005836254 ------------------------------------------------------------------- Cartesian Forces: Max 0.063172266 RMS 0.019965928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050795630 RMS 0.012278715 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00886 0.01291 0.01529 0.01675 0.01952 Eigenvalues --- 0.02073 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.03760 0.05962 0.06002 0.07001 Eigenvalues --- 0.08253 0.09093 0.09686 0.10291 0.11097 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16971 Eigenvalues --- 0.18390 0.21904 0.21999 0.22684 0.23112 Eigenvalues --- 0.24599 0.24997 0.25206 0.30774 0.32935 Eigenvalues --- 0.34870 0.34898 0.34995 0.35001 0.37176 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40453 Eigenvalues --- 0.41502 0.44198 0.45286 0.45847 0.46181 Eigenvalues --- 0.82885 RFO step: Lambda=-6.00272164D-02 EMin= 8.86028877D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.05576751 RMS(Int)= 0.00253388 Iteration 2 RMS(Cart)= 0.00272672 RMS(Int)= 0.00088574 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00088572 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63831 0.00021 0.00000 0.00038 0.00039 2.63870 R2 2.64462 0.00260 0.00000 0.00369 0.00372 2.64834 R3 2.05683 -0.00001 0.00000 -0.00002 -0.00002 2.05681 R4 2.64714 0.00075 0.00000 0.00089 0.00088 2.64802 R5 2.05887 0.00011 0.00000 0.00018 0.00018 2.05905 R6 2.66184 -0.00336 0.00000 -0.00245 -0.00288 2.65896 R7 2.83888 0.00204 0.00000 0.00583 0.00569 2.84457 R8 2.65582 0.00070 0.00000 0.00087 0.00086 2.65668 R9 2.80360 0.02156 0.00000 0.03814 0.03791 2.84150 R10 2.63730 0.00037 0.00000 0.00061 0.00062 2.63792 R11 2.05673 0.00022 0.00000 0.00037 0.00037 2.05710 R12 2.05840 0.00015 0.00000 0.00026 0.00026 2.05866 R13 2.02201 0.00992 0.00000 0.01594 0.01594 2.03794 R14 2.02201 0.01926 0.00000 0.03094 0.03094 2.05295 R15 2.98577 -0.04955 0.00000 -0.10830 -0.10829 2.87748 R16 2.02201 0.00953 0.00000 0.01530 0.01530 2.03731 R17 2.02201 0.02918 0.00000 0.04688 0.04688 2.06889 R18 3.42041 0.03869 0.00000 0.08128 0.08156 3.50197 R19 3.16000 0.01294 0.00000 0.01738 0.01774 3.17775 R20 2.80096 -0.01115 0.00000 -0.00871 -0.00871 2.79225 A1 2.09264 0.00055 0.00000 0.00214 0.00210 2.09474 A2 2.09521 -0.00028 0.00000 -0.00107 -0.00107 2.09413 A3 2.09533 -0.00026 0.00000 -0.00102 -0.00102 2.09430 A4 2.09846 -0.00190 0.00000 -0.00457 -0.00463 2.09382 A5 2.09135 0.00096 0.00000 0.00233 0.00236 2.09371 A6 2.09338 0.00094 0.00000 0.00225 0.00228 2.09565 A7 2.09508 0.00108 0.00000 0.00186 0.00189 2.09697 A8 2.10687 0.00850 0.00000 0.01955 0.01972 2.12659 A9 2.08057 -0.00943 0.00000 -0.02028 -0.02096 2.05961 A10 2.08225 0.00234 0.00000 0.00474 0.00484 2.08709 A11 2.10387 -0.01518 0.00000 -0.03419 -0.03492 2.06895 A12 2.09664 0.01272 0.00000 0.02864 0.02888 2.12552 A13 2.09962 -0.00254 0.00000 -0.00603 -0.00611 2.09351 A14 2.09372 0.00109 0.00000 0.00242 0.00245 2.09618 A15 2.08981 0.00145 0.00000 0.00359 0.00362 2.09343 A16 2.09815 0.00048 0.00000 0.00201 0.00197 2.10012 A17 2.09283 -0.00023 0.00000 -0.00099 -0.00098 2.09185 A18 2.09220 -0.00025 0.00000 -0.00104 -0.00103 2.09117 A19 1.91063 0.00846 0.00000 0.04195 0.04229 1.95292 A20 1.91063 0.00711 0.00000 0.03755 0.03679 1.94742 A21 1.80877 0.01713 0.00000 0.04754 0.04736 1.85613 A22 1.91063 0.00028 0.00000 -0.00093 -0.00406 1.90658 A23 2.13094 -0.02526 0.00000 -0.10758 -0.10800 2.02294 A24 1.78098 -0.00552 0.00000 -0.00837 -0.01052 1.77046 A25 1.91063 -0.00078 0.00000 0.01846 0.02093 1.93156 A26 1.91063 0.00124 0.00000 0.01089 0.00775 1.91838 A27 1.64061 0.02495 0.00000 0.07605 0.07658 1.71719 A28 1.91063 -0.00275 0.00000 -0.02770 -0.02849 1.88214 A29 2.39741 -0.02993 0.00000 -0.11704 -0.11783 2.27958 A30 1.64930 0.01270 0.00000 0.06187 0.05975 1.70906 A31 1.92065 0.03136 0.00000 0.07696 0.07752 1.99817 A32 1.93945 -0.05080 0.00000 -0.11317 -0.11165 1.82780 A33 1.81306 0.01697 0.00000 0.04101 0.04160 1.85466 A34 1.83993 0.01263 0.00000 0.02629 0.02733 1.86726 D1 -0.01322 0.00150 0.00000 0.01098 0.01112 -0.00210 D2 3.12610 0.00150 0.00000 0.01397 0.01406 3.14016 D3 3.13431 0.00035 0.00000 0.00106 0.00113 3.13544 D4 -0.00955 0.00035 0.00000 0.00405 0.00406 -0.00548 D5 0.01075 0.00009 0.00000 -0.00120 -0.00117 0.00958 D6 -3.13234 -0.00118 0.00000 -0.00923 -0.00932 3.14152 D7 -3.13679 0.00124 0.00000 0.00873 0.00883 -3.12796 D8 0.00331 -0.00003 0.00000 0.00070 0.00068 0.00398 D9 0.00063 -0.00191 0.00000 -0.01101 -0.01119 -0.01056 D10 3.10269 0.00225 0.00000 0.02207 0.02227 3.12496 D11 -3.13869 -0.00191 0.00000 -0.01400 -0.01413 3.13036 D12 -0.03663 0.00224 0.00000 0.01908 0.01933 -0.01731 D13 0.01432 0.00077 0.00000 0.00135 0.00140 0.01572 D14 -3.09617 0.00512 0.00000 0.03087 0.03040 -3.06577 D15 -3.08833 -0.00373 0.00000 -0.03212 -0.03169 -3.12002 D16 0.08436 0.00062 0.00000 -0.00260 -0.00269 0.08167 D17 -0.22901 0.01153 0.00000 0.06194 0.06231 -0.16670 D18 -2.32341 0.00166 0.00000 0.01440 0.01449 -2.30892 D19 2.07013 -0.00253 0.00000 -0.01168 -0.01177 2.05836 D20 2.87337 0.01588 0.00000 0.09523 0.09557 2.96894 D21 0.77898 0.00601 0.00000 0.04769 0.04775 0.82673 D22 -1.11067 0.00182 0.00000 0.02161 0.02149 -1.08918 D23 -0.01682 0.00083 0.00000 0.00843 0.00855 -0.00827 D24 3.13349 0.00162 0.00000 0.01218 0.01234 -3.13735 D25 3.09380 -0.00401 0.00000 -0.02210 -0.02259 3.07121 D26 -0.03907 -0.00322 0.00000 -0.01835 -0.01880 -0.05786 D27 -2.82226 -0.01201 0.00000 -0.07203 -0.07105 -2.89330 D28 -0.72786 -0.01510 0.00000 -0.08798 -0.08837 -0.81623 D29 0.95126 0.00764 0.00000 0.00679 0.00629 0.95755 D30 0.35069 -0.00743 0.00000 -0.04183 -0.04092 0.30977 D31 2.44509 -0.01052 0.00000 -0.05778 -0.05824 2.38685 D32 -2.15898 0.01222 0.00000 0.03699 0.03642 -2.12256 D33 0.00436 -0.00127 0.00000 -0.00855 -0.00870 -0.00433 D34 -3.13573 0.00000 0.00000 -0.00052 -0.00055 -3.13628 D35 3.13725 -0.00205 0.00000 -0.01229 -0.01249 3.12476 D36 -0.00284 -0.00078 0.00000 -0.00427 -0.00434 -0.00718 D37 0.77130 0.00288 0.00000 0.00497 0.00609 0.77739 D38 2.93286 0.01225 0.00000 0.02977 0.02731 2.96017 D39 -1.21370 -0.00867 0.00000 -0.04888 -0.04693 -1.26063 D40 -1.07482 0.00046 0.00000 0.02029 0.01802 -1.05681 D41 0.89562 0.00203 0.00000 0.02333 0.02045 0.91606 D42 3.03198 -0.00732 0.00000 -0.01721 -0.01544 3.01654 D43 -1.28077 -0.00575 0.00000 -0.01417 -0.01301 -1.29378 D44 0.84361 0.00574 0.00000 0.04593 0.04739 0.89101 D45 2.81405 0.00731 0.00000 0.04896 0.04982 2.86388 D46 0.23850 -0.00174 0.00000 -0.01914 -0.01876 0.21974 D47 -1.71490 -0.00514 0.00000 -0.02948 -0.02927 -1.74417 Item Value Threshold Converged? Maximum Force 0.050796 0.000450 NO RMS Force 0.012279 0.000300 NO Maximum Displacement 0.340938 0.001800 NO RMS Displacement 0.056310 0.001200 NO Predicted change in Energy=-3.136374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791716 0.553220 -0.461989 2 6 0 1.701105 1.384994 -0.200302 3 6 0 0.528749 0.849756 0.349842 4 6 0 0.443007 -0.526935 0.627681 5 6 0 1.547046 -1.357517 0.367582 6 6 0 2.714828 -0.815783 -0.172249 7 1 0 -0.437011 2.761294 0.579815 8 1 0 3.700416 0.967635 -0.894633 9 1 0 1.762410 2.449475 -0.424710 10 6 0 -0.664166 1.710783 0.668379 11 6 0 -0.864201 -1.079566 1.124466 12 1 0 1.488619 -2.424426 0.575610 13 1 0 3.567292 -1.462258 -0.377564 14 1 0 -0.729796 -2.070229 1.527971 15 1 0 -1.258878 -0.442918 1.922912 16 1 0 -1.047047 1.510118 1.665046 17 8 0 -1.805148 1.201212 -0.201738 18 16 0 -1.952769 -0.473270 -0.247258 19 8 0 -1.325166 -0.927900 -1.505318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.422400 1.401270 0.000000 4 C 2.805450 2.433894 1.407062 0.000000 5 C 2.426584 2.804923 2.430904 1.405852 0.000000 6 C 1.401439 2.423188 2.797416 2.425797 1.395926 7 H 4.047916 2.659760 2.153963 3.404287 4.576694 8 H 1.088419 2.157204 3.409118 3.893828 3.411235 9 H 2.157925 1.089604 2.163551 3.421603 3.894521 10 C 3.815862 2.540719 1.505284 2.496972 3.793995 11 C 4.306804 3.796033 2.502526 1.503659 2.542487 12 H 3.411899 3.893440 3.419443 2.167139 1.088570 13 H 2.161203 3.408947 3.886807 3.412698 2.155831 14 H 4.821148 4.564512 3.390905 2.137228 2.653011 15 H 4.804930 4.075635 2.709459 2.140349 3.335978 16 H 4.491774 3.323781 2.156148 2.728731 4.078733 17 O 4.649600 3.511066 2.423806 2.954424 4.255399 18 S 4.859005 4.099530 2.874867 2.551106 3.661779 19 O 4.497884 4.026271 3.168387 2.799445 3.455709 6 7 8 9 10 6 C 0.000000 7 H 4.826506 0.000000 8 H 2.161898 4.744419 0.000000 9 H 3.410681 2.437981 2.484461 0.000000 10 C 4.302068 1.078432 4.695195 2.762024 0.000000 11 C 3.815823 3.902735 5.394768 4.664029 2.834445 12 H 2.156529 5.531705 4.308102 4.983023 4.662944 13 H 1.089395 5.898255 2.487863 4.308303 5.391421 14 H 4.041017 4.932376 5.892742 5.518313 3.878048 15 H 4.507667 3.570203 5.875612 4.796399 2.562414 16 H 4.789276 1.765024 5.420761 3.625261 1.086375 17 O 4.949678 2.217314 5.553908 3.786205 1.522697 18 S 4.680748 3.666602 5.869737 4.730379 2.696103 19 O 4.255725 4.329752 5.405780 4.701861 3.482029 11 12 13 14 15 11 C 0.000000 12 H 2.765077 0.000000 13 H 4.694751 2.480966 0.000000 14 H 1.078098 2.440043 4.739795 0.000000 15 H 1.094808 3.645591 5.442716 1.756145 0.000000 16 H 2.651815 4.805945 5.856569 3.596988 1.981343 17 O 2.801097 4.959679 5.999008 3.853648 2.741480 18 S 1.853160 4.040702 5.609470 2.682794 2.278606 19 O 2.674184 3.806210 5.049110 3.295486 3.462999 16 17 18 19 16 H 0.000000 17 O 2.038388 0.000000 18 S 2.900184 1.681592 0.000000 19 O 4.009051 2.542207 1.477596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799350 0.474652 -0.510298 2 6 0 1.727921 1.338127 -0.273210 3 6 0 0.549054 0.848521 0.304817 4 6 0 0.437342 -0.514551 0.635541 5 6 0 1.522233 -1.377053 0.399905 6 6 0 2.696737 -0.880470 -0.168033 7 1 0 -0.375773 2.786964 0.468184 8 1 0 3.713042 0.853461 -0.964531 9 1 0 1.809235 2.391817 -0.538469 10 6 0 -0.623632 1.745496 0.598282 11 6 0 -0.877100 -1.020775 1.161819 12 1 0 1.443623 -2.433851 0.648871 13 1 0 3.534277 -1.551757 -0.354260 14 1 0 -0.759901 -1.997954 1.601910 15 1 0 -1.252712 -0.346226 1.938030 16 1 0 -1.003039 1.590806 1.604430 17 8 0 -1.781262 1.226911 -0.244076 18 16 0 -1.963336 -0.444682 -0.224691 19 8 0 -1.354588 -0.959664 -1.468681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8575080 0.8659767 0.7271689 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 347.7230460352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.010379 -0.009987 0.011265 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.483278447900E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9986 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 -0.000537998 0.000116560 0.000642314 2 6 0.000310342 -0.000361359 0.000371804 3 6 0.000818367 0.006587697 0.004282291 4 6 0.004560523 -0.009068503 0.004896094 5 6 -0.001157098 0.000971021 0.000751664 6 6 -0.000943546 0.000356176 0.000101954 7 1 -0.011965652 0.008448132 -0.013288318 8 1 -0.000042184 -0.000122615 -0.000033594 9 1 -0.000332106 -0.000263241 -0.000372054 10 6 -0.011696213 -0.033763680 -0.020981297 11 6 0.020833737 0.038035359 -0.006267645 12 1 -0.000387508 0.000224138 -0.000254424 13 1 0.000011825 0.000054988 -0.000054021 14 1 -0.012792207 -0.010429231 -0.009286849 15 1 -0.000320222 -0.002800704 0.017745071 16 1 -0.001986917 0.003526284 0.012820696 17 8 0.033375586 0.021392680 0.030135609 18 16 -0.008552699 -0.024358893 -0.032858947 19 8 -0.009196031 0.001455190 0.011649651 ------------------------------------------------------------------- Cartesian Forces: Max 0.038035359 RMS 0.012932828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034814572 RMS 0.006918961 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.22D-02 DEPred=-3.14D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1230D+00 Trust test= 1.03D+00 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.01267 0.01508 0.01677 0.01924 Eigenvalues --- 0.02074 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04173 0.05886 0.06311 0.07454 Eigenvalues --- 0.08031 0.08671 0.09281 0.10735 0.11236 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16041 Eigenvalues --- 0.18128 0.20443 0.22000 0.22600 0.22868 Eigenvalues --- 0.23246 0.24609 0.27204 0.30776 0.34869 Eigenvalues --- 0.34898 0.34995 0.34999 0.35628 0.36974 Eigenvalues --- 0.37230 0.37230 0.37254 0.39661 0.40433 Eigenvalues --- 0.41583 0.44273 0.45544 0.45855 0.46190 Eigenvalues --- 0.82890 RFO step: Lambda=-1.88475551D-02 EMin= 8.73552946D-03 Quartic linear search produced a step of 1.30999. Iteration 1 RMS(Cart)= 0.08255397 RMS(Int)= 0.01378444 Iteration 2 RMS(Cart)= 0.01608610 RMS(Int)= 0.00303189 Iteration 3 RMS(Cart)= 0.00040599 RMS(Int)= 0.00300720 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00300720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00300720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63870 -0.00034 0.00051 -0.00199 -0.00141 2.63728 R2 2.64834 0.00055 0.00487 -0.00375 0.00124 2.64958 R3 2.05681 -0.00007 -0.00003 -0.00038 -0.00041 2.05641 R4 2.64802 -0.00131 0.00115 -0.00731 -0.00623 2.64179 R5 2.05905 -0.00020 0.00024 -0.00152 -0.00128 2.05777 R6 2.65896 -0.00209 -0.00378 0.00298 -0.00135 2.65761 R7 2.84457 -0.00445 0.00745 -0.02974 -0.02266 2.82191 R8 2.65668 -0.00322 0.00112 -0.01704 -0.01598 2.64070 R9 2.84150 -0.00386 0.04966 -0.08781 -0.03810 2.80340 R10 2.63792 -0.00031 0.00081 -0.00279 -0.00191 2.63601 R11 2.05710 -0.00025 0.00048 -0.00213 -0.00164 2.05545 R12 2.05866 -0.00001 0.00033 -0.00052 -0.00018 2.05847 R13 2.03794 0.00680 0.02088 0.01151 0.03239 2.07033 R14 2.05295 0.01181 0.04054 0.01442 0.05496 2.10791 R15 2.87748 -0.03481 -0.14186 -0.08847 -0.23105 2.64643 R16 2.03731 0.00451 0.02005 -0.00043 0.01962 2.05692 R17 2.06889 0.01143 0.06141 -0.01497 0.04644 2.11533 R18 3.50197 0.00785 0.10684 -0.09466 0.01319 3.51516 R19 3.17775 0.00763 0.02324 0.00244 0.02581 3.20356 R20 2.79225 -0.01427 -0.01141 -0.02342 -0.03483 2.75742 A1 2.09474 0.00024 0.00275 0.00094 0.00356 2.09830 A2 2.09413 -0.00002 -0.00140 0.00079 -0.00064 2.09349 A3 2.09430 -0.00022 -0.00134 -0.00175 -0.00311 2.09119 A4 2.09382 -0.00151 -0.00607 -0.00234 -0.00868 2.08515 A5 2.09371 0.00091 0.00309 0.00305 0.00627 2.09998 A6 2.09565 0.00060 0.00298 -0.00071 0.00240 2.09806 A7 2.09697 0.00060 0.00247 -0.00235 0.00013 2.09710 A8 2.12659 0.00468 0.02584 -0.00344 0.02293 2.14952 A9 2.05961 -0.00527 -0.02746 0.00597 -0.02532 2.03429 A10 2.08709 0.00195 0.00634 0.00551 0.01202 2.09911 A11 2.06895 -0.00727 -0.04575 0.00714 -0.04130 2.02765 A12 2.12552 0.00517 0.03783 -0.01369 0.02474 2.15026 A13 2.09351 -0.00162 -0.00800 -0.00283 -0.01108 2.08243 A14 2.09618 0.00051 0.00321 -0.00127 0.00207 2.09824 A15 2.09343 0.00111 0.00474 0.00412 0.00898 2.10241 A16 2.10012 0.00034 0.00258 0.00099 0.00345 2.10357 A17 2.09185 -0.00025 -0.00128 -0.00147 -0.00276 2.08910 A18 2.09117 -0.00010 -0.00135 0.00045 -0.00090 2.09027 A19 1.95292 0.00649 0.05539 0.01169 0.06847 2.02139 A20 1.94742 0.00138 0.04820 -0.02019 0.02132 1.96874 A21 1.85613 0.00756 0.06205 0.01233 0.07007 1.92620 A22 1.90658 -0.00035 -0.00532 0.00889 -0.00222 1.90435 A23 2.02294 -0.01638 -0.14148 -0.09478 -0.23513 1.78781 A24 1.77046 0.00089 -0.01378 0.08664 0.06792 1.83839 A25 1.93156 0.00308 0.02742 0.04037 0.07399 2.00555 A26 1.91838 0.00034 0.01015 0.02305 0.01619 1.93457 A27 1.71719 0.01276 0.10031 0.00400 0.10244 1.81963 A28 1.88214 -0.00129 -0.03733 0.01243 -0.02423 1.85791 A29 2.27958 -0.02092 -0.15435 -0.12688 -0.28118 1.99840 A30 1.70906 0.00826 0.07828 0.06252 0.13334 1.84240 A31 1.99817 0.01509 0.10155 0.01109 0.11298 2.11115 A32 1.82780 -0.02468 -0.14626 -0.00195 -0.14258 1.68522 A33 1.85466 0.00621 0.05449 -0.02269 0.03414 1.88880 A34 1.86726 0.00894 0.03580 0.02442 0.06069 1.92795 D1 -0.00210 0.00110 0.01457 0.01110 0.02602 0.02392 D2 3.14016 0.00112 0.01842 0.01114 0.02988 -3.11314 D3 3.13544 0.00034 0.00147 0.00656 0.00816 -3.13959 D4 -0.00548 0.00036 0.00532 0.00660 0.01202 0.00654 D5 0.00958 0.00004 -0.00153 0.00019 -0.00132 0.00826 D6 3.14152 -0.00074 -0.01221 -0.00295 -0.01537 3.12615 D7 -3.12796 0.00080 0.01157 0.00473 0.01652 -3.11144 D8 0.00398 0.00002 0.00089 0.00159 0.00246 0.00645 D9 -0.01056 -0.00132 -0.01466 -0.01345 -0.02847 -0.03903 D10 3.12496 0.00192 0.02917 0.02268 0.05255 -3.10568 D11 3.13036 -0.00133 -0.01851 -0.01349 -0.03232 3.09804 D12 -0.01731 0.00190 0.02532 0.02264 0.04869 0.03138 D13 0.01572 0.00043 0.00184 0.00465 0.00654 0.02227 D14 -3.06577 0.00314 0.03983 0.02437 0.06184 -3.00393 D15 -3.12002 -0.00271 -0.04151 -0.03007 -0.06943 3.09373 D16 0.08167 0.00000 -0.00353 -0.01036 -0.01414 0.06753 D17 -0.16670 0.00835 0.08163 0.11293 0.19615 0.02945 D18 -2.30892 0.00307 0.01898 0.10763 0.12668 -2.18224 D19 2.05836 -0.00257 -0.01541 0.00919 -0.00842 2.04994 D20 2.96894 0.01154 0.12520 0.14828 0.27453 -3.03971 D21 0.82673 0.00626 0.06255 0.14298 0.20507 1.03179 D22 -1.08918 0.00062 0.02816 0.04454 0.06996 -1.01922 D23 -0.00827 0.00071 0.01120 0.00660 0.01816 0.00989 D24 -3.13735 0.00104 0.01617 0.00435 0.02091 -3.11644 D25 3.07121 -0.00254 -0.02959 -0.01301 -0.04354 3.02768 D26 -0.05786 -0.00221 -0.02462 -0.01526 -0.04078 -0.09865 D27 -2.89330 -0.00993 -0.09307 -0.12932 -0.21995 -3.11325 D28 -0.81623 -0.00939 -0.11576 -0.07420 -0.19000 -1.00623 D29 0.95755 0.00478 0.00824 0.00057 0.01083 0.96838 D30 0.30977 -0.00703 -0.05360 -0.10987 -0.16232 0.14746 D31 2.38685 -0.00649 -0.07629 -0.05474 -0.13237 2.25448 D32 -2.12256 0.00768 0.04771 0.02002 0.06846 -2.05410 D33 -0.00433 -0.00094 -0.01139 -0.00905 -0.02078 -0.02511 D34 -3.13628 -0.00016 -0.00072 -0.00590 -0.00670 3.14020 D35 3.12476 -0.00128 -0.01636 -0.00684 -0.02359 3.10117 D36 -0.00718 -0.00050 -0.00569 -0.00369 -0.00951 -0.01670 D37 0.77739 0.00144 0.00798 -0.06061 -0.05033 0.72706 D38 2.96017 0.00456 0.03577 -0.10168 -0.07092 2.88925 D39 -1.26063 -0.00330 -0.06147 -0.08017 -0.14214 -1.40277 D40 -1.05681 -0.00175 0.02360 -0.01901 -0.00226 -1.05907 D41 0.91606 0.00022 0.02679 -0.00181 0.01628 0.93234 D42 3.01654 -0.00439 -0.02022 0.01776 0.00154 3.01808 D43 -1.29378 -0.00242 -0.01704 0.03497 0.02008 -1.27370 D44 0.89101 0.00302 0.06208 0.01897 0.08956 0.98056 D45 2.86388 0.00499 0.06527 0.03617 0.10810 2.97197 D46 0.21974 -0.00093 -0.02458 0.04424 0.01975 0.23950 D47 -1.74417 -0.00073 -0.03834 0.06055 0.02436 -1.71981 Item Value Threshold Converged? Maximum Force 0.034815 0.000450 NO RMS Force 0.006919 0.000300 NO Maximum Displacement 0.411497 0.001800 NO RMS Displacement 0.092044 0.001200 NO Predicted change in Energy=-2.466669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816825 0.559522 -0.435984 2 6 0 1.729506 1.395035 -0.176504 3 6 0 0.571792 0.859535 0.395573 4 6 0 0.488273 -0.518649 0.662874 5 6 0 1.570609 -1.357224 0.383474 6 6 0 2.737339 -0.811129 -0.151604 7 1 0 -0.609753 2.719098 0.362060 8 1 0 3.722537 0.968495 -0.879398 9 1 0 1.779947 2.454901 -0.421246 10 6 0 -0.654277 1.667695 0.666769 11 6 0 -0.837487 -1.021480 1.099094 12 1 0 1.496803 -2.426495 0.568682 13 1 0 3.585960 -1.457879 -0.370980 14 1 0 -0.872042 -2.085283 1.326938 15 1 0 -1.181924 -0.488450 2.021192 16 1 0 -0.983756 1.609484 1.730865 17 8 0 -1.733472 1.182167 -0.082106 18 16 0 -1.998358 -0.483702 -0.251202 19 8 0 -1.467513 -0.957958 -1.524956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395590 0.000000 3 C 2.412813 1.397975 0.000000 4 C 2.791432 2.430515 1.406349 0.000000 5 C 2.428678 2.813139 2.431419 1.397399 0.000000 6 C 1.402097 2.425594 2.789286 2.409817 1.394915 7 H 4.128205 2.741410 2.203440 3.432078 4.622860 8 H 1.088205 2.155961 3.400679 3.879518 3.410954 9 H 2.160507 1.088926 2.161487 3.418441 3.901755 10 C 3.806922 2.543202 1.493290 2.466888 3.765701 11 C 4.267320 3.749153 2.453411 1.483498 2.534514 12 H 3.415861 3.900454 3.418129 2.160065 1.087700 13 H 2.160023 3.409304 3.878559 3.398039 2.154291 14 H 4.869356 4.597935 3.409406 2.178481 2.717856 15 H 4.808945 4.105339 2.745035 2.153020 3.318633 16 H 4.499118 3.323528 2.182924 2.799362 4.140242 17 O 4.606312 3.470798 2.376238 2.895500 4.193115 18 S 4.930360 4.175189 2.971242 2.649545 3.728724 19 O 4.673773 4.192353 3.339233 2.967270 3.609945 6 7 8 9 10 6 C 0.000000 7 H 4.891767 0.000000 8 H 2.160407 4.834725 0.000000 9 H 3.414126 2.528643 2.488566 0.000000 10 C 4.279879 1.095572 4.694253 2.780093 0.000000 11 C 3.793135 3.819294 5.354273 4.609514 2.729860 12 H 2.160358 5.563938 4.310079 4.988803 4.625923 13 H 1.089297 5.965609 2.482827 4.309762 5.368961 14 H 4.103314 4.907328 5.941686 5.540981 3.816817 15 H 4.492860 3.656291 5.881313 4.837510 2.600352 16 H 4.821785 1.801318 5.419735 3.603383 1.115457 17 O 4.895529 1.955040 5.518094 3.752196 1.400433 18 S 4.748048 3.544326 5.935667 4.789561 2.697728 19 O 4.425882 4.221057 5.573561 4.838571 3.515546 11 12 13 14 15 11 C 0.000000 12 H 2.775664 0.000000 13 H 4.681713 2.487118 0.000000 14 H 1.088478 2.510539 4.811480 0.000000 15 H 1.119385 3.611285 5.421715 1.768584 0.000000 16 H 2.709706 4.877804 5.891415 3.718460 2.127179 17 O 2.655952 4.886782 5.945556 3.661106 2.742084 18 S 1.860142 4.082010 5.669919 2.514792 2.414614 19 O 2.699371 3.914983 5.207607 3.123900 3.588476 16 17 18 19 16 H 0.000000 17 O 2.007868 0.000000 18 S 3.056049 1.695252 0.000000 19 O 4.174464 2.594742 1.459166 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828487 0.411660 -0.544582 2 6 0 1.779608 1.306592 -0.328661 3 6 0 0.612967 0.860315 0.299128 4 6 0 0.480956 -0.490755 0.666551 5 6 0 1.524361 -1.389963 0.431065 6 6 0 2.701122 -0.930844 -0.160736 7 1 0 -0.495746 2.758681 0.150432 8 1 0 3.740874 0.751160 -1.030873 9 1 0 1.866613 2.343359 -0.650072 10 6 0 -0.575374 1.734400 0.530939 11 6 0 -0.854873 -0.907438 1.159197 12 1 0 1.412521 -2.439422 0.694160 13 1 0 3.519630 -1.625193 -0.346455 14 1 0 -0.926479 -1.949974 1.463786 15 1 0 -1.160797 -0.296426 2.045819 16 1 0 -0.886673 1.765717 1.601620 17 8 0 -1.686622 1.240308 -0.163476 18 16 0 -2.019284 -0.421400 -0.207565 19 8 0 -1.531494 -1.006471 -1.452120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8759454 0.8455504 0.7136937 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 347.4744377956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.014040 -0.007939 0.010848 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.702705480243E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 0.9980 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 0.001447071 -0.002134477 -0.000523695 2 6 0.000169714 0.001341393 0.002496380 3 6 0.006611415 0.004408920 -0.000236786 4 6 -0.003079280 -0.004752187 -0.000994842 5 6 0.001960619 -0.002033318 0.001566729 6 6 0.002276951 0.001511277 -0.001394131 7 1 0.004675334 0.007206046 -0.001179504 8 1 0.000218294 0.000001717 0.000151926 9 1 0.000107663 -0.000045540 0.000118745 10 6 0.008679776 0.007026887 0.012385425 11 6 -0.004036038 0.009051922 0.003671125 12 1 0.000337916 -0.000160743 0.000025150 13 1 0.000207106 0.000061250 0.000109129 14 1 -0.001249861 -0.003973658 -0.003040026 15 1 0.001490934 -0.005862534 -0.001643090 16 1 0.005622198 0.003133314 0.001819418 17 8 -0.026359574 -0.010570448 -0.015299282 18 16 0.002773957 -0.003929313 -0.001080568 19 8 -0.001854194 -0.000280509 0.003047898 ------------------------------------------------------------------- Cartesian Forces: Max 0.026359574 RMS 0.005595650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031587824 RMS 0.003903974 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.19D-02 DEPred=-2.47D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 8.4853D-01 2.4605D+00 Trust test= 8.90D-01 RLast= 8.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01158 0.01482 0.01681 0.01804 Eigenvalues --- 0.02074 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02130 0.04647 0.06196 0.06406 0.07206 Eigenvalues --- 0.08455 0.08615 0.09343 0.11044 0.12219 Eigenvalues --- 0.14959 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.17657 0.21418 0.21998 0.22632 0.23136 Eigenvalues --- 0.24482 0.26996 0.28082 0.30978 0.34869 Eigenvalues --- 0.34898 0.34995 0.35000 0.35797 0.36921 Eigenvalues --- 0.37230 0.37281 0.37497 0.39375 0.40622 Eigenvalues --- 0.41607 0.44307 0.45577 0.45854 0.46278 Eigenvalues --- 0.82726 RFO step: Lambda=-8.15207409D-03 EMin= 8.48293341D-03 Quartic linear search produced a step of -0.07994. Iteration 1 RMS(Cart)= 0.06690909 RMS(Int)= 0.00257109 Iteration 2 RMS(Cart)= 0.00272391 RMS(Int)= 0.00048886 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00048885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 0.00232 0.00011 0.00290 0.00303 2.64031 R2 2.64958 -0.00093 -0.00010 -0.00393 -0.00391 2.64567 R3 2.05641 0.00012 0.00003 0.00024 0.00028 2.05668 R4 2.64179 0.00098 0.00050 0.00203 0.00243 2.64421 R5 2.05777 -0.00007 0.00010 -0.00034 -0.00024 2.05754 R6 2.65761 0.00763 0.00011 0.01986 0.01979 2.67740 R7 2.82191 0.00653 0.00181 0.01633 0.01775 2.83966 R8 2.64070 0.00434 0.00128 0.00757 0.00882 2.64952 R9 2.80340 0.00423 0.00305 0.00582 0.00918 2.81259 R10 2.63601 0.00256 0.00015 0.00356 0.00383 2.63983 R11 2.05545 0.00014 0.00013 0.00012 0.00025 2.05570 R12 2.05847 0.00010 0.00001 0.00023 0.00024 2.05871 R13 2.07033 0.00743 -0.00259 0.02123 0.01865 2.08898 R14 2.10791 -0.00009 -0.00439 0.00645 0.00206 2.10997 R15 2.64643 0.03159 0.01847 0.08044 0.09915 2.74558 R16 2.05692 0.00329 -0.00157 0.00992 0.00835 2.06528 R17 2.11533 -0.00460 -0.00371 -0.00549 -0.00921 2.10612 R18 3.51516 -0.00039 -0.00105 -0.00657 -0.00792 3.50724 R19 3.20356 0.00308 -0.00206 0.00792 0.00608 3.20964 R20 2.75742 -0.00324 0.00278 -0.00777 -0.00499 2.75243 A1 2.09830 0.00071 -0.00028 0.00005 -0.00025 2.09805 A2 2.09349 -0.00026 0.00005 0.00065 0.00071 2.09420 A3 2.09119 -0.00045 0.00025 -0.00065 -0.00040 2.09079 A4 2.08515 0.00096 0.00069 0.00616 0.00661 2.09176 A5 2.09998 -0.00055 -0.00050 -0.00317 -0.00355 2.09642 A6 2.09806 -0.00041 -0.00019 -0.00299 -0.00306 2.09499 A7 2.09710 -0.00064 -0.00001 -0.00435 -0.00396 2.09314 A8 2.14952 0.00082 -0.00183 -0.01201 -0.01300 2.13652 A9 2.03429 -0.00019 0.00202 0.01559 0.01655 2.05084 A10 2.09911 -0.00212 -0.00096 -0.00726 -0.00832 2.09079 A11 2.02765 0.00191 0.00330 0.02049 0.02326 2.05091 A12 2.15026 0.00020 -0.00198 -0.01179 -0.01315 2.13710 A13 2.08243 0.00070 0.00089 0.00591 0.00671 2.08914 A14 2.09824 -0.00001 -0.00017 -0.00164 -0.00177 2.09647 A15 2.10241 -0.00069 -0.00072 -0.00420 -0.00488 2.09753 A16 2.10357 0.00038 -0.00028 -0.00054 -0.00074 2.10283 A17 2.08910 -0.00031 0.00022 -0.00043 -0.00025 2.08885 A18 2.09027 -0.00007 0.00007 0.00108 0.00111 2.09138 A19 2.02139 -0.00262 -0.00547 -0.02246 -0.02783 1.99355 A20 1.96874 -0.00371 -0.00170 -0.02256 -0.02464 1.94410 A21 1.92620 -0.00083 -0.00560 0.02886 0.02157 1.94777 A22 1.90435 0.00005 0.00018 -0.01497 -0.01605 1.88831 A23 1.78781 0.00573 0.01880 -0.00373 0.01554 1.80334 A24 1.83839 0.00276 -0.00543 0.04416 0.03997 1.87836 A25 2.00555 -0.00008 -0.00591 -0.00641 -0.01237 1.99318 A26 1.93457 -0.00026 -0.00129 0.02042 0.01888 1.95346 A27 1.81963 0.00341 -0.00819 0.04243 0.03410 1.85373 A28 1.85791 -0.00017 0.00194 -0.01252 -0.01039 1.84752 A29 1.99840 -0.00401 0.02248 -0.07717 -0.05424 1.94416 A30 1.84240 0.00122 -0.01066 0.03904 0.02716 1.86956 A31 2.11115 -0.00417 -0.00903 0.02358 0.01342 2.12457 A32 1.68522 0.00447 0.01140 0.00665 0.01638 1.70160 A33 1.88880 -0.00116 -0.00273 0.00538 0.00255 1.89135 A34 1.92795 -0.00099 -0.00485 0.01386 0.00925 1.93720 D1 0.02392 0.00008 -0.00208 0.00170 -0.00035 0.02357 D2 -3.11314 -0.00023 -0.00239 0.00187 -0.00033 -3.11347 D3 -3.13959 0.00031 -0.00065 0.00440 0.00368 -3.13591 D4 0.00654 0.00000 -0.00096 0.00457 0.00369 0.01023 D5 0.00826 0.00019 0.00011 -0.00118 -0.00119 0.00707 D6 3.12615 0.00020 0.00123 0.00426 0.00542 3.13158 D7 -3.11144 -0.00004 -0.00132 -0.00389 -0.00522 -3.11666 D8 0.00645 -0.00004 -0.00020 0.00155 0.00139 0.00784 D9 -0.03903 -0.00044 0.00228 -0.00165 0.00080 -0.03822 D10 -3.10568 -0.00015 -0.00420 0.01026 0.00646 -3.09922 D11 3.09804 -0.00013 0.00258 -0.00182 0.00079 3.09882 D12 0.03138 0.00016 -0.00389 0.01009 0.00645 0.03783 D13 0.02227 0.00057 -0.00052 0.00118 0.00031 0.02257 D14 -3.00393 0.00064 -0.00494 -0.01153 -0.01702 -3.02096 D15 3.09373 0.00035 0.00555 -0.01107 -0.00627 3.08746 D16 0.06753 0.00042 0.00113 -0.02377 -0.02360 0.04393 D17 0.02945 -0.00076 -0.01568 0.09359 0.07825 0.10770 D18 -2.18224 0.00488 -0.01013 0.15542 0.14409 -2.03814 D19 2.04994 0.00431 0.00067 0.09497 0.09521 2.14515 D20 -3.03971 -0.00047 -0.02195 0.10585 0.08456 -2.95515 D21 1.03179 0.00517 -0.01639 0.16769 0.15040 1.18220 D22 -1.01922 0.00461 -0.00559 0.10724 0.10152 -0.91769 D23 0.00989 -0.00036 -0.00145 -0.00085 -0.00203 0.00786 D24 -3.11644 -0.00025 -0.00167 -0.00605 -0.00761 -3.12405 D25 3.02768 -0.00033 0.00348 0.01501 0.01869 3.04637 D26 -0.09865 -0.00023 0.00326 0.00980 0.01311 -0.08554 D27 -3.11325 -0.00188 0.01758 -0.09159 -0.07415 3.09578 D28 -1.00623 -0.00236 0.01519 -0.09703 -0.08240 -1.08863 D29 0.96838 0.00072 -0.00087 -0.02074 -0.02231 0.94607 D30 0.14746 -0.00164 0.01298 -0.10512 -0.09241 0.05504 D31 2.25448 -0.00213 0.01058 -0.11056 -0.10067 2.15382 D32 -2.05410 0.00096 -0.00547 -0.03428 -0.04058 -2.09467 D33 -0.02511 -0.00004 0.00166 0.00078 0.00240 -0.02271 D34 3.14020 -0.00004 0.00054 -0.00465 -0.00421 3.13599 D35 3.10117 -0.00013 0.00189 0.00602 0.00801 3.10919 D36 -0.01670 -0.00013 0.00076 0.00059 0.00141 -0.01529 D37 0.72706 -0.00244 0.00402 -0.08679 -0.08337 0.64369 D38 2.88925 -0.00256 0.00567 -0.10074 -0.09572 2.79354 D39 -1.40277 0.00079 0.01136 -0.10260 -0.09158 -1.49435 D40 -1.05907 0.00051 0.00018 0.03556 0.03596 -1.02310 D41 0.93234 0.00095 -0.00130 0.05484 0.05367 0.98601 D42 3.01808 0.00065 -0.00012 0.06207 0.06179 3.07987 D43 -1.27370 0.00109 -0.00161 0.08135 0.07949 -1.19420 D44 0.98056 0.00224 -0.00716 0.09380 0.08659 1.06715 D45 2.97197 0.00268 -0.00864 0.11308 0.10430 3.07627 D46 0.23950 -0.00008 -0.00158 0.02277 0.02098 0.26047 D47 -1.71981 -0.00054 -0.00195 0.01000 0.00789 -1.71192 Item Value Threshold Converged? Maximum Force 0.031588 0.000450 NO RMS Force 0.003904 0.000300 NO Maximum Displacement 0.280572 0.001800 NO RMS Displacement 0.066689 0.001200 NO Predicted change in Energy=-5.006770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838711 0.567850 -0.407668 2 6 0 1.747026 1.402982 -0.156817 3 6 0 0.575020 0.871151 0.392256 4 6 0 0.482158 -0.519155 0.648785 5 6 0 1.576271 -1.352465 0.376192 6 6 0 2.753419 -0.803265 -0.137756 7 1 0 -0.581670 2.737732 0.247213 8 1 0 3.753281 0.980048 -0.829759 9 1 0 1.805907 2.464506 -0.391735 10 6 0 -0.650983 1.705194 0.635871 11 6 0 -0.837974 -1.051239 1.083924 12 1 0 1.505164 -2.423012 0.555772 13 1 0 3.606626 -1.448062 -0.345406 14 1 0 -0.860421 -2.135020 1.222992 15 1 0 -1.163650 -0.612775 2.055430 16 1 0 -0.898076 1.757957 1.723456 17 8 0 -1.810687 1.165284 -0.052972 18 16 0 -2.064053 -0.507817 -0.199033 19 8 0 -1.615064 -0.992208 -1.497201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397193 0.000000 3 C 2.419952 1.399258 0.000000 4 C 2.801966 2.437928 1.416821 0.000000 5 C 2.428127 2.811715 2.438694 1.402068 0.000000 6 C 1.400030 2.425018 2.798215 2.420328 1.396939 7 H 4.103202 2.714337 2.200703 3.449682 4.626343 8 H 1.088351 2.157959 3.406835 3.890238 3.410910 9 H 2.159686 1.088801 2.160673 3.425964 3.900219 10 C 3.815821 2.543646 1.502684 2.496378 3.791750 11 C 4.285360 3.774236 2.484057 1.488358 2.533811 12 H 3.413476 3.899296 3.426867 2.163300 1.087832 13 H 2.158117 3.409124 3.887613 3.407871 2.156893 14 H 4.862935 4.606529 3.433319 2.177901 2.695725 15 H 4.845577 4.174846 2.826863 2.167048 3.297597 16 H 4.463365 3.264659 2.174518 2.871446 4.196693 17 O 4.701026 3.567157 2.444655 2.930348 4.242019 18 S 5.023712 4.263479 3.035766 2.683675 3.781040 19 O 4.843240 4.340185 3.440729 3.037659 3.718064 6 7 8 9 10 6 C 0.000000 7 H 4.879516 0.000000 8 H 2.158425 4.800117 0.000000 9 H 3.411834 2.486651 2.487518 0.000000 10 C 4.298932 1.105439 4.698027 2.769267 0.000000 11 C 3.801591 3.888712 5.372889 4.639843 2.798864 12 H 2.159329 5.575246 4.307499 4.987590 4.658054 13 H 1.089424 5.950957 2.480287 4.307310 5.388243 14 H 4.084733 4.977305 5.933270 5.556284 3.890478 15 H 4.493303 3.851525 5.919258 4.927124 2.766036 16 H 4.832947 1.799823 5.362758 3.504964 1.116548 17 O 4.971261 2.018214 5.620984 3.857784 1.452901 18 S 4.826911 3.595857 6.037626 4.883486 2.755222 19 O 4.579020 4.245390 5.757986 4.987381 3.571473 11 12 13 14 15 11 C 0.000000 12 H 2.766044 0.000000 13 H 4.685608 2.485718 0.000000 14 H 1.092898 2.474695 4.783963 0.000000 15 H 1.114513 3.556473 5.405298 1.761286 0.000000 16 H 2.881700 4.961809 5.903481 3.925194 2.408549 17 O 2.674262 4.923546 6.021825 3.663754 2.832933 18 S 1.855951 4.120317 5.749964 2.473595 2.429886 19 O 2.696212 3.999715 5.366608 3.045481 3.601240 16 17 18 19 16 H 0.000000 17 O 2.083222 0.000000 18 S 3.192052 1.698469 0.000000 19 O 4.295358 2.603620 1.456525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882102 0.377786 -0.537366 2 6 0 1.844868 1.288800 -0.322087 3 6 0 0.657943 0.862318 0.283922 4 6 0 0.493470 -0.500461 0.634868 5 6 0 1.532728 -1.411231 0.397731 6 6 0 2.726565 -0.965427 -0.174503 7 1 0 -0.395663 2.778490 0.036344 8 1 0 3.808304 0.708207 -1.003714 9 1 0 1.957548 2.327424 -0.628767 10 6 0 -0.513591 1.779467 0.494646 11 6 0 -0.843950 -0.926214 1.130095 12 1 0 1.406065 -2.461788 0.650049 13 1 0 3.537391 -1.670324 -0.354854 14 1 0 -0.923716 -1.995410 1.341949 15 1 0 -1.122128 -0.406769 2.076104 16 1 0 -0.732209 1.917827 1.580806 17 8 0 -1.717228 1.262687 -0.133938 18 16 0 -2.066997 -0.399131 -0.162536 19 8 0 -1.675829 -0.992910 -1.433709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8770109 0.8183621 0.6864815 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 345.1789368216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000901 -0.006522 0.008030 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742579253906E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357905 -0.000993258 0.000122815 2 6 -0.001443984 -0.000013273 0.002942600 3 6 -0.004112150 -0.003677629 -0.002157098 4 6 -0.002485390 0.001852377 -0.002341521 5 6 -0.000868050 0.001412145 0.002106049 6 6 0.000404032 0.000741687 -0.000212248 7 1 -0.000133513 -0.000757319 -0.002078683 8 1 0.000014423 0.000210544 0.000077502 9 1 0.000198369 0.000088740 0.000048431 10 6 -0.003136238 -0.004885610 -0.001696756 11 6 -0.000754942 0.007493073 0.001163104 12 1 0.000078757 -0.000016853 -0.000101661 13 1 -0.000101901 -0.000147569 0.000031862 14 1 0.000336338 -0.003258801 -0.001679434 15 1 0.001870305 -0.002398810 -0.003054293 16 1 -0.000611404 -0.001052011 -0.004837346 17 8 0.005562197 0.001101515 0.007611163 18 16 0.004708017 0.004961270 0.002528994 19 8 0.000117229 -0.000660218 0.001526520 ------------------------------------------------------------------- Cartesian Forces: Max 0.007611163 RMS 0.002557278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011103164 RMS 0.001821782 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.99D-03 DEPred=-5.01D-03 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 1.4270D+00 1.3120D+00 Trust test= 7.96D-01 RLast= 4.37D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00815 0.00993 0.01484 0.01679 0.01807 Eigenvalues --- 0.02073 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02129 0.04560 0.06136 0.06498 0.07339 Eigenvalues --- 0.08299 0.08658 0.09435 0.11220 0.12283 Eigenvalues --- 0.15182 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.18093 0.21736 0.21998 0.22625 0.23282 Eigenvalues --- 0.24416 0.26602 0.29958 0.32212 0.34871 Eigenvalues --- 0.34898 0.34995 0.35001 0.35828 0.36556 Eigenvalues --- 0.37212 0.37420 0.37855 0.39791 0.41568 Eigenvalues --- 0.43680 0.44797 0.45823 0.46055 0.50308 Eigenvalues --- 0.82597 RFO step: Lambda=-2.16277534D-03 EMin= 8.14857662D-03 Quartic linear search produced a step of -0.01889. Iteration 1 RMS(Cart)= 0.04894362 RMS(Int)= 0.00129768 Iteration 2 RMS(Cart)= 0.00161721 RMS(Int)= 0.00017643 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00017643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64031 0.00021 -0.00006 0.00107 0.00100 2.64132 R2 2.64567 -0.00109 0.00007 -0.00327 -0.00323 2.64244 R3 2.05668 0.00006 -0.00001 0.00023 0.00023 2.05691 R4 2.64421 -0.00166 -0.00005 -0.00266 -0.00269 2.64152 R5 2.05754 0.00009 0.00000 0.00020 0.00021 2.05774 R6 2.67740 -0.00479 -0.00037 -0.00484 -0.00523 2.67218 R7 2.83966 -0.00374 -0.00034 -0.00594 -0.00632 2.83334 R8 2.64952 -0.00142 -0.00017 -0.00068 -0.00084 2.64869 R9 2.81259 -0.00466 -0.00017 -0.00826 -0.00843 2.80416 R10 2.63983 -0.00003 -0.00007 0.00069 0.00060 2.64044 R11 2.05570 -0.00001 0.00000 0.00008 0.00007 2.05577 R12 2.05871 0.00000 0.00000 0.00007 0.00007 2.05878 R13 2.08898 0.00002 -0.00035 0.00471 0.00436 2.09334 R14 2.10997 -0.00463 -0.00004 -0.01050 -0.01054 2.09943 R15 2.74558 -0.01110 -0.00187 -0.02370 -0.02565 2.71993 R16 2.06528 0.00301 -0.00016 0.01006 0.00990 2.07518 R17 2.10612 -0.00415 0.00017 -0.01113 -0.01096 2.09517 R18 3.50724 -0.00507 0.00015 -0.01505 -0.01479 3.49245 R19 3.20964 -0.00421 -0.00011 -0.00958 -0.00968 3.19996 R20 2.75243 -0.00110 0.00009 -0.00249 -0.00239 2.75004 A1 2.09805 -0.00065 0.00000 -0.00195 -0.00198 2.09607 A2 2.09420 0.00013 -0.00001 0.00001 0.00000 2.09421 A3 2.09079 0.00052 0.00001 0.00206 0.00207 2.09286 A4 2.09176 0.00022 -0.00012 0.00398 0.00389 2.09565 A5 2.09642 -0.00028 0.00007 -0.00302 -0.00297 2.09345 A6 2.09499 0.00005 0.00006 -0.00095 -0.00091 2.09408 A7 2.09314 0.00043 0.00007 -0.00113 -0.00122 2.09193 A8 2.13652 -0.00136 0.00025 -0.01200 -0.01202 2.12450 A9 2.05084 0.00097 -0.00031 0.01667 0.01561 2.06645 A10 2.09079 0.00054 0.00016 -0.00136 -0.00120 2.08958 A11 2.05091 -0.00104 -0.00044 0.01054 0.00957 2.06048 A12 2.13710 0.00056 0.00025 -0.00587 -0.00571 2.13140 A13 2.08914 0.00019 -0.00013 0.00368 0.00356 2.09270 A14 2.09647 0.00001 0.00003 -0.00079 -0.00077 2.09570 A15 2.09753 -0.00020 0.00009 -0.00283 -0.00275 2.09478 A16 2.10283 -0.00072 0.00001 -0.00252 -0.00255 2.10028 A17 2.08885 0.00055 0.00000 0.00230 0.00229 2.09114 A18 2.09138 0.00018 -0.00002 0.00040 0.00037 2.09175 A19 1.99355 -0.00051 0.00053 -0.00992 -0.00929 1.98426 A20 1.94410 0.00040 0.00047 -0.00079 -0.00013 1.94397 A21 1.94777 0.00202 -0.00041 0.02312 0.02227 1.97005 A22 1.88831 0.00117 0.00030 0.00726 0.00752 1.89582 A23 1.80334 -0.00110 -0.00029 -0.00583 -0.00582 1.79753 A24 1.87836 -0.00220 -0.00075 -0.01485 -0.01560 1.86276 A25 1.99318 -0.00024 0.00023 -0.01223 -0.01194 1.98124 A26 1.95346 -0.00028 -0.00036 0.00546 0.00496 1.95842 A27 1.85373 -0.00016 -0.00064 0.01295 0.01202 1.86575 A28 1.84752 0.00041 0.00020 0.00162 0.00188 1.84940 A29 1.94416 0.00042 0.00102 -0.02083 -0.01967 1.92449 A30 1.86956 -0.00015 -0.00051 0.01413 0.01351 1.88307 A31 2.12457 -0.00118 -0.00025 0.00601 0.00498 2.12955 A32 1.70160 0.00116 -0.00031 0.01652 0.01579 1.71740 A33 1.89135 -0.00157 -0.00005 -0.00496 -0.00497 1.88638 A34 1.93720 0.00032 -0.00017 0.00871 0.00861 1.94581 D1 0.02357 -0.00010 0.00001 -0.00959 -0.00946 0.01411 D2 -3.11347 0.00006 0.00001 -0.01236 -0.01219 -3.12566 D3 -3.13591 -0.00012 -0.00007 -0.00162 -0.00166 -3.13758 D4 0.01023 0.00004 -0.00007 -0.00439 -0.00440 0.00583 D5 0.00707 -0.00030 0.00002 -0.00636 -0.00635 0.00072 D6 3.13158 -0.00002 -0.00010 0.00568 0.00551 3.13709 D7 -3.11666 -0.00028 0.00010 -0.01429 -0.01412 -3.13078 D8 0.00784 0.00001 -0.00003 -0.00225 -0.00226 0.00558 D9 -0.03822 0.00061 -0.00002 0.02098 0.02086 -0.01736 D10 -3.09922 0.00002 -0.00012 -0.03302 -0.03274 -3.13195 D11 3.09882 0.00046 -0.00001 0.02374 0.02359 3.12241 D12 0.03783 -0.00013 -0.00012 -0.03025 -0.03001 0.00782 D13 0.02257 -0.00078 -0.00001 -0.01669 -0.01668 0.00590 D14 -3.02096 -0.00150 0.00032 -0.05322 -0.05301 -3.07397 D15 3.08746 -0.00032 0.00012 0.03343 0.03392 3.12138 D16 0.04393 -0.00105 0.00045 -0.00310 -0.00241 0.04152 D17 0.10770 0.00116 -0.00148 0.10352 0.10219 0.20989 D18 -2.03814 -0.00032 -0.00272 0.10199 0.09932 -1.93882 D19 2.14515 0.00082 -0.00180 0.10564 0.10403 2.24918 D20 -2.95515 0.00060 -0.00160 0.05151 0.05006 -2.90509 D21 1.18220 -0.00088 -0.00284 0.04998 0.04719 1.22939 D22 -0.91769 0.00027 -0.00192 0.05363 0.05190 -0.86579 D23 0.00786 0.00041 0.00004 0.00082 0.00097 0.00883 D24 -3.12405 0.00006 0.00014 -0.00566 -0.00544 -3.12949 D25 3.04637 0.00108 -0.00035 0.04019 0.03973 3.08610 D26 -0.08554 0.00074 -0.00025 0.03371 0.03332 -0.05222 D27 3.09578 -0.00109 0.00140 -0.06547 -0.06409 3.03169 D28 -1.08863 -0.00093 0.00156 -0.06812 -0.06659 -1.15522 D29 0.94607 -0.00135 0.00042 -0.04058 -0.04023 0.90584 D30 0.05504 -0.00183 0.00175 -0.10334 -0.10165 -0.04660 D31 2.15382 -0.00168 0.00190 -0.10600 -0.10414 2.04967 D32 -2.09467 -0.00209 0.00077 -0.07846 -0.07779 -2.17246 D33 -0.02271 0.00014 -0.00005 0.01068 0.01053 -0.01218 D34 3.13599 -0.00015 0.00008 -0.00140 -0.00136 3.13464 D35 3.10919 0.00048 -0.00015 0.01717 0.01695 3.12614 D36 -0.01529 0.00019 -0.00003 0.00509 0.00506 -0.01022 D37 0.64369 -0.00080 0.00157 -0.06541 -0.06383 0.57985 D38 2.79354 -0.00102 0.00181 -0.06850 -0.06665 2.72689 D39 -1.49435 -0.00109 0.00173 -0.06899 -0.06701 -1.56136 D40 -1.02310 0.00036 -0.00068 0.02589 0.02524 -0.99786 D41 0.98601 0.00074 -0.00101 0.04102 0.03996 1.02598 D42 3.07987 0.00050 -0.00117 0.04539 0.04423 3.12410 D43 -1.19420 0.00088 -0.00150 0.06051 0.05896 -1.13525 D44 1.06715 -0.00012 -0.00164 0.04622 0.04469 1.11185 D45 3.07627 0.00025 -0.00197 0.06135 0.05942 3.13569 D46 0.26047 0.00005 -0.00040 0.02626 0.02597 0.28644 D47 -1.71192 0.00115 -0.00015 0.02131 0.02117 -1.69074 Item Value Threshold Converged? Maximum Force 0.011103 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.215669 0.001800 NO RMS Displacement 0.048782 0.001200 NO Predicted change in Energy=-1.235113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851072 0.572973 -0.382640 2 6 0 1.748136 1.400411 -0.153486 3 6 0 0.562003 0.862075 0.353686 4 6 0 0.473388 -0.524875 0.614586 5 6 0 1.579330 -1.350242 0.369199 6 6 0 2.765465 -0.798015 -0.121166 7 1 0 -0.578066 2.725246 0.157193 8 1 0 3.775248 0.994226 -0.774068 9 1 0 1.812724 2.465218 -0.371984 10 6 0 -0.647201 1.713073 0.601975 11 6 0 -0.830746 -1.067635 1.069114 12 1 0 1.513801 -2.419736 0.557210 13 1 0 3.626634 -1.439385 -0.305435 14 1 0 -0.847249 -2.163078 1.144179 15 1 0 -1.115849 -0.688994 2.071409 16 1 0 -0.853525 1.816445 1.688713 17 8 0 -1.841121 1.177206 0.002757 18 16 0 -2.103846 -0.489579 -0.139457 19 8 0 -1.729191 -0.977651 -1.458242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397724 0.000000 3 C 2.421898 1.397834 0.000000 4 C 2.802340 2.433443 1.414055 0.000000 5 C 2.425148 2.804958 2.435064 1.401625 0.000000 6 C 1.398322 2.422618 2.799397 2.422716 1.397258 7 H 4.084444 2.694981 2.193119 3.446454 4.616156 8 H 1.088472 2.158539 3.407966 3.890797 3.409640 9 H 2.158442 1.088911 2.158927 3.421666 3.893785 10 C 3.808833 2.531032 1.499340 2.502857 3.794143 11 C 4.284270 3.773147 2.485029 1.483897 2.525513 12 H 3.409973 3.892753 3.423101 2.162464 1.087869 13 H 2.158018 3.408267 3.888845 3.409652 2.157437 14 H 4.847136 4.595478 3.429639 2.169853 2.673870 15 H 4.832326 4.185473 2.858597 2.162161 3.255573 16 H 4.422755 3.214875 2.167220 2.897624 4.205687 17 O 4.746609 3.599583 2.448972 2.937408 4.268694 18 S 5.073397 4.290690 3.029341 2.685509 3.816445 19 O 4.953802 4.410144 3.452136 3.058263 3.797982 6 7 8 9 10 6 C 0.000000 7 H 4.865187 0.000000 8 H 2.158255 4.776507 0.000000 9 H 3.408711 2.462421 2.485355 0.000000 10 C 4.298231 1.107747 4.687034 2.750555 0.000000 11 C 3.797657 3.909142 5.372501 4.641740 2.825641 12 H 2.157971 5.568371 4.305993 4.981519 4.663909 13 H 1.089460 5.936133 2.482773 4.305882 5.387676 14 H 4.064013 4.994228 5.917408 5.549354 3.918999 15 H 4.459133 3.951008 5.903625 4.949319 2.854609 16 H 4.817484 1.802040 5.307247 3.431656 1.110970 17 O 5.013730 2.003893 5.672789 3.892298 1.439326 18 S 4.879104 3.570868 6.096568 4.911660 2.742847 19 O 4.692757 4.200733 5.886870 5.057515 3.557414 11 12 13 14 15 11 C 0.000000 12 H 2.754473 0.000000 13 H 4.679297 2.483809 0.000000 14 H 1.098136 2.446418 4.758229 0.000000 15 H 1.108714 3.493325 5.357576 1.762051 0.000000 16 H 2.949973 4.982947 5.886330 4.016611 2.548038 17 O 2.682776 4.949839 6.069421 3.667168 2.878896 18 S 1.848127 4.159112 5.811031 2.455067 2.429780 19 O 2.683809 4.081501 5.497910 2.992600 3.594155 16 17 18 19 16 H 0.000000 17 O 2.055826 0.000000 18 S 3.197382 1.693346 0.000000 19 O 4.298498 2.605850 1.455258 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913002 0.390174 -0.510915 2 6 0 1.861941 1.287944 -0.303761 3 6 0 0.658532 0.841764 0.250017 4 6 0 0.499269 -0.523828 0.580688 5 6 0 1.553117 -1.420485 0.357168 6 6 0 2.757630 -0.959639 -0.180514 7 1 0 -0.381380 2.753904 -0.018459 8 1 0 3.850814 0.739799 -0.938751 9 1 0 1.980406 2.335665 -0.575740 10 6 0 -0.496940 1.769881 0.476969 11 6 0 -0.823244 -0.970389 1.084172 12 1 0 1.432841 -2.474304 0.598949 13 1 0 3.578445 -1.656196 -0.347830 14 1 0 -0.898276 -2.058287 1.213591 15 1 0 -1.066902 -0.528364 2.071336 16 1 0 -0.675348 1.937083 1.560697 17 8 0 -1.730278 1.273038 -0.074108 18 16 0 -2.086819 -0.381432 -0.129122 19 8 0 -1.766138 -0.952903 -1.428491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107304 0.8061819 0.6738158 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8724250287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008865 -0.004090 0.001510 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758319601027E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267226 0.000209951 -0.000030870 2 6 0.000251563 0.000694693 0.000855627 3 6 -0.001675815 -0.003028603 -0.000121280 4 6 0.000242048 0.001633757 -0.001302057 5 6 -0.000143700 0.000419839 0.001208796 6 6 0.000273885 -0.000211150 0.000370073 7 1 0.000309847 -0.000228570 -0.001059266 8 1 -0.000088241 0.000170228 -0.000020529 9 1 0.000199228 0.000179479 -0.000232428 10 6 -0.001168867 -0.000541117 -0.000961309 11 6 -0.001948422 0.002983327 0.000103796 12 1 0.000001021 -0.000163271 -0.000213060 13 1 -0.000192768 -0.000145654 -0.000125655 14 1 0.000206861 -0.001932992 -0.000873380 15 1 0.001077605 -0.000711310 -0.001266159 16 1 -0.000089258 -0.000281186 -0.001045480 17 8 0.000910616 -0.002228210 0.002987031 18 16 0.000582235 0.003875303 0.001708263 19 8 0.000984938 -0.000694514 0.000017887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875303 RMS 0.001184955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003102637 RMS 0.000702531 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.57D-03 DEPred=-1.24D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 2.2065D+00 1.0323D+00 Trust test= 1.27D+00 RLast= 3.44D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00594 0.00928 0.01473 0.01670 0.01724 Eigenvalues --- 0.02076 0.02088 0.02109 0.02118 0.02119 Eigenvalues --- 0.02133 0.04474 0.06044 0.06510 0.07265 Eigenvalues --- 0.08023 0.08641 0.09514 0.11340 0.12475 Eigenvalues --- 0.15223 0.15987 0.15999 0.16000 0.16001 Eigenvalues --- 0.18494 0.21653 0.21999 0.22653 0.23404 Eigenvalues --- 0.24452 0.26341 0.29954 0.32341 0.34865 Eigenvalues --- 0.34899 0.34994 0.34998 0.35522 0.36187 Eigenvalues --- 0.37257 0.37497 0.38007 0.40293 0.41578 Eigenvalues --- 0.42802 0.44402 0.45806 0.46129 0.49146 Eigenvalues --- 0.82783 RFO step: Lambda=-4.12304887D-04 EMin= 5.93687329D-03 Quartic linear search produced a step of 0.83785. Iteration 1 RMS(Cart)= 0.05395655 RMS(Int)= 0.00194328 Iteration 2 RMS(Cart)= 0.00227410 RMS(Int)= 0.00047673 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00047672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64132 0.00006 0.00084 -0.00005 0.00081 2.64213 R2 2.64244 0.00037 -0.00270 0.00255 -0.00012 2.64232 R3 2.05691 0.00000 0.00019 -0.00011 0.00008 2.05700 R4 2.64152 0.00057 -0.00225 0.00471 0.00244 2.64396 R5 2.05774 0.00023 0.00017 0.00107 0.00124 2.05899 R6 2.67218 -0.00235 -0.00438 -0.00186 -0.00634 2.66584 R7 2.83334 -0.00062 -0.00529 0.00464 -0.00083 2.83251 R8 2.64869 -0.00034 -0.00070 0.00059 -0.00013 2.64856 R9 2.80416 -0.00044 -0.00706 0.00591 -0.00102 2.80314 R10 2.64044 0.00009 0.00051 0.00016 0.00068 2.64112 R11 2.05577 0.00012 0.00006 0.00065 0.00071 2.05649 R12 2.05878 -0.00005 0.00006 -0.00023 -0.00018 2.05860 R13 2.09334 0.00024 0.00365 0.00169 0.00535 2.09869 R14 2.09943 -0.00103 -0.00883 0.00277 -0.00606 2.09337 R15 2.71993 -0.00268 -0.02149 0.00619 -0.01556 2.70437 R16 2.07518 0.00187 0.00829 0.00476 0.01305 2.08823 R17 2.09517 -0.00166 -0.00918 -0.00113 -0.01031 2.08486 R18 3.49245 -0.00198 -0.01239 -0.00344 -0.01553 3.47693 R19 3.19996 -0.00310 -0.00811 -0.00855 -0.01667 3.18328 R20 2.75004 0.00047 -0.00201 0.00150 -0.00051 2.74953 A1 2.09607 -0.00029 -0.00166 -0.00030 -0.00197 2.09410 A2 2.09421 -0.00005 0.00000 -0.00141 -0.00141 2.09280 A3 2.09286 0.00034 0.00173 0.00167 0.00340 2.09626 A4 2.09565 -0.00022 0.00326 -0.00083 0.00237 2.09802 A5 2.09345 -0.00014 -0.00249 -0.00177 -0.00423 2.08923 A6 2.09408 0.00035 -0.00076 0.00259 0.00185 2.09594 A7 2.09193 0.00033 -0.00102 0.00023 -0.00088 2.09104 A8 2.12450 -0.00059 -0.01007 -0.00538 -0.01536 2.10914 A9 2.06645 0.00027 0.01308 0.00525 0.01636 2.08282 A10 2.08958 0.00036 -0.00101 0.00050 -0.00045 2.08914 A11 2.06048 -0.00063 0.00802 0.00216 0.00883 2.06931 A12 2.13140 0.00028 -0.00478 -0.00245 -0.00699 2.12440 A13 2.09270 0.00000 0.00298 0.00007 0.00297 2.09567 A14 2.09570 0.00009 -0.00064 0.00052 -0.00010 2.09561 A15 2.09478 -0.00009 -0.00231 -0.00063 -0.00291 2.09187 A16 2.10028 -0.00019 -0.00214 0.00025 -0.00192 2.09836 A17 2.09114 0.00028 0.00192 0.00124 0.00314 2.09428 A18 2.09175 -0.00009 0.00031 -0.00155 -0.00126 2.09050 A19 1.98426 -0.00055 -0.00778 -0.00765 -0.01498 1.96929 A20 1.94397 -0.00005 -0.00011 -0.00356 -0.00324 1.94074 A21 1.97005 0.00071 0.01866 0.00851 0.02538 1.99543 A22 1.89582 0.00058 0.00630 0.00143 0.00751 1.90334 A23 1.79753 0.00007 -0.00487 0.00040 -0.00354 1.79398 A24 1.86276 -0.00077 -0.01307 0.00159 -0.01111 1.85164 A25 1.98124 -0.00031 -0.01000 -0.00336 -0.01308 1.96816 A26 1.95842 -0.00060 0.00416 -0.00749 -0.00383 1.95459 A27 1.86575 0.00057 0.01007 0.00826 0.01783 1.88358 A28 1.84940 0.00038 0.00157 0.00277 0.00443 1.85384 A29 1.92449 0.00004 -0.01648 -0.00392 -0.02006 1.90443 A30 1.88307 -0.00008 0.01132 0.00381 0.01491 1.89797 A31 2.12955 0.00003 0.00417 0.01009 0.01174 2.14129 A32 1.71740 0.00028 0.01323 -0.00396 0.00804 1.72543 A33 1.88638 -0.00156 -0.00417 -0.01182 -0.01573 1.87065 A34 1.94581 0.00025 0.00722 -0.00171 0.00566 1.95148 D1 0.01411 0.00001 -0.00793 0.00039 -0.00730 0.00681 D2 -3.12566 0.00009 -0.01021 0.00325 -0.00664 -3.13230 D3 -3.13758 -0.00007 -0.00139 -0.00417 -0.00551 3.14010 D4 0.00583 0.00001 -0.00368 -0.00131 -0.00485 0.00098 D5 0.00072 -0.00004 -0.00532 0.00437 -0.00099 -0.00027 D6 3.13709 -0.00015 0.00462 -0.01034 -0.00585 3.13124 D7 -3.13078 0.00004 -0.01183 0.00895 -0.00275 -3.13353 D8 0.00558 -0.00007 -0.00189 -0.00577 -0.00761 -0.00203 D9 -0.01736 0.00007 0.01748 -0.00690 0.01041 -0.00696 D10 -3.13195 -0.00003 -0.02743 -0.01095 -0.03757 3.11366 D11 3.12241 -0.00001 0.01976 -0.00977 0.00974 3.13215 D12 0.00782 -0.00011 -0.02514 -0.01381 -0.03824 -0.03042 D13 0.00590 -0.00013 -0.01397 0.00868 -0.00530 0.00059 D14 -3.07397 -0.00032 -0.04441 0.00504 -0.03969 -3.11366 D15 3.12138 -0.00004 0.02842 0.01243 0.04146 -3.12034 D16 0.04152 -0.00023 -0.00202 0.00879 0.00707 0.04859 D17 0.20989 0.00051 0.08562 0.03376 0.11975 0.32964 D18 -1.93882 0.00019 0.08321 0.04041 0.12347 -1.81536 D19 2.24918 0.00072 0.08716 0.03497 0.12241 2.37159 D20 -2.90509 0.00040 0.04194 0.02984 0.07226 -2.83283 D21 1.22939 0.00008 0.03954 0.03649 0.07597 1.30536 D22 -0.86579 0.00061 0.04349 0.03105 0.07491 -0.79088 D23 0.00883 0.00011 0.00081 -0.00395 -0.00292 0.00591 D24 -3.12949 0.00013 -0.00456 0.00723 0.00280 -3.12669 D25 3.08610 0.00027 0.03329 0.00002 0.03318 3.11928 D26 -0.05222 0.00029 0.02792 0.01120 0.03890 -0.01333 D27 3.03169 -0.00046 -0.05370 -0.01741 -0.07117 2.96053 D28 -1.15522 -0.00063 -0.05579 -0.02175 -0.07752 -1.23274 D29 0.90584 -0.00071 -0.03371 -0.01616 -0.05012 0.85572 D30 -0.04660 -0.00066 -0.08516 -0.02126 -0.10654 -0.15315 D31 2.04967 -0.00083 -0.08726 -0.02560 -0.11290 1.93677 D32 -2.17246 -0.00091 -0.06517 -0.02001 -0.08549 -2.25795 D33 -0.01218 -0.00002 0.00882 -0.00257 0.00608 -0.00610 D34 3.13464 0.00009 -0.00114 0.01214 0.01092 -3.13763 D35 3.12614 -0.00004 0.01420 -0.01374 0.00038 3.12652 D36 -0.01022 0.00006 0.00424 0.00097 0.00522 -0.00501 D37 0.57985 -0.00042 -0.05348 -0.05545 -0.10909 0.47077 D38 2.72689 -0.00065 -0.05584 -0.05981 -0.11572 2.61117 D39 -1.56136 -0.00027 -0.05614 -0.05743 -0.11316 -1.67452 D40 -0.99786 0.00037 0.02115 -0.00525 0.01624 -0.98163 D41 1.02598 0.00026 0.03348 -0.01268 0.02079 1.04677 D42 3.12410 0.00036 0.03706 -0.00408 0.03320 -3.12589 D43 -1.13525 0.00025 0.04940 -0.01150 0.03775 -1.09750 D44 1.11185 -0.00007 0.03745 -0.00743 0.03043 1.14228 D45 3.13569 -0.00017 0.04978 -0.01486 0.03499 -3.11251 D46 0.28644 -0.00016 0.02176 0.03990 0.06180 0.34824 D47 -1.69074 0.00137 0.01774 0.05570 0.07365 -1.61710 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.200056 0.001800 NO RMS Displacement 0.053834 0.001200 NO Predicted change in Energy=-5.953407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862762 0.578962 -0.355561 2 6 0 1.747249 1.397474 -0.154310 3 6 0 0.548863 0.850727 0.317383 4 6 0 0.465390 -0.532386 0.582163 5 6 0 1.585022 -1.348608 0.371058 6 6 0 2.780073 -0.791919 -0.092937 7 1 0 -0.583807 2.699569 0.051327 8 1 0 3.792262 1.009226 -0.724029 9 1 0 1.814183 2.463645 -0.368690 10 6 0 -0.644977 1.720548 0.572058 11 6 0 -0.828763 -1.088664 1.046995 12 1 0 1.523245 -2.418528 0.560089 13 1 0 3.646237 -1.431405 -0.258881 14 1 0 -0.842844 -2.193613 1.050148 15 1 0 -1.067198 -0.774543 2.077362 16 1 0 -0.788683 1.896036 1.656352 17 8 0 -1.880284 1.182138 0.090235 18 16 0 -2.146989 -0.472503 -0.079017 19 8 0 -1.820735 -0.938472 -1.418206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398153 0.000000 3 C 2.425043 1.399126 0.000000 4 C 2.803892 2.431031 1.410702 0.000000 5 C 2.424071 2.800588 2.431785 1.401555 0.000000 6 C 1.398258 2.421556 2.800883 2.425051 1.397620 7 H 4.067108 2.677977 2.184478 3.439205 4.603670 8 H 1.088515 2.158099 3.410175 3.892400 3.410352 9 H 2.156784 1.089569 2.161766 3.420463 3.890117 10 C 3.803673 2.520860 1.498901 2.511719 3.799081 11 C 4.286665 3.776222 2.488257 1.483356 2.520083 12 H 3.408470 3.888755 3.419994 2.162655 1.088246 13 H 2.159804 3.408759 3.890235 3.410773 2.156916 14 H 4.836808 4.588595 3.426631 2.165678 2.658896 15 H 4.816189 4.197515 2.889756 2.154783 3.205510 16 H 4.372130 3.155632 2.162068 2.936633 4.220683 17 O 4.801982 3.642137 2.462150 2.946824 4.300218 18 S 5.126369 4.320598 3.029140 2.695416 3.859797 19 O 5.036563 4.447986 3.439258 3.064760 3.868961 6 7 8 9 10 6 C 0.000000 7 H 4.850463 0.000000 8 H 2.160307 4.754830 0.000000 9 H 3.407005 2.445901 2.480805 0.000000 10 C 4.299498 1.110578 4.677062 2.735812 0.000000 11 C 3.796209 3.924546 5.375084 4.648464 2.854998 12 H 2.156831 5.558185 4.306611 4.978242 4.672610 13 H 1.089366 5.920679 2.488848 4.305797 5.388857 14 H 4.049311 5.000797 5.906783 5.546435 3.948212 15 H 4.417239 4.050671 5.885913 4.977087 2.944434 16 H 4.798034 1.806583 5.238100 3.346324 1.107763 17 O 5.064522 1.996237 5.733297 3.937252 1.431091 18 S 4.937425 3.538723 6.155181 4.939206 2.736679 19 O 4.790120 4.113983 5.981734 5.088075 3.523343 11 12 13 14 15 11 C 0.000000 12 H 2.745462 0.000000 13 H 4.674228 2.480367 0.000000 14 H 1.105043 2.426752 4.737760 0.000000 15 H 1.103259 3.422747 5.301506 1.766143 0.000000 16 H 3.046531 5.016200 5.865875 4.134688 2.717869 17 O 2.679109 4.976903 6.123309 3.659700 2.904890 18 S 1.839912 4.203105 5.874802 2.436807 2.430462 19 O 2.661537 4.157695 5.610240 2.936737 3.579621 16 17 18 19 16 H 0.000000 17 O 2.038127 0.000000 18 S 3.235193 1.684522 0.000000 19 O 4.307258 2.603061 1.454990 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942633 0.409291 -0.480615 2 6 0 1.873728 1.290353 -0.290869 3 6 0 0.656256 0.821539 0.214628 4 6 0 0.506088 -0.546308 0.525310 5 6 0 1.579072 -1.425610 0.325586 6 6 0 2.793843 -0.946455 -0.172496 7 1 0 -0.384139 2.717088 -0.095876 8 1 0 3.887215 0.779014 -0.875502 9 1 0 1.991913 2.344296 -0.540661 10 6 0 -0.487420 1.759561 0.457167 11 6 0 -0.807609 -1.019903 1.025566 12 1 0 1.465458 -2.484367 0.550096 13 1 0 3.623467 -1.634809 -0.329373 14 1 0 -0.878233 -2.121989 1.064802 15 1 0 -1.013858 -0.661332 2.048341 16 1 0 -0.605353 1.976568 1.537046 17 8 0 -1.755910 1.270713 0.009973 18 16 0 -2.109594 -0.372464 -0.101790 19 8 0 -1.828153 -0.896945 -1.429460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9479400 0.7937489 0.6619923 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5666810654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010079 -0.002989 -0.000003 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765579922099E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500049 0.000525993 0.000056250 2 6 0.000753638 0.000290477 -0.000314816 3 6 0.000113374 -0.001048381 0.001349043 4 6 0.000810576 0.000954579 0.000108651 5 6 0.000672913 -0.000342767 -0.000337596 6 6 -0.000485376 -0.000448607 -0.000043450 7 1 0.000326214 -0.000044872 -0.000008339 8 1 -0.000061433 -0.000070304 0.000088816 9 1 -0.000083329 -0.000115843 -0.000113401 10 6 0.001353457 0.002411901 -0.002092777 11 6 -0.001187327 -0.001656835 -0.000966538 12 1 0.000006529 -0.000013041 0.000052863 13 1 -0.000001039 0.000110613 0.000163541 14 1 0.000301914 0.000219988 0.000072954 15 1 0.000138282 0.000356266 0.000743387 16 1 0.000102137 0.000150508 0.000998830 17 8 -0.002123098 -0.003101394 0.000966030 18 16 -0.000781305 0.002658252 0.001061406 19 8 0.000643923 -0.000836534 -0.001784853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101394 RMS 0.000975773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156335 RMS 0.000439131 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.26D-04 DEPred=-5.95D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.2065D+00 1.2476D+00 Trust test= 1.22D+00 RLast= 4.16D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00382 0.00986 0.01465 0.01662 0.01674 Eigenvalues --- 0.02081 0.02088 0.02108 0.02118 0.02119 Eigenvalues --- 0.02145 0.04396 0.05947 0.06537 0.07261 Eigenvalues --- 0.07830 0.08654 0.09673 0.11510 0.12598 Eigenvalues --- 0.15307 0.15997 0.15999 0.16000 0.16010 Eigenvalues --- 0.18784 0.21933 0.22003 0.22752 0.23507 Eigenvalues --- 0.24480 0.26264 0.30144 0.32397 0.34878 Eigenvalues --- 0.34898 0.34995 0.35001 0.35703 0.36301 Eigenvalues --- 0.37252 0.37552 0.38009 0.40176 0.41572 Eigenvalues --- 0.43809 0.44385 0.45837 0.46204 0.50957 Eigenvalues --- 0.83210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.63693502D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29459 -0.29459 Iteration 1 RMS(Cart)= 0.02701014 RMS(Int)= 0.00067673 Iteration 2 RMS(Cart)= 0.00075361 RMS(Int)= 0.00029351 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64213 -0.00055 0.00024 -0.00179 -0.00152 2.64061 R2 2.64232 0.00031 -0.00004 -0.00004 0.00002 2.64234 R3 2.05700 -0.00011 0.00002 -0.00039 -0.00036 2.05663 R4 2.64396 0.00032 0.00072 0.00045 0.00112 2.64508 R5 2.05899 -0.00010 0.00037 -0.00041 -0.00004 2.05894 R6 2.66584 -0.00001 -0.00187 0.00023 -0.00174 2.66410 R7 2.83251 0.00048 -0.00024 0.00170 0.00134 2.83385 R8 2.64856 0.00040 -0.00004 0.00094 0.00087 2.64942 R9 2.80314 0.00105 -0.00030 0.00206 0.00188 2.80502 R10 2.64112 -0.00047 0.00020 -0.00168 -0.00143 2.63969 R11 2.05649 0.00002 0.00021 0.00003 0.00024 2.05672 R12 2.05860 -0.00009 -0.00005 -0.00032 -0.00037 2.05823 R13 2.09869 -0.00002 0.00158 -0.00045 0.00113 2.09982 R14 2.09337 0.00099 -0.00178 0.00209 0.00030 2.09367 R15 2.70437 0.00216 -0.00458 0.00465 -0.00012 2.70425 R16 2.08823 -0.00022 0.00385 -0.00042 0.00342 2.09165 R17 2.08486 0.00077 -0.00304 0.00205 -0.00099 2.08387 R18 3.47693 0.00052 -0.00457 0.00004 -0.00435 3.47258 R19 3.18328 -0.00134 -0.00491 -0.00574 -0.01069 3.17260 R20 2.74953 0.00206 -0.00015 0.00305 0.00290 2.75243 A1 2.09410 0.00020 -0.00058 0.00051 -0.00006 2.09404 A2 2.09280 -0.00006 -0.00042 0.00007 -0.00035 2.09244 A3 2.09626 -0.00014 0.00100 -0.00057 0.00042 2.09668 A4 2.09802 -0.00020 0.00070 0.00026 0.00084 2.09885 A5 2.08923 0.00014 -0.00125 0.00023 -0.00095 2.08827 A6 2.09594 0.00007 0.00055 -0.00049 0.00012 2.09605 A7 2.09104 0.00006 -0.00026 -0.00078 -0.00093 2.09011 A8 2.10914 -0.00034 -0.00453 -0.00716 -0.01119 2.09795 A9 2.08282 0.00029 0.00482 0.00810 0.01201 2.09483 A10 2.08914 0.00003 -0.00013 0.00008 0.00000 2.08914 A11 2.06931 0.00004 0.00260 0.00373 0.00570 2.07501 A12 2.12440 -0.00008 -0.00206 -0.00403 -0.00567 2.11874 A13 2.09567 -0.00021 0.00088 -0.00009 0.00068 2.09636 A14 2.09561 0.00010 -0.00003 -0.00001 0.00001 2.09562 A15 2.09187 0.00011 -0.00086 0.00012 -0.00069 2.09118 A16 2.09836 0.00013 -0.00057 -0.00003 -0.00057 2.09780 A17 2.09428 -0.00011 0.00093 -0.00027 0.00064 2.09492 A18 2.09050 -0.00003 -0.00037 0.00033 -0.00005 2.09044 A19 1.96929 0.00013 -0.00441 -0.00035 -0.00446 1.96482 A20 1.94074 -0.00036 -0.00095 -0.00394 -0.00460 1.93614 A21 1.99543 -0.00051 0.00748 0.00458 0.01072 2.00615 A22 1.90334 0.00006 0.00221 0.00118 0.00328 1.90661 A23 1.79398 0.00069 -0.00104 0.00386 0.00334 1.79733 A24 1.85164 0.00007 -0.00327 -0.00507 -0.00797 1.84368 A25 1.96816 -0.00012 -0.00385 -0.00210 -0.00577 1.96239 A26 1.95459 -0.00038 -0.00113 -0.00448 -0.00583 1.94876 A27 1.88358 0.00012 0.00525 0.00064 0.00579 1.88937 A28 1.85384 0.00007 0.00131 0.00109 0.00238 1.85621 A29 1.90443 0.00027 -0.00591 0.00445 -0.00132 1.90311 A30 1.89797 0.00005 0.00439 0.00068 0.00502 1.90299 A31 2.14129 0.00060 0.00346 0.00643 0.00816 2.14944 A32 1.72543 0.00007 0.00237 -0.00075 0.00084 1.72627 A33 1.87065 -0.00022 -0.00463 0.00029 -0.00413 1.86652 A34 1.95148 0.00007 0.00167 0.00259 0.00428 1.95576 D1 0.00681 0.00009 -0.00215 0.00497 0.00287 0.00968 D2 -3.13230 0.00008 -0.00196 0.00427 0.00240 -3.12990 D3 3.14010 0.00010 -0.00162 0.00558 0.00397 -3.13912 D4 0.00098 0.00008 -0.00143 0.00489 0.00349 0.00448 D5 -0.00027 0.00003 -0.00029 0.00064 0.00033 0.00007 D6 3.13124 0.00006 -0.00172 0.00441 0.00266 3.13389 D7 -3.13353 0.00003 -0.00081 0.00002 -0.00076 -3.13429 D8 -0.00203 0.00006 -0.00224 0.00379 0.00156 -0.00047 D9 -0.00696 -0.00017 0.00307 -0.00739 -0.00436 -0.01132 D10 3.11366 0.00004 -0.01107 0.00119 -0.00965 3.10401 D11 3.13215 -0.00016 0.00287 -0.00669 -0.00389 3.12826 D12 -0.03042 0.00005 -0.01126 0.00189 -0.00918 -0.03959 D13 0.00059 0.00013 -0.00156 0.00424 0.00267 0.00326 D14 -3.11366 0.00030 -0.01169 0.01327 0.00149 -3.11216 D15 -3.12034 -0.00007 0.01221 -0.00403 0.00823 -3.11212 D16 0.04859 0.00010 0.00208 0.00500 0.00705 0.05565 D17 0.32964 -0.00009 0.03528 0.01685 0.05231 0.38195 D18 -1.81536 0.00001 0.03637 0.01853 0.05471 -1.76065 D19 2.37159 0.00055 0.03606 0.02485 0.06100 2.43259 D20 -2.83283 0.00012 0.02129 0.02529 0.04685 -2.78598 D21 1.30536 0.00022 0.02238 0.02697 0.04925 1.35461 D22 -0.79088 0.00076 0.02207 0.03328 0.05554 -0.73534 D23 0.00591 -0.00001 -0.00086 0.00131 0.00051 0.00642 D24 -3.12669 -0.00003 0.00083 -0.00175 -0.00090 -3.12759 D25 3.11928 -0.00018 0.00977 -0.00788 0.00190 3.12117 D26 -0.01333 -0.00020 0.01146 -0.01095 0.00049 -0.01284 D27 2.96053 0.00006 -0.02097 -0.00992 -0.03091 2.92962 D28 -1.23274 -0.00020 -0.02284 -0.01319 -0.03599 -1.26873 D29 0.85572 -0.00028 -0.01476 -0.01462 -0.02956 0.82616 D30 -0.15315 0.00023 -0.03139 -0.00077 -0.03220 -0.18535 D31 1.93677 -0.00003 -0.03326 -0.00404 -0.03728 1.89949 D32 -2.25795 -0.00011 -0.02519 -0.00547 -0.03086 -2.28881 D33 -0.00610 -0.00008 0.00179 -0.00377 -0.00201 -0.00812 D34 -3.13763 -0.00010 0.00322 -0.00753 -0.00434 3.14122 D35 3.12652 -0.00006 0.00011 -0.00071 -0.00060 3.12591 D36 -0.00501 -0.00008 0.00154 -0.00447 -0.00293 -0.00793 D37 0.47077 -0.00075 -0.03214 -0.06011 -0.09237 0.37840 D38 2.61117 -0.00041 -0.03409 -0.05535 -0.08951 2.52166 D39 -1.67452 -0.00002 -0.03334 -0.05435 -0.08752 -1.76204 D40 -0.98163 0.00020 0.00478 -0.00674 -0.00158 -0.98321 D41 1.04677 0.00024 0.00613 -0.00413 0.00212 1.04889 D42 -3.12589 0.00011 0.00978 -0.00729 0.00268 -3.12321 D43 -1.09750 0.00015 0.01112 -0.00468 0.00638 -1.09112 D44 1.14228 -0.00015 0.00896 -0.01136 -0.00217 1.14011 D45 -3.11251 -0.00012 0.01031 -0.00875 0.00153 -3.11099 D46 0.34824 0.00029 0.01821 0.04433 0.06261 0.41085 D47 -1.61710 0.00048 0.02170 0.04351 0.06541 -1.55168 Item Value Threshold Converged? Maximum Force 0.002156 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.112710 0.001800 NO RMS Displacement 0.027019 0.001200 NO Predicted change in Energy=-1.516171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.863050 0.580283 -0.346503 2 6 0 1.743369 1.394352 -0.156253 3 6 0 0.543554 0.845473 0.311067 4 6 0 0.463212 -0.536654 0.577051 5 6 0 1.587553 -1.349436 0.374854 6 6 0 2.783764 -0.790204 -0.080743 7 1 0 -0.590529 2.683238 -0.004291 8 1 0 3.793607 1.013749 -0.707915 9 1 0 1.808012 2.459663 -0.375447 10 6 0 -0.642984 1.727872 0.560717 11 6 0 -0.829141 -1.104709 1.035787 12 1 0 1.528513 -2.419300 0.565796 13 1 0 3.653923 -1.426704 -0.235599 14 1 0 -0.838292 -2.211148 1.006831 15 1 0 -1.052162 -0.819524 2.077398 16 1 0 -0.752163 1.948117 1.641025 17 8 0 -1.899553 1.180073 0.149879 18 16 0 -2.159702 -0.465362 -0.058588 19 8 0 -1.843025 -0.902095 -1.411525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397351 0.000000 3 C 2.425445 1.399718 0.000000 4 C 2.803520 2.430087 1.409780 0.000000 5 C 2.423027 2.799058 2.431384 1.402013 0.000000 6 C 1.398267 2.420829 2.801338 2.425272 1.396864 7 H 4.057922 2.670467 2.182424 3.437446 4.598940 8 H 1.088323 2.157004 3.410202 3.891840 3.409355 9 H 2.155461 1.089546 2.162351 3.419599 3.888546 10 C 3.798984 2.513953 1.499608 2.520320 3.805215 11 C 4.287446 3.779427 2.492534 1.484351 2.517366 12 H 3.407458 3.887346 3.419616 2.163180 1.088372 13 H 2.160041 3.408060 3.890505 3.410752 2.156040 14 H 4.829444 4.584470 3.425860 2.163920 2.650786 15 H 4.812862 4.207783 2.904902 2.151142 3.185524 16 H 4.346378 3.124827 2.159513 2.963658 4.236900 17 O 4.825819 3.662036 2.471176 2.951658 4.313808 18 S 5.138512 4.324585 3.026967 2.699777 3.874453 19 O 5.047658 4.439774 3.423022 3.067036 3.893601 6 7 8 9 10 6 C 0.000000 7 H 4.843191 0.000000 8 H 2.160411 4.743725 0.000000 9 H 3.405962 2.437363 2.478667 0.000000 10 C 4.300556 1.111176 4.669340 2.723840 0.000000 11 C 3.794553 3.935384 5.375700 4.653053 2.878169 12 H 2.155834 5.554388 4.305672 4.976779 4.681288 13 H 1.089169 5.912740 2.489659 4.304740 5.389701 14 H 4.039949 5.003875 5.898711 5.543472 3.969009 15 H 4.401450 4.100717 5.882205 4.995008 2.992820 16 H 4.792251 1.809308 5.201402 3.298838 1.107923 17 O 5.086122 1.999204 5.759821 3.957190 1.431026 18 S 4.954178 3.518371 6.168572 4.939527 2.737562 19 O 4.815670 4.050144 5.994759 5.070004 3.499509 11 12 13 14 15 11 C 0.000000 12 H 2.739995 0.000000 13 H 4.670970 2.478880 0.000000 14 H 1.106855 2.416527 4.726413 0.000000 15 H 1.102734 3.391771 5.278813 1.768748 0.000000 16 H 3.113196 5.043008 5.858731 4.208219 2.817846 17 O 2.674106 4.987996 6.146948 3.655273 2.903754 18 S 1.837611 4.220268 5.895232 2.434956 2.431977 19 O 2.656755 4.192729 5.645746 2.927722 3.578388 16 17 18 19 16 H 0.000000 17 O 2.032218 0.000000 18 S 3.270280 1.678867 0.000000 19 O 4.316452 2.603191 1.456523 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948026 0.422089 -0.469943 2 6 0 1.870643 1.293211 -0.288330 3 6 0 0.652229 0.814328 0.206997 4 6 0 0.509939 -0.555103 0.510135 5 6 0 1.591886 -1.425468 0.316491 6 6 0 2.807340 -0.935775 -0.167348 7 1 0 -0.397507 2.695326 -0.143541 8 1 0 3.893389 0.801282 -0.853281 9 1 0 1.982850 2.348240 -0.536186 10 6 0 -0.487941 1.758392 0.446957 11 6 0 -0.801919 -1.048944 0.998447 12 1 0 1.484701 -2.486038 0.536163 13 1 0 3.644356 -1.616786 -0.315388 14 1 0 -0.863801 -2.154068 0.998701 15 1 0 -0.997934 -0.726761 2.034690 16 1 0 -0.572832 2.011302 1.522282 17 8 0 -1.774152 1.260707 0.065110 18 16 0 -2.114527 -0.375279 -0.097021 19 8 0 -1.836099 -0.861258 -1.441552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583906 0.7901825 0.6591162 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4592427216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005455 -0.000691 -0.001153 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767894487651E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171649 0.000517584 -0.000088058 2 6 0.000833340 0.000381543 -0.000311443 3 6 -0.000382875 -0.000591618 0.001151048 4 6 0.000051067 0.000747174 -0.000089306 5 6 0.000543951 -0.000473829 -0.000250746 6 6 -0.000162474 -0.000485768 0.000049161 7 1 0.000193020 -0.000191417 0.000226438 8 1 0.000072598 -0.000092943 -0.000020289 9 1 -0.000102145 -0.000034724 -0.000034903 10 6 0.001524610 0.001850236 -0.001996002 11 6 0.000000893 -0.001996357 -0.000933074 12 1 -0.000063506 0.000021547 0.000056054 13 1 0.000098116 0.000085708 0.000023080 14 1 0.000045792 0.000877118 0.000306021 15 1 -0.000345092 0.000386829 0.000914243 16 1 0.000010749 0.000350219 0.001060651 17 8 -0.001695173 -0.002242010 0.000929291 18 16 -0.000782675 0.001350779 0.000056963 19 8 0.000331454 -0.000460072 -0.001049127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242010 RMS 0.000784608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991788 RMS 0.000371166 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.31D-04 DEPred=-1.52D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 2.2065D+00 7.1961D-01 Trust test= 1.53D+00 RLast= 2.40D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.01012 0.01465 0.01613 0.01667 Eigenvalues --- 0.02080 0.02091 0.02106 0.02118 0.02120 Eigenvalues --- 0.02152 0.04357 0.05641 0.06543 0.07280 Eigenvalues --- 0.07923 0.08786 0.09851 0.11600 0.12644 Eigenvalues --- 0.15321 0.15999 0.16000 0.16003 0.16035 Eigenvalues --- 0.18960 0.21976 0.22000 0.22669 0.23574 Eigenvalues --- 0.24486 0.26253 0.29998 0.32276 0.34876 Eigenvalues --- 0.34904 0.35000 0.35005 0.35958 0.36676 Eigenvalues --- 0.36917 0.37296 0.37857 0.39863 0.41571 Eigenvalues --- 0.43588 0.44408 0.45836 0.46150 0.49907 Eigenvalues --- 0.82258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.74663579D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75189 -1.91652 0.16462 Iteration 1 RMS(Cart)= 0.04517714 RMS(Int)= 0.00234764 Iteration 2 RMS(Cart)= 0.00262174 RMS(Int)= 0.00100943 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00100942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00009 -0.00279 0.00135 -0.00130 2.63931 R2 2.64234 0.00046 0.00005 0.00176 0.00215 2.64449 R3 2.05663 0.00003 -0.00065 0.00073 0.00008 2.05672 R4 2.64508 0.00077 0.00156 0.00373 0.00508 2.65017 R5 2.05894 -0.00003 -0.00028 0.00033 0.00005 2.05900 R6 2.66410 0.00015 -0.00201 -0.00091 -0.00310 2.66100 R7 2.83385 0.00023 0.00248 -0.00049 0.00164 2.83548 R8 2.64942 0.00062 0.00154 0.00200 0.00340 2.65282 R9 2.80502 0.00080 0.00346 0.00024 0.00426 2.80927 R10 2.63969 -0.00001 -0.00262 0.00137 -0.00104 2.63865 R11 2.05672 -0.00001 0.00030 -0.00007 0.00023 2.05696 R12 2.05823 0.00003 -0.00062 0.00056 -0.00007 2.05817 R13 2.09982 -0.00027 0.00110 -0.00179 -0.00070 2.09912 R14 2.09367 0.00110 0.00153 0.00289 0.00441 2.09808 R15 2.70425 0.00199 0.00235 0.00247 0.00414 2.70838 R16 2.09165 -0.00089 0.00385 -0.00378 0.00007 2.09172 R17 2.08387 0.00103 -0.00004 0.00331 0.00327 2.08714 R18 3.47258 0.00062 -0.00506 -0.00014 -0.00467 3.46791 R19 3.17260 -0.00063 -0.01598 -0.00203 -0.01831 3.15428 R20 2.75243 0.00118 0.00516 0.00025 0.00541 2.75784 A1 2.09404 0.00007 0.00022 -0.00065 -0.00036 2.09369 A2 2.09244 0.00008 -0.00039 0.00159 0.00116 2.09361 A3 2.09668 -0.00016 0.00017 -0.00094 -0.00080 2.09588 A4 2.09885 -0.00008 0.00108 0.00080 0.00139 2.10024 A5 2.08827 0.00013 -0.00097 0.00033 -0.00040 2.08787 A6 2.09605 -0.00004 -0.00010 -0.00113 -0.00099 2.09506 A7 2.09011 0.00001 -0.00149 -0.00064 -0.00164 2.08847 A8 2.09795 -0.00009 -0.01708 -0.00160 -0.01668 2.08126 A9 2.09483 0.00008 0.01835 0.00222 0.01826 2.11309 A10 2.08914 -0.00004 0.00008 0.00010 0.00026 2.08940 A11 2.07501 0.00020 0.00853 0.00077 0.00782 2.08282 A12 2.11874 -0.00016 -0.00878 -0.00079 -0.00808 2.11066 A13 2.09636 -0.00004 0.00071 0.00086 0.00122 2.09758 A14 2.09562 -0.00006 0.00004 -0.00160 -0.00138 2.09424 A15 2.09118 0.00010 -0.00073 0.00071 0.00016 2.09134 A16 2.09780 0.00008 -0.00068 -0.00041 -0.00095 2.09684 A17 2.09492 -0.00016 0.00061 -0.00108 -0.00055 2.09437 A18 2.09044 0.00008 0.00011 0.00146 0.00150 2.09194 A19 1.96482 0.00019 -0.00535 0.00017 -0.00423 1.96059 A20 1.93614 -0.00015 -0.00752 0.00160 -0.00483 1.93131 A21 2.00615 -0.00053 0.01461 0.00230 0.01216 2.01831 A22 1.90661 -0.00009 0.00450 -0.00133 0.00288 1.90949 A23 1.79733 0.00052 0.00644 0.00088 0.00886 1.80618 A24 1.84368 0.00009 -0.01213 -0.00407 -0.01471 1.82896 A25 1.96239 0.00005 -0.00796 0.00465 -0.00277 1.95962 A26 1.94876 -0.00002 -0.00958 0.00339 -0.00674 1.94202 A27 1.88937 0.00006 0.00720 -0.00214 0.00509 1.89446 A28 1.85621 -0.00005 0.00343 -0.00136 0.00201 1.85822 A29 1.90311 0.00007 0.00099 0.00076 0.00197 1.90508 A30 1.90299 -0.00012 0.00633 -0.00559 0.00054 1.90352 A31 2.14944 0.00062 0.01236 0.00455 0.01061 2.16006 A32 1.72627 -0.00025 0.00014 -0.00880 -0.01159 1.71468 A33 1.86652 0.00006 -0.00464 0.00137 -0.00249 1.86404 A34 1.95576 0.00012 0.00657 0.00295 0.00953 1.96529 D1 0.00968 0.00000 0.00623 -0.00548 0.00078 0.01046 D2 -3.12990 0.00000 0.00530 -0.00202 0.00337 -3.12653 D3 -3.13912 0.00002 0.00785 -0.00557 0.00227 -3.13685 D4 0.00448 0.00002 0.00692 -0.00211 0.00486 0.00934 D5 0.00007 0.00006 0.00075 0.00325 0.00395 0.00402 D6 3.13389 0.00004 0.00562 -0.00121 0.00439 3.13829 D7 -3.13429 0.00004 -0.00088 0.00332 0.00245 -3.13184 D8 -0.00047 0.00003 0.00399 -0.00113 0.00289 0.00242 D9 -0.01132 -0.00010 -0.00935 0.00260 -0.00673 -0.01805 D10 3.10401 0.00001 -0.01072 0.00164 -0.00881 3.09520 D11 3.12826 -0.00010 -0.00842 -0.00087 -0.00933 3.11893 D12 -0.03959 0.00001 -0.00979 -0.00183 -0.01141 -0.05101 D13 0.00326 0.00014 0.00555 0.00249 0.00796 0.01122 D14 -3.11216 0.00022 0.00915 -0.00110 0.00788 -3.10428 D15 -3.11212 0.00003 0.00759 0.00350 0.01062 -3.10150 D16 0.05565 0.00011 0.01119 -0.00008 0.01054 0.06618 D17 0.38195 -0.00007 0.07193 0.02158 0.09396 0.47591 D18 -1.76065 0.00002 0.07553 0.02200 0.09681 -1.66384 D19 2.43259 0.00038 0.08671 0.02449 0.11120 2.54378 D20 -2.78598 0.00004 0.07018 0.02058 0.09154 -2.69444 D21 1.35461 0.00013 0.07378 0.02100 0.09439 1.44900 D22 -0.73534 0.00049 0.08496 0.02349 0.10878 -0.62656 D23 0.00642 -0.00008 0.00136 -0.00472 -0.00330 0.00312 D24 -3.12759 -0.00004 -0.00205 -0.00065 -0.00271 -3.13030 D25 3.12117 -0.00015 -0.00214 -0.00102 -0.00297 3.11820 D26 -0.01284 -0.00012 -0.00555 0.00305 -0.00238 -0.01522 D27 2.92962 0.00016 -0.04243 0.00428 -0.03808 2.89154 D28 -1.26873 0.00012 -0.05028 0.00811 -0.04207 -1.31079 D29 0.82616 0.00000 -0.04354 0.00187 -0.04223 0.78392 D30 -0.18535 0.00024 -0.03887 0.00062 -0.03829 -0.22364 D31 1.89949 0.00020 -0.04672 0.00445 -0.04228 1.85721 D32 -2.28881 0.00007 -0.03998 -0.00180 -0.04245 -2.33125 D33 -0.00812 -0.00002 -0.00453 0.00186 -0.00267 -0.01079 D34 3.14122 -0.00001 -0.00939 0.00632 -0.00310 3.13812 D35 3.12591 -0.00006 -0.00112 -0.00221 -0.00327 3.12264 D36 -0.00793 -0.00004 -0.00598 0.00225 -0.00370 -0.01163 D37 0.37840 -0.00057 -0.14387 -0.04737 -0.19144 0.18695 D38 2.52166 -0.00027 -0.13775 -0.04523 -0.18325 2.33841 D39 -1.76204 -0.00012 -0.13470 -0.04788 -0.18211 -1.94415 D40 -0.98321 0.00007 -0.00544 -0.01779 -0.02167 -1.00488 D41 1.04889 0.00012 0.00029 -0.01779 -0.01686 1.03203 D42 -3.12321 -0.00007 -0.00077 -0.02260 -0.02267 3.13730 D43 -1.09112 -0.00003 0.00496 -0.02261 -0.01786 -1.10897 D44 1.14011 0.00001 -0.00882 -0.01832 -0.02645 1.11365 D45 -3.11099 0.00005 -0.00309 -0.01833 -0.02164 -3.13263 D46 0.41085 0.00034 0.09951 0.04212 0.14172 0.55257 D47 -1.55168 0.00036 0.10247 0.04401 0.14724 -1.40444 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.223891 0.001800 NO RMS Displacement 0.045071 0.001200 NO Predicted change in Energy=-1.774389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862974 0.581674 -0.335894 2 6 0 1.737557 1.389367 -0.157746 3 6 0 0.535173 0.836442 0.306252 4 6 0 0.459946 -0.544338 0.572056 5 6 0 1.592497 -1.352013 0.383174 6 6 0 2.789878 -0.788864 -0.062730 7 1 0 -0.616726 2.643088 -0.095224 8 1 0 3.794215 1.018084 -0.692096 9 1 0 1.796579 2.453229 -0.385530 10 6 0 -0.641211 1.736449 0.546103 11 6 0 -0.831235 -1.130973 1.017813 12 1 0 1.536483 -2.421616 0.577163 13 1 0 3.666236 -1.419851 -0.204377 14 1 0 -0.835907 -2.235764 0.949787 15 1 0 -1.041686 -0.881352 2.072918 16 1 0 -0.690751 2.040376 1.612802 17 8 0 -1.925962 1.165153 0.268357 18 16 0 -2.173447 -0.457129 -0.036765 19 8 0 -1.853605 -0.824280 -1.412520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396663 0.000000 3 C 2.428150 1.402408 0.000000 4 C 2.804784 2.429839 1.408142 0.000000 5 C 2.422874 2.798000 2.431704 1.403811 0.000000 6 C 1.399405 2.420970 2.803829 2.427205 1.396313 7 H 4.051624 2.668028 2.179914 3.429894 4.590247 8 H 1.088367 2.157133 3.413363 3.893146 3.408977 9 H 2.154618 1.089574 2.164188 3.418913 3.887471 10 C 3.793512 2.504876 1.500474 2.532827 3.815049 11 C 4.291020 3.785861 2.498822 1.486603 2.515174 12 H 3.407785 3.886401 3.419204 2.164054 1.088494 13 H 2.160702 3.407886 3.892962 3.413160 2.156435 14 H 4.824173 4.581585 3.425266 2.163987 2.645602 15 H 4.815515 4.225662 2.925476 2.149666 3.164755 16 H 4.307457 3.074953 2.158570 3.014632 4.270072 17 O 4.862044 3.695024 2.483278 2.950788 4.327685 18 S 5.151129 4.326678 3.021194 2.704262 3.893521 19 O 5.038050 4.401265 3.379118 3.060953 3.921561 6 7 8 9 10 6 C 0.000000 7 H 4.835731 0.000000 8 H 2.160984 4.738491 0.000000 9 H 3.406172 2.438107 2.478744 0.000000 10 C 4.303516 1.110808 4.660707 2.706388 0.000000 11 C 3.794347 3.940609 5.379314 4.660610 2.912169 12 H 2.155537 5.544334 4.305799 4.975796 4.693913 13 H 1.089134 5.904503 2.489533 4.304554 5.392546 14 H 4.032992 4.994325 5.892481 5.540732 3.997417 15 H 4.387531 4.159700 5.885498 5.021867 3.056865 16 H 4.788192 1.812759 5.145149 3.217233 1.110259 17 O 5.115363 2.007631 5.802113 3.992996 1.433215 18 S 4.974466 3.469603 6.182128 4.934869 2.738479 19 O 4.835816 3.909959 5.984245 5.012048 3.444334 11 12 13 14 15 11 C 0.000000 12 H 2.732402 0.000000 13 H 4.669523 2.479957 0.000000 14 H 1.106893 2.408656 4.718803 0.000000 15 H 1.104466 3.355093 5.257431 1.771496 0.000000 16 H 3.229737 5.093378 5.853089 4.329669 2.978482 17 O 2.651849 4.994876 6.178867 3.635766 2.868198 18 S 1.835139 4.242605 5.920881 2.434305 2.431380 19 O 2.654397 4.242996 5.681810 2.934023 3.579210 16 17 18 19 16 H 0.000000 17 O 2.024671 0.000000 18 S 3.340209 1.669175 0.000000 19 O 4.325628 2.605461 1.459384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952446 0.444321 -0.454837 2 6 0 1.861624 1.299714 -0.284312 3 6 0 0.641736 0.804297 0.198575 4 6 0 0.513446 -0.567102 0.491269 5 6 0 1.611313 -1.422966 0.309962 6 6 0 2.826751 -0.916793 -0.154996 7 1 0 -0.440114 2.647805 -0.229331 8 1 0 3.897596 0.836242 -0.825826 9 1 0 1.961351 2.355873 -0.532816 10 6 0 -0.495844 1.755120 0.429381 11 6 0 -0.796656 -1.092978 0.957185 12 1 0 1.514100 -2.485617 0.524767 13 1 0 3.676066 -1.584978 -0.290667 14 1 0 -0.846007 -2.197778 0.910344 15 1 0 -0.988777 -0.815286 2.008766 16 1 0 -0.524927 2.080830 1.490390 17 8 0 -1.804515 1.230680 0.171606 18 16 0 -2.118999 -0.385830 -0.100683 19 8 0 -1.824761 -0.791365 -1.471364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9724774 0.7860116 0.6572607 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3864416768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009274 -0.000013 -0.002620 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770740155100E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482210 0.000213756 0.000168258 2 6 0.000432324 -0.000491298 -0.000151149 3 6 0.000209343 0.000447824 0.000483237 4 6 -0.000726097 -0.000237430 -0.000032016 5 6 0.000390628 0.000155439 -0.000409152 6 6 -0.000496544 -0.000101770 0.000160687 7 1 0.000089265 -0.000189319 0.000213065 8 1 -0.000011116 -0.000085601 -0.000039777 9 1 -0.000057713 -0.000053937 0.000180417 10 6 0.000729890 0.000481808 -0.001159302 11 6 0.001506481 -0.001530648 -0.000358974 12 1 -0.000046284 0.000125813 0.000070709 13 1 0.000001188 0.000074289 -0.000032846 14 1 -0.000004841 0.000943940 0.000436889 15 1 -0.000489740 0.000146779 0.000240734 16 1 -0.000150397 0.000241787 0.000130112 17 8 -0.000480849 0.000620367 0.001059146 18 16 -0.000142398 -0.000906897 -0.001503842 19 8 -0.000270933 0.000145099 0.000543804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530648 RMS 0.000533037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117701 RMS 0.000250335 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.85D-04 DEPred=-1.77D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 2.2065D+00 1.4094D+00 Trust test= 1.60D+00 RLast= 4.70D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00970 0.01485 0.01589 0.01673 Eigenvalues --- 0.02079 0.02092 0.02112 0.02120 0.02123 Eigenvalues --- 0.02155 0.04329 0.05475 0.06555 0.07293 Eigenvalues --- 0.07960 0.08859 0.09878 0.11747 0.12760 Eigenvalues --- 0.15270 0.15999 0.16000 0.16003 0.16010 Eigenvalues --- 0.19115 0.21819 0.22000 0.22654 0.23767 Eigenvalues --- 0.24521 0.26223 0.29842 0.32151 0.34872 Eigenvalues --- 0.34904 0.34999 0.35005 0.35959 0.36391 Eigenvalues --- 0.37263 0.37749 0.38002 0.40496 0.41579 Eigenvalues --- 0.43494 0.44551 0.45835 0.46092 0.50439 Eigenvalues --- 0.83332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.76382525D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37812 0.18814 -0.65765 0.09139 Iteration 1 RMS(Cart)= 0.03318519 RMS(Int)= 0.00167839 Iteration 2 RMS(Cart)= 0.00149924 RMS(Int)= 0.00115040 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63931 -0.00059 -0.00142 -0.00132 -0.00260 2.63671 R2 2.64449 -0.00021 0.00083 -0.00047 0.00074 2.64523 R3 2.05672 -0.00003 -0.00018 0.00006 -0.00013 2.05659 R4 2.65017 -0.00021 0.00233 0.00006 0.00216 2.65233 R5 2.05900 -0.00009 -0.00012 -0.00016 -0.00027 2.05872 R6 2.66100 0.00032 -0.00158 0.00019 -0.00156 2.65944 R7 2.83548 -0.00006 0.00145 -0.00037 0.00064 2.83613 R8 2.65282 -0.00014 0.00179 -0.00040 0.00124 2.65406 R9 2.80927 -0.00055 0.00277 -0.00290 0.00055 2.80982 R10 2.63865 -0.00059 -0.00127 -0.00141 -0.00244 2.63621 R11 2.05696 -0.00011 0.00016 -0.00039 -0.00024 2.05672 R12 2.05817 -0.00004 -0.00022 -0.00003 -0.00025 2.05792 R13 2.09912 -0.00028 -0.00011 -0.00133 -0.00145 2.09768 R14 2.09808 0.00020 0.00239 0.00020 0.00260 2.10068 R15 2.70838 0.00057 0.00292 -0.00043 0.00166 2.71005 R16 2.09172 -0.00097 0.00077 -0.00329 -0.00252 2.08921 R17 2.08714 0.00036 0.00162 0.00105 0.00266 2.08980 R18 3.46791 0.00057 -0.00281 0.00164 -0.00054 3.46737 R19 3.15428 0.00112 -0.01145 0.00300 -0.00883 3.14545 R20 2.75784 -0.00061 0.00373 -0.00132 0.00242 2.76025 A1 2.09369 0.00008 0.00001 -0.00021 -0.00012 2.09357 A2 2.09361 0.00003 0.00037 0.00067 0.00100 2.09461 A3 2.09588 -0.00011 -0.00038 -0.00047 -0.00089 2.09499 A4 2.10024 0.00008 0.00078 0.00101 0.00125 2.10150 A5 2.08787 0.00006 -0.00031 0.00019 0.00016 2.08803 A6 2.09506 -0.00014 -0.00048 -0.00120 -0.00141 2.09366 A7 2.08847 -0.00015 -0.00107 -0.00108 -0.00158 2.08690 A8 2.08126 0.00002 -0.01124 -0.00138 -0.01043 2.07083 A9 2.11309 0.00013 0.01221 0.00254 0.01210 2.12519 A10 2.08940 -0.00012 0.00014 -0.00017 0.00003 2.08943 A11 2.08282 0.00042 0.00538 0.00212 0.00590 2.08873 A12 2.11066 -0.00030 -0.00562 -0.00190 -0.00594 2.10472 A13 2.09758 0.00005 0.00058 0.00074 0.00094 2.09852 A14 2.09424 -0.00010 -0.00051 -0.00113 -0.00145 2.09279 A15 2.09134 0.00005 -0.00006 0.00039 0.00051 2.09186 A16 2.09684 0.00006 -0.00051 -0.00025 -0.00059 2.09626 A17 2.09437 -0.00010 -0.00013 -0.00046 -0.00067 2.09370 A18 2.09194 0.00004 0.00065 0.00070 0.00127 2.09321 A19 1.96059 0.00012 -0.00276 -0.00054 -0.00226 1.95833 A20 1.93131 0.00008 -0.00413 0.00283 0.00001 1.93133 A21 2.01831 -0.00017 0.00835 0.00212 0.00502 2.02333 A22 1.90949 -0.00013 0.00226 -0.00156 0.00037 1.90986 A23 1.80618 0.00021 0.00557 0.00111 0.00847 1.81466 A24 1.82896 -0.00013 -0.00906 -0.00450 -0.01191 1.81705 A25 1.95962 0.00016 -0.00312 0.00356 0.00101 1.96063 A26 1.94202 0.00026 -0.00550 0.00305 -0.00302 1.93900 A27 1.89446 -0.00020 0.00357 -0.00226 0.00128 1.89573 A28 1.85822 -0.00014 0.00170 -0.00171 -0.00004 1.85819 A29 1.90508 0.00016 0.00183 0.00337 0.00546 1.91054 A30 1.90352 -0.00024 0.00168 -0.00623 -0.00478 1.89874 A31 2.16006 -0.00012 0.00756 -0.00018 0.00012 2.16018 A32 1.71468 -0.00002 -0.00464 -0.00427 -0.01233 1.70235 A33 1.86404 0.00027 -0.00184 0.00313 0.00208 1.86612 A34 1.96529 -0.00003 0.00551 0.00203 0.00765 1.97294 D1 0.01046 -0.00001 0.00259 -0.00131 0.00131 0.01177 D2 -3.12653 -0.00005 0.00324 -0.00262 0.00072 -3.12582 D3 -3.13685 -0.00002 0.00361 -0.00343 0.00016 -3.13669 D4 0.00934 -0.00006 0.00426 -0.00474 -0.00042 0.00891 D5 0.00402 0.00000 0.00177 -0.00069 0.00105 0.00507 D6 3.13829 0.00000 0.00370 -0.00239 0.00129 3.13958 D7 -3.13184 0.00000 0.00075 0.00143 0.00218 -3.12966 D8 0.00242 0.00001 0.00267 -0.00027 0.00243 0.00485 D9 -0.01805 0.00001 -0.00597 0.00249 -0.00346 -0.02150 D10 3.09520 0.00004 -0.00536 0.00569 0.00059 3.09579 D11 3.11893 0.00005 -0.00662 0.00381 -0.00286 3.11607 D12 -0.05101 0.00009 -0.00602 0.00701 0.00118 -0.04983 D13 0.01122 0.00001 0.00501 -0.00167 0.00327 0.01449 D14 -3.10428 -0.00001 0.00745 -0.00379 0.00351 -3.10077 D15 -3.10150 -0.00002 0.00489 -0.00487 -0.00052 -3.10202 D16 0.06618 -0.00004 0.00733 -0.00698 -0.00029 0.06590 D17 0.47591 -0.00004 0.05421 0.01717 0.07193 0.54784 D18 -1.66384 -0.00002 0.05630 0.01750 0.07304 -1.59080 D19 2.54378 0.00020 0.06540 0.01978 0.08514 2.62893 D20 -2.69444 -0.00001 0.05454 0.02036 0.07583 -2.61861 D21 1.44900 0.00001 0.05664 0.02069 0.07694 1.52594 D22 -0.62656 0.00023 0.06573 0.02297 0.08904 -0.53752 D23 0.00312 -0.00003 -0.00070 -0.00033 -0.00097 0.00215 D24 -3.13030 -0.00005 -0.00179 -0.00065 -0.00245 -3.13275 D25 3.11820 0.00000 -0.00308 0.00189 -0.00103 3.11717 D26 -0.01522 -0.00002 -0.00418 0.00156 -0.00251 -0.01773 D27 2.89154 0.00019 -0.02540 0.00676 -0.01858 2.87296 D28 -1.31079 0.00031 -0.02920 0.00909 -0.02002 -1.33082 D29 0.78392 0.00003 -0.02813 0.00180 -0.02695 0.75698 D30 -0.22364 0.00017 -0.02298 0.00459 -0.01843 -0.24207 D31 1.85721 0.00028 -0.02678 0.00692 -0.01988 1.83734 D32 -2.33125 0.00001 -0.02571 -0.00037 -0.02680 -2.35806 D33 -0.01079 0.00002 -0.00271 0.00151 -0.00121 -0.01200 D34 3.13812 0.00002 -0.00463 0.00321 -0.00145 3.13668 D35 3.12264 0.00004 -0.00161 0.00182 0.00026 3.12291 D36 -0.01163 0.00003 -0.00353 0.00352 0.00003 -0.01161 D37 0.18695 -0.00040 -0.11473 -0.03473 -0.14939 0.03757 D38 2.33841 -0.00020 -0.10940 -0.03332 -0.14290 2.19550 D39 -1.94415 -0.00031 -0.10808 -0.03632 -0.14375 -2.08790 D40 -1.00488 0.00006 -0.01058 -0.00840 -0.01731 -1.02219 D41 1.03203 0.00011 -0.00708 -0.00695 -0.01338 1.01864 D42 3.13730 -0.00010 -0.01009 -0.01345 -0.02278 3.11452 D43 -1.10897 -0.00006 -0.00659 -0.01200 -0.01885 -1.12783 D44 1.11365 0.00011 -0.01401 -0.00982 -0.02308 1.09057 D45 -3.13263 0.00015 -0.01052 -0.00838 -0.01916 3.13140 D46 0.55257 0.00024 0.08339 0.02671 0.10992 0.66249 D47 -1.40444 -0.00005 0.08598 0.02468 0.11140 -1.29304 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.168009 0.001800 NO RMS Displacement 0.033062 0.001200 NO Predicted change in Energy=-8.997383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862642 0.582643 -0.326155 2 6 0 1.734754 1.385850 -0.154234 3 6 0 0.530576 0.830514 0.305670 4 6 0 0.458313 -0.550076 0.568898 5 6 0 1.595162 -1.354167 0.385751 6 6 0 2.792562 -0.788387 -0.052665 7 1 0 -0.642579 2.604558 -0.163659 8 1 0 3.794343 1.020824 -0.678759 9 1 0 1.791017 2.449560 -0.382733 10 6 0 -0.640903 1.740602 0.533315 11 6 0 -0.830172 -1.149664 1.006115 12 1 0 1.540553 -2.423584 0.580462 13 1 0 3.672274 -1.415727 -0.188605 14 1 0 -0.832239 -2.251676 0.917619 15 1 0 -1.035971 -0.920093 2.068144 16 1 0 -0.651879 2.111014 1.581362 17 8 0 -1.936359 1.151172 0.357264 18 16 0 -2.180011 -0.451160 -0.021851 19 8 0 -1.861076 -0.764518 -1.412398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395288 0.000000 3 C 2.428822 1.403551 0.000000 4 C 2.804455 2.428998 1.407317 0.000000 5 C 2.421683 2.796204 2.431581 1.404468 0.000000 6 C 1.399797 2.420037 2.804608 2.427313 1.395020 7 H 4.049829 2.671525 2.178025 3.420573 4.580484 8 H 1.088301 2.156450 3.414307 3.892746 3.407368 9 H 2.153360 1.089430 2.164237 3.417531 3.885519 10 C 3.788718 2.498463 1.500814 2.541013 3.820910 11 C 4.291002 3.788678 2.502671 1.486895 2.511756 12 H 3.406945 3.884492 3.418292 2.163656 1.088369 13 H 2.160534 3.406464 3.893607 3.413607 2.155938 14 H 4.820009 4.579292 3.425148 2.163925 2.642098 15 H 4.815606 4.234767 2.936836 2.148845 3.153051 16 H 4.280934 3.038778 2.159923 3.055979 4.299553 17 O 4.880645 3.713997 2.488222 2.945079 4.330032 18 S 5.156520 4.326374 3.016163 2.705461 3.903010 19 O 5.030733 4.374591 3.349012 3.057954 3.940381 6 7 8 9 10 6 C 0.000000 7 H 4.829553 0.000000 8 H 2.160741 4.739179 0.000000 9 H 3.405339 2.448347 2.478353 0.000000 10 C 4.304397 1.110043 4.653881 2.693696 0.000000 11 C 3.791534 3.936717 5.379215 4.664112 2.934791 12 H 2.154587 5.531907 4.304550 4.973732 4.701214 13 H 1.089004 5.897565 2.488359 4.303168 5.393244 14 H 4.027635 4.978769 5.887524 5.538412 4.015293 15 H 4.378680 4.190330 5.885963 5.035198 3.096946 16 H 4.789649 1.813497 5.105443 3.152780 1.111633 17 O 5.127633 2.014338 5.825056 4.015811 1.434095 18 S 4.984090 3.423627 6.187986 4.930870 2.735120 19 O 4.848276 3.794042 5.975737 4.972755 3.398565 11 12 13 14 15 11 C 0.000000 12 H 2.724773 0.000000 13 H 4.665851 2.480217 0.000000 14 H 1.105562 2.402784 4.713086 0.000000 15 H 1.105876 3.333490 5.244630 1.771532 0.000000 16 H 3.315828 5.135283 5.853972 4.416576 3.093880 17 O 2.634104 4.991755 6.192230 3.621112 2.833364 18 S 1.834853 4.253920 5.933586 2.437406 2.428334 19 O 2.657123 4.277273 5.704358 2.949428 3.580387 16 17 18 19 16 H 0.000000 17 O 2.017325 0.000000 18 S 3.386771 1.664501 0.000000 19 O 4.323591 2.609069 1.460662 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954045 0.459119 -0.442120 2 6 0 1.855681 1.303771 -0.277838 3 6 0 0.634714 0.797690 0.194470 4 6 0 0.515261 -0.575574 0.478050 5 6 0 1.622503 -1.421586 0.302524 6 6 0 2.837151 -0.904520 -0.148425 7 1 0 -0.477557 2.604810 -0.296411 8 1 0 3.899048 0.859230 -0.804445 9 1 0 1.948197 2.361445 -0.522017 10 6 0 -0.503243 1.751479 0.413069 11 6 0 -0.791603 -1.123247 0.928624 12 1 0 1.531302 -2.485508 0.512996 13 1 0 3.693798 -1.564212 -0.278395 14 1 0 -0.832606 -2.225672 0.856207 15 1 0 -0.984852 -0.871293 1.987933 16 1 0 -0.496918 2.137141 1.455640 17 8 0 -1.819252 1.205347 0.250322 18 16 0 -2.120402 -0.392766 -0.104516 19 8 0 -1.818377 -0.737156 -1.491494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9827537 0.7840198 0.6569285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4305477027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006847 -0.000017 -0.001653 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771953854017E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061335 -0.000065680 -0.000058284 2 6 -0.000021651 -0.000194860 0.000107545 3 6 0.000247335 0.000636015 0.000224707 4 6 -0.001106148 -0.000373685 -0.000036191 5 6 0.000108332 -0.000017532 -0.000140459 6 6 0.000073849 0.000030437 0.000014895 7 1 0.000106767 -0.000034649 -0.000044949 8 1 0.000049545 -0.000011406 -0.000025412 9 1 0.000000377 0.000078058 0.000176217 10 6 0.000069225 -0.000123940 -0.000230393 11 6 0.001413064 -0.000744849 0.000022437 12 1 -0.000025426 -0.000004188 0.000041999 13 1 0.000037915 -0.000005433 -0.000064793 14 1 -0.000077198 0.000525565 0.000247863 15 1 -0.000413949 -0.000025585 -0.000130021 16 1 -0.000074379 0.000110436 -0.000320868 17 8 0.000041239 0.002342259 0.000796809 18 16 -0.000076221 -0.002595991 -0.001848950 19 8 -0.000414011 0.000475030 0.001267849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595991 RMS 0.000643633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002323205 RMS 0.000315942 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.21D-04 DEPred=-9.00D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 2.3703D+00 1.0879D+00 Trust test= 1.35D+00 RLast= 3.63D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00996 0.01518 0.01578 0.01682 Eigenvalues --- 0.02079 0.02096 0.02113 0.02119 0.02121 Eigenvalues --- 0.02154 0.04325 0.05471 0.06589 0.07277 Eigenvalues --- 0.07981 0.08871 0.09857 0.11837 0.12765 Eigenvalues --- 0.15105 0.15998 0.16000 0.16003 0.16008 Eigenvalues --- 0.19053 0.21679 0.22000 0.22689 0.23891 Eigenvalues --- 0.24512 0.26108 0.29806 0.32129 0.34880 Eigenvalues --- 0.34911 0.35004 0.35019 0.35787 0.36397 Eigenvalues --- 0.37250 0.37769 0.39164 0.41115 0.41584 Eigenvalues --- 0.43573 0.44520 0.45864 0.46428 0.50831 Eigenvalues --- 0.83847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.92746321D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50048 -0.67560 0.56443 -0.35329 -0.03602 Iteration 1 RMS(Cart)= 0.02720400 RMS(Int)= 0.00111634 Iteration 2 RMS(Cart)= 0.00090782 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00082698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63671 0.00011 -0.00163 0.00092 -0.00061 2.63610 R2 2.64523 -0.00008 0.00000 0.00050 0.00078 2.64602 R3 2.05659 0.00005 -0.00022 0.00037 0.00015 2.05674 R4 2.65233 -0.00002 0.00071 0.00118 0.00172 2.65405 R5 2.05872 0.00004 -0.00012 0.00029 0.00017 2.05889 R6 2.65944 0.00052 -0.00114 0.00113 -0.00024 2.65920 R7 2.83613 0.00006 0.00053 0.00030 0.00040 2.83652 R8 2.65406 0.00021 0.00036 0.00153 0.00178 2.65584 R9 2.80982 -0.00055 0.00023 -0.00122 -0.00048 2.80934 R10 2.63621 0.00008 -0.00157 0.00089 -0.00051 2.63570 R11 2.05672 0.00001 -0.00004 0.00016 0.00012 2.05685 R12 2.05792 0.00004 -0.00026 0.00032 0.00006 2.05798 R13 2.09768 0.00000 0.00003 -0.00033 -0.00030 2.09738 R14 2.10068 -0.00026 0.00043 0.00008 0.00051 2.10119 R15 2.71005 0.00012 -0.00050 0.00057 -0.00055 2.70950 R16 2.08921 -0.00054 0.00053 -0.00233 -0.00180 2.08741 R17 2.08980 -0.00005 0.00000 0.00096 0.00096 2.09076 R18 3.46737 0.00031 -0.00170 0.00108 -0.00006 3.46731 R19 3.14545 0.00232 -0.00597 0.00616 -0.00002 3.14544 R20 2.76025 -0.00140 0.00137 -0.00161 -0.00023 2.76002 A1 2.09357 -0.00001 -0.00009 -0.00041 -0.00046 2.09311 A2 2.09461 0.00004 0.00011 0.00075 0.00083 2.09544 A3 2.09499 -0.00003 -0.00002 -0.00033 -0.00038 2.09462 A4 2.10150 0.00017 0.00080 0.00114 0.00152 2.10302 A5 2.08803 -0.00003 -0.00037 -0.00002 -0.00018 2.08784 A6 2.09366 -0.00014 -0.00042 -0.00113 -0.00134 2.09232 A7 2.08690 -0.00011 -0.00090 -0.00060 -0.00104 2.08586 A8 2.07083 -0.00002 -0.00721 -0.00164 -0.00717 2.06366 A9 2.12519 0.00013 0.00812 0.00235 0.00829 2.13348 A10 2.08943 -0.00018 -0.00005 -0.00068 -0.00067 2.08876 A11 2.08873 0.00041 0.00412 0.00236 0.00522 2.09395 A12 2.10472 -0.00023 -0.00402 -0.00162 -0.00446 2.10026 A13 2.09852 0.00014 0.00063 0.00105 0.00141 2.09993 A14 2.09279 -0.00011 -0.00048 -0.00103 -0.00137 2.09142 A15 2.09186 -0.00004 -0.00014 -0.00003 -0.00003 2.09182 A16 2.09626 -0.00002 -0.00042 -0.00042 -0.00072 2.09553 A17 2.09370 -0.00003 0.00012 -0.00036 -0.00030 2.09340 A18 2.09321 0.00004 0.00030 0.00079 0.00103 2.09424 A19 1.95833 -0.00010 -0.00267 -0.00161 -0.00354 1.95479 A20 1.93133 0.00008 -0.00105 0.00156 0.00153 1.93285 A21 2.02333 0.00011 0.00547 0.00201 0.00347 2.02680 A22 1.90986 -0.00006 0.00123 -0.00141 -0.00043 1.90943 A23 1.81466 0.00014 0.00386 0.00127 0.00658 1.82124 A24 1.81705 -0.00018 -0.00689 -0.00203 -0.00777 1.80928 A25 1.96063 0.00015 -0.00173 0.00309 0.00174 1.96237 A26 1.93900 0.00027 -0.00274 0.00239 -0.00068 1.93833 A27 1.89573 -0.00012 0.00264 0.00010 0.00257 1.89830 A28 1.85819 -0.00010 0.00071 -0.00150 -0.00083 1.85736 A29 1.91054 0.00004 0.00115 0.00107 0.00246 1.91300 A30 1.89874 -0.00026 0.00000 -0.00546 -0.00558 1.89316 A31 2.16018 -0.00048 0.00180 -0.00053 -0.00376 2.15643 A32 1.70235 0.00011 -0.00352 -0.00308 -0.00888 1.69348 A33 1.86612 0.00022 -0.00070 0.00269 0.00240 1.86852 A34 1.97294 -0.00027 0.00403 -0.00100 0.00316 1.97610 D1 0.01177 -0.00004 0.00137 -0.00267 -0.00124 0.01052 D2 -3.12582 -0.00007 0.00046 -0.00187 -0.00132 -3.12713 D3 -3.13669 -0.00002 0.00103 -0.00209 -0.00106 -3.13775 D4 0.00891 -0.00005 0.00012 -0.00129 -0.00113 0.00779 D5 0.00507 -0.00001 -0.00007 -0.00064 -0.00073 0.00434 D6 3.13958 -0.00001 0.00070 -0.00036 0.00031 3.13989 D7 -3.12966 -0.00003 0.00027 -0.00122 -0.00092 -3.13058 D8 0.00485 -0.00002 0.00104 -0.00094 0.00012 0.00497 D9 -0.02150 0.00006 -0.00187 0.00436 0.00245 -0.01906 D10 3.09579 0.00009 -0.00327 0.00971 0.00669 3.10248 D11 3.11607 0.00009 -0.00096 0.00356 0.00252 3.11859 D12 -0.04983 0.00012 -0.00236 0.00891 0.00676 -0.04306 D13 0.01449 -0.00003 0.00109 -0.00277 -0.00169 0.01280 D14 -3.10077 -0.00006 -0.00047 -0.00528 -0.00584 -3.10661 D15 -3.10202 -0.00006 0.00258 -0.00823 -0.00588 -3.10790 D16 0.06590 -0.00009 0.00101 -0.01074 -0.01003 0.05587 D17 0.54784 0.00002 0.04423 0.01768 0.06241 0.61025 D18 -1.59080 0.00011 0.04535 0.01951 0.06437 -1.52643 D19 2.62893 0.00022 0.05130 0.01961 0.07099 2.69992 D20 -2.61861 0.00004 0.04276 0.02311 0.06663 -2.55198 D21 1.52594 0.00013 0.04389 0.02494 0.06858 1.59452 D22 -0.53752 0.00024 0.04983 0.02503 0.07521 -0.46231 D23 0.00215 -0.00002 0.00018 -0.00051 -0.00027 0.00188 D24 -3.13275 -0.00002 -0.00100 -0.00039 -0.00137 -3.13412 D25 3.11717 0.00002 0.00194 0.00208 0.00404 3.12121 D26 -0.01773 0.00002 0.00075 0.00220 0.00294 -0.01479 D27 2.87296 0.00009 -0.01722 0.00493 -0.01232 2.86064 D28 -1.33082 0.00025 -0.01946 0.00674 -0.01267 -1.34349 D29 0.75698 0.00002 -0.01941 0.00152 -0.01832 0.73865 D30 -0.24207 0.00006 -0.01889 0.00238 -0.01655 -0.25862 D31 1.83734 0.00022 -0.02112 0.00419 -0.01691 1.82043 D32 -2.35806 -0.00001 -0.02107 -0.00102 -0.02256 -2.38061 D33 -0.01200 0.00004 -0.00070 0.00222 0.00149 -0.01051 D34 3.13668 0.00004 -0.00147 0.00195 0.00045 3.13712 D35 3.12291 0.00004 0.00048 0.00210 0.00258 3.12549 D36 -0.01161 0.00003 -0.00029 0.00182 0.00154 -0.01006 D37 0.03757 -0.00017 -0.08113 -0.02908 -0.11003 -0.07246 D38 2.19550 -0.00012 -0.07844 -0.02892 -0.10740 2.08811 D39 -2.08790 -0.00020 -0.07820 -0.03076 -0.10836 -2.19626 D40 -1.02219 0.00017 -0.00490 -0.00222 -0.00611 -1.02830 D41 1.01864 -0.00002 -0.00217 -0.00375 -0.00557 1.01307 D42 3.11452 0.00003 -0.00519 -0.00677 -0.01148 3.10304 D43 -1.12783 -0.00015 -0.00247 -0.00830 -0.01095 -1.13877 D44 1.09057 0.00027 -0.00667 -0.00252 -0.00873 1.08184 D45 3.13140 0.00009 -0.00395 -0.00405 -0.00819 3.12321 D46 0.66249 0.00000 0.05680 0.01801 0.07445 0.73694 D47 -1.29304 -0.00022 0.05809 0.01686 0.07530 -1.21774 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.122720 0.001800 NO RMS Displacement 0.027143 0.001200 NO Predicted change in Energy=-5.873754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865453 0.584515 -0.315055 2 6 0 1.735595 1.384861 -0.145373 3 6 0 0.528041 0.826827 0.305098 4 6 0 0.456699 -0.554538 0.563785 5 6 0 1.597006 -1.356030 0.383546 6 6 0 2.795806 -0.788101 -0.047347 7 1 0 -0.664449 2.568107 -0.223159 8 1 0 3.798611 1.025018 -0.661099 9 1 0 1.791647 2.449902 -0.368083 10 6 0 -0.641637 1.742948 0.518752 11 6 0 -0.828080 -1.163473 0.998112 12 1 0 1.542754 -2.425905 0.576197 13 1 0 3.677287 -1.413449 -0.181253 14 1 0 -0.829984 -2.263136 0.893700 15 1 0 -1.028398 -0.950308 2.065127 16 1 0 -0.625313 2.169643 1.545395 17 8 0 -1.939980 1.142297 0.422205 18 16 0 -2.188825 -0.447583 -0.003110 19 8 0 -1.881228 -0.723909 -1.403896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394964 0.000000 3 C 2.430391 1.404461 0.000000 4 C 2.805691 2.428940 1.407188 0.000000 5 C 2.421304 2.794896 2.431811 1.405410 0.000000 6 C 1.400212 2.419798 2.806237 2.428880 1.394752 7 H 4.050098 2.677001 2.175579 3.409863 4.569586 8 H 1.088381 2.156732 3.416057 3.894062 3.407012 9 H 2.153031 1.089520 2.164312 3.417181 3.884321 10 C 3.786408 2.494097 1.501024 2.546921 3.825371 11 C 4.292093 3.791306 2.506119 1.486641 2.509146 12 H 3.406830 3.883270 3.418100 2.163721 1.088436 13 H 2.160749 3.406170 3.895270 3.415407 2.156354 14 H 4.819383 4.579274 3.426158 2.164187 2.640715 15 H 4.814875 4.240163 2.945915 2.148528 3.144053 16 H 4.261380 3.008067 2.161415 3.091191 4.326541 17 O 4.893553 3.727041 2.490856 2.939959 4.330519 18 S 5.168004 4.333493 3.016700 2.707693 3.912454 19 O 5.042671 4.371750 3.336169 3.060451 3.961393 6 7 8 9 10 6 C 0.000000 7 H 4.823734 0.000000 8 H 2.160951 4.742555 0.000000 9 H 3.405271 2.463207 2.478721 0.000000 10 C 4.306122 1.109883 4.650083 2.684610 0.000000 11 C 3.790309 3.929755 5.380404 4.667542 2.951581 12 H 2.154379 5.518231 4.304493 4.972636 4.706825 13 H 1.089036 5.891114 2.488190 4.303025 5.394993 14 H 4.025872 4.961420 5.886701 5.538752 4.027998 15 H 4.371887 4.212832 5.885086 5.043272 3.129614 16 H 4.794698 1.813309 5.074435 3.095423 1.111904 17 O 5.135619 2.019011 5.841124 4.032298 1.433805 18 S 4.996444 3.386227 6.200878 4.936880 2.732134 19 O 4.870215 3.702980 5.989246 4.963466 3.364305 11 12 13 14 15 11 C 0.000000 12 H 2.718934 0.000000 13 H 4.663875 2.480934 0.000000 14 H 1.104610 2.399413 4.710943 0.000000 15 H 1.106384 3.317397 5.234902 1.770629 0.000000 16 H 3.383828 5.172902 5.859371 4.485100 3.188524 17 O 2.623846 4.988508 6.200781 3.612669 2.812324 18 S 1.834822 4.263101 5.947765 2.438637 2.424237 19 O 2.659320 4.305951 5.733011 2.958594 3.579482 16 17 18 19 16 H 0.000000 17 O 2.011304 0.000000 18 S 3.419402 1.664493 0.000000 19 O 4.318365 2.611670 1.460539 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.960109 0.467336 -0.429403 2 6 0 1.857208 1.306003 -0.267625 3 6 0 0.632576 0.792710 0.189889 4 6 0 0.516418 -0.582671 0.463771 5 6 0 1.629713 -1.422941 0.291441 6 6 0 2.845942 -0.899259 -0.146598 7 1 0 -0.502968 2.566164 -0.356504 8 1 0 3.906769 0.873282 -0.780992 9 1 0 1.947786 2.366142 -0.502051 10 6 0 -0.506289 1.748866 0.394398 11 6 0 -0.787080 -1.144488 0.905762 12 1 0 1.540742 -2.488299 0.495861 13 1 0 3.706359 -1.554519 -0.274327 14 1 0 -0.825043 -2.244577 0.813421 15 1 0 -0.979103 -0.913227 1.970530 16 1 0 -0.474855 2.186004 1.416284 17 8 0 -1.823680 1.189965 0.305465 18 16 0 -2.124842 -0.395487 -0.102186 19 8 0 -1.828043 -0.697029 -1.500097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9922831 0.7811897 0.6550404 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3761519164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004927 -0.000495 -0.000461 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772768011784E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047075 -0.000244776 0.000016297 2 6 -0.000145217 -0.000279841 0.000127173 3 6 0.000590869 0.000241113 0.000146654 4 6 -0.000480639 -0.000272118 -0.000045480 5 6 -0.000034681 0.000221824 -0.000092909 6 6 -0.000050931 0.000230012 0.000049773 7 1 0.000096029 0.000043395 -0.000193619 8 1 -0.000025898 0.000007499 0.000008523 9 1 0.000041941 0.000041550 0.000145613 10 6 -0.000232761 -0.000206068 0.000057367 11 6 0.000782946 -0.000251649 -0.000071002 12 1 0.000002198 0.000009081 -0.000005166 13 1 -0.000046365 -0.000011032 -0.000057655 14 1 -0.000000607 0.000181342 0.000070067 15 1 -0.000215725 -0.000048616 -0.000087675 16 1 0.000006194 0.000052526 -0.000310406 17 8 0.000109062 0.002647845 0.000494785 18 16 -0.000022697 -0.002913290 -0.001214214 19 8 -0.000326642 0.000551205 0.000961874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913290 RMS 0.000601914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002420401 RMS 0.000306029 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -8.14D-05 DEPred=-5.87D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 2.3703D+00 8.3492D-01 Trust test= 1.39D+00 RLast= 2.78D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.01055 0.01436 0.01565 0.01653 Eigenvalues --- 0.02072 0.02085 0.02102 0.02118 0.02121 Eigenvalues --- 0.02152 0.04319 0.05499 0.06596 0.07236 Eigenvalues --- 0.08218 0.09117 0.09788 0.11707 0.12787 Eigenvalues --- 0.14913 0.16000 0.16001 0.16003 0.16084 Eigenvalues --- 0.18937 0.21599 0.22000 0.22603 0.23753 Eigenvalues --- 0.24525 0.26159 0.29802 0.32105 0.33200 Eigenvalues --- 0.34880 0.34916 0.35004 0.35032 0.36155 Eigenvalues --- 0.36936 0.37463 0.37773 0.40245 0.41606 Eigenvalues --- 0.44048 0.44390 0.45835 0.46278 0.51656 Eigenvalues --- 0.81772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.25258448D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.17095 -2.92860 0.18057 1.61805 -1.04098 Iteration 1 RMS(Cart)= 0.04090626 RMS(Int)= 0.00141896 Iteration 2 RMS(Cart)= 0.00159416 RMS(Int)= 0.00048659 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00048659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63610 -0.00010 -0.00019 -0.00073 -0.00083 2.63527 R2 2.64602 -0.00034 -0.00009 -0.00101 -0.00088 2.64514 R3 2.05674 -0.00002 0.00000 -0.00010 -0.00010 2.05664 R4 2.65405 -0.00027 0.00033 0.00016 0.00035 2.65440 R5 2.05889 0.00001 0.00050 -0.00012 0.00038 2.05928 R6 2.65920 0.00020 0.00063 -0.00150 -0.00142 2.65778 R7 2.83652 0.00025 0.00082 0.00122 0.00149 2.83801 R8 2.65584 -0.00017 0.00186 -0.00132 0.00046 2.65630 R9 2.80934 -0.00040 -0.00196 0.00006 -0.00168 2.80767 R10 2.63570 -0.00016 -0.00014 -0.00094 -0.00093 2.63477 R11 2.05685 -0.00001 0.00056 -0.00036 0.00020 2.05705 R12 2.05798 -0.00002 -0.00003 -0.00018 -0.00021 2.05777 R13 2.09738 0.00016 0.00202 -0.00010 0.00191 2.09929 R14 2.10119 -0.00027 -0.00309 0.00177 -0.00132 2.09988 R15 2.70950 0.00002 -0.00496 0.00190 -0.00336 2.70614 R16 2.08741 -0.00019 0.00153 -0.00159 -0.00006 2.08735 R17 2.09076 -0.00005 -0.00285 0.00260 -0.00025 2.09051 R18 3.46731 0.00008 -0.00155 -0.00082 -0.00178 3.46553 R19 3.14544 0.00242 0.00610 0.00506 0.01134 3.15678 R20 2.76002 -0.00110 -0.00244 -0.00007 -0.00251 2.75751 A1 2.09311 -0.00001 -0.00075 -0.00033 -0.00108 2.09203 A2 2.09544 -0.00001 0.00001 0.00035 0.00036 2.09580 A3 2.09462 0.00002 0.00075 -0.00003 0.00072 2.09534 A4 2.10302 0.00011 0.00243 0.00014 0.00220 2.10522 A5 2.08784 -0.00005 -0.00128 -0.00012 -0.00122 2.08663 A6 2.09232 -0.00006 -0.00115 -0.00002 -0.00098 2.09133 A7 2.08586 -0.00008 -0.00108 -0.00020 -0.00087 2.08499 A8 2.06366 -0.00010 -0.00968 -0.00074 -0.00901 2.05465 A9 2.13348 0.00018 0.01079 0.00103 0.00999 2.14347 A10 2.08876 -0.00013 -0.00163 -0.00002 -0.00159 2.08718 A11 2.09395 0.00035 0.00827 0.00108 0.00824 2.10219 A12 2.10026 -0.00022 -0.00642 -0.00107 -0.00650 2.09376 A13 2.09993 0.00011 0.00235 0.00043 0.00254 2.10247 A14 2.09142 -0.00005 -0.00106 -0.00052 -0.00146 2.08997 A15 2.09182 -0.00006 -0.00127 0.00007 -0.00109 2.09074 A16 2.09553 0.00000 -0.00117 0.00000 -0.00111 2.09442 A17 2.09340 0.00002 0.00084 -0.00015 0.00065 2.09405 A18 2.09424 -0.00002 0.00036 0.00013 0.00046 2.09470 A19 1.95479 -0.00016 -0.00817 -0.00107 -0.00884 1.94595 A20 1.93285 0.00001 0.00130 0.00053 0.00253 1.93538 A21 2.02680 0.00018 0.00788 0.00066 0.00609 2.03289 A22 1.90943 0.00000 0.00053 -0.00121 -0.00089 1.90854 A23 1.82124 0.00014 0.00623 0.00019 0.00750 1.82873 A24 1.80928 -0.00016 -0.00766 0.00092 -0.00617 1.80311 A25 1.96237 0.00003 -0.00140 0.00065 -0.00062 1.96175 A26 1.93833 0.00015 -0.00135 0.00066 -0.00060 1.93772 A27 1.89830 -0.00003 0.00770 0.00136 0.00869 1.90699 A28 1.85736 -0.00004 -0.00046 -0.00061 -0.00121 1.85614 A29 1.91300 0.00004 -0.00131 -0.00013 -0.00116 1.91184 A30 1.89316 -0.00016 -0.00358 -0.00209 -0.00563 1.88753 A31 2.15643 -0.00061 -0.00588 -0.00065 -0.00852 2.14791 A32 1.69348 0.00019 -0.00237 -0.00221 -0.00517 1.68831 A33 1.86852 0.00023 0.00078 0.00347 0.00414 1.87267 A34 1.97610 -0.00045 0.00003 -0.00514 -0.00499 1.97111 D1 0.01052 -0.00001 -0.00115 -0.00093 -0.00201 0.00851 D2 -3.12713 -0.00004 -0.00285 -0.00018 -0.00297 -3.13011 D3 -3.13775 -0.00001 0.00040 -0.00250 -0.00207 -3.13981 D4 0.00779 -0.00004 -0.00130 -0.00175 -0.00303 0.00476 D5 0.00434 -0.00002 -0.00431 0.00033 -0.00396 0.00037 D6 3.13989 -0.00003 -0.00007 -0.00391 -0.00402 3.13586 D7 -3.13058 -0.00002 -0.00586 0.00189 -0.00391 -3.13449 D8 0.00497 -0.00003 -0.00162 -0.00235 -0.00397 0.00100 D9 -0.01906 0.00003 0.00727 0.00125 0.00842 -0.01064 D10 3.10248 0.00009 0.00911 0.00660 0.01584 3.11832 D11 3.11859 0.00007 0.00898 0.00049 0.00938 3.12797 D12 -0.04306 0.00012 0.01081 0.00584 0.01681 -0.02626 D13 0.01280 -0.00003 -0.00797 -0.00096 -0.00886 0.00394 D14 -3.10661 -0.00001 -0.01833 -0.00050 -0.01871 -3.12532 D15 -3.10790 -0.00009 -0.00993 -0.00651 -0.01645 -3.12435 D16 0.05587 -0.00006 -0.02029 -0.00605 -0.02630 0.02957 D17 0.61025 0.00004 0.08122 0.00761 0.08929 0.69954 D18 -1.52643 0.00015 0.08548 0.00955 0.09483 -1.43160 D19 2.69992 0.00023 0.08894 0.00750 0.09680 2.79672 D20 -2.55198 0.00010 0.08314 0.01310 0.09684 -2.45513 D21 1.59452 0.00021 0.08740 0.01504 0.10238 1.69691 D22 -0.46231 0.00028 0.09086 0.01299 0.10436 -0.35795 D23 0.00188 0.00001 0.00257 0.00037 0.00297 0.00485 D24 -3.13412 0.00002 -0.00050 0.00270 0.00225 -3.13187 D25 3.12121 -0.00001 0.01323 -0.00007 0.01296 3.13417 D26 -0.01479 0.00001 0.01016 0.00226 0.01224 -0.00255 D27 2.86064 0.00000 -0.02287 0.00282 -0.02026 2.84038 D28 -1.34349 0.00008 -0.02553 0.00293 -0.02263 -1.36611 D29 0.73865 -0.00004 -0.02576 0.00162 -0.02444 0.71422 D30 -0.25862 0.00003 -0.03340 0.00327 -0.03021 -0.28883 D31 1.82043 0.00010 -0.03605 0.00338 -0.03258 1.78786 D32 -2.38061 -0.00002 -0.03629 0.00207 -0.03439 -2.41500 D33 -0.01051 0.00002 0.00359 -0.00005 0.00347 -0.00704 D34 3.13712 0.00003 -0.00065 0.00419 0.00353 3.14065 D35 3.12549 0.00000 0.00666 -0.00238 0.00419 3.12967 D36 -0.01006 0.00002 0.00242 0.00186 0.00425 -0.00582 D37 -0.07246 -0.00008 -0.11137 -0.01360 -0.12483 -0.19730 D38 2.08811 -0.00008 -0.11230 -0.01442 -0.12655 1.96156 D39 -2.19626 -0.00009 -0.11236 -0.01532 -0.12710 -2.32336 D40 -1.02830 0.00021 0.01071 -0.00057 0.01029 -1.01801 D41 1.01307 -0.00013 0.00997 -0.00603 0.00397 1.01704 D42 3.10304 0.00017 0.00820 -0.00217 0.00613 3.10917 D43 -1.13877 -0.00017 0.00747 -0.00764 -0.00019 -1.13896 D44 1.08184 0.00028 0.01155 -0.00021 0.01132 1.09316 D45 3.12321 -0.00006 0.01081 -0.00567 0.00500 3.12821 D46 0.73694 -0.00013 0.06175 0.00727 0.06866 0.80561 D47 -1.21774 -0.00036 0.06220 0.00605 0.06812 -1.14961 Item Value Threshold Converged? Maximum Force 0.002420 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.168004 0.001800 NO RMS Displacement 0.040754 0.001200 NO Predicted change in Energy=-7.388048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872574 0.588540 -0.292492 2 6 0 1.740315 1.385237 -0.125267 3 6 0 0.526817 0.822857 0.303907 4 6 0 0.455027 -0.559362 0.553676 5 6 0 1.598479 -1.357185 0.375186 6 6 0 2.800587 -0.786563 -0.041086 7 1 0 -0.690900 2.511023 -0.312063 8 1 0 3.808756 1.033776 -0.623835 9 1 0 1.799242 2.453397 -0.332775 10 6 0 -0.643110 1.745606 0.491643 11 6 0 -0.822702 -1.180497 0.988490 12 1 0 1.543486 -2.428689 0.558985 13 1 0 3.682174 -1.411302 -0.176208 14 1 0 -0.824445 -2.277012 0.855287 15 1 0 -1.007428 -0.997127 2.063686 16 1 0 -0.593991 2.251724 1.479677 17 8 0 -1.940336 1.139066 0.496041 18 16 0 -2.207439 -0.444883 0.037445 19 8 0 -1.936098 -0.680923 -1.376754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394525 0.000000 3 C 2.431701 1.404649 0.000000 4 C 2.806816 2.427838 1.406439 0.000000 5 C 2.419702 2.791317 2.430252 1.405654 0.000000 6 C 1.399748 2.418259 2.807006 2.430435 1.394259 7 H 4.049033 2.685720 2.170750 3.389678 4.547153 8 H 1.088329 2.156512 3.417062 3.895140 3.405886 9 H 2.152058 1.089723 2.164044 3.416054 3.880986 10 C 3.783345 2.488204 1.501812 2.553944 3.829568 11 C 4.292490 3.793745 2.510635 1.485754 2.503893 12 H 3.405166 3.879816 3.416319 2.163135 1.088543 13 H 2.160635 3.405002 3.895928 3.416579 2.156096 14 H 4.816298 4.577286 3.426240 2.162946 2.635742 15 H 4.808360 4.244675 2.960249 2.147217 3.125927 16 H 4.233655 2.962369 2.163401 3.140083 4.364750 17 O 4.908051 3.740831 2.494744 2.936961 4.332330 18 S 5.194550 4.354374 3.025611 2.714465 3.928278 19 O 5.090235 4.399005 3.339450 3.075518 4.002482 6 7 8 9 10 6 C 0.000000 7 H 4.810196 0.000000 8 H 2.160933 4.746195 0.000000 9 H 3.403691 2.490895 2.477536 0.000000 10 C 4.307520 1.110896 4.644363 2.673148 0.000000 11 C 3.787273 3.916137 5.380799 4.671779 2.973414 12 H 2.153361 5.491080 4.303390 4.969447 4.712799 13 H 1.088923 5.875956 2.488935 4.301841 5.396311 14 H 4.020669 4.930093 5.883508 5.538230 4.043089 15 H 4.356074 4.248704 5.877326 5.052379 3.182237 16 H 4.802819 1.812997 5.029149 3.008857 1.111206 17 O 5.145182 2.023953 5.858094 4.049549 1.432028 18 S 5.020282 3.340572 6.230435 4.958889 2.729773 19 O 4.922535 3.587841 6.042386 4.986644 3.324269 11 12 13 14 15 11 C 0.000000 12 H 2.709485 0.000000 13 H 4.658723 2.479832 0.000000 14 H 1.104577 2.391213 4.703514 0.000000 15 H 1.106252 3.289476 5.213543 1.769693 0.000000 16 H 3.474725 5.227116 5.869012 4.577381 3.326714 17 O 2.621447 4.986968 6.210387 3.611628 2.809119 18 S 1.833878 4.275152 5.972198 2.436849 2.418812 19 O 2.661504 4.348480 5.791351 2.960622 3.577575 16 17 18 19 16 H 0.000000 17 O 2.004543 0.000000 18 S 3.457591 1.670494 0.000000 19 O 4.308232 2.611463 1.459212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974958 0.473109 -0.407461 2 6 0 1.868256 1.306409 -0.247704 3 6 0 0.636288 0.785354 0.181009 4 6 0 0.519760 -0.592500 0.437935 5 6 0 1.637643 -1.427343 0.266951 6 6 0 2.858456 -0.897617 -0.148937 7 1 0 -0.525288 2.508139 -0.447407 8 1 0 3.925753 0.886456 -0.738509 9 1 0 1.961794 2.371006 -0.460732 10 6 0 -0.504095 1.745952 0.360499 11 6 0 -0.778296 -1.170200 0.872419 12 1 0 1.547996 -2.495536 0.456300 13 1 0 3.720016 -1.550880 -0.278221 14 1 0 -0.814672 -2.266807 0.745056 15 1 0 -0.959948 -0.975210 1.946092 16 1 0 -0.441490 2.255590 1.345958 17 8 0 -1.820022 1.181129 0.364441 18 16 0 -2.136308 -0.395955 -0.086466 19 8 0 -1.868860 -0.648186 -1.498610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0089352 0.7754183 0.6496937 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1890746811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005797 -0.001752 0.000650 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774122772505E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072323 0.000043181 -0.000050343 2 6 0.000073513 0.000243149 -0.000071476 3 6 0.000124078 0.000132443 0.000326262 4 6 0.000049361 -0.000043447 0.000118673 5 6 0.000078747 -0.000306698 -0.000008629 6 6 0.000092469 -0.000075579 -0.000052318 7 1 0.000012841 -0.000017163 -0.000062256 8 1 0.000010563 0.000022707 0.000018478 9 1 0.000010913 0.000005087 0.000029402 10 6 -0.000209196 0.000086772 -0.000622770 11 6 -0.000576714 -0.000208242 -0.000554873 12 1 0.000034070 -0.000045689 0.000008246 13 1 0.000014315 -0.000024602 0.000014106 14 1 0.000050516 0.000005948 0.000004772 15 1 -0.000007917 0.000052800 0.000305386 16 1 0.000009401 0.000080213 0.000106735 17 8 -0.000053060 0.000949924 0.000326035 18 16 0.000212847 -0.001208262 0.000543050 19 8 0.000000930 0.000307457 -0.000378479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208262 RMS 0.000285743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869677 RMS 0.000160112 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.35D-04 DEPred=-7.39D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.3703D+00 1.0508D+00 Trust test= 1.83D+00 RLast= 3.50D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00832 0.01495 0.01528 0.01651 Eigenvalues --- 0.02075 0.02084 0.02101 0.02119 0.02121 Eigenvalues --- 0.02166 0.04319 0.05242 0.06280 0.07212 Eigenvalues --- 0.07604 0.08915 0.10137 0.11454 0.12819 Eigenvalues --- 0.14271 0.15981 0.16000 0.16002 0.16006 Eigenvalues --- 0.18785 0.21095 0.22000 0.22707 0.23941 Eigenvalues --- 0.24539 0.26301 0.29200 0.31948 0.33488 Eigenvalues --- 0.34880 0.34917 0.35011 0.35054 0.35984 Eigenvalues --- 0.36736 0.37331 0.37866 0.40278 0.41615 Eigenvalues --- 0.43808 0.44399 0.45840 0.46273 0.53549 Eigenvalues --- 0.86028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.35429697D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55857 -1.48026 -0.40648 1.48290 -1.15472 Iteration 1 RMS(Cart)= 0.07874194 RMS(Int)= 0.03829361 Iteration 2 RMS(Cart)= 0.03603937 RMS(Int)= 0.00804617 Iteration 3 RMS(Cart)= 0.00185217 RMS(Int)= 0.00790028 Iteration 4 RMS(Cart)= 0.00001287 RMS(Int)= 0.00790027 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00790027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63527 0.00015 -0.00199 -0.00068 -0.00171 2.63356 R2 2.64514 0.00021 0.00094 0.00042 0.00412 2.64926 R3 2.05664 0.00001 0.00000 -0.00009 -0.00010 2.05655 R4 2.65440 0.00021 0.00585 -0.00018 0.00389 2.65829 R5 2.05928 0.00000 0.00076 -0.00028 0.00049 2.05977 R6 2.65778 0.00043 -0.00529 0.00232 -0.00448 2.65331 R7 2.83801 0.00031 0.00403 0.00119 0.00017 2.83818 R8 2.65630 0.00032 0.00437 0.00050 0.00393 2.66023 R9 2.80767 0.00028 0.00208 -0.00032 0.00830 2.81597 R10 2.63477 0.00015 -0.00189 -0.00069 -0.00078 2.63398 R11 2.05705 0.00004 0.00067 -0.00001 0.00066 2.05771 R12 2.05777 0.00002 -0.00032 -0.00003 -0.00035 2.05741 R13 2.09929 0.00003 0.00263 -0.00048 0.00216 2.10145 R14 2.09988 0.00013 0.00223 -0.00045 0.00177 2.10165 R15 2.70614 0.00007 -0.00105 -0.00442 -0.01218 2.69396 R16 2.08735 -0.00001 0.00067 -0.00017 0.00050 2.08785 R17 2.09051 0.00031 0.00259 0.00076 0.00335 2.09387 R18 3.46553 -0.00030 -0.00800 -0.00297 -0.00543 3.46009 R19 3.15678 0.00087 -0.00057 0.00232 -0.00094 3.15583 R20 2.75751 0.00032 0.00153 0.00052 0.00204 2.75955 A1 2.09203 0.00008 -0.00209 0.00067 -0.00096 2.09107 A2 2.09580 -0.00005 0.00164 -0.00068 0.00072 2.09652 A3 2.09534 -0.00002 0.00047 0.00000 0.00024 2.09558 A4 2.10522 -0.00003 0.00475 0.00005 0.00063 2.10585 A5 2.08663 0.00001 -0.00243 0.00007 -0.00028 2.08635 A6 2.09133 0.00002 -0.00232 -0.00010 -0.00035 2.09099 A7 2.08499 -0.00003 -0.00281 -0.00082 0.00140 2.08639 A8 2.05465 -0.00005 -0.03044 -0.00136 -0.01477 2.03989 A9 2.14347 0.00009 0.03333 0.00221 0.01344 2.15690 A10 2.08718 0.00001 -0.00223 0.00049 -0.00200 2.08518 A11 2.10219 0.00003 0.02034 0.00084 0.01081 2.11300 A12 2.09376 -0.00004 -0.01786 -0.00136 -0.00875 2.08501 A13 2.10247 -0.00007 0.00517 -0.00059 0.00211 2.10459 A14 2.08997 0.00007 -0.00350 0.00075 -0.00151 2.08845 A15 2.09074 0.00000 -0.00168 -0.00015 -0.00059 2.09014 A16 2.09442 0.00004 -0.00269 0.00019 -0.00118 2.09324 A17 2.09405 0.00000 0.00058 0.00027 0.00019 2.09423 A18 2.09470 -0.00004 0.00211 -0.00045 0.00100 2.09570 A19 1.94595 0.00000 -0.01820 0.00075 -0.01143 1.93452 A20 1.93538 -0.00006 -0.00152 0.00097 0.01103 1.94641 A21 2.03289 0.00005 0.02215 0.00181 -0.01550 2.01739 A22 1.90854 0.00002 0.00179 -0.00021 -0.00070 1.90784 A23 1.82873 0.00011 0.01965 0.00105 0.03377 1.86250 A24 1.80311 -0.00013 -0.02331 -0.00478 -0.01603 1.78708 A25 1.96175 -0.00006 -0.00435 -0.00003 -0.00116 1.96059 A26 1.93772 -0.00001 -0.00778 -0.00143 -0.01124 1.92648 A27 1.90699 -0.00001 0.01920 0.00023 0.01684 1.92384 A28 1.85614 0.00000 0.00038 -0.00041 -0.00035 1.85579 A29 1.91184 0.00012 -0.00114 0.00284 0.00373 1.91557 A30 1.88753 -0.00005 -0.00703 -0.00120 -0.00878 1.87875 A31 2.14791 -0.00027 -0.00135 -0.00542 -0.05178 2.09613 A32 1.68831 0.00028 -0.01809 0.00201 -0.03868 1.64963 A33 1.87267 0.00027 0.00309 0.00502 0.00912 1.88178 A34 1.97111 -0.00041 0.00096 -0.00441 -0.00122 1.96989 D1 0.00851 0.00003 -0.00277 0.00268 0.00012 0.00863 D2 -3.13011 0.00001 -0.00108 -0.00108 -0.00169 -3.13180 D3 -3.13981 0.00002 -0.00074 0.00148 0.00071 -3.13910 D4 0.00476 0.00001 0.00095 -0.00228 -0.00110 0.00366 D5 0.00037 -0.00001 -0.00201 -0.00223 -0.00439 -0.00402 D6 3.13586 -0.00001 -0.00160 -0.00069 -0.00242 3.13344 D7 -3.13449 -0.00001 -0.00405 -0.00103 -0.00499 -3.13948 D8 0.00100 0.00000 -0.00364 0.00051 -0.00302 -0.00202 D9 -0.01064 -0.00002 0.00667 -0.00063 0.00603 -0.00461 D10 3.11832 0.00006 0.01485 0.00151 0.01759 3.13591 D11 3.12797 0.00000 0.00498 0.00314 0.00785 3.13581 D12 -0.02626 0.00008 0.01316 0.00529 0.01941 -0.00685 D13 0.00394 -0.00001 -0.00582 -0.00183 -0.00788 -0.00394 D14 -3.12532 0.00008 -0.02166 0.00032 -0.02225 3.13562 D15 -3.12435 -0.00009 -0.01366 -0.00406 -0.02004 3.13879 D16 0.02957 -0.00001 -0.02951 -0.00191 -0.03441 -0.00483 D17 0.69954 0.00002 0.22894 0.01445 0.24850 0.94805 D18 -1.43160 0.00003 0.24065 0.01352 0.24969 -1.18192 D19 2.79672 0.00021 0.25689 0.01782 0.27302 3.06975 D20 -2.45513 0.00011 0.23697 0.01665 0.26047 -2.19466 D21 1.69691 0.00012 0.24868 0.01573 0.26166 1.95856 D22 -0.35795 0.00029 0.26492 0.02002 0.28500 -0.07296 D23 0.00485 0.00002 0.00112 0.00227 0.00370 0.00854 D24 -3.13187 0.00002 0.00108 -0.00025 0.00090 -3.13097 D25 3.13417 -0.00006 0.01742 0.00014 0.01797 -3.13105 D26 -0.00255 -0.00006 0.01739 -0.00238 0.01517 0.01262 D27 2.84038 -0.00007 -0.07041 -0.00492 -0.07535 2.76503 D28 -1.36611 -0.00011 -0.07826 -0.00644 -0.08416 -1.45027 D29 0.71422 -0.00018 -0.07945 -0.00866 -0.09135 0.62287 D30 -0.28883 0.00001 -0.08655 -0.00277 -0.08976 -0.37860 D31 1.78786 -0.00003 -0.09440 -0.00430 -0.09857 1.68928 D32 -2.41500 -0.00010 -0.09558 -0.00652 -0.10576 -2.52076 D33 -0.00704 -0.00002 0.00283 -0.00024 0.00247 -0.00457 D34 3.14065 -0.00002 0.00243 -0.00179 0.00050 3.14115 D35 3.12967 -0.00001 0.00286 0.00229 0.00527 3.13494 D36 -0.00582 -0.00001 0.00246 0.00074 0.00330 -0.00252 D37 -0.19730 -0.00015 -0.37521 -0.02634 -0.39416 -0.59145 D38 1.96156 -0.00002 -0.37035 -0.02339 -0.39310 1.56845 D39 -2.32336 -0.00001 -0.36968 -0.02513 -0.38768 -2.71104 D40 -1.01801 0.00012 -0.00379 0.00112 0.00591 -1.01210 D41 1.01704 -0.00013 -0.00933 -0.00141 -0.00850 1.00853 D42 3.10917 0.00011 -0.01005 -0.00084 -0.00644 3.10273 D43 -1.13896 -0.00014 -0.01559 -0.00337 -0.02085 -1.15982 D44 1.09316 0.00007 -0.00602 -0.00120 -0.00317 1.08998 D45 3.12821 -0.00018 -0.01155 -0.00373 -0.01759 3.11062 D46 0.80561 0.00006 0.24042 0.01659 0.24800 1.05361 D47 -1.14961 -0.00026 0.24553 0.01124 0.25724 -0.89237 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.457883 0.001800 NO RMS Displacement 0.109879 0.001200 NO Predicted change in Energy=-2.265156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887537 0.598425 -0.244029 2 6 0 1.746318 1.384708 -0.097241 3 6 0 0.523596 0.808572 0.292423 4 6 0 0.454025 -0.573540 0.529772 5 6 0 1.608611 -1.362802 0.369414 6 6 0 2.817149 -0.782339 -0.011766 7 1 0 -0.806096 2.319195 -0.501686 8 1 0 3.829545 1.053614 -0.543645 9 1 0 1.803915 2.456346 -0.287858 10 6 0 -0.649870 1.735522 0.431881 11 6 0 -0.821694 -1.218116 0.951203 12 1 0 1.555754 -2.436464 0.543026 13 1 0 3.705109 -1.400550 -0.132964 14 1 0 -0.836014 -2.301556 0.735260 15 1 0 -0.962104 -1.116708 2.045608 16 1 0 -0.517404 2.435816 1.285642 17 8 0 -1.894431 1.111473 0.738342 18 16 0 -2.242807 -0.404909 0.131628 19 8 0 -2.040132 -0.499002 -1.311467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393618 0.000000 3 C 2.433138 1.406705 0.000000 4 C 2.809670 2.428560 1.404069 0.000000 5 C 2.420408 2.790259 2.428591 1.407735 0.000000 6 C 1.401930 2.418694 2.807831 2.433355 1.393844 7 H 4.082935 2.748027 2.163485 3.319597 4.488510 8 H 1.088277 2.156093 3.418824 3.897947 3.406655 9 H 2.151285 1.089981 2.165894 3.416274 3.880212 10 C 3.776651 2.478862 1.501901 2.561237 3.834612 11 C 4.299627 3.803763 2.520171 1.490148 2.503156 12 H 3.406413 3.879126 3.414442 2.164364 1.088891 13 H 2.162559 3.405261 3.896563 3.419460 2.156180 14 H 4.820137 4.577121 3.423089 2.166209 2.644104 15 H 4.796233 4.264321 2.997944 2.144344 3.078760 16 H 4.160471 2.853354 2.172116 3.251344 4.448473 17 O 4.908715 3.745385 2.477387 2.897933 4.304584 18 S 5.241014 4.378154 3.025124 2.731275 3.975867 19 O 5.160009 4.399990 3.294680 3.101055 4.109116 6 7 8 9 10 6 C 0.000000 7 H 4.794521 0.000000 8 H 2.162999 4.805478 0.000000 9 H 3.404695 2.622343 2.477148 0.000000 10 C 4.307745 1.112037 4.634847 2.656816 0.000000 11 C 3.789246 3.824095 5.387889 4.683029 3.003864 12 H 2.152915 5.411659 4.304837 4.969058 4.720445 13 H 1.088736 5.858620 2.491399 4.302810 5.396280 14 H 4.026371 4.783541 5.887291 5.536571 4.052738 15 H 4.315941 4.280008 5.862971 5.085532 3.291933 16 H 4.812383 1.814245 4.914543 2.804433 1.112145 17 O 5.133047 2.044685 5.866067 4.066882 1.425583 18 S 5.076039 3.144196 6.281460 4.973802 2.684967 19 O 5.036138 3.181325 6.119908 4.955659 3.156769 11 12 13 14 15 11 C 0.000000 12 H 2.702451 0.000000 13 H 4.658394 2.479880 0.000000 14 H 1.104842 2.403270 4.710352 0.000000 15 H 1.108026 3.215450 5.158451 1.771094 0.000000 16 H 3.681802 5.346829 5.878755 4.779866 3.660018 17 O 2.573531 4.952755 6.198732 3.573377 2.746446 18 S 1.831003 4.327301 6.036474 2.437357 2.410431 19 O 2.668593 4.485900 5.933755 2.981307 3.579617 16 17 18 19 16 H 0.000000 17 O 1.987366 0.000000 18 S 3.518307 1.669995 0.000000 19 O 4.204383 2.610858 1.460292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996932 0.511645 -0.349587 2 6 0 1.869555 1.317983 -0.204638 3 6 0 0.629988 0.759609 0.156627 4 6 0 0.529416 -0.624928 0.367225 5 6 0 1.670296 -1.434266 0.208847 6 6 0 2.895645 -0.871434 -0.144061 7 1 0 -0.657501 2.311032 -0.628310 8 1 0 3.952134 0.953135 -0.627113 9 1 0 1.951285 2.391547 -0.374458 10 6 0 -0.526717 1.707346 0.296398 11 6 0 -0.764962 -1.251229 0.758213 12 1 0 1.593516 -2.509638 0.361696 13 1 0 3.772809 -1.505120 -0.263945 14 1 0 -0.797667 -2.330027 0.521989 15 1 0 -0.919453 -1.167044 1.852182 16 1 0 -0.392940 2.389089 1.164843 17 8 0 -1.787842 1.103039 0.573279 18 16 0 -2.157357 -0.394651 -0.066459 19 8 0 -1.935331 -0.466402 -1.507989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0636000 0.7648561 0.6439225 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3403746937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.023697 -0.003302 -0.001310 Ang= -2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774454219603E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191505 -0.001311048 0.000023819 2 6 0.000134604 -0.000401247 0.000036795 3 6 0.002689754 0.001274971 0.000839920 4 6 -0.000937955 -0.002035831 0.000401950 5 6 -0.000166320 0.000117108 0.000123452 6 6 -0.000441905 0.001162202 -0.000116381 7 1 -0.000071575 -0.000080504 0.000132444 8 1 -0.000020899 -0.000111028 0.000041629 9 1 -0.000113726 -0.000207539 0.000025397 10 6 0.000849061 0.002430858 -0.000523393 11 6 0.001098946 -0.001100444 -0.001560549 12 1 0.000021429 0.000173218 -0.000027586 13 1 -0.000026657 0.000078037 0.000029969 14 1 0.000349160 0.000331112 -0.000185371 15 1 0.000105212 -0.000095237 0.000066238 16 1 0.000375937 -0.000034553 -0.000149734 17 8 -0.002808796 0.005437257 0.000103563 18 16 -0.000852497 -0.006627573 0.001721936 19 8 0.000007733 0.001000239 -0.000984098 ------------------------------------------------------------------- Cartesian Forces: Max 0.006627573 RMS 0.001437019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005604547 RMS 0.000878454 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -3.31D-05 DEPred=-2.27D-04 R= 1.46D-01 Trust test= 1.46D-01 RLast= 1.03D+00 DXMaxT set to 1.41D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00949 0.01323 0.01472 0.01657 Eigenvalues --- 0.02071 0.02081 0.02103 0.02118 0.02122 Eigenvalues --- 0.02156 0.04237 0.05067 0.06388 0.07209 Eigenvalues --- 0.07776 0.09238 0.09803 0.11599 0.12692 Eigenvalues --- 0.13988 0.15961 0.16000 0.16002 0.16007 Eigenvalues --- 0.17759 0.20099 0.22000 0.22716 0.24066 Eigenvalues --- 0.24545 0.26227 0.28296 0.31455 0.33819 Eigenvalues --- 0.34889 0.34920 0.35009 0.35055 0.35695 Eigenvalues --- 0.36342 0.37280 0.37814 0.40165 0.41645 Eigenvalues --- 0.44262 0.45553 0.45833 0.46393 0.52930 Eigenvalues --- 0.83980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.70909355D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46671 2.00268 -2.31398 0.72120 0.12339 Iteration 1 RMS(Cart)= 0.01975122 RMS(Int)= 0.00096375 Iteration 2 RMS(Cart)= 0.00034817 RMS(Int)= 0.00089585 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00089585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63356 -0.00008 0.00053 0.00073 0.00119 2.63474 R2 2.64926 -0.00139 -0.00424 0.00140 -0.00305 2.64621 R3 2.05655 -0.00008 -0.00020 0.00022 0.00001 2.05656 R4 2.65829 -0.00036 -0.00327 0.00231 -0.00082 2.65747 R5 2.05977 -0.00021 0.00019 -0.00011 0.00008 2.05985 R6 2.65331 0.00216 0.00071 0.00280 0.00316 2.65647 R7 2.83818 0.00261 0.00169 0.00284 0.00469 2.84288 R8 2.66023 -0.00067 -0.00308 0.00243 -0.00058 2.65966 R9 2.81597 -0.00112 -0.00655 0.00171 -0.00562 2.81036 R10 2.63398 -0.00055 -0.00022 0.00062 0.00026 2.63424 R11 2.05771 -0.00018 -0.00013 0.00023 0.00010 2.05780 R12 2.05741 -0.00007 -0.00015 0.00023 0.00008 2.05749 R13 2.10145 -0.00014 0.00210 -0.00119 0.00091 2.10235 R14 2.10165 -0.00009 -0.00364 0.00090 -0.00273 2.09892 R15 2.69396 0.00318 0.00182 -0.00042 0.00219 2.69615 R16 2.08785 -0.00029 0.00147 -0.00118 0.00029 2.08814 R17 2.09387 0.00004 -0.00329 0.00222 -0.00108 2.09279 R18 3.46009 0.00027 0.00040 -0.00326 -0.00313 3.45696 R19 3.15583 0.00560 0.01827 0.00541 0.02431 3.18014 R20 2.75955 0.00091 -0.00487 0.00257 -0.00230 2.75725 A1 2.09107 0.00028 -0.00068 0.00040 -0.00036 2.09071 A2 2.09652 -0.00004 -0.00069 0.00029 -0.00035 2.09617 A3 2.09558 -0.00023 0.00136 -0.00069 0.00072 2.09630 A4 2.10585 0.00014 0.00146 -0.00001 0.00173 2.10758 A5 2.08635 0.00003 -0.00150 0.00057 -0.00107 2.08528 A6 2.09099 -0.00017 0.00004 -0.00056 -0.00066 2.09032 A7 2.08639 -0.00069 -0.00096 -0.00038 -0.00172 2.08468 A8 2.03989 0.00041 0.00198 -0.00269 -0.00194 2.03794 A9 2.15690 0.00028 -0.00098 0.00308 0.00356 2.16046 A10 2.08518 -0.00017 -0.00071 -0.00030 -0.00094 2.08424 A11 2.11300 0.00124 0.00121 0.00494 0.00666 2.11966 A12 2.08501 -0.00107 -0.00039 -0.00465 -0.00574 2.07927 A13 2.10459 0.00011 0.00131 0.00004 0.00149 2.10608 A14 2.08845 -0.00004 0.00000 0.00007 0.00000 2.08846 A15 2.09014 -0.00007 -0.00131 -0.00011 -0.00149 2.08865 A16 2.09324 0.00033 -0.00031 0.00025 -0.00022 2.09303 A17 2.09423 -0.00021 0.00119 -0.00048 0.00079 2.09502 A18 2.09570 -0.00012 -0.00089 0.00024 -0.00057 2.09513 A19 1.93452 -0.00009 -0.00363 0.00056 -0.00371 1.93081 A20 1.94641 0.00012 -0.00345 0.00212 -0.00231 1.94411 A21 2.01739 -0.00058 0.01365 -0.00674 0.01062 2.02801 A22 1.90784 -0.00001 -0.00061 0.00107 0.00066 1.90850 A23 1.86250 0.00052 -0.01360 0.00824 -0.00629 1.85621 A24 1.78708 0.00008 0.00751 -0.00513 0.00101 1.78808 A25 1.96059 -0.00024 -0.00188 -0.00152 -0.00381 1.95678 A26 1.92648 -0.00022 0.00605 -0.00561 0.00105 1.92753 A27 1.92384 0.00023 0.00146 0.00663 0.00788 1.93172 A28 1.85579 0.00010 -0.00089 -0.00015 -0.00112 1.85467 A29 1.91557 0.00028 -0.00645 0.00462 -0.00182 1.91375 A30 1.87875 -0.00015 0.00171 -0.00439 -0.00254 1.87620 A31 2.09613 -0.00103 0.01826 -0.01390 0.01052 2.10665 A32 1.64963 0.00122 0.02205 0.00011 0.02527 1.67490 A33 1.88178 0.00000 -0.00106 0.00362 0.00211 1.88389 A34 1.96989 -0.00152 -0.01030 -0.00899 -0.01938 1.95051 D1 0.00863 0.00003 -0.00213 0.00080 -0.00132 0.00731 D2 -3.13180 0.00007 -0.00244 0.00245 -0.00009 -3.13189 D3 -3.13910 0.00004 -0.00255 0.00162 -0.00087 -3.13997 D4 0.00366 0.00007 -0.00286 0.00327 0.00035 0.00401 D5 -0.00402 0.00008 -0.00300 0.00037 -0.00255 -0.00657 D6 3.13344 0.00001 -0.00504 0.00202 -0.00303 3.13041 D7 -3.13948 0.00008 -0.00257 -0.00046 -0.00299 3.14071 D8 -0.00202 0.00000 -0.00462 0.00119 -0.00347 -0.00549 D9 -0.00461 -0.00017 0.00751 -0.00214 0.00528 0.00067 D10 3.13591 0.00031 0.00818 0.01335 0.02123 -3.12604 D11 3.13581 -0.00020 0.00782 -0.00380 0.00405 3.13986 D12 -0.00685 0.00028 0.00849 0.01170 0.02000 0.01315 D13 -0.00394 0.00019 -0.00779 0.00231 -0.00534 -0.00928 D14 3.13562 0.00040 -0.01113 0.00044 -0.01034 3.12528 D15 3.13879 -0.00032 -0.00845 -0.01427 -0.02247 3.11633 D16 -0.00483 -0.00012 -0.01179 -0.01615 -0.02747 -0.03230 D17 0.94805 0.00019 -0.06291 0.05203 -0.01117 0.93688 D18 -1.18192 0.00018 -0.05719 0.04879 -0.00782 -1.18974 D19 3.06975 0.00038 -0.07383 0.05847 -0.01468 3.05507 D20 -2.19466 0.00069 -0.06224 0.06821 0.00554 -2.18912 D21 1.95856 0.00068 -0.05652 0.06497 0.00889 1.96745 D22 -0.07296 0.00089 -0.07316 0.07465 0.00203 -0.07093 D23 0.00854 -0.00008 0.00275 -0.00117 0.00153 0.01007 D24 -3.13097 0.00000 0.00429 -0.00217 0.00219 -3.12878 D25 -3.13105 -0.00028 0.00618 0.00066 0.00640 -3.12465 D26 0.01262 -0.00021 0.00773 -0.00034 0.00706 0.01968 D27 2.76503 -0.00014 0.02312 -0.01865 0.00418 2.76921 D28 -1.45027 -0.00032 0.02481 -0.02358 0.00102 -1.44926 D29 0.62287 -0.00050 0.03161 -0.02835 0.00349 0.62636 D30 -0.37860 0.00007 0.01974 -0.02052 -0.00080 -0.37940 D31 1.68928 -0.00011 0.02143 -0.02545 -0.00397 1.68532 D32 -2.52076 -0.00029 0.02823 -0.03022 -0.00149 -2.52225 D33 -0.00457 -0.00006 0.00267 -0.00018 0.00245 -0.00213 D34 3.14115 0.00001 0.00472 -0.00183 0.00292 -3.13911 D35 3.13494 -0.00014 0.00113 0.00082 0.00179 3.13673 D36 -0.00252 -0.00006 0.00317 -0.00083 0.00226 -0.00026 D37 -0.59145 0.00076 0.13814 -0.08121 0.05610 -0.53535 D38 1.56845 0.00065 0.13203 -0.07867 0.05358 1.62203 D39 -2.71104 0.00088 0.12925 -0.07656 0.05235 -2.65869 D40 -1.01210 0.00087 0.01926 0.01904 0.03678 -0.97532 D41 1.00853 -0.00029 0.01672 0.01028 0.02650 1.03503 D42 3.10273 0.00082 0.02495 0.01324 0.03747 3.14020 D43 -1.15982 -0.00034 0.02241 0.00447 0.02718 -1.13264 D44 1.08998 0.00064 0.02854 0.01341 0.04112 1.13110 D45 3.11062 -0.00053 0.02600 0.00464 0.03084 3.14145 D46 1.05361 -0.00112 -0.10781 0.03786 -0.06947 0.98414 D47 -0.89237 -0.00133 -0.11443 0.03603 -0.07881 -0.97119 Item Value Threshold Converged? Maximum Force 0.005605 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.084560 0.001800 NO RMS Displacement 0.019746 0.001200 NO Predicted change in Energy=-2.827224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891988 0.598620 -0.234969 2 6 0 1.752868 1.387665 -0.080914 3 6 0 0.526910 0.814014 0.300595 4 6 0 0.453490 -0.571090 0.529075 5 6 0 1.605840 -1.361484 0.361063 6 6 0 2.816332 -0.782499 -0.016645 7 1 0 -0.784078 2.327824 -0.517794 8 1 0 3.835654 1.053946 -0.529134 9 1 0 1.815400 2.460889 -0.261003 10 6 0 -0.648676 1.745077 0.420165 11 6 0 -0.814791 -1.221228 0.953901 12 1 0 1.550554 -2.436542 0.525345 13 1 0 3.700932 -1.403948 -0.145950 14 1 0 -0.822504 -2.303467 0.730939 15 1 0 -0.948463 -1.129275 2.049407 16 1 0 -0.525875 2.445008 1.273787 17 8 0 -1.908279 1.136370 0.700276 18 16 0 -2.251417 -0.418338 0.155163 19 8 0 -2.084880 -0.533857 -1.289765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394245 0.000000 3 C 2.434505 1.406271 0.000000 4 C 2.810383 2.428413 1.405741 0.000000 5 C 2.418974 2.788329 2.429102 1.407430 0.000000 6 C 1.400313 2.417581 2.809083 2.434240 1.393979 7 H 4.072296 2.740594 2.163347 3.321327 4.482754 8 H 1.088283 2.156448 3.419621 3.898664 3.405704 9 H 2.151224 1.090024 2.165132 3.416420 3.878327 10 C 3.778870 2.479160 1.504385 2.567345 3.838886 11 C 4.297146 3.803950 2.523724 1.487177 2.496114 12 H 3.404370 3.877247 3.415330 2.164134 1.088943 13 H 2.161618 3.404745 3.897842 3.419822 2.155986 14 H 4.811709 4.573413 3.424150 2.161028 2.630779 15 H 4.790935 4.262680 3.001906 2.142067 3.070650 16 H 4.167406 2.854094 2.171543 3.257392 4.457202 17 O 4.920001 3.751986 2.488735 2.919364 4.324739 18 S 5.257472 4.399054 3.042851 2.734898 3.976222 19 O 5.211939 4.458909 3.341772 3.122961 4.126937 6 7 8 9 10 6 C 0.000000 7 H 4.784162 0.000000 8 H 2.161987 4.792162 0.000000 9 H 3.403108 2.615517 2.476452 0.000000 10 C 4.311116 1.112518 4.635520 2.654815 0.000000 11 C 3.784111 3.842213 5.385392 4.685284 3.018515 12 H 2.152164 5.407202 4.303151 4.967225 4.725845 13 H 1.088777 5.846341 2.491228 4.301794 5.399623 14 H 4.014145 4.796840 5.878643 5.535484 4.064173 15 H 4.308423 4.309185 5.856885 5.085884 3.317559 16 H 4.822070 1.813880 4.920214 2.799535 1.110700 17 O 5.149561 2.041344 5.874607 4.067455 1.426740 18 S 5.083720 3.185493 6.299866 5.000214 2.705433 19 O 5.069964 3.236857 6.176762 5.023847 3.190624 11 12 13 14 15 11 C 0.000000 12 H 2.693605 0.000000 13 H 4.651324 2.478107 0.000000 14 H 1.104994 2.385663 4.694629 0.000000 15 H 1.107456 3.205745 5.148972 1.770015 0.000000 16 H 3.691488 5.357355 5.890331 4.788600 3.681802 17 O 2.611189 4.975925 6.215509 3.607260 2.806162 18 S 1.829346 4.320320 6.040906 2.434547 2.406508 19 O 2.668265 4.486782 5.961626 2.967887 3.577154 16 17 18 19 16 H 0.000000 17 O 1.988087 0.000000 18 S 3.525275 1.682858 0.000000 19 O 4.227993 2.604056 1.459074 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 3.008371 0.499550 -0.347295 2 6 0 1.886690 1.313769 -0.196302 3 6 0 0.641922 0.764450 0.159223 4 6 0 0.531690 -0.621831 0.364609 5 6 0 1.666759 -1.437503 0.199821 6 6 0 2.896144 -0.882533 -0.152030 7 1 0 -0.620287 2.322482 -0.652833 8 1 0 3.966858 0.936148 -0.621241 9 1 0 1.977786 2.387813 -0.358420 10 6 0 -0.512278 1.722056 0.277500 11 6 0 -0.757852 -1.247242 0.761646 12 1 0 1.583084 -2.513313 0.346205 13 1 0 3.767126 -1.523376 -0.279094 14 1 0 -0.788701 -2.325363 0.521407 15 1 0 -0.904646 -1.169113 1.856546 16 1 0 -0.384538 2.405390 1.143751 17 8 0 -1.790103 1.140100 0.530632 18 16 0 -2.163185 -0.397058 -0.043794 19 8 0 -1.979196 -0.494105 -1.487963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0587374 0.7612306 0.6377027 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8463926926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004325 -0.001533 0.001639 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777403274641E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332668 -0.000190120 0.000133174 2 6 0.000129822 -0.000218764 0.000036039 3 6 0.000531810 0.000241627 0.000075606 4 6 0.000704488 0.000172400 0.000039115 5 6 0.000071158 -0.000013167 0.000150900 6 6 -0.000288071 0.000271760 -0.000075904 7 1 0.000011579 -0.000195693 0.000242778 8 1 -0.000008983 -0.000049387 0.000001163 9 1 -0.000091395 -0.000165540 -0.000034052 10 6 0.000578093 0.000199668 -0.001121941 11 6 -0.000934365 0.000259265 -0.000943204 12 1 0.000017957 0.000118511 -0.000003758 13 1 0.000026357 0.000049949 0.000067374 14 1 -0.000075539 -0.000000295 -0.000246502 15 1 0.000208553 -0.000087724 0.000603895 16 1 0.000301293 0.000311639 0.000340696 17 8 -0.001306792 -0.000769472 0.000028379 18 16 0.000201094 -0.000071688 0.002388794 19 8 0.000255608 0.000137032 -0.001682551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388794 RMS 0.000540811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684565 RMS 0.000273775 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.95D-04 DEPred=-2.83D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.3703D+00 5.3535D-01 Trust test= 1.04D+00 RLast= 1.78D-01 DXMaxT set to 1.41D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00848 0.01421 0.01469 0.01646 Eigenvalues --- 0.02072 0.02081 0.02102 0.02118 0.02122 Eigenvalues --- 0.02156 0.04231 0.05019 0.06118 0.07150 Eigenvalues --- 0.07441 0.09112 0.09897 0.11656 0.12778 Eigenvalues --- 0.14032 0.15961 0.16000 0.16001 0.16004 Eigenvalues --- 0.18040 0.20334 0.22000 0.22720 0.24045 Eigenvalues --- 0.24542 0.25976 0.29190 0.31677 0.33603 Eigenvalues --- 0.34874 0.34915 0.35002 0.35023 0.35789 Eigenvalues --- 0.36527 0.37256 0.37832 0.40609 0.41776 Eigenvalues --- 0.43464 0.44679 0.45834 0.46225 0.52959 Eigenvalues --- 0.83514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.65471711D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90441 0.32342 1.00411 -3.23407 2.00213 Iteration 1 RMS(Cart)= 0.05627641 RMS(Int)= 0.00237858 Iteration 2 RMS(Cart)= 0.00257437 RMS(Int)= 0.00112532 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00112532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63474 -0.00033 -0.00030 0.00030 -0.00006 2.63468 R2 2.64621 -0.00038 -0.00142 0.00053 -0.00111 2.64510 R3 2.05656 -0.00003 -0.00045 0.00032 -0.00013 2.05643 R4 2.65747 -0.00035 -0.00205 0.00173 -0.00015 2.65731 R5 2.05985 -0.00016 0.00023 -0.00042 -0.00019 2.05966 R6 2.65647 -0.00012 -0.00258 0.00243 -0.00076 2.65571 R7 2.84288 0.00012 0.00063 0.00204 0.00297 2.84585 R8 2.65966 -0.00022 -0.00204 0.00225 0.00026 2.65992 R9 2.81036 0.00041 0.00133 0.00092 0.00106 2.81142 R10 2.63424 -0.00030 -0.00034 0.00028 -0.00022 2.63402 R11 2.05780 -0.00012 0.00014 -0.00011 0.00003 2.05784 R12 2.05749 -0.00002 -0.00047 0.00031 -0.00016 2.05733 R13 2.10235 -0.00031 0.00337 -0.00219 0.00117 2.10353 R14 2.09892 0.00049 -0.00198 0.00123 -0.00076 2.09816 R15 2.69615 0.00128 -0.00603 0.00325 -0.00160 2.69455 R16 2.08814 0.00005 0.00361 -0.00183 0.00178 2.08991 R17 2.09279 0.00056 -0.00136 0.00253 0.00116 2.09395 R18 3.45696 -0.00053 -0.00301 -0.00371 -0.00723 3.44973 R19 3.18014 -0.00044 0.01147 0.00497 0.01746 3.19760 R20 2.75725 0.00168 -0.00194 0.00339 0.00146 2.75871 A1 2.09071 0.00008 -0.00060 0.00019 -0.00049 2.09022 A2 2.09617 0.00000 -0.00103 0.00105 0.00006 2.09623 A3 2.09630 -0.00008 0.00163 -0.00123 0.00043 2.09673 A4 2.10758 -0.00002 -0.00036 0.00059 0.00053 2.10811 A5 2.08528 0.00008 -0.00109 0.00104 -0.00020 2.08508 A6 2.09032 -0.00006 0.00145 -0.00164 -0.00034 2.08999 A7 2.08468 -0.00005 0.00149 -0.00068 0.00034 2.08502 A8 2.03794 0.00021 0.00007 -0.00240 -0.00362 2.03433 A9 2.16046 -0.00016 -0.00156 0.00288 0.00292 2.16338 A10 2.08424 0.00006 -0.00098 -0.00057 -0.00133 2.08291 A11 2.11966 0.00002 0.00153 0.00659 0.00825 2.12791 A12 2.07927 -0.00008 -0.00053 -0.00605 -0.00707 2.07221 A13 2.10608 -0.00012 0.00066 0.00043 0.00118 2.10725 A14 2.08846 0.00007 0.00060 -0.00051 0.00004 2.08850 A15 2.08865 0.00005 -0.00126 0.00009 -0.00122 2.08743 A16 2.09303 0.00005 -0.00016 0.00009 -0.00026 2.09276 A17 2.09502 -0.00007 0.00137 -0.00104 0.00043 2.09545 A18 2.09513 0.00001 -0.00122 0.00096 -0.00016 2.09497 A19 1.93081 0.00004 -0.00606 0.00002 -0.00660 1.92421 A20 1.94411 -0.00027 0.00279 0.00205 0.00344 1.94754 A21 2.02801 0.00007 -0.00400 -0.00704 -0.00653 2.02149 A22 1.90850 0.00004 -0.00044 0.00089 0.00066 1.90916 A23 1.85621 0.00004 0.00436 0.00921 0.01241 1.86862 A24 1.78808 0.00009 0.00421 -0.00488 -0.00241 1.78567 A25 1.95678 -0.00013 -0.00414 -0.00152 -0.00604 1.95074 A26 1.92753 -0.00020 -0.00205 -0.00539 -0.00662 1.92091 A27 1.93172 0.00033 0.00864 0.00940 0.01729 1.94901 A28 1.85467 0.00007 0.00019 -0.00070 -0.00071 1.85396 A29 1.91375 -0.00012 -0.00534 0.00217 -0.00276 1.91099 A30 1.87620 0.00003 0.00247 -0.00456 -0.00190 1.87430 A31 2.10665 -0.00019 -0.01577 -0.01473 -0.02254 2.08411 A32 1.67490 0.00012 0.00017 -0.00046 0.00331 1.67821 A33 1.88389 0.00001 0.00217 0.00229 0.00382 1.88772 A34 1.95051 -0.00027 -0.01091 -0.00869 -0.01961 1.93090 D1 0.00731 0.00003 0.00016 -0.00111 -0.00088 0.00643 D2 -3.13189 0.00004 -0.00141 0.00160 0.00017 -3.13172 D3 -3.13997 0.00002 -0.00019 0.00066 0.00053 -3.13944 D4 0.00401 0.00003 -0.00176 0.00337 0.00159 0.00560 D5 -0.00657 0.00002 -0.00418 0.00161 -0.00252 -0.00909 D6 3.13041 0.00002 -0.00584 0.00458 -0.00130 3.12911 D7 3.14071 0.00003 -0.00382 -0.00017 -0.00393 3.13678 D8 -0.00549 0.00004 -0.00548 0.00280 -0.00271 -0.00820 D9 0.00067 -0.00007 0.00634 -0.00197 0.00426 0.00493 D10 -3.12604 0.00001 0.00811 0.01251 0.02049 -3.10555 D11 3.13986 -0.00008 0.00791 -0.00469 0.00320 -3.14012 D12 0.01315 0.00001 0.00968 0.00979 0.01943 0.03258 D13 -0.00928 0.00005 -0.00881 0.00453 -0.00419 -0.01347 D14 3.12528 0.00015 -0.01543 -0.00173 -0.01674 3.10854 D15 3.11633 -0.00003 -0.01090 -0.01108 -0.02176 3.09457 D16 -0.03230 0.00006 -0.01753 -0.01734 -0.03431 -0.06661 D17 0.93688 0.00000 0.04273 0.06652 0.10879 1.04566 D18 -1.18974 0.00011 0.04559 0.06395 0.11019 -1.07955 D19 3.05507 0.00015 0.04072 0.07364 0.11526 -3.11286 D20 -2.18912 0.00009 0.04472 0.08173 0.12585 -2.06327 D21 1.96745 0.00019 0.04757 0.07917 0.12725 2.09470 D22 -0.07093 0.00023 0.04271 0.08885 0.13232 0.06139 D23 0.01007 0.00000 0.00491 -0.00407 0.00084 0.01092 D24 -3.12878 0.00000 0.00552 -0.00508 0.00054 -3.12824 D25 -3.12465 -0.00009 0.01137 0.00199 0.01293 -3.11172 D26 0.01968 -0.00010 0.01198 0.00099 0.01262 0.03231 D27 2.76921 -0.00023 -0.01785 -0.02708 -0.04551 2.72370 D28 -1.44926 -0.00035 -0.02178 -0.03250 -0.05454 -1.50380 D29 0.62636 -0.00022 -0.01457 -0.03564 -0.05020 0.57616 D30 -0.37940 -0.00013 -0.02445 -0.03330 -0.05797 -0.43736 D31 1.68532 -0.00025 -0.02837 -0.03872 -0.06700 1.61832 D32 -2.52225 -0.00013 -0.02116 -0.04186 -0.06265 -2.58490 D33 -0.00213 -0.00004 0.00163 0.00099 0.00254 0.00041 D34 -3.13911 -0.00004 0.00328 -0.00198 0.00132 -3.13779 D35 3.13673 -0.00003 0.00102 0.00199 0.00284 3.13957 D36 -0.00026 -0.00004 0.00268 -0.00097 0.00162 0.00137 D37 -0.53535 -0.00012 -0.02865 -0.09805 -0.12781 -0.66317 D38 1.62203 0.00001 -0.03556 -0.09556 -0.13115 1.49088 D39 -2.65869 0.00011 -0.03295 -0.09316 -0.12674 -2.78543 D40 -0.97532 0.00008 0.02274 0.02351 0.04433 -0.93098 D41 1.03503 -0.00016 0.01157 0.01451 0.02543 1.06046 D42 3.14020 0.00010 0.02549 0.01745 0.04202 -3.10097 D43 -1.13264 -0.00014 0.01433 0.00845 0.02311 -1.10952 D44 1.13110 0.00005 0.02676 0.01963 0.04530 1.17640 D45 3.14145 -0.00018 0.01560 0.01063 0.02639 -3.11534 D46 0.98414 -0.00013 -0.00134 0.04487 0.04404 1.02819 D47 -0.97119 -0.00013 -0.00070 0.04492 0.04361 -0.92758 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.216526 0.001800 NO RMS Displacement 0.056188 0.001200 NO Predicted change in Energy=-6.813611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903133 0.603825 -0.204405 2 6 0 1.761294 1.390455 -0.058625 3 6 0 0.529850 0.812560 0.297674 4 6 0 0.453884 -0.573884 0.514437 5 6 0 1.609602 -1.361316 0.354707 6 6 0 2.824727 -0.778959 -0.001922 7 1 0 -0.827499 2.232046 -0.602337 8 1 0 3.850906 1.062944 -0.478539 9 1 0 1.825788 2.465441 -0.226493 10 6 0 -0.651278 1.743012 0.381974 11 6 0 -0.810565 -1.236442 0.933429 12 1 0 1.553831 -2.437824 0.509151 13 1 0 3.710724 -1.399363 -0.125838 14 1 0 -0.824676 -2.306636 0.654900 15 1 0 -0.910142 -1.202281 2.036489 16 1 0 -0.503025 2.521919 1.159206 17 8 0 -1.884122 1.147236 0.779872 18 16 0 -2.273828 -0.403954 0.227491 19 8 0 -2.177597 -0.471093 -1.227630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394215 0.000000 3 C 2.434775 1.406189 0.000000 4 C 2.811148 2.428240 1.405341 0.000000 5 C 2.418183 2.786772 2.427932 1.407568 0.000000 6 C 1.399729 2.416705 2.808764 2.435073 1.393862 7 H 4.089874 2.775923 2.160406 3.280604 4.446081 8 H 1.088215 2.156402 3.419739 3.899355 3.405111 9 H 2.150993 1.089923 2.164768 3.415932 3.876673 10 C 3.778284 2.477686 1.505958 2.570396 3.840465 11 C 4.298001 3.807785 2.529686 1.487740 2.491530 12 H 3.403147 3.875711 3.414420 2.164298 1.088960 13 H 2.161282 3.404098 3.897426 3.420289 2.155710 14 H 4.806844 4.567805 3.419318 2.157980 2.628584 15 H 4.777520 4.271809 3.025994 2.138245 3.033610 16 H 4.140101 2.808997 2.175080 3.303845 4.493319 17 O 4.917511 3.748506 2.484308 2.915302 4.322003 18 S 5.291794 4.425379 3.057032 2.748022 4.001719 19 O 5.293039 4.510743 3.362230 3.157539 4.199900 6 7 8 9 10 6 C 0.000000 7 H 4.771311 0.000000 8 H 2.161670 4.823858 0.000000 9 H 3.402123 2.689919 2.476213 0.000000 10 C 4.311650 1.113138 4.633858 2.651037 0.000000 11 C 3.781471 3.793320 5.386107 4.690386 3.034242 12 H 2.151326 5.358528 4.302030 4.965596 4.728432 13 H 1.088691 5.831780 2.491386 4.301142 5.399950 14 H 4.010405 4.709595 5.873655 5.529424 4.062537 15 H 4.275929 4.331839 5.841592 5.104761 3.388094 16 H 4.828866 1.814482 4.875196 2.710484 1.110299 17 O 5.147300 2.050309 5.872075 4.063726 1.425895 18 S 5.117472 3.119131 6.337400 5.024578 2.695551 19 O 5.159495 3.085566 6.265562 5.064840 3.134124 11 12 13 14 15 11 C 0.000000 12 H 2.685833 0.000000 13 H 4.646573 2.476651 0.000000 14 H 1.105935 2.386577 4.690687 0.000000 15 H 1.108072 3.151268 5.105575 1.770789 0.000000 16 H 3.777676 5.408538 5.897751 4.865463 3.847731 17 O 2.618784 4.974482 6.213516 3.614869 2.836892 18 S 1.825520 4.343608 6.077051 2.429592 2.401966 19 O 2.669216 4.561578 6.062009 2.956946 3.577087 16 17 18 19 16 H 0.000000 17 O 1.985214 0.000000 18 S 3.544654 1.692096 0.000000 19 O 4.178433 2.595223 1.459844 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 3.026918 0.508981 -0.316433 2 6 0 1.899334 1.316080 -0.171584 3 6 0 0.649128 0.755844 0.145413 4 6 0 0.539552 -0.633858 0.323478 5 6 0 1.681268 -1.441691 0.164933 6 6 0 2.915263 -0.876633 -0.152588 7 1 0 -0.659808 2.227669 -0.742153 8 1 0 3.989433 0.954499 -0.559934 9 1 0 1.989881 2.393464 -0.309339 10 6 0 -0.513469 1.709152 0.231912 11 6 0 -0.746676 -1.279645 0.700235 12 1 0 1.599674 -2.520433 0.289398 13 1 0 3.790200 -1.512629 -0.276044 14 1 0 -0.777938 -2.341568 0.392930 15 1 0 -0.867287 -1.272418 1.801699 16 1 0 -0.364144 2.463903 1.032423 17 8 0 -1.766275 1.129980 0.589980 18 16 0 -2.177747 -0.397293 -0.011115 19 8 0 -2.054221 -0.428127 -1.465397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865997 0.7534160 0.6302746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6097854210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008033 -0.003151 0.000654 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778495447167E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241918 0.000207512 0.000177063 2 6 0.000208889 -0.000200438 -0.000064745 3 6 -0.000058785 0.000611432 -0.000387352 4 6 0.000773722 0.000423022 0.000296956 5 6 0.000196643 -0.000203045 0.000153494 6 6 -0.000188065 -0.000069086 -0.000056728 7 1 -0.000118175 -0.000221717 0.000487774 8 1 0.000026607 -0.000028556 -0.000055628 9 1 -0.000076748 -0.000096793 -0.000043816 10 6 0.000603487 -0.000461329 -0.001085059 11 6 -0.000911992 0.000049718 -0.000820341 12 1 -0.000000165 0.000090352 0.000018278 13 1 0.000077089 0.000024008 0.000062451 14 1 -0.000222858 0.000018928 -0.000211883 15 1 0.000151661 -0.000143036 0.000684507 16 1 0.000199290 0.000359729 0.000358044 17 8 -0.001126690 -0.002422651 -0.000264195 18 16 0.000525111 0.002242031 0.002500222 19 8 0.000182897 -0.000180079 -0.001749043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500222 RMS 0.000702820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263203 RMS 0.000345965 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.09D-04 DEPred=-6.81D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.3703D+00 1.2460D+00 Trust test= 1.60D+00 RLast= 4.15D-01 DXMaxT set to 1.41D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00608 0.01425 0.01629 0.01651 Eigenvalues --- 0.02075 0.02082 0.02102 0.02118 0.02125 Eigenvalues --- 0.02154 0.04185 0.04974 0.05979 0.07072 Eigenvalues --- 0.07390 0.09282 0.10029 0.11843 0.12734 Eigenvalues --- 0.14076 0.15959 0.15999 0.16000 0.16003 Eigenvalues --- 0.17679 0.20170 0.22000 0.22725 0.24039 Eigenvalues --- 0.24534 0.25823 0.28989 0.31973 0.34826 Eigenvalues --- 0.34897 0.34953 0.35002 0.35020 0.36058 Eigenvalues --- 0.37055 0.37331 0.38447 0.40905 0.41960 Eigenvalues --- 0.43178 0.44651 0.45848 0.46231 0.53022 Eigenvalues --- 0.82916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.17207228D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32673 -2.38401 0.31273 0.23283 0.51172 Iteration 1 RMS(Cart)= 0.02343700 RMS(Int)= 0.00461073 Iteration 2 RMS(Cart)= 0.00069592 RMS(Int)= 0.00457227 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00457227 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00457227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 -0.00023 0.00037 0.00029 0.00006 2.63475 R2 2.64510 0.00008 -0.00086 0.00093 -0.00171 2.64339 R3 2.05643 0.00003 -0.00006 0.00023 0.00017 2.05660 R4 2.65731 -0.00015 -0.00241 0.00079 -0.00046 2.65685 R5 2.05966 -0.00009 -0.00090 0.00028 -0.00061 2.05904 R6 2.65571 -0.00010 -0.00029 0.00227 0.00435 2.66006 R7 2.84585 -0.00039 -0.00191 -0.00017 0.00222 2.84807 R8 2.65992 0.00008 -0.00221 0.00111 -0.00051 2.65941 R9 2.81142 0.00071 0.00202 0.00091 -0.00080 2.81062 R10 2.63402 -0.00010 0.00050 0.00040 -0.00028 2.63374 R11 2.05784 -0.00009 -0.00065 0.00007 -0.00058 2.05726 R12 2.05733 0.00004 0.00007 0.00024 0.00031 2.05764 R13 2.10353 -0.00051 -0.00199 -0.00090 -0.00289 2.10063 R14 2.09816 0.00053 0.00124 -0.00019 0.00105 2.09921 R15 2.69455 0.00072 0.00636 -0.00215 0.00810 2.70265 R16 2.08991 0.00004 0.00171 -0.00049 0.00123 2.09114 R17 2.09395 0.00066 0.00032 0.00075 0.00107 2.09502 R18 3.44973 -0.00033 -0.00132 0.00132 -0.00414 3.44559 R19 3.19760 -0.00226 -0.00764 -0.00002 -0.00752 3.19008 R20 2.75871 0.00176 0.00413 0.00007 0.00420 2.76291 A1 2.09022 0.00006 0.00100 -0.00006 0.00077 2.09099 A2 2.09623 0.00001 -0.00027 0.00007 -0.00012 2.09611 A3 2.09673 -0.00007 -0.00073 -0.00001 -0.00066 2.09607 A4 2.10811 -0.00002 -0.00272 0.00046 0.00057 2.10869 A5 2.08508 0.00007 0.00170 -0.00017 0.00011 2.08519 A6 2.08999 -0.00005 0.00102 -0.00028 -0.00069 2.08930 A7 2.08502 0.00001 0.00167 -0.00029 -0.00213 2.08289 A8 2.03433 0.00038 0.01286 0.00087 0.00223 2.03656 A9 2.16338 -0.00039 -0.01500 -0.00057 0.00012 2.16350 A10 2.08291 0.00010 0.00153 -0.00058 0.00105 2.08395 A11 2.12791 -0.00023 -0.00836 0.00289 0.00172 2.12963 A12 2.07221 0.00014 0.00654 -0.00224 -0.00266 2.06954 A13 2.10725 -0.00016 -0.00289 0.00041 -0.00081 2.10644 A14 2.08850 0.00007 0.00193 -0.00038 0.00071 2.08921 A15 2.08743 0.00009 0.00096 -0.00003 0.00009 2.08753 A16 2.09276 0.00002 0.00133 0.00003 0.00060 2.09337 A17 2.09545 -0.00006 -0.00073 -0.00012 -0.00048 2.09497 A18 2.09497 0.00004 -0.00059 0.00008 -0.00013 2.09484 A19 1.92421 0.00020 0.00821 0.00122 0.00507 1.92928 A20 1.94754 -0.00029 -0.00251 0.00177 -0.00756 1.93998 A21 2.02149 0.00031 -0.01147 -0.00100 0.01190 2.03338 A22 1.90916 0.00002 0.00115 -0.00045 0.00215 1.91130 A23 1.86862 -0.00030 -0.00586 -0.00027 -0.01486 1.85377 A24 1.78567 0.00004 0.01083 -0.00151 0.00260 1.78827 A25 1.95074 0.00003 -0.00281 0.00150 -0.00218 1.94857 A26 1.92091 -0.00012 -0.00121 -0.00044 -0.00259 1.91832 A27 1.94901 0.00019 -0.00239 0.00301 0.00413 1.95314 A28 1.85396 0.00003 0.00113 -0.00072 0.00087 1.85484 A29 1.91099 -0.00014 -0.00393 -0.00026 -0.00627 1.90472 A30 1.87430 0.00001 0.00958 -0.00349 0.00616 1.88046 A31 2.08411 0.00006 0.00189 -0.00600 0.01729 2.10140 A32 1.67821 0.00004 0.00912 0.00249 0.02232 1.70053 A33 1.88772 -0.00011 -0.00607 0.00031 -0.00480 1.88292 A34 1.93090 0.00014 -0.00206 -0.00005 -0.00473 1.92617 D1 0.00643 0.00004 0.00116 0.00074 0.00166 0.00809 D2 -3.13172 0.00004 0.00311 -0.00158 0.00131 -3.13041 D3 -3.13944 0.00000 0.00215 -0.00136 0.00070 -3.13875 D4 0.00560 0.00000 0.00410 -0.00369 0.00035 0.00595 D5 -0.00909 0.00000 0.00466 -0.00094 0.00369 -0.00540 D6 3.12911 0.00002 0.00534 -0.00202 0.00350 3.13261 D7 3.13678 0.00004 0.00366 0.00116 0.00465 3.14143 D8 -0.00820 0.00005 0.00435 0.00009 0.00446 -0.00374 D9 0.00493 -0.00005 -0.00873 0.00066 -0.00783 -0.00291 D10 -3.10555 -0.00006 -0.01647 0.00030 -0.01661 -3.12216 D11 -3.14012 -0.00004 -0.01068 0.00300 -0.00748 3.13558 D12 0.03258 -0.00005 -0.01842 0.00263 -0.01626 0.01632 D13 -0.01347 0.00001 0.01048 -0.00184 0.00860 -0.00487 D14 3.10854 0.00010 0.01486 0.00225 0.01669 3.12522 D15 3.09457 0.00004 0.01823 -0.00142 0.01809 3.11266 D16 -0.06661 0.00013 0.02260 0.00267 0.02618 -0.04043 D17 1.04566 -0.00001 -0.07457 0.02479 -0.05316 0.99250 D18 -1.07955 0.00003 -0.07997 0.02332 -0.05425 -1.13380 D19 -3.11286 -0.00002 -0.08438 0.02467 -0.06015 3.11018 D20 -2.06327 -0.00003 -0.08238 0.02440 -0.06235 -2.12562 D21 2.09470 0.00001 -0.08778 0.02293 -0.06344 2.03127 D22 0.06139 -0.00004 -0.09219 0.02428 -0.06934 -0.00795 D23 0.01092 0.00003 -0.00477 0.00167 -0.00336 0.00756 D24 -3.12824 0.00000 -0.00342 0.00175 -0.00197 -3.13021 D25 -3.11172 -0.00005 -0.00963 -0.00236 -0.01121 -3.12293 D26 0.03231 -0.00008 -0.00828 -0.00227 -0.00983 0.02248 D27 2.72370 -0.00030 0.00166 -0.01865 -0.01567 2.70803 D28 -1.50380 -0.00032 0.00080 -0.01889 -0.01760 -1.52140 D29 0.57616 -0.00027 0.01023 -0.02163 -0.00893 0.56723 D30 -0.43736 -0.00021 0.00623 -0.01456 -0.00761 -0.44497 D31 1.61832 -0.00023 0.00537 -0.01480 -0.00953 1.60879 D32 -2.58490 -0.00018 0.01480 -0.01754 -0.00087 -2.58577 D33 0.00041 -0.00004 -0.00283 -0.00027 -0.00283 -0.00243 D34 -3.13779 -0.00005 -0.00352 0.00081 -0.00264 -3.14043 D35 3.13957 -0.00001 -0.00418 -0.00035 -0.00422 3.13535 D36 0.00137 -0.00002 -0.00487 0.00072 -0.00402 -0.00266 D37 -0.66317 -0.00025 0.12846 -0.02868 0.09556 -0.56761 D38 1.49088 -0.00001 0.12679 -0.02799 0.09863 1.58951 D39 -2.78543 -0.00009 0.13019 -0.02926 0.09647 -2.68895 D40 -0.93098 -0.00008 0.01026 0.01399 0.02259 -0.90839 D41 1.06046 0.00005 0.01002 0.01503 0.02528 1.08574 D42 -3.10097 -0.00015 0.01779 0.01015 0.02703 -3.07394 D43 -1.10952 -0.00002 0.01755 0.01118 0.02972 -1.07980 D44 1.17640 -0.00011 0.01319 0.01300 0.02593 1.20233 D45 -3.11534 0.00002 0.01295 0.01404 0.02862 -3.08673 D46 1.02819 0.00007 -0.08791 0.01062 -0.07097 0.95722 D47 -0.92758 0.00015 -0.08521 0.00917 -0.07443 -1.00201 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.102039 0.001800 NO RMS Displacement 0.023493 0.001200 NO Predicted change in Energy=-1.274302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901811 0.600776 -0.214766 2 6 0 1.760615 1.389381 -0.074406 3 6 0 0.530437 0.817080 0.294130 4 6 0 0.455123 -0.570355 0.519537 5 6 0 1.610572 -1.358951 0.366100 6 6 0 2.824764 -0.778787 0.003354 7 1 0 -0.804093 2.286042 -0.568372 8 1 0 3.848673 1.056471 -0.497967 9 1 0 1.824459 2.461870 -0.255838 10 6 0 -0.647978 1.751367 0.393617 11 6 0 -0.810177 -1.234822 0.931371 12 1 0 1.555485 -2.433966 0.528810 13 1 0 3.711812 -1.399370 -0.113403 14 1 0 -0.822394 -2.303343 0.643896 15 1 0 -0.908242 -1.208970 2.035358 16 1 0 -0.505408 2.490881 1.210187 17 8 0 -1.905528 1.158985 0.729874 18 16 0 -2.273764 -0.408907 0.224046 19 8 0 -2.185161 -0.507699 -1.231987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394248 0.000000 3 C 2.434991 1.405947 0.000000 4 C 2.810166 2.428507 1.407642 0.000000 5 C 2.417691 2.787452 2.430429 1.407299 0.000000 6 C 1.398823 2.416488 2.809854 2.434150 1.393713 7 H 4.086427 2.761473 2.163962 3.305779 4.470998 8 H 1.088306 2.156437 3.419857 3.898469 3.404405 9 H 2.150825 1.089599 2.163860 3.416237 3.877013 10 C 3.780872 2.480201 1.507133 2.573534 3.843941 11 C 4.296732 3.808806 2.532514 1.487315 2.488968 12 H 3.402228 3.876072 3.416885 2.164239 1.088654 13 H 2.160314 3.403795 3.898702 3.419635 2.155636 14 H 4.800094 4.563344 3.418995 2.156562 2.624570 15 H 4.780664 4.280810 3.034231 2.136424 3.025449 16 H 4.148750 2.828134 2.171116 3.281887 4.473372 17 O 4.930968 3.760393 2.498138 2.933859 4.339964 18 S 5.291370 4.427091 3.061291 2.749583 4.001354 19 O 5.304785 4.528583 3.385048 3.169047 4.205485 6 7 8 9 10 6 C 0.000000 7 H 4.784208 0.000000 8 H 2.160529 4.813007 0.000000 9 H 3.401419 2.652900 2.476129 0.000000 10 C 4.314385 1.111608 4.636558 2.653214 0.000000 11 C 3.779150 3.826977 5.384972 4.692153 3.038555 12 H 2.150997 5.389796 4.300714 4.965605 4.731865 13 H 1.088857 5.846593 2.489533 4.300182 5.402960 14 H 4.004538 4.746829 5.866095 5.524726 4.066170 15 H 4.271936 4.359515 5.846213 5.117842 3.395092 16 H 4.820500 1.815061 4.892172 2.752880 1.110853 17 O 5.163182 2.041779 5.884635 4.072092 1.430181 18 S 5.116689 3.170271 6.336630 5.026637 2.709008 19 O 5.167098 3.186335 6.276351 5.084119 3.179450 11 12 13 14 15 11 C 0.000000 12 H 2.682603 0.000000 13 H 4.644029 2.476403 0.000000 14 H 1.106584 2.384243 4.685050 0.000000 15 H 1.108636 3.136918 5.098856 1.772340 0.000000 16 H 3.748532 5.381977 5.888199 4.837949 3.812097 17 O 2.640210 4.992828 6.229831 3.628813 2.882027 18 S 1.823330 4.342453 6.076349 2.423146 2.405328 19 O 2.664471 4.561069 6.067998 2.932645 3.577408 16 17 18 19 16 H 0.000000 17 O 1.991227 0.000000 18 S 3.536712 1.688119 0.000000 19 O 4.216310 2.589388 1.462068 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 3.027886 0.502970 -0.328162 2 6 0 1.902818 1.314005 -0.185435 3 6 0 0.653512 0.760880 0.146188 4 6 0 0.542376 -0.630036 0.331815 5 6 0 1.681923 -1.441039 0.176261 6 6 0 2.915327 -0.879840 -0.149630 7 1 0 -0.631509 2.283707 -0.697880 8 1 0 3.989812 0.943883 -0.582532 9 1 0 1.994475 2.389249 -0.336018 10 6 0 -0.504692 1.719490 0.251462 11 6 0 -0.744916 -1.275624 0.703569 12 1 0 1.599290 -2.518503 0.308211 13 1 0 3.789800 -1.517643 -0.268433 14 1 0 -0.776618 -2.335330 0.386478 15 1 0 -0.861795 -1.277586 1.806025 16 1 0 -0.359573 2.432920 1.090480 17 8 0 -1.781251 1.147818 0.549803 18 16 0 -2.176451 -0.396633 -0.005384 19 8 0 -2.064506 -0.457744 -1.461879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0781365 0.7520914 0.6280196 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3079853917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002973 -0.000195 0.000183 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777377644085E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020812 0.000667978 -0.000051733 2 6 -0.000443630 -0.000023822 0.000209616 3 6 -0.001708180 -0.001379924 0.000121974 4 6 0.000656963 0.002106000 -0.000655376 5 6 -0.000039627 0.000159360 0.000065675 6 6 0.000267771 -0.000554245 0.000023882 7 1 0.000245956 0.000034388 -0.000068941 8 1 0.000025547 0.000062208 -0.000040912 9 1 -0.000000800 0.000131070 -0.000020080 10 6 -0.000279924 -0.001827702 -0.000707638 11 6 -0.000305753 0.000741324 0.000441537 12 1 -0.000023721 -0.000064256 0.000070857 13 1 0.000048999 -0.000025474 0.000013682 14 1 -0.000170710 -0.000038964 -0.000009957 15 1 -0.000200243 -0.000197948 0.000326790 16 1 -0.000195475 0.000134462 0.000165560 17 8 0.002179242 -0.002701515 0.000771470 18 16 -0.000157658 0.003285152 -0.000840674 19 8 0.000122055 -0.000508093 0.000184269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003285152 RMS 0.000846761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750358 RMS 0.000537357 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= 1.12D-04 DEPred=-1.27D-04 R=-8.77D-01 Trust test=-8.77D-01 RLast= 2.64D-01 DXMaxT set to 7.05D-01 ITU= -1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00507 0.01344 0.01616 0.01665 Eigenvalues --- 0.02067 0.02080 0.02101 0.02118 0.02124 Eigenvalues --- 0.02153 0.04072 0.04980 0.06013 0.07002 Eigenvalues --- 0.07246 0.09245 0.09998 0.11820 0.12792 Eigenvalues --- 0.14303 0.15957 0.16000 0.16000 0.16004 Eigenvalues --- 0.18054 0.20415 0.22000 0.22698 0.24002 Eigenvalues --- 0.24609 0.26303 0.28877 0.31685 0.34859 Eigenvalues --- 0.34888 0.34974 0.34995 0.35030 0.35998 Eigenvalues --- 0.37125 0.37231 0.37968 0.40739 0.41805 Eigenvalues --- 0.44304 0.45824 0.46186 0.50859 0.52666 Eigenvalues --- 0.80646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.79863247D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45924 2.08473 -2.65660 0.55648 0.55616 Iteration 1 RMS(Cart)= 0.04559598 RMS(Int)= 0.00248406 Iteration 2 RMS(Cart)= 0.00190659 RMS(Int)= 0.00192424 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00192423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00192423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 -0.00011 -0.00049 0.00057 -0.00015 2.63460 R2 2.64339 0.00054 0.00032 0.00125 0.00085 2.64425 R3 2.05660 0.00006 -0.00025 0.00029 0.00004 2.05664 R4 2.65685 -0.00032 -0.00124 0.00108 0.00032 2.65717 R5 2.05904 0.00013 -0.00032 0.00040 0.00008 2.05912 R6 2.66006 -0.00233 -0.00455 0.00179 -0.00198 2.65808 R7 2.84807 -0.00222 -0.00193 -0.00057 -0.00073 2.84734 R8 2.65941 0.00018 -0.00087 0.00139 0.00075 2.66016 R9 2.81062 0.00055 0.00371 0.00083 0.00280 2.81342 R10 2.63374 0.00028 -0.00004 0.00072 0.00020 2.63393 R11 2.05726 0.00008 -0.00011 0.00018 0.00007 2.05733 R12 2.05764 0.00005 -0.00031 0.00029 -0.00002 2.05762 R13 2.10063 0.00004 0.00116 -0.00088 0.00029 2.10092 R14 2.09921 0.00019 0.00032 -0.00009 0.00023 2.09944 R15 2.70265 -0.00188 -0.00251 -0.00293 -0.00367 2.69898 R16 2.09114 0.00004 0.00148 -0.00055 0.00093 2.09207 R17 2.09502 0.00034 0.00056 0.00084 0.00140 2.09641 R18 3.44559 -0.00011 -0.00242 0.00148 -0.00268 3.44291 R19 3.19008 -0.00275 0.00450 -0.00027 0.00451 3.19459 R20 2.76291 -0.00014 0.00140 0.00041 0.00181 2.76472 A1 2.09099 -0.00029 -0.00023 -0.00017 -0.00047 2.09051 A2 2.09611 0.00010 0.00015 0.00012 0.00030 2.09642 A3 2.09607 0.00019 0.00009 0.00004 0.00017 2.09625 A4 2.10869 0.00002 -0.00177 0.00052 -0.00010 2.10859 A5 2.08519 0.00000 0.00098 -0.00017 0.00025 2.08544 A6 2.08930 -0.00002 0.00078 -0.00035 -0.00014 2.08916 A7 2.08289 0.00054 0.00281 -0.00021 0.00117 2.08406 A8 2.03656 -0.00072 0.00358 -0.00052 -0.00158 2.03498 A9 2.16350 0.00018 -0.00698 0.00068 0.00022 2.16372 A10 2.08395 0.00012 -0.00046 -0.00055 -0.00089 2.08306 A11 2.12963 -0.00065 -0.00161 0.00330 0.00445 2.13409 A12 2.06954 0.00053 0.00178 -0.00272 -0.00364 2.06591 A13 2.10644 -0.00002 -0.00058 0.00051 0.00058 2.10702 A14 2.08921 -0.00002 0.00052 -0.00046 -0.00026 2.08895 A15 2.08753 0.00005 0.00006 -0.00006 -0.00032 2.08721 A16 2.09337 -0.00036 0.00017 -0.00011 -0.00027 2.09310 A17 2.09497 0.00018 -0.00006 -0.00006 0.00004 2.09501 A18 2.09484 0.00018 -0.00010 0.00017 0.00023 2.09507 A19 1.92928 0.00001 -0.00244 0.00173 -0.00238 1.92690 A20 1.93998 -0.00018 0.00583 0.00125 0.00405 1.94403 A21 2.03338 0.00032 -0.01971 -0.00136 -0.01085 2.02253 A22 1.91130 0.00001 -0.00049 -0.00022 -0.00012 1.91118 A23 1.85377 0.00001 0.01542 0.00115 0.01305 1.86682 A24 1.78827 -0.00018 0.00267 -0.00283 -0.00314 1.78513 A25 1.94857 0.00010 -0.00327 0.00071 -0.00290 1.94567 A26 1.91832 0.00019 -0.00374 -0.00048 -0.00454 1.91378 A27 1.95314 -0.00001 0.00632 0.00322 0.01076 1.96390 A28 1.85484 -0.00009 -0.00012 -0.00074 -0.00072 1.85412 A29 1.90472 -0.00018 -0.00093 0.00067 -0.00096 1.90376 A30 1.88046 -0.00002 0.00144 -0.00375 -0.00228 1.87818 A31 2.10140 0.00051 -0.02706 -0.00455 -0.02237 2.07903 A32 1.70053 -0.00093 -0.01356 0.00303 -0.00580 1.69474 A33 1.88292 -0.00002 0.00108 -0.00020 0.00119 1.88411 A34 1.92617 0.00069 -0.00547 -0.00005 -0.00655 1.91962 D1 0.00809 -0.00005 -0.00086 0.00038 -0.00055 0.00753 D2 -3.13041 -0.00005 0.00060 -0.00085 -0.00032 -3.13073 D3 -3.13875 -0.00002 0.00102 -0.00107 -0.00008 -3.13882 D4 0.00595 -0.00003 0.00248 -0.00231 0.00016 0.00610 D5 -0.00540 0.00000 -0.00060 0.00044 -0.00017 -0.00557 D6 3.13261 0.00004 0.00082 -0.00090 -0.00003 3.13258 D7 3.14143 -0.00002 -0.00248 0.00189 -0.00064 3.14079 D8 -0.00374 0.00002 -0.00106 0.00055 -0.00050 -0.00425 D9 -0.00291 0.00006 0.00158 -0.00091 0.00073 -0.00218 D10 -3.12216 -0.00015 0.00721 0.00154 0.00864 -3.11352 D11 3.13558 0.00006 0.00012 0.00034 0.00049 3.13608 D12 0.01632 -0.00014 0.00575 0.00279 0.00841 0.02473 D13 -0.00487 -0.00003 -0.00080 0.00061 -0.00019 -0.00506 D14 3.12522 -0.00016 -0.01100 0.00446 -0.00662 3.11861 D15 3.11266 0.00019 -0.00723 -0.00205 -0.00875 3.10392 D16 -0.04043 0.00006 -0.01743 0.00180 -0.01517 -0.05560 D17 0.99250 -0.00019 0.07093 0.02311 0.09263 1.08514 D18 -1.13380 -0.00008 0.06930 0.02135 0.09167 -1.04213 D19 3.11018 0.00008 0.07497 0.02505 0.10014 -3.07287 D20 -2.12562 -0.00041 0.07700 0.02570 0.10093 -2.02468 D21 2.03127 -0.00030 0.07537 0.02394 0.09997 2.13124 D22 -0.00795 -0.00015 0.08104 0.02763 0.10845 0.10050 D23 0.00756 -0.00002 -0.00064 0.00020 -0.00053 0.00703 D24 -3.13021 -0.00006 -0.00104 0.00039 -0.00075 -3.13096 D25 -3.12293 0.00011 0.00891 -0.00355 0.00560 -3.11733 D26 0.02248 0.00007 0.00851 -0.00336 0.00537 0.02786 D27 2.70803 0.00001 -0.02454 -0.02006 -0.04420 2.66383 D28 -1.52140 0.00008 -0.02902 -0.02085 -0.04973 -1.57113 D29 0.56723 0.00018 -0.02575 -0.02380 -0.04870 0.51854 D30 -0.44497 -0.00012 -0.03457 -0.01623 -0.05055 -0.49553 D31 1.60879 -0.00005 -0.03905 -0.01703 -0.05608 1.55271 D32 -2.58577 0.00005 -0.03578 -0.01997 -0.05505 -2.64082 D33 -0.00243 0.00003 0.00136 -0.00073 0.00071 -0.00172 D34 -3.14043 -0.00001 -0.00007 0.00061 0.00057 -3.13986 D35 3.13535 0.00007 0.00176 -0.00092 0.00093 3.13628 D36 -0.00266 0.00003 0.00033 0.00042 0.00079 -0.00187 D37 -0.56761 -0.00075 -0.09222 -0.03171 -0.12616 -0.69377 D38 1.58951 -0.00051 -0.09682 -0.02946 -0.12641 1.46310 D39 -2.68895 -0.00057 -0.09049 -0.03047 -0.12293 -2.81188 D40 -0.90839 -0.00024 0.01202 0.01677 0.02793 -0.88046 D41 1.08574 0.00012 0.00084 0.01791 0.01876 1.10450 D42 -3.07394 -0.00023 0.01215 0.01316 0.02487 -3.04907 D43 -1.07980 0.00013 0.00097 0.01430 0.01569 -1.06411 D44 1.20233 -0.00002 0.01193 0.01568 0.02741 1.22973 D45 -3.08673 0.00034 0.00075 0.01682 0.01823 -3.06850 D46 0.95722 0.00057 0.04574 0.01112 0.05957 1.01679 D47 -1.00201 0.00081 0.05220 0.00998 0.06274 -0.93928 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.175217 0.001800 NO RMS Displacement 0.045723 0.001200 NO Predicted change in Energy=-1.305146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909755 0.605461 -0.193333 2 6 0 1.765283 1.390915 -0.063119 3 6 0 0.532090 0.814186 0.288700 4 6 0 0.456057 -0.573041 0.508532 5 6 0 1.615334 -1.358775 0.366040 6 6 0 2.832739 -0.775453 0.019070 7 1 0 -0.849443 2.202259 -0.627218 8 1 0 3.858983 1.064115 -0.463634 9 1 0 1.828517 2.464311 -0.239570 10 6 0 -0.650209 1.745005 0.366378 11 6 0 -0.809441 -1.245920 0.911352 12 1 0 1.560611 -2.434387 0.525147 13 1 0 3.722176 -1.394044 -0.089731 14 1 0 -0.831304 -2.301340 0.577842 15 1 0 -0.883959 -1.268765 2.017985 16 1 0 -0.485771 2.546936 1.117466 17 8 0 -1.875794 1.160562 0.809361 18 16 0 -2.287451 -0.390181 0.276875 19 8 0 -2.247166 -0.444158 -1.184600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394169 0.000000 3 C 2.434997 1.406115 0.000000 4 C 2.811070 2.428576 1.406594 0.000000 5 C 2.417984 2.787016 2.429230 1.407695 0.000000 6 C 1.399275 2.416478 2.809384 2.434987 1.393818 7 H 4.107260 2.795224 2.162010 3.270558 4.443271 8 H 1.088329 2.156569 3.420042 3.899396 3.404808 9 H 2.150938 1.089639 2.163956 3.415964 3.876622 10 C 3.779574 2.478800 1.506748 2.572425 3.842673 11 C 4.298878 3.812046 2.536027 1.488796 2.487898 12 H 3.402511 3.875678 3.415697 2.164468 1.088692 13 H 2.160737 3.403841 3.898222 3.420452 2.155865 14 H 4.799972 4.559150 3.413056 2.156182 2.630462 15 H 4.774402 4.292246 3.055210 2.134977 2.997248 16 H 4.125180 2.792384 2.173780 3.315434 4.498207 17 O 4.920875 3.751230 2.487764 2.921200 4.327999 18 S 5.312565 4.439882 3.066015 2.759337 4.022171 19 O 5.355197 4.552467 3.387964 3.192291 4.261445 6 7 8 9 10 6 C 0.000000 7 H 4.779427 0.000000 8 H 2.161062 4.846794 0.000000 9 H 3.401680 2.718531 2.476599 0.000000 10 C 4.313266 1.111759 4.635228 2.651161 0.000000 11 C 3.779283 3.776074 5.387117 4.695663 3.044336 12 H 2.150927 5.351149 4.301130 4.965260 4.730777 13 H 1.088848 5.841403 2.490194 4.300616 5.401797 14 H 4.008213 4.662071 5.865983 5.518537 4.055912 15 H 4.248867 4.364207 5.839201 5.137114 3.444598 16 H 4.822577 1.815209 4.855463 2.684083 1.110976 17 O 5.151990 2.049948 5.875159 4.064719 1.428239 18 S 5.141133 3.099354 6.359401 5.035477 2.692135 19 O 5.231063 3.044310 6.330856 5.095436 3.122217 11 12 13 14 15 11 C 0.000000 12 H 2.679320 0.000000 13 H 4.643238 2.476439 0.000000 14 H 1.107077 2.396193 4.690738 0.000000 15 H 1.109375 3.092437 5.067016 1.772850 0.000000 16 H 3.812217 5.417758 5.890286 4.890437 3.940693 17 O 2.634135 4.981297 6.218654 3.623442 2.888969 18 S 1.821912 4.364401 6.103913 2.421461 2.402741 19 O 2.665124 4.624220 6.142806 2.925746 3.576990 16 17 18 19 16 H 0.000000 17 O 1.987241 0.000000 18 S 3.546731 1.690505 0.000000 19 O 4.165173 2.586295 1.463026 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 3.038649 0.515079 -0.304366 2 6 0 1.906417 1.317443 -0.170309 3 6 0 0.654990 0.752414 0.132728 4 6 0 0.548050 -0.640183 0.299286 5 6 0 1.695354 -1.442666 0.153277 6 6 0 2.931013 -0.870920 -0.145017 7 1 0 -0.679210 2.199824 -0.761254 8 1 0 4.002177 0.964695 -0.536572 9 1 0 1.993708 2.395141 -0.305435 10 6 0 -0.511143 1.702681 0.218853 11 6 0 -0.738624 -1.302515 0.649004 12 1 0 1.616921 -2.522110 0.271180 13 1 0 3.810957 -1.502367 -0.257102 14 1 0 -0.772666 -2.344384 0.276218 15 1 0 -0.838625 -1.364416 1.752127 16 1 0 -0.348797 2.473200 1.002570 17 8 0 -1.757176 1.126458 0.612850 18 16 0 -2.185600 -0.395405 0.014358 19 8 0 -2.113211 -0.396595 -1.446875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1033787 0.7471280 0.6242262 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2988914520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007695 -0.002123 -0.000024 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779023593814E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095857 0.000395414 -0.000002054 2 6 -0.000176589 -0.000186365 0.000145580 3 6 -0.000970048 -0.000801690 -0.000157419 4 6 0.000245176 0.001317367 -0.000331133 5 6 0.000130207 0.000190172 0.000034909 6 6 0.000034193 -0.000324480 -0.000002442 7 1 0.000115115 0.000046411 -0.000045725 8 1 -0.000007875 0.000023045 -0.000023644 9 1 0.000009674 0.000090237 0.000000597 10 6 0.000032327 -0.001047898 -0.000243840 11 6 0.000195130 0.000335694 0.000362630 12 1 -0.000010616 -0.000031767 0.000071580 13 1 0.000012847 0.000002625 0.000030051 14 1 -0.000117285 0.000069541 -0.000057745 15 1 -0.000200183 -0.000203777 0.000173830 16 1 -0.000136715 0.000167306 0.000079684 17 8 0.001101400 -0.002242852 0.000235049 18 16 -0.000236074 0.002601769 -0.000570084 19 8 0.000075172 -0.000400755 0.000300177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601769 RMS 0.000581800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077810 RMS 0.000345534 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.65D-04 DEPred=-1.31D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.1851D+00 1.0972D+00 Trust test= 1.26D+00 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00496 0.01336 0.01480 0.01621 Eigenvalues --- 0.02063 0.02085 0.02101 0.02118 0.02123 Eigenvalues --- 0.02153 0.04014 0.04967 0.05995 0.06933 Eigenvalues --- 0.07271 0.09289 0.10112 0.11717 0.12776 Eigenvalues --- 0.14033 0.15956 0.16000 0.16001 0.16004 Eigenvalues --- 0.17689 0.20266 0.22000 0.22700 0.23994 Eigenvalues --- 0.24661 0.26380 0.28027 0.31704 0.34683 Eigenvalues --- 0.34880 0.34926 0.35002 0.35025 0.35760 Eigenvalues --- 0.36578 0.37223 0.37774 0.40675 0.41712 Eigenvalues --- 0.44273 0.45829 0.46090 0.47770 0.52586 Eigenvalues --- 0.80856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.99151242D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.11766 -1.59994 0.51084 -1.40748 0.37892 Iteration 1 RMS(Cart)= 0.11146028 RMS(Int)= 0.04712697 Iteration 2 RMS(Cart)= 0.06084449 RMS(Int)= 0.00707337 Iteration 3 RMS(Cart)= 0.00333850 RMS(Int)= 0.00646866 Iteration 4 RMS(Cart)= 0.00001533 RMS(Int)= 0.00646865 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00646865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 -0.00020 -0.00079 -0.00038 -0.00009 2.63451 R2 2.64425 0.00022 0.00094 -0.00013 0.00370 2.64795 R3 2.05664 0.00001 0.00004 -0.00008 -0.00004 2.05661 R4 2.65717 -0.00023 0.00059 0.00044 -0.00075 2.65642 R5 2.05912 0.00009 -0.00038 0.00043 0.00004 2.05916 R6 2.65808 -0.00145 -0.00392 0.00004 -0.00745 2.65063 R7 2.84734 -0.00132 0.00089 -0.00043 -0.00472 2.84262 R8 2.66016 0.00010 0.00181 0.00061 0.00135 2.66151 R9 2.81342 0.00023 0.00873 -0.00086 0.01249 2.82591 R10 2.63393 0.00000 -0.00005 -0.00059 0.00114 2.63508 R11 2.05733 0.00004 -0.00015 0.00016 0.00001 2.05734 R12 2.05762 0.00001 -0.00007 -0.00011 -0.00018 2.05745 R13 2.10092 0.00004 -0.00003 0.00021 0.00018 2.10110 R14 2.09944 0.00015 0.00129 -0.00014 0.00115 2.10059 R15 2.69898 -0.00088 -0.00605 -0.00019 -0.01128 2.68770 R16 2.09207 -0.00005 0.00433 -0.00050 0.00383 2.09591 R17 2.09641 0.00019 0.00511 -0.00032 0.00479 2.10121 R18 3.44291 0.00012 -0.01407 0.00309 -0.00635 3.43657 R19 3.19459 -0.00208 0.01440 -0.00167 0.01308 3.20767 R20 2.76472 -0.00028 0.00838 -0.00069 0.00769 2.77241 A1 2.09051 -0.00017 -0.00097 -0.00041 -0.00094 2.08958 A2 2.09642 0.00006 0.00078 0.00021 0.00077 2.09718 A3 2.09625 0.00011 0.00021 0.00020 0.00018 2.09643 A4 2.10859 0.00004 -0.00003 0.00068 -0.00366 2.10493 A5 2.08544 -0.00002 0.00078 -0.00051 0.00242 2.08786 A6 2.08916 -0.00002 -0.00075 -0.00016 0.00124 2.09039 A7 2.08406 0.00029 0.00237 -0.00009 0.00731 2.09137 A8 2.03498 -0.00033 -0.00518 0.00007 0.01221 2.04719 A9 2.16372 0.00005 0.00219 0.00009 -0.02033 2.14339 A10 2.08306 0.00004 -0.00236 -0.00101 -0.00281 2.08025 A11 2.13409 -0.00032 0.01629 0.00440 0.00797 2.14206 A12 2.06591 0.00028 -0.01418 -0.00338 -0.00563 2.06027 A13 2.10702 0.00001 0.00145 0.00105 -0.00040 2.10663 A14 2.08895 -0.00003 -0.00014 -0.00066 0.00064 2.08959 A15 2.08721 0.00002 -0.00131 -0.00038 -0.00025 2.08696 A16 2.09310 -0.00021 -0.00045 -0.00020 0.00051 2.09360 A17 2.09501 0.00010 -0.00002 0.00010 -0.00050 2.09451 A18 2.09507 0.00011 0.00048 0.00010 0.00000 2.09507 A19 1.92690 0.00007 -0.00780 0.00110 -0.00174 1.92516 A20 1.94403 -0.00008 0.00907 0.00303 0.02175 1.96578 A21 2.02253 0.00015 -0.02756 -0.00462 -0.06412 1.95841 A22 1.91118 -0.00005 0.00129 -0.00107 -0.00177 1.90941 A23 1.86682 -0.00003 0.03510 0.00256 0.04626 1.91308 A24 1.78513 -0.00007 -0.00816 -0.00111 0.00214 1.78728 A25 1.94567 0.00006 -0.01204 -0.00233 -0.01152 1.93415 A26 1.91378 0.00019 -0.01815 0.00282 -0.01332 1.90047 A27 1.96390 0.00000 0.03973 0.00406 0.03439 1.99829 A28 1.85412 -0.00005 -0.00137 -0.00048 -0.00311 1.85101 A29 1.90376 -0.00013 -0.00743 -0.00140 -0.00467 1.89909 A30 1.87818 -0.00007 -0.00263 -0.00295 -0.00398 1.87420 A31 2.07903 0.00037 -0.06559 -0.00302 -0.09544 1.98359 A32 1.69474 -0.00060 -0.00689 0.00147 -0.02135 1.67339 A33 1.88411 -0.00008 0.00317 -0.00224 -0.00271 1.88140 A34 1.91962 0.00048 -0.02915 0.00157 -0.02396 1.89566 D1 0.00753 -0.00004 -0.00072 -0.00218 -0.00277 0.00476 D2 -3.13073 -0.00005 0.00022 -0.00287 -0.00202 -3.13275 D3 -3.13882 -0.00002 0.00107 -0.00099 -0.00011 -3.13894 D4 0.00610 -0.00002 0.00201 -0.00169 0.00064 0.00674 D5 -0.00557 0.00000 -0.00007 0.00090 0.00048 -0.00509 D6 3.13258 0.00004 0.00156 0.00226 0.00367 3.13625 D7 3.14079 -0.00002 -0.00186 -0.00029 -0.00218 3.13861 D8 -0.00425 0.00002 -0.00023 0.00107 0.00100 -0.00324 D9 -0.00218 0.00005 -0.00014 0.00132 0.00167 -0.00051 D10 -3.11352 -0.00011 0.02273 -0.00088 0.02334 -3.09019 D11 3.13608 0.00006 -0.00107 0.00201 0.00092 3.13699 D12 0.02473 -0.00010 0.02180 -0.00018 0.02259 0.04732 D13 -0.00506 -0.00002 0.00176 0.00081 0.00169 -0.00337 D14 3.11861 -0.00011 -0.01868 0.00150 -0.01854 3.10007 D15 3.10392 0.00014 -0.02302 0.00318 -0.02059 3.08333 D16 -0.05560 0.00005 -0.04346 0.00387 -0.04082 -0.09642 D17 1.08514 -0.00010 0.28477 0.02817 0.31662 1.40175 D18 -1.04213 -0.00004 0.28233 0.02671 0.30505 -0.73708 D19 -3.07287 0.00002 0.30504 0.02905 0.32982 -2.74305 D20 -2.02468 -0.00028 0.30882 0.02587 0.33843 -1.68625 D21 2.13124 -0.00021 0.30638 0.02441 0.32686 2.45810 D22 0.10050 -0.00016 0.32909 0.02675 0.35163 0.45213 D23 0.00703 -0.00002 -0.00257 -0.00209 -0.00400 0.00304 D24 -3.13096 -0.00006 -0.00288 -0.00263 -0.00536 -3.13632 D25 -3.11733 0.00007 0.01692 -0.00283 0.01515 -3.10219 D26 0.02786 0.00004 0.01660 -0.00338 0.01378 0.04164 D27 2.66383 -0.00004 -0.15011 -0.02763 -0.17924 2.48459 D28 -1.57113 0.00004 -0.17091 -0.02787 -0.19794 -1.76907 D29 0.51854 0.00008 -0.16070 -0.02704 -0.18987 0.32867 D30 -0.49553 -0.00013 -0.17031 -0.02692 -0.19923 -0.69475 D31 1.55271 -0.00005 -0.19110 -0.02716 -0.21792 1.33478 D32 -2.64082 -0.00001 -0.18089 -0.02634 -0.20985 -2.85067 D33 -0.00172 0.00003 0.00172 0.00124 0.00291 0.00120 D34 -3.13986 -0.00001 0.00009 -0.00012 -0.00028 -3.14014 D35 3.13628 0.00007 0.00204 0.00178 0.00427 3.14056 D36 -0.00187 0.00002 0.00041 0.00042 0.00109 -0.00078 D37 -0.69377 -0.00051 -0.37042 -0.03191 -0.39327 -1.08704 D38 1.46310 -0.00034 -0.37184 -0.03164 -0.40492 1.05818 D39 -2.81188 -0.00044 -0.36057 -0.03235 -0.38737 3.08394 D40 -0.88046 -0.00015 0.10251 0.02025 0.12529 -0.75517 D41 1.10450 0.00011 0.06892 0.02194 0.09018 1.19467 D42 -3.04907 -0.00013 0.09568 0.02145 0.11930 -2.92977 D43 -1.06411 0.00013 0.06209 0.02313 0.08418 -0.97993 D44 1.22973 0.00004 0.10247 0.02429 0.12737 1.35710 D45 -3.06850 0.00029 0.06888 0.02598 0.09226 -2.97624 D46 1.01679 0.00035 0.16103 0.00965 0.15755 1.17434 D47 -0.93928 0.00056 0.16904 0.01103 0.17575 -0.76353 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.655928 0.001800 NO RMS Displacement 0.161263 0.001200 NO Predicted change in Energy=-1.407073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939224 0.621720 -0.120857 2 6 0 1.785650 1.399522 -0.032166 3 6 0 0.544638 0.808170 0.261486 4 6 0 0.463049 -0.576939 0.467030 5 6 0 1.632634 -1.355685 0.370872 6 6 0 2.860570 -0.762981 0.078833 7 1 0 -1.017659 1.887055 -0.765602 8 1 0 3.896702 1.087428 -0.346173 9 1 0 1.847263 2.475045 -0.195925 10 6 0 -0.662095 1.706192 0.272223 11 6 0 -0.812408 -1.266212 0.833577 12 1 0 1.578475 -2.432211 0.523906 13 1 0 3.757730 -1.375473 0.005723 14 1 0 -0.886709 -2.251666 0.330113 15 1 0 -0.806187 -1.478226 1.925070 16 1 0 -0.465903 2.680353 0.770364 17 8 0 -1.723149 1.171534 1.053989 18 16 0 -2.316646 -0.309413 0.474503 19 8 0 -2.454174 -0.220528 -0.983424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394122 0.000000 3 C 2.432075 1.405716 0.000000 4 C 2.813154 2.429993 1.402651 0.000000 5 C 2.420559 2.788731 2.424452 1.408411 0.000000 6 C 1.401235 2.417477 2.804535 2.435861 1.394422 7 H 4.204008 2.938393 2.158628 3.127801 4.339468 8 H 1.088309 2.156976 3.418124 3.901460 3.407193 9 H 2.152401 1.089662 2.164378 3.416162 3.878379 10 C 3.781545 2.485589 1.504248 2.552760 3.827611 11 C 4.306967 3.821721 2.543997 1.495408 2.490046 12 H 3.404974 3.877410 3.411415 2.165513 1.088696 13 H 2.162118 3.404575 3.893285 3.421313 2.156329 14 H 4.805984 4.539154 3.378766 2.155297 2.674235 15 H 4.756437 4.339334 3.133663 2.132876 2.894546 16 H 4.077638 2.711839 2.187515 3.400723 4.566515 17 O 4.839450 3.680133 2.429599 2.860269 4.256145 18 S 5.370812 4.472806 3.079174 2.792549 4.086837 19 O 5.526495 4.637409 3.406008 3.277352 4.452494 6 7 8 9 10 6 C 0.000000 7 H 4.772465 0.000000 8 H 2.162918 4.996625 0.000000 9 H 3.403983 2.979604 2.479568 0.000000 10 C 4.306203 1.111853 4.641973 2.665928 0.000000 11 C 3.783338 3.541552 5.395104 4.704331 3.028680 12 H 2.151322 5.201807 4.303379 4.967048 4.712736 13 H 1.088754 5.834669 2.491792 4.303143 5.394676 14 H 4.039979 4.283310 5.872643 5.485719 3.964649 15 H 4.167166 4.313879 5.818788 5.212271 3.590709 16 H 4.837374 1.814648 4.776650 2.515273 1.111587 17 O 5.069887 2.078604 5.792258 4.001158 1.422270 18 S 5.212087 2.837199 6.421088 5.053792 2.615554 19 O 5.446940 2.559868 6.515402 5.136986 2.915553 11 12 13 14 15 11 C 0.000000 12 H 2.678016 0.000000 13 H 4.645797 2.476763 0.000000 14 H 1.109106 2.479372 4.737484 0.000000 15 H 1.111911 2.925741 4.952149 1.774424 0.000000 16 H 3.962252 5.511672 5.905376 4.969478 4.329310 17 O 2.611635 4.916166 6.134015 3.597489 2.936126 18 S 1.818552 4.436291 6.185004 2.416178 2.398282 19 O 2.662770 4.840025 6.395316 2.882334 3.571695 16 17 18 19 16 H 0.000000 17 O 1.984350 0.000000 18 S 3.528666 1.697424 0.000000 19 O 3.929899 2.573575 1.467094 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 3.068049 0.555822 -0.220683 2 6 0 1.913407 1.331336 -0.126060 3 6 0 0.660143 0.727310 0.075237 4 6 0 0.567308 -0.668215 0.181636 5 6 0 1.738254 -1.444238 0.080160 6 6 0 2.978390 -0.838910 -0.119971 7 1 0 -0.856322 1.881678 -0.938392 8 1 0 4.034949 1.031202 -0.374099 9 1 0 1.983925 2.415242 -0.212892 10 6 0 -0.544156 1.628364 0.098238 11 6 0 -0.723574 -1.374760 0.447459 12 1 0 1.675623 -2.528444 0.156538 13 1 0 3.876535 -1.449321 -0.198202 14 1 0 -0.779116 -2.323009 -0.125128 15 1 0 -0.762728 -1.661126 1.521148 16 1 0 -0.366631 2.565116 0.669732 17 8 0 -1.637593 1.046559 0.797347 18 16 0 -2.209781 -0.388266 0.093695 19 8 0 -2.286991 -0.198978 -1.359087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2022598 0.7334584 0.6141972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6407221143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.024469 -0.007828 -0.000232 Ang= -2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772741731685E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171093 -0.000927042 0.000270702 2 6 0.000553877 -0.000893308 -0.000052152 3 6 0.002136499 0.002296914 -0.002776685 4 6 -0.001861718 -0.002541172 0.001661026 5 6 0.000530062 0.000184047 0.000009480 6 6 -0.000652294 0.000824575 -0.000023860 7 1 -0.000667954 0.000723301 -0.000318230 8 1 -0.000080157 -0.000122591 0.000000542 9 1 -0.000001218 -0.000091613 0.000117156 10 6 0.004256458 0.004101414 0.001921743 11 6 0.002922503 -0.002276431 -0.000303215 12 1 -0.000021091 0.000089375 0.000019542 13 1 -0.000072777 0.000066165 -0.000046554 14 1 0.000260104 0.000533047 -0.000087339 15 1 -0.000353076 0.000077148 -0.000661835 16 1 0.000319988 -0.000391299 -0.000583081 17 8 -0.005778881 0.000036667 -0.001512246 18 16 -0.001140029 -0.001867131 0.001409465 19 8 -0.000179203 0.000177934 0.000955542 ------------------------------------------------------------------- Cartesian Forces: Max 0.005778881 RMS 0.001523281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005252065 RMS 0.000920229 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= 6.28D-04 DEPred=-1.41D-04 R=-4.46D+00 Trust test=-4.46D+00 RLast= 1.23D+00 DXMaxT set to 5.49D-01 ITU= -1 1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00657 0.01284 0.01601 0.01634 Eigenvalues --- 0.02063 0.02084 0.02101 0.02117 0.02123 Eigenvalues --- 0.02152 0.03839 0.05204 0.05995 0.06710 Eigenvalues --- 0.07368 0.09528 0.10282 0.11507 0.12410 Eigenvalues --- 0.13444 0.15954 0.16000 0.16001 0.16004 Eigenvalues --- 0.16596 0.19698 0.22000 0.22652 0.23762 Eigenvalues --- 0.24624 0.26289 0.27435 0.31687 0.34689 Eigenvalues --- 0.34877 0.34921 0.35000 0.35019 0.35815 Eigenvalues --- 0.36657 0.37217 0.37706 0.40668 0.41683 Eigenvalues --- 0.44291 0.45829 0.46123 0.50166 0.52068 Eigenvalues --- 0.80473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.50003529D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43005 0.01435 0.25470 0.00000 0.30090 Iteration 1 RMS(Cart)= 0.11167763 RMS(Int)= 0.04962823 Iteration 2 RMS(Cart)= 0.06372991 RMS(Int)= 0.00333607 Iteration 3 RMS(Cart)= 0.00380401 RMS(Int)= 0.00025119 Iteration 4 RMS(Cart)= 0.00000954 RMS(Int)= 0.00025108 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 -0.00023 0.00013 -0.00072 -0.00061 2.63390 R2 2.64795 -0.00114 -0.00174 -0.00208 -0.00382 2.64413 R3 2.05661 -0.00012 -0.00002 0.00001 0.00000 2.05660 R4 2.65642 -0.00012 0.00044 -0.00043 -0.00001 2.65640 R5 2.05916 -0.00011 0.00017 -0.00010 0.00007 2.05924 R6 2.65063 0.00335 0.00427 0.00124 0.00566 2.65628 R7 2.84262 0.00237 0.00153 0.00018 0.00143 2.84405 R8 2.66151 -0.00024 -0.00111 -0.00050 -0.00159 2.65992 R9 2.82591 -0.00089 -0.00875 -0.00392 -0.01223 2.81368 R10 2.63508 -0.00079 -0.00061 -0.00094 -0.00153 2.63355 R11 2.05734 -0.00008 0.00012 -0.00019 -0.00007 2.05727 R12 2.05745 -0.00009 0.00006 0.00006 0.00012 2.05757 R13 2.10110 0.00063 0.00026 0.00002 0.00027 2.10137 R14 2.10059 -0.00055 -0.00087 0.00007 -0.00080 2.09979 R15 2.68770 0.00525 0.00651 0.00691 0.01297 2.70068 R16 2.09591 -0.00045 -0.00361 -0.00045 -0.00406 2.09185 R17 2.10121 -0.00067 -0.00418 -0.00107 -0.00525 2.09596 R18 3.43657 0.00169 0.00853 0.00029 0.00913 3.44570 R19 3.20767 0.00171 -0.01295 -0.00788 -0.02105 3.18661 R20 2.77241 -0.00092 -0.00709 -0.00108 -0.00817 2.76424 A1 2.08958 0.00037 0.00071 -0.00014 0.00057 2.09014 A2 2.09718 -0.00011 -0.00059 0.00011 -0.00047 2.09671 A3 2.09643 -0.00026 -0.00013 0.00002 -0.00010 2.09632 A4 2.10493 0.00021 0.00181 0.00211 0.00389 2.10882 A5 2.08786 -0.00009 -0.00149 -0.00095 -0.00243 2.08543 A6 2.09039 -0.00012 -0.00032 -0.00116 -0.00146 2.08893 A7 2.09137 -0.00080 -0.00428 -0.00263 -0.00680 2.08457 A8 2.04719 0.00141 -0.00566 -0.00639 -0.01194 2.03525 A9 2.14339 -0.00060 0.01055 0.00974 0.01983 2.16323 A10 2.08025 -0.00047 0.00218 0.00030 0.00233 2.08258 A11 2.14206 0.00170 -0.01002 0.00180 -0.00785 2.13421 A12 2.06027 -0.00123 0.00816 -0.00198 0.00599 2.06626 A13 2.10663 0.00024 -0.00021 0.00097 0.00081 2.10744 A14 2.08959 -0.00015 -0.00045 -0.00074 -0.00122 2.08838 A15 2.08696 -0.00009 0.00066 -0.00023 0.00040 2.08736 A16 2.09360 0.00045 -0.00024 -0.00060 -0.00081 2.09279 A17 2.09451 -0.00025 0.00028 0.00017 0.00043 2.09494 A18 2.09507 -0.00020 -0.00004 0.00043 0.00038 2.09545 A19 1.92516 0.00011 0.00277 -0.00030 0.00282 1.92798 A20 1.96578 0.00060 -0.01340 -0.00875 -0.02196 1.94382 A21 1.95841 -0.00081 0.04096 0.02375 0.06355 2.02196 A22 1.90941 -0.00041 0.00023 0.00026 0.00033 1.90975 A23 1.91308 -0.00065 -0.03288 -0.01448 -0.04706 1.86602 A24 1.78728 0.00119 0.00046 -0.00119 -0.00030 1.78698 A25 1.93415 0.00000 0.01065 0.00057 0.01099 1.94514 A26 1.90047 -0.00008 0.01288 0.00481 0.01759 1.91805 A27 1.99829 0.00019 -0.03203 -0.00475 -0.03609 1.96220 A28 1.85101 0.00011 0.00212 0.00061 0.00285 1.85386 A29 1.89909 0.00013 0.00591 -0.00363 0.00185 1.90095 A30 1.87420 -0.00037 0.00225 0.00290 0.00514 1.87935 A31 1.98359 0.00143 0.06840 0.03448 0.10151 2.08510 A32 1.67339 0.00051 0.00767 0.00991 0.01775 1.69114 A33 1.88140 -0.00035 0.00118 -0.00188 -0.00101 1.88039 A34 1.89566 -0.00075 0.02462 0.00719 0.03171 1.92736 D1 0.00476 -0.00004 0.00165 -0.00103 0.00064 0.00540 D2 -3.13275 -0.00002 0.00088 -0.00167 -0.00075 -3.13350 D3 -3.13894 -0.00007 -0.00026 -0.00064 -0.00090 -3.13983 D4 0.00674 -0.00005 -0.00103 -0.00128 -0.00229 0.00445 D5 -0.00509 -0.00009 -0.00053 0.00124 0.00071 -0.00438 D6 3.13625 -0.00002 -0.00274 0.00153 -0.00121 3.13504 D7 3.13861 -0.00006 0.00139 0.00085 0.00225 3.14086 D8 -0.00324 0.00000 -0.00082 0.00114 0.00033 -0.00291 D9 -0.00051 0.00018 -0.00028 -0.00026 -0.00057 -0.00108 D10 -3.09019 -0.00003 -0.01927 -0.01583 -0.03496 -3.12515 D11 3.13699 0.00016 0.00049 0.00038 0.00082 3.13782 D12 0.04732 -0.00005 -0.01850 -0.01518 -0.03357 0.01374 D13 -0.00337 -0.00019 -0.00219 0.00131 -0.00083 -0.00420 D14 3.10007 -0.00036 0.01426 0.00500 0.01929 3.11935 D15 3.08333 0.00009 0.01770 0.01725 0.03518 3.11851 D16 -0.09642 -0.00008 0.03414 0.02094 0.05530 -0.04112 D17 1.40175 0.00012 -0.24866 -0.07891 -0.32742 1.07433 D18 -0.73708 0.00015 -0.24163 -0.07286 -0.31463 -1.05171 D19 -2.74305 -0.00121 -0.26020 -0.08115 -0.34125 -3.08430 D20 -1.68625 -0.00009 -0.26808 -0.09456 -0.36262 -2.04887 D21 2.45810 -0.00006 -0.26104 -0.08851 -0.34983 2.10827 D22 0.45213 -0.00142 -0.27962 -0.09680 -0.37645 0.07569 D23 0.00304 0.00007 0.00333 -0.00110 0.00219 0.00523 D24 -3.13632 0.00002 0.00390 -0.00096 0.00289 -3.13343 D25 -3.10219 0.00016 -0.01226 -0.00470 -0.01684 -3.11902 D26 0.04164 0.00011 -0.01168 -0.00456 -0.01614 0.02550 D27 2.48459 0.00011 0.14513 0.02944 0.17480 2.65938 D28 -1.76907 0.00020 0.16215 0.03335 0.19553 -1.57353 D29 0.32867 -0.00021 0.15306 0.03742 0.19074 0.51941 D30 -0.69475 -0.00004 0.16137 0.03313 0.19466 -0.50009 D31 1.33478 0.00005 0.17839 0.03705 0.21540 1.55018 D32 -2.85067 -0.00036 0.16930 0.04112 0.21060 -2.64006 D33 0.00120 0.00007 -0.00196 -0.00017 -0.00213 -0.00093 D34 -3.14014 0.00001 0.00024 -0.00045 -0.00021 -3.14036 D35 3.14056 0.00012 -0.00254 -0.00031 -0.00282 3.13773 D36 -0.00078 0.00006 -0.00034 -0.00060 -0.00091 -0.00169 D37 -1.08704 0.00200 0.30394 0.10411 0.40816 -0.67887 D38 1.05818 0.00111 0.31081 0.10970 0.42021 1.47838 D39 3.08394 0.00097 0.29819 0.10333 0.40156 -2.79769 D40 -0.75517 0.00095 -0.10706 -0.02349 -0.13041 -0.88558 D41 1.19467 0.00026 -0.07707 -0.01236 -0.08938 1.10529 D42 -2.92977 0.00071 -0.10259 -0.01792 -0.12049 -3.05027 D43 -0.97993 0.00002 -0.07259 -0.00680 -0.07946 -1.05939 D44 1.35710 0.00071 -0.10925 -0.01832 -0.12744 1.22966 D45 -2.97624 0.00002 -0.07926 -0.00720 -0.08641 -3.06265 D46 1.17434 -0.00149 -0.11479 -0.04416 -0.15916 1.01518 D47 -0.76353 -0.00113 -0.12575 -0.04781 -0.17383 -0.93736 Item Value Threshold Converged? Maximum Force 0.005252 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.692680 0.001800 NO RMS Displacement 0.167294 0.001200 NO Predicted change in Energy=-1.156286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908166 0.604394 -0.199295 2 6 0 1.763679 1.389448 -0.070785 3 6 0 0.531068 0.813521 0.282761 4 6 0 0.455044 -0.571954 0.507526 5 6 0 1.614842 -1.357425 0.369102 6 6 0 2.831878 -0.775536 0.019266 7 1 0 -0.844380 2.219992 -0.612700 8 1 0 3.857031 1.062352 -0.471955 9 1 0 1.826509 2.462569 -0.249429 10 6 0 -0.647179 1.745482 0.373450 11 6 0 -0.810803 -1.243713 0.911629 12 1 0 1.560483 -2.432084 0.534434 13 1 0 3.721854 -1.393933 -0.085880 14 1 0 -0.833492 -2.298905 0.577849 15 1 0 -0.889352 -1.266932 2.017735 16 1 0 -0.480782 2.535491 1.136914 17 8 0 -1.875832 1.156450 0.804589 18 16 0 -2.287732 -0.388711 0.269459 19 8 0 -2.239995 -0.452822 -1.191129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393798 0.000000 3 C 2.434483 1.405709 0.000000 4 C 2.810906 2.427769 1.405645 0.000000 5 C 2.417539 2.785850 2.427967 1.407571 0.000000 6 C 1.399213 2.415846 2.808604 2.434991 1.393612 7 H 4.106417 2.790241 2.161450 3.276945 4.450799 8 H 1.088308 2.156398 3.419583 3.899212 3.404425 9 H 2.150653 1.089702 2.163505 3.414999 3.875530 10 C 3.777644 2.477164 1.505005 2.569704 3.839894 11 C 4.298882 3.811382 2.535410 1.488936 2.488176 12 H 3.402177 3.874491 3.414233 2.163979 1.088661 13 H 2.160616 3.403217 3.897418 3.420501 2.155886 14 H 4.799282 4.557409 3.411202 2.155837 2.631407 15 H 4.778936 4.296144 3.058760 2.138020 2.999528 16 H 4.123052 2.794559 2.172233 3.305769 4.487312 17 O 4.919267 3.750548 2.486579 2.916952 4.323658 18 S 5.310682 4.437516 3.064502 2.759181 4.022241 19 O 5.348364 4.547365 3.384488 3.187923 4.255865 6 7 8 9 10 6 C 0.000000 7 H 4.784082 0.000000 8 H 2.161035 4.843883 0.000000 9 H 3.401218 2.706373 2.476519 0.000000 10 C 4.311010 1.111998 4.633495 2.649778 0.000000 11 C 3.779501 3.784436 5.387107 4.694677 3.041660 12 H 2.150812 5.361072 4.300934 4.964155 4.727763 13 H 1.088820 5.847092 2.490113 4.300196 5.399570 14 H 4.008442 4.673110 5.865249 5.516487 4.053833 15 H 4.252399 4.368049 5.843995 5.140536 3.440489 16 H 4.815158 1.814633 4.855432 2.692742 1.111161 17 O 5.148964 2.050298 5.874023 4.065001 1.429136 18 S 5.140295 3.109148 6.357153 5.032497 2.693884 19 O 5.224279 3.070220 6.323503 5.091439 3.133291 11 12 13 14 15 11 C 0.000000 12 H 2.679086 0.000000 13 H 4.643552 2.476706 0.000000 14 H 1.106958 2.398070 4.691555 0.000000 15 H 1.109135 3.091837 5.069966 1.772389 0.000000 16 H 3.800269 5.404308 5.881985 4.879379 3.924436 17 O 2.628027 4.975824 6.215423 3.616264 2.884034 18 S 1.823385 4.365129 6.103431 2.420488 2.404831 19 O 2.662647 4.619381 6.136033 2.918142 3.575447 16 17 18 19 16 H 0.000000 17 O 1.989562 0.000000 18 S 3.545208 1.686282 0.000000 19 O 4.176676 2.589451 1.462773 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 3.037109 0.512717 -0.308982 2 6 0 1.905432 1.315543 -0.176871 3 6 0 0.654309 0.752241 0.128739 4 6 0 0.546489 -0.638595 0.301338 5 6 0 1.693683 -1.441790 0.159638 6 6 0 2.929270 -0.872351 -0.142385 7 1 0 -0.673293 2.217352 -0.744639 8 1 0 4.000519 0.960962 -0.544209 9 1 0 1.992990 2.392900 -0.315020 10 6 0 -0.507424 1.703887 0.227668 11 6 0 -0.740842 -1.298793 0.653259 12 1 0 1.614860 -2.520377 0.284615 13 1 0 3.809248 -1.504374 -0.250615 14 1 0 -0.776463 -2.340658 0.280963 15 1 0 -0.844558 -1.360101 1.755831 16 1 0 -0.342904 2.462480 1.022745 17 8 0 -1.756582 1.124627 0.610410 18 16 0 -2.186216 -0.391728 0.010718 19 8 0 -2.107055 -0.404336 -1.449857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1028571 0.7476277 0.6250343 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3634100924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.025191 0.008050 0.000479 Ang= 3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779203995749E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151438 0.000404365 -0.000087102 2 6 0.000135861 0.000274761 -0.000187462 3 6 -0.000596503 -0.000616905 0.000681356 4 6 -0.000078094 0.000505003 0.000006203 5 6 0.000174172 -0.000200666 -0.000041663 6 6 0.000136555 -0.000435517 0.000045403 7 1 -0.000028568 -0.000034534 0.000069034 8 1 0.000008027 0.000031117 -0.000028151 9 1 0.000025300 0.000100705 -0.000042171 10 6 -0.000928639 -0.000632055 -0.000648960 11 6 -0.000097102 0.000010031 0.000027900 12 1 0.000012523 -0.000092210 0.000036693 13 1 0.000008742 -0.000030908 0.000002623 14 1 0.000010717 -0.000075618 0.000012715 15 1 -0.000024523 -0.000008453 0.000051731 16 1 -0.000318635 0.000007028 0.000132508 17 8 0.001233765 -0.000487280 0.000292307 18 16 0.000248008 0.001423920 -0.000428604 19 8 -0.000073043 -0.000142785 0.000105640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423920 RMS 0.000376418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394835 RMS 0.000223475 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -6.46D-04 DEPred=-1.16D-03 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 9.2265D-01 3.8078D+00 Trust test= 5.59D-01 RLast= 1.27D+00 DXMaxT set to 9.23D-01 ITU= 1 -1 1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00449 0.01416 0.01557 0.01649 Eigenvalues --- 0.02060 0.02081 0.02101 0.02116 0.02123 Eigenvalues --- 0.02158 0.04130 0.05036 0.05549 0.06820 Eigenvalues --- 0.07245 0.09206 0.10025 0.11429 0.12857 Eigenvalues --- 0.13813 0.15970 0.16000 0.16003 0.16006 Eigenvalues --- 0.17821 0.20217 0.22000 0.22641 0.23931 Eigenvalues --- 0.24536 0.25247 0.29506 0.32906 0.34134 Eigenvalues --- 0.34908 0.34917 0.35016 0.35086 0.35825 Eigenvalues --- 0.36368 0.37147 0.37765 0.41238 0.43400 Eigenvalues --- 0.44827 0.45823 0.46036 0.47179 0.54401 Eigenvalues --- 0.80903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.13246051D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00443 0.10476 0.55293 -0.46337 -0.19876 Iteration 1 RMS(Cart)= 0.04399008 RMS(Int)= 0.00130173 Iteration 2 RMS(Cart)= 0.00162023 RMS(Int)= 0.00007420 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00007419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63390 0.00017 -0.00010 -0.00002 -0.00012 2.63378 R2 2.64413 0.00054 0.00061 0.00047 0.00107 2.64520 R3 2.05660 0.00003 0.00006 -0.00003 0.00003 2.05664 R4 2.65640 0.00044 0.00004 0.00088 0.00093 2.65734 R5 2.05924 0.00011 -0.00007 0.00024 0.00018 2.05942 R6 2.65628 -0.00041 -0.00124 0.00029 -0.00092 2.65536 R7 2.84405 -0.00012 -0.00055 0.00052 0.00009 2.84414 R8 2.65992 0.00042 0.00054 0.00066 0.00120 2.66112 R9 2.81368 0.00000 0.00300 -0.00061 0.00228 2.81596 R10 2.63355 0.00018 0.00019 -0.00023 -0.00005 2.63349 R11 2.05727 0.00010 -0.00007 0.00018 0.00011 2.05738 R12 2.05757 0.00002 0.00003 -0.00003 0.00000 2.05757 R13 2.10137 -0.00007 -0.00036 -0.00007 -0.00044 2.10093 R14 2.09979 0.00005 0.00048 0.00015 0.00063 2.10042 R15 2.70068 -0.00139 -0.00199 -0.00123 -0.00311 2.69757 R16 2.09185 0.00007 0.00126 -0.00039 0.00087 2.09272 R17 2.09596 0.00005 0.00164 -0.00021 0.00143 2.09739 R18 3.44570 0.00010 -0.00325 0.00209 -0.00129 3.44441 R19 3.18661 -0.00098 0.00283 -0.00309 -0.00025 3.18636 R20 2.76424 -0.00010 0.00284 -0.00030 0.00254 2.76678 A1 2.09014 -0.00004 -0.00026 -0.00001 -0.00026 2.08988 A2 2.09671 0.00000 0.00026 0.00000 0.00026 2.09697 A3 2.09632 0.00005 0.00000 0.00000 0.00000 2.09633 A4 2.10882 -0.00004 -0.00034 0.00013 -0.00018 2.10864 A5 2.08543 0.00000 0.00044 -0.00016 0.00026 2.08569 A6 2.08893 0.00005 -0.00010 0.00003 -0.00008 2.08885 A7 2.08457 0.00008 0.00112 -0.00023 0.00082 2.08539 A8 2.03525 -0.00018 0.00067 -0.00005 0.00048 2.03573 A9 2.16323 0.00009 -0.00196 0.00025 -0.00145 2.16178 A10 2.08258 0.00012 -0.00068 -0.00008 -0.00073 2.08185 A11 2.13421 -0.00034 0.00413 0.00097 0.00510 2.13931 A12 2.06626 0.00023 -0.00353 -0.00084 -0.00438 2.06188 A13 2.10744 -0.00004 0.00018 0.00019 0.00038 2.10782 A14 2.08838 0.00003 0.00003 -0.00015 -0.00011 2.08826 A15 2.08736 0.00001 -0.00022 -0.00005 -0.00027 2.08710 A16 2.09279 -0.00007 -0.00001 0.00000 -0.00002 2.09277 A17 2.09494 0.00005 -0.00012 0.00003 -0.00009 2.09486 A18 2.09545 0.00001 0.00013 -0.00003 0.00010 2.09555 A19 1.92798 0.00014 -0.00075 0.00199 0.00114 1.92913 A20 1.94382 0.00007 0.00346 0.00106 0.00440 1.94822 A21 2.02196 0.00015 -0.01154 -0.00103 -0.01214 2.00982 A22 1.90975 -0.00001 0.00016 -0.00049 -0.00029 1.90946 A23 1.86602 -0.00006 0.01053 -0.00002 0.01037 1.87639 A24 1.78698 -0.00034 -0.00133 -0.00182 -0.00326 1.78371 A25 1.94514 0.00003 -0.00356 -0.00037 -0.00384 1.94129 A26 1.91805 0.00007 -0.00489 0.00088 -0.00403 1.91402 A27 1.96220 -0.00016 0.01154 -0.00025 0.01119 1.97339 A28 1.85386 -0.00003 -0.00063 0.00019 -0.00045 1.85341 A29 1.90095 0.00012 -0.00238 0.00084 -0.00149 1.89946 A30 1.87935 -0.00002 -0.00070 -0.00130 -0.00199 1.87735 A31 2.08510 -0.00005 -0.02135 0.00129 -0.01984 2.06526 A32 1.69114 0.00003 -0.00166 0.00092 -0.00079 1.69035 A33 1.88039 0.00015 -0.00046 -0.00016 -0.00051 1.87988 A34 1.92736 0.00017 -0.00775 0.00238 -0.00539 1.92197 D1 0.00540 0.00000 -0.00034 -0.00010 -0.00045 0.00495 D2 -3.13350 0.00002 -0.00017 -0.00016 -0.00034 -3.13384 D3 -3.13983 -0.00001 0.00007 -0.00031 -0.00025 -3.14008 D4 0.00445 0.00001 0.00023 -0.00037 -0.00014 0.00431 D5 -0.00438 0.00002 0.00068 0.00143 0.00210 -0.00228 D6 3.13504 0.00000 0.00107 0.00045 0.00152 3.13656 D7 3.14086 0.00003 0.00027 0.00164 0.00190 -3.14043 D8 -0.00291 0.00001 0.00066 0.00066 0.00132 -0.00159 D9 -0.00108 -0.00003 -0.00090 -0.00206 -0.00294 -0.00402 D10 -3.12515 0.00004 0.00481 -0.00045 0.00435 -3.12080 D11 3.13782 -0.00004 -0.00106 -0.00201 -0.00305 3.13477 D12 0.01374 0.00003 0.00465 -0.00039 0.00424 0.01798 D13 -0.00420 0.00003 0.00177 0.00288 0.00463 0.00043 D14 3.11935 0.00006 -0.00300 0.00679 0.00376 3.12311 D15 3.11851 -0.00005 -0.00429 0.00113 -0.00319 3.11532 D16 -0.04112 -0.00001 -0.00906 0.00505 -0.00407 -0.04519 D17 1.07433 -0.00007 0.08389 -0.00468 0.07915 1.15348 D18 -1.05171 -0.00021 0.08183 -0.00616 0.07570 -0.97601 D19 -3.08430 0.00007 0.08885 -0.00388 0.08491 -2.99939 D20 -2.04887 0.00000 0.08979 -0.00298 0.08676 -1.96211 D21 2.10827 -0.00014 0.08773 -0.00446 0.08331 2.19159 D22 0.07569 0.00014 0.09475 -0.00218 0.09252 0.16821 D23 0.00523 -0.00001 -0.00144 -0.00158 -0.00302 0.00221 D24 -3.13343 -0.00001 -0.00146 -0.00103 -0.00249 -3.13592 D25 -3.11902 -0.00004 0.00306 -0.00536 -0.00229 -3.12131 D26 0.02550 -0.00004 0.00304 -0.00480 -0.00175 0.02375 D27 2.65938 -0.00005 -0.05118 -0.00556 -0.05673 2.60265 D28 -1.57353 -0.00002 -0.05717 -0.00499 -0.06214 -1.63568 D29 0.51941 -0.00010 -0.05391 -0.00619 -0.06011 0.45930 D30 -0.50009 -0.00001 -0.05588 -0.00167 -0.05756 -0.55766 D31 1.55018 0.00001 -0.06187 -0.00110 -0.06297 1.48721 D32 -2.64006 -0.00007 -0.05860 -0.00231 -0.06094 -2.70100 D33 -0.00093 -0.00001 0.00022 -0.00058 -0.00036 -0.00129 D34 -3.14036 0.00000 -0.00018 0.00040 0.00022 -3.14013 D35 3.13773 -0.00001 0.00023 -0.00114 -0.00090 3.13683 D36 -0.00169 0.00001 -0.00016 -0.00016 -0.00031 -0.00201 D37 -0.67887 -0.00039 -0.10568 -0.00061 -0.10634 -0.78522 D38 1.47838 -0.00014 -0.10645 0.00127 -0.10514 1.37324 D39 -2.79769 -0.00033 -0.10274 -0.00008 -0.10291 -2.90061 D40 -0.88558 -0.00013 0.03609 0.00372 0.03987 -0.84571 D41 1.10529 0.00011 0.02689 0.00664 0.03356 1.13885 D42 -3.05027 -0.00014 0.03433 0.00376 0.03814 -3.01213 D43 -1.05939 0.00010 0.02514 0.00667 0.03183 -1.02757 D44 1.22966 -0.00015 0.03664 0.00379 0.04046 1.27012 D45 -3.06265 0.00009 0.02745 0.00671 0.03415 -3.02850 D46 1.01518 0.00037 0.04184 0.00020 0.04215 1.05733 D47 -0.93736 0.00014 0.04517 -0.00071 0.04457 -0.89279 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.158361 0.001800 NO RMS Displacement 0.044009 0.001200 NO Predicted change in Energy=-4.602353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916290 0.608082 -0.181679 2 6 0 1.768952 1.390792 -0.065569 3 6 0 0.533866 0.812279 0.276905 4 6 0 0.457067 -0.572989 0.499623 5 6 0 1.620885 -1.356073 0.375732 6 6 0 2.840572 -0.772133 0.038902 7 1 0 -0.888027 2.146318 -0.657673 8 1 0 3.866878 1.067420 -0.445954 9 1 0 1.830907 2.463882 -0.245277 10 6 0 -0.648969 1.740103 0.349235 11 6 0 -0.810134 -1.254064 0.888025 12 1 0 1.567139 -2.430713 0.541762 13 1 0 3.733059 -1.388698 -0.055159 14 1 0 -0.843254 -2.290855 0.500286 15 1 0 -0.866978 -1.335075 1.993496 16 1 0 -0.467545 2.580973 1.053113 17 8 0 -1.843629 1.160498 0.873236 18 16 0 -2.299381 -0.367224 0.324189 19 8 0 -2.306692 -0.394838 -1.139650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393737 0.000000 3 C 2.434736 1.406201 0.000000 4 C 2.811917 2.428358 1.405158 0.000000 5 C 2.417991 2.786025 2.427577 1.408205 0.000000 6 C 1.399780 2.416099 2.808541 2.435779 1.393584 7 H 4.131049 2.825056 2.162146 3.247036 4.430497 8 H 1.088325 2.156515 3.420028 3.900240 3.404845 9 H 2.150836 1.089796 2.163973 3.415391 3.875799 10 C 3.778149 2.477987 1.505054 2.568331 3.839172 11 C 4.300941 3.815271 2.539602 1.490140 2.486505 12 H 3.402624 3.874724 3.413913 2.164527 1.088718 13 H 2.161076 3.403438 3.897359 3.421300 2.155925 14 H 4.796153 4.549543 3.402323 2.154507 2.638430 15 H 4.777066 4.314884 3.085479 2.136708 2.967670 16 H 4.106988 2.769458 2.175684 3.332977 4.507851 17 O 4.906611 3.739670 2.475752 2.904783 4.310858 18 S 5.330136 4.449030 3.069325 2.769679 4.043386 19 O 5.403989 4.577445 3.395958 3.218279 4.318127 6 7 8 9 10 6 C 0.000000 7 H 4.785919 0.000000 8 H 2.161561 4.880365 0.000000 9 H 3.401761 2.768306 2.477005 0.000000 10 C 4.310978 1.111766 4.634404 2.650865 0.000000 11 C 3.779011 3.736020 5.389177 4.699212 3.046523 12 H 2.150671 5.330638 4.301316 4.964481 4.726935 13 H 1.088822 5.849256 2.490611 4.300779 5.399546 14 H 4.011230 4.585998 5.861632 5.505863 4.038463 15 H 4.228861 4.375984 5.842284 5.169406 3.493972 16 H 4.818256 1.814531 4.829624 2.642425 1.111496 17 O 5.135456 2.056380 5.861639 4.056118 1.427491 18 S 5.163764 3.045303 6.377623 5.039716 2.676811 19 O 5.293928 2.949980 6.382193 5.108024 3.085903 11 12 13 14 15 11 C 0.000000 12 H 2.675039 0.000000 13 H 4.642018 2.476554 0.000000 14 H 1.107418 2.414803 4.697345 0.000000 15 H 1.109892 3.038565 5.035891 1.773063 0.000000 16 H 3.853847 5.433086 5.884865 4.917468 4.047135 17 O 2.626488 4.963871 6.201594 3.612711 2.904602 18 S 1.822705 4.388087 6.130061 2.419023 2.403143 19 O 2.662597 4.688124 6.216307 2.902745 3.573993 16 17 18 19 16 H 0.000000 17 O 1.985879 0.000000 18 S 3.546664 1.686148 0.000000 19 O 4.128695 2.585576 1.464118 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 3.047310 0.524308 -0.289264 2 6 0 1.908990 1.319146 -0.166950 3 6 0 0.656639 0.745321 0.115439 4 6 0 0.553293 -0.647367 0.271040 5 6 0 1.708291 -1.442482 0.141373 6 6 0 2.945178 -0.863251 -0.135532 7 1 0 -0.719486 2.143934 -0.792875 8 1 0 4.011414 0.980054 -0.506635 9 1 0 1.991702 2.398276 -0.294591 10 6 0 -0.513823 1.687697 0.199886 11 6 0 -0.733922 -1.325243 0.593649 12 1 0 1.634132 -2.522660 0.255499 13 1 0 3.830638 -1.489067 -0.234774 14 1 0 -0.771915 -2.342283 0.157118 15 1 0 -0.821862 -1.456476 1.692241 16 1 0 -0.339061 2.492016 0.946848 17 8 0 -1.730697 1.103718 0.664555 18 16 0 -2.194040 -0.389390 0.032858 19 8 0 -2.162136 -0.349010 -1.430355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1275490 0.7424518 0.6209089 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3053907989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007305 -0.002344 -0.000104 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779944067928E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002909 0.000101284 -0.000016781 2 6 0.000054121 -0.000001274 -0.000028295 3 6 0.000044639 -0.000215237 0.000127084 4 6 -0.000290580 0.000123570 -0.000047887 5 6 0.000187694 0.000013015 -0.000053141 6 6 -0.000035153 -0.000113511 0.000002684 7 1 0.000020697 -0.000013516 -0.000049272 8 1 -0.000020762 -0.000001198 0.000002363 9 1 0.000008695 0.000019893 0.000019125 10 6 -0.000145495 0.000129674 0.000043365 11 6 0.000310197 -0.000089372 0.000256958 12 1 0.000005570 -0.000037701 0.000040149 13 1 -0.000013071 0.000000936 0.000005538 14 1 0.000012295 -0.000018508 -0.000045979 15 1 -0.000080991 -0.000005411 -0.000170086 16 1 -0.000075755 -0.000033552 -0.000069180 17 8 0.000238013 0.000175703 0.000080216 18 16 -0.000196901 -0.000042600 -0.000669922 19 8 -0.000026123 0.000007805 0.000573061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669922 RMS 0.000157449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572969 RMS 0.000075029 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 DE= -7.40D-05 DEPred=-4.60D-07 R= 1.61D+02 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.5517D+00 9.9377D-01 Trust test= 1.61D+02 RLast= 3.31D-01 DXMaxT set to 9.94D-01 ITU= 1 1 -1 1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00481 0.01400 0.01597 0.01666 Eigenvalues --- 0.02062 0.02085 0.02101 0.02116 0.02123 Eigenvalues --- 0.02156 0.04057 0.05023 0.05618 0.06808 Eigenvalues --- 0.07248 0.09310 0.10149 0.11616 0.12772 Eigenvalues --- 0.13793 0.15972 0.16000 0.16003 0.16006 Eigenvalues --- 0.17553 0.20095 0.22000 0.22648 0.23928 Eigenvalues --- 0.24702 0.25434 0.30852 0.32837 0.34252 Eigenvalues --- 0.34906 0.34917 0.35015 0.35070 0.36071 Eigenvalues --- 0.36931 0.37142 0.37811 0.41292 0.43774 Eigenvalues --- 0.44800 0.45262 0.45838 0.46895 0.54512 Eigenvalues --- 0.82571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.24611301D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93546 0.11153 0.05712 -0.45693 0.35282 Iteration 1 RMS(Cart)= 0.00966830 RMS(Int)= 0.00053839 Iteration 2 RMS(Cart)= 0.00009516 RMS(Int)= 0.00053281 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00003 0.00002 0.00001 -0.00006 2.63372 R2 2.64520 0.00007 -0.00016 0.00033 -0.00007 2.64513 R3 2.05664 -0.00002 -0.00002 -0.00001 -0.00003 2.05660 R4 2.65734 0.00006 -0.00025 0.00013 0.00002 2.65735 R5 2.05942 0.00002 -0.00003 0.00007 0.00004 2.05946 R6 2.65536 -0.00006 0.00025 -0.00027 0.00026 2.65562 R7 2.84414 0.00011 -0.00017 -0.00016 0.00008 2.84422 R8 2.66112 0.00016 -0.00028 0.00044 0.00025 2.66137 R9 2.81596 -0.00009 -0.00041 0.00003 -0.00075 2.81521 R10 2.63349 -0.00006 -0.00002 0.00005 -0.00011 2.63338 R11 2.05738 0.00004 -0.00003 0.00014 0.00010 2.05748 R12 2.05757 -0.00001 -0.00001 0.00001 0.00000 2.05758 R13 2.10093 0.00004 -0.00004 0.00018 0.00014 2.10107 R14 2.10042 -0.00008 -0.00004 -0.00018 -0.00022 2.10020 R15 2.69757 -0.00013 0.00093 -0.00072 0.00060 2.69817 R16 2.09272 0.00003 -0.00018 0.00012 -0.00005 2.09266 R17 2.09739 -0.00016 -0.00033 -0.00033 -0.00067 2.09672 R18 3.44441 0.00017 0.00080 0.00063 0.00108 3.44549 R19 3.18636 0.00017 -0.00120 0.00017 -0.00109 3.18527 R20 2.76678 -0.00057 -0.00039 -0.00060 -0.00098 2.76580 A1 2.08988 -0.00001 0.00011 -0.00009 -0.00001 2.08987 A2 2.09697 0.00000 -0.00007 -0.00002 -0.00007 2.09690 A3 2.09633 0.00001 -0.00005 0.00012 0.00008 2.09641 A4 2.10864 0.00002 -0.00015 0.00004 0.00023 2.10887 A5 2.08569 -0.00001 0.00003 -0.00001 -0.00015 2.08554 A6 2.08885 -0.00001 0.00012 -0.00003 -0.00008 2.08877 A7 2.08539 0.00002 -0.00002 0.00022 -0.00021 2.08519 A8 2.03573 -0.00007 0.00124 -0.00040 -0.00055 2.03518 A9 2.16178 0.00005 -0.00117 0.00017 0.00080 2.16258 A10 2.08185 -0.00004 0.00018 -0.00023 -0.00010 2.08176 A11 2.13931 0.00005 -0.00144 0.00035 -0.00009 2.13922 A12 2.06188 0.00000 0.00126 -0.00012 0.00020 2.06208 A13 2.10782 0.00002 -0.00023 0.00014 0.00014 2.10796 A14 2.08826 -0.00001 0.00011 -0.00009 -0.00009 2.08817 A15 2.08710 -0.00001 0.00012 -0.00006 -0.00005 2.08705 A16 2.09277 -0.00001 0.00011 -0.00008 -0.00006 2.09271 A17 2.09486 0.00001 -0.00004 0.00008 0.00009 2.09494 A18 2.09555 0.00000 -0.00007 0.00000 -0.00003 2.09552 A19 1.92913 -0.00002 0.00072 -0.00027 -0.00009 1.92904 A20 1.94822 0.00007 -0.00048 0.00043 -0.00075 1.94747 A21 2.00982 -0.00005 0.00092 -0.00026 0.00336 2.01318 A22 1.90946 -0.00001 -0.00011 -0.00010 -0.00003 1.90943 A23 1.87639 0.00005 -0.00267 0.00037 -0.00310 1.87329 A24 1.78371 -0.00004 0.00153 -0.00016 0.00048 1.78420 A25 1.94129 0.00001 0.00059 -0.00009 0.00027 1.94156 A26 1.91402 0.00007 0.00130 0.00060 0.00177 1.91579 A27 1.97339 -0.00005 -0.00264 0.00012 -0.00184 1.97154 A28 1.85341 0.00000 0.00009 0.00004 0.00021 1.85362 A29 1.89946 0.00002 0.00003 -0.00008 -0.00040 1.89906 A30 1.87735 -0.00005 0.00076 -0.00060 0.00010 1.87745 A31 2.06526 0.00000 0.00401 0.00075 0.00721 2.07247 A32 1.69035 0.00000 0.00071 0.00012 0.00218 1.69252 A33 1.87988 0.00004 -0.00072 0.00018 -0.00033 1.87955 A34 1.92197 -0.00003 0.00166 0.00016 0.00155 1.92351 D1 0.00495 0.00000 -0.00004 -0.00007 -0.00013 0.00483 D2 -3.13384 -0.00001 -0.00011 -0.00038 -0.00055 -3.13439 D3 -3.14008 0.00000 -0.00001 -0.00009 -0.00009 -3.14017 D4 0.00431 -0.00001 -0.00009 -0.00040 -0.00052 0.00379 D5 -0.00228 0.00000 0.00001 0.00000 0.00004 -0.00224 D6 3.13656 0.00001 0.00024 0.00002 0.00028 3.13684 D7 -3.14043 0.00000 -0.00002 0.00003 0.00001 -3.14042 D8 -0.00159 0.00000 0.00021 0.00005 0.00024 -0.00134 D9 -0.00402 0.00000 0.00008 -0.00008 -0.00003 -0.00405 D10 -3.12080 0.00001 -0.00254 0.00044 -0.00226 -3.12307 D11 3.13477 0.00001 0.00016 0.00023 0.00040 3.13517 D12 0.01798 0.00002 -0.00247 0.00075 -0.00184 0.01615 D13 0.00043 0.00001 -0.00010 0.00029 0.00027 0.00070 D14 3.12311 0.00000 0.00107 0.00022 0.00138 3.12449 D15 3.11532 -0.00001 0.00280 -0.00028 0.00265 3.11797 D16 -0.04519 -0.00002 0.00397 -0.00034 0.00377 -0.04142 D17 1.15348 0.00001 -0.02021 0.00026 -0.02023 1.13324 D18 -0.97601 -0.00001 -0.02025 0.00029 -0.01961 -0.99563 D19 -2.99939 0.00002 -0.02251 0.00036 -0.02195 -3.02134 D20 -1.96211 0.00002 -0.02302 0.00080 -0.02256 -1.98467 D21 2.19159 0.00001 -0.02306 0.00083 -0.02194 2.16964 D22 0.16821 0.00004 -0.02531 0.00090 -0.02428 0.14393 D23 0.00221 -0.00001 0.00007 -0.00036 -0.00036 0.00185 D24 -3.13592 -0.00002 0.00000 -0.00068 -0.00070 -3.13662 D25 -3.12131 -0.00001 -0.00104 -0.00030 -0.00142 -3.12273 D26 0.02375 -0.00001 -0.00111 -0.00062 -0.00176 0.02199 D27 2.60265 -0.00001 0.00881 -0.00110 0.00784 2.61049 D28 -1.63568 0.00004 0.01014 -0.00074 0.00937 -1.62631 D29 0.45930 -0.00001 0.01026 -0.00101 0.00952 0.46882 D30 -0.55766 -0.00002 0.00996 -0.00117 0.00894 -0.54872 D31 1.48721 0.00003 0.01128 -0.00081 0.01047 1.49768 D32 -2.70100 -0.00002 0.01140 -0.00108 0.01062 -2.69039 D33 -0.00129 0.00001 -0.00002 0.00021 0.00020 -0.00109 D34 -3.14013 0.00000 -0.00025 0.00019 -0.00004 -3.14017 D35 3.13683 0.00002 0.00004 0.00054 0.00055 3.13738 D36 -0.00201 0.00001 -0.00019 0.00052 0.00031 -0.00170 D37 -0.78522 -0.00003 0.02961 -0.00037 0.02876 -0.75646 D38 1.37324 -0.00005 0.02898 -0.00061 0.02856 1.40181 D39 -2.90061 -0.00006 0.02855 -0.00065 0.02755 -2.87306 D40 -0.84571 0.00004 -0.00551 0.00177 -0.00402 -0.84973 D41 1.13885 0.00001 -0.00360 0.00204 -0.00155 1.13730 D42 -3.01213 0.00004 -0.00448 0.00187 -0.00278 -3.01491 D43 -1.02757 0.00002 -0.00256 0.00214 -0.00032 -1.02789 D44 1.27012 0.00006 -0.00501 0.00218 -0.00288 1.26724 D45 -3.02850 0.00004 -0.00309 0.00246 -0.00042 -3.02892 D46 1.05733 0.00002 -0.01481 -0.00076 -0.01464 1.04269 D47 -0.89279 -0.00001 -0.01488 -0.00105 -0.01567 -0.90846 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.039898 0.001800 NO RMS Displacement 0.009682 0.001200 NO Predicted change in Energy=-1.168579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914741 0.607200 -0.186316 2 6 0 1.767981 1.390382 -0.068068 3 6 0 0.533381 0.812861 0.277856 4 6 0 0.456599 -0.572336 0.501885 5 6 0 1.620065 -1.355870 0.376062 6 6 0 2.839103 -0.772751 0.035721 7 1 0 -0.876310 2.166386 -0.647207 8 1 0 3.864775 1.066047 -0.453351 9 1 0 1.830110 2.463372 -0.248444 10 6 0 -0.647714 1.742586 0.354953 11 6 0 -0.810017 -1.252582 0.892130 12 1 0 1.566456 -2.430319 0.543729 13 1 0 3.731146 -1.389748 -0.059721 14 1 0 -0.840559 -2.292344 0.512294 15 1 0 -0.871974 -1.324813 1.997580 16 1 0 -0.469674 2.570902 1.074226 17 8 0 -1.851777 1.160972 0.855546 18 16 0 -2.297899 -0.371581 0.313871 19 8 0 -2.297429 -0.410681 -1.149204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393706 0.000000 3 C 2.434877 1.406211 0.000000 4 C 2.812008 2.428339 1.405296 0.000000 5 C 2.417871 2.785862 2.427740 1.408335 0.000000 6 C 1.399745 2.416034 2.808763 2.435939 1.393525 7 H 4.124991 2.816001 2.162175 3.255405 4.436807 8 H 1.088307 2.156428 3.420081 3.900312 3.404751 9 H 2.150735 1.089818 2.163951 3.415414 3.875660 10 C 3.777984 2.477614 1.505097 2.569039 3.839752 11 C 4.300658 3.814879 2.539312 1.489745 2.486421 12 H 3.402552 3.874618 3.414111 2.164633 1.088774 13 H 2.161098 3.403412 3.897582 3.421435 2.155856 14 H 4.795590 4.550139 3.403670 2.154333 2.636325 15 H 4.779256 4.313762 3.082552 2.137389 2.973305 16 H 4.110883 2.775890 2.175094 3.326485 4.502664 17 O 4.910380 3.742771 2.478686 2.908270 4.314868 18 S 5.327271 4.447670 3.069259 2.768197 4.040190 19 O 5.397217 4.576050 3.398094 3.215105 4.308895 6 7 8 9 10 6 C 0.000000 7 H 4.786357 0.000000 8 H 2.161567 4.870957 0.000000 9 H 3.401663 2.751713 2.476766 0.000000 10 C 4.311232 1.111840 4.633963 2.650138 0.000000 11 C 3.778855 3.750106 5.388880 4.698882 3.047282 12 H 2.150636 5.339957 4.301280 4.964400 4.727719 13 H 1.088823 5.849776 2.490729 4.300708 5.399804 14 H 4.009513 4.607167 5.861008 5.507089 4.042599 15 H 4.233882 4.379885 5.844661 5.166839 3.486754 16 H 4.817314 1.814475 4.835859 2.655188 1.111377 17 O 5.139625 2.054424 5.865252 4.058488 1.427808 18 S 5.160144 3.063635 6.374477 5.039208 2.682257 19 O 5.283852 2.985440 6.374770 5.109611 3.101711 11 12 13 14 15 11 C 0.000000 12 H 2.675084 0.000000 13 H 4.641874 2.476453 0.000000 14 H 1.107390 2.411171 4.694929 0.000000 15 H 1.109539 3.046599 5.042362 1.772901 0.000000 16 H 3.842918 5.425815 5.883832 4.909632 4.023807 17 O 2.629039 4.967788 6.205877 3.614661 2.905751 18 S 1.823277 4.384573 6.125816 2.419203 2.403496 19 O 2.662374 4.677026 6.203971 2.902361 3.573488 16 17 18 19 16 H 0.000000 17 O 1.986436 0.000000 18 S 3.546653 1.685573 0.000000 19 O 4.144172 2.586063 1.463598 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 3.045979 0.521150 -0.294668 2 6 0 1.909260 1.317914 -0.170354 3 6 0 0.656982 0.746914 0.118067 4 6 0 0.552175 -0.645345 0.277713 5 6 0 1.705783 -1.442411 0.146240 6 6 0 2.942451 -0.865799 -0.136748 7 1 0 -0.706303 2.164262 -0.780588 8 1 0 4.009870 0.975000 -0.516806 9 1 0 1.993273 2.396633 -0.300782 10 6 0 -0.510634 1.692473 0.206994 11 6 0 -0.734905 -1.320373 0.604980 12 1 0 1.630592 -2.522169 0.264125 13 1 0 3.826649 -1.493199 -0.237252 14 1 0 -0.772269 -2.341547 0.178226 15 1 0 -0.826690 -1.440584 1.704162 16 1 0 -0.338048 2.484820 0.966967 17 8 0 -1.736471 1.109986 0.650465 18 16 0 -2.192935 -0.389079 0.029497 19 8 0 -2.155112 -0.363121 -1.433382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1220194 0.7430513 0.6212227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2685234984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001737 0.000350 0.000130 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779827470337E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008981 0.000136897 -0.000029498 2 6 0.000061617 0.000057079 -0.000018873 3 6 -0.000152783 -0.000366573 0.000302600 4 6 -0.000050404 0.000237199 -0.000112128 5 6 0.000096914 0.000029369 -0.000035195 6 6 -0.000023361 -0.000142525 0.000029111 7 1 0.000047069 -0.000024181 -0.000024967 8 1 -0.000006593 -0.000001425 -0.000001898 9 1 0.000003479 0.000019410 -0.000000234 10 6 -0.000376149 -0.000186213 -0.000256652 11 6 0.000051227 0.000080664 0.000152813 12 1 -0.000004983 -0.000017473 0.000016027 13 1 -0.000007019 0.000003221 -0.000002168 14 1 0.000000843 -0.000037037 -0.000014451 15 1 -0.000026255 0.000004912 -0.000070059 16 1 -0.000087816 -0.000019696 -0.000003150 17 8 0.000495603 0.000005188 0.000310531 18 16 0.000004599 0.000269890 -0.000547536 19 8 -0.000017005 -0.000048708 0.000305727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547536 RMS 0.000161472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433896 RMS 0.000078695 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 20 DE= 1.17D-05 DEPred=-1.17D-05 R=-9.98D-01 Trust test=-9.98D-01 RLast= 8.02D-02 DXMaxT set to 4.97D-01 ITU= -1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00327 0.01340 0.01523 0.01642 Eigenvalues --- 0.02050 0.02062 0.02102 0.02116 0.02123 Eigenvalues --- 0.02160 0.04050 0.05029 0.05485 0.06793 Eigenvalues --- 0.07251 0.09258 0.09778 0.11430 0.12659 Eigenvalues --- 0.13751 0.15970 0.16000 0.16003 0.16005 Eigenvalues --- 0.17504 0.19791 0.22000 0.22645 0.23896 Eigenvalues --- 0.24492 0.25106 0.29364 0.32998 0.34143 Eigenvalues --- 0.34809 0.34910 0.34919 0.35023 0.35129 Eigenvalues --- 0.36279 0.37124 0.37772 0.41093 0.43069 Eigenvalues --- 0.44691 0.45623 0.45924 0.46747 0.54187 Eigenvalues --- 0.76937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.25450973D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74433 -0.68859 -0.11875 0.09490 -0.03189 Iteration 1 RMS(Cart)= 0.01096226 RMS(Int)= 0.00027853 Iteration 2 RMS(Cart)= 0.00009548 RMS(Int)= 0.00026807 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 -0.00003 -0.00001 -0.00016 -0.00021 2.63351 R2 2.64513 0.00011 0.00037 -0.00004 0.00021 2.64535 R3 2.05660 -0.00001 -0.00002 -0.00004 -0.00006 2.05654 R4 2.65735 0.00009 0.00004 0.00014 0.00025 2.65761 R5 2.05946 0.00002 0.00004 -0.00001 0.00003 2.05949 R6 2.65562 -0.00031 -0.00045 -0.00025 -0.00056 2.65506 R7 2.84422 -0.00007 -0.00017 0.00017 0.00023 2.84445 R8 2.66137 0.00007 0.00039 -0.00011 0.00033 2.66169 R9 2.81521 -0.00006 0.00074 -0.00033 0.00020 2.81541 R10 2.63338 -0.00003 0.00005 -0.00026 -0.00029 2.63309 R11 2.05748 0.00002 0.00009 -0.00003 0.00005 2.05754 R12 2.05758 -0.00001 -0.00001 -0.00005 -0.00006 2.05752 R13 2.10107 0.00000 0.00007 0.00012 0.00019 2.10127 R14 2.10020 -0.00003 -0.00004 -0.00016 -0.00020 2.10000 R15 2.69817 -0.00043 -0.00091 0.00010 -0.00059 2.69758 R16 2.09266 0.00004 0.00039 -0.00005 0.00034 2.09301 R17 2.09672 -0.00007 0.00007 -0.00022 -0.00015 2.09658 R18 3.44549 0.00002 -0.00004 0.00037 0.00012 3.44561 R19 3.18527 -0.00011 0.00092 -0.00001 0.00090 3.18617 R20 2.76580 -0.00030 0.00017 -0.00029 -0.00012 2.76568 A1 2.08987 -0.00003 -0.00009 -0.00004 -0.00014 2.08973 A2 2.09690 0.00002 0.00001 0.00011 0.00013 2.09703 A3 2.09641 0.00002 0.00008 -0.00007 0.00001 2.09643 A4 2.10887 -0.00001 -0.00020 -0.00002 -0.00005 2.10882 A5 2.08554 0.00001 0.00013 0.00004 0.00009 2.08563 A6 2.08877 0.00001 0.00007 -0.00002 -0.00003 2.08873 A7 2.08519 0.00005 0.00055 -0.00001 0.00034 2.08553 A8 2.03518 -0.00013 0.00076 -0.00006 0.00001 2.03519 A9 2.16258 0.00008 -0.00138 0.00007 -0.00038 2.16220 A10 2.08176 0.00002 -0.00035 -0.00002 -0.00038 2.08138 A11 2.13922 -0.00009 0.00097 0.00013 0.00156 2.14078 A12 2.06208 0.00007 -0.00065 -0.00010 -0.00120 2.06088 A13 2.10796 0.00001 0.00006 0.00007 0.00024 2.10820 A14 2.08817 -0.00001 0.00002 -0.00015 -0.00018 2.08799 A15 2.08705 0.00000 -0.00008 0.00007 -0.00006 2.08699 A16 2.09271 -0.00003 0.00002 0.00002 -0.00001 2.09271 A17 2.09494 0.00002 0.00002 -0.00007 -0.00003 2.09491 A18 2.09552 0.00001 -0.00004 0.00005 0.00004 2.09556 A19 1.92904 0.00000 -0.00024 0.00012 -0.00041 1.92863 A20 1.94747 0.00000 0.00176 -0.00001 0.00139 1.94886 A21 2.01318 0.00004 -0.00423 -0.00013 -0.00295 2.01022 A22 1.90943 0.00001 -0.00012 -0.00016 -0.00017 1.90926 A23 1.87329 0.00006 0.00271 0.00046 0.00275 1.87604 A24 1.78420 -0.00011 0.00027 -0.00029 -0.00049 1.78371 A25 1.94156 0.00000 -0.00107 -0.00011 -0.00126 1.94030 A26 1.91579 0.00004 -0.00044 0.00016 -0.00034 1.91545 A27 1.97154 -0.00004 0.00262 -0.00008 0.00283 1.97437 A28 1.85362 0.00000 -0.00015 0.00011 0.00000 1.85362 A29 1.89906 0.00002 -0.00065 0.00021 -0.00058 1.89848 A30 1.87745 -0.00002 -0.00049 -0.00028 -0.00080 1.87665 A31 2.07247 -0.00010 -0.00518 -0.00008 -0.00404 2.06843 A32 1.69252 -0.00003 -0.00022 -0.00001 0.00036 1.69289 A33 1.87955 0.00005 -0.00030 0.00014 -0.00001 1.87954 A34 1.92351 0.00008 -0.00191 0.00065 -0.00139 1.92212 D1 0.00483 0.00000 -0.00025 -0.00028 -0.00054 0.00428 D2 -3.13439 0.00000 -0.00045 0.00007 -0.00042 -3.13481 D3 -3.14017 0.00000 -0.00003 -0.00042 -0.00044 -3.14062 D4 0.00379 0.00000 -0.00023 -0.00007 -0.00032 0.00348 D5 -0.00224 0.00001 0.00012 -0.00005 0.00008 -0.00215 D6 3.13684 0.00000 0.00048 -0.00032 0.00018 3.13702 D7 -3.14042 0.00000 -0.00010 0.00009 -0.00002 -3.14044 D8 -0.00134 0.00000 0.00027 -0.00018 0.00008 -0.00127 D9 -0.00405 0.00000 -0.00010 0.00048 0.00037 -0.00367 D10 -3.12307 0.00002 0.00150 0.00060 0.00202 -3.12105 D11 3.13517 -0.00001 0.00011 0.00013 0.00025 3.13541 D12 0.01615 0.00001 0.00171 0.00025 0.00189 0.01804 D13 0.00070 0.00001 0.00056 -0.00034 0.00025 0.00094 D14 3.12449 0.00001 -0.00057 -0.00023 -0.00077 3.12371 D15 3.11797 -0.00002 -0.00108 -0.00047 -0.00152 3.11646 D16 -0.04142 -0.00001 -0.00221 -0.00036 -0.00254 -0.04396 D17 1.13324 -0.00003 0.02008 -0.00032 0.01960 1.15285 D18 -0.99563 -0.00004 0.01917 -0.00020 0.01915 -0.97648 D19 -3.02134 0.00009 0.02042 0.00028 0.02076 -3.00057 D20 -1.98467 0.00000 0.02168 -0.00020 0.02131 -1.96336 D21 2.16964 -0.00001 0.02078 -0.00007 0.02086 2.19051 D22 0.14393 0.00011 0.02202 0.00041 0.02248 0.16641 D23 0.00185 -0.00001 -0.00070 0.00002 -0.00071 0.00114 D24 -3.13662 -0.00001 -0.00101 0.00026 -0.00076 -3.13738 D25 -3.12273 -0.00001 0.00036 -0.00009 0.00024 -3.12249 D26 0.02199 -0.00001 0.00005 0.00015 0.00019 0.02218 D27 2.61049 -0.00001 -0.01405 0.00024 -0.01376 2.59673 D28 -1.62631 0.00001 -0.01512 0.00040 -0.01473 -1.64103 D29 0.46882 -0.00001 -0.01434 0.00011 -0.01412 0.45470 D30 -0.54872 -0.00001 -0.01517 0.00035 -0.01476 -0.56347 D31 1.49768 0.00001 -0.01624 0.00051 -0.01573 1.48195 D32 -2.69039 0.00000 -0.01545 0.00022 -0.01512 -2.70550 D33 -0.00109 0.00000 0.00036 0.00018 0.00054 -0.00055 D34 -3.14017 0.00000 -0.00001 0.00045 0.00045 -3.13972 D35 3.13738 0.00000 0.00067 -0.00007 0.00059 3.13797 D36 -0.00170 0.00000 0.00030 0.00021 0.00050 -0.00120 D37 -0.75646 -0.00017 -0.02278 -0.00028 -0.02330 -0.77976 D38 1.40181 -0.00010 -0.02399 0.00014 -0.02373 1.37807 D39 -2.87306 -0.00011 -0.02289 0.00001 -0.02308 -2.89614 D40 -0.84973 -0.00006 0.01145 0.00001 0.01135 -0.83838 D41 1.13730 0.00002 0.00922 0.00075 0.00998 1.14728 D42 -3.01491 -0.00004 0.01145 0.00005 0.01144 -3.00348 D43 -1.02789 0.00004 0.00923 0.00079 0.01007 -1.01781 D44 1.26724 -0.00004 0.01220 -0.00003 0.01215 1.27939 D45 -3.02892 0.00004 0.00998 0.00071 0.01079 -3.01813 D46 1.04269 0.00013 0.00650 0.00007 0.00706 1.04975 D47 -0.90846 0.00007 0.00738 -0.00026 0.00729 -0.90117 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.041200 0.001800 NO RMS Displacement 0.010964 0.001200 NO Predicted change in Energy=-1.065399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916962 0.608226 -0.181395 2 6 0 1.769746 1.390921 -0.065699 3 6 0 0.534268 0.812641 0.276345 4 6 0 0.456973 -0.572369 0.499484 5 6 0 1.621370 -1.355348 0.376938 6 6 0 2.841031 -0.771930 0.039984 7 1 0 -0.885531 2.148311 -0.658900 8 1 0 3.867555 1.067363 -0.445794 9 1 0 1.831954 2.464085 -0.245115 10 6 0 -0.647967 1.741525 0.348325 11 6 0 -0.809497 -1.254863 0.886669 12 1 0 1.567722 -2.429821 0.544630 13 1 0 3.733458 -1.388650 -0.053291 14 1 0 -0.842632 -2.289709 0.493338 15 1 0 -0.866065 -1.341529 1.991291 16 1 0 -0.466982 2.582009 1.052424 17 8 0 -1.843987 1.162925 0.870347 18 16 0 -2.300991 -0.366890 0.328530 19 8 0 -2.316379 -0.399211 -1.134568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393593 0.000000 3 C 2.434860 1.406345 0.000000 4 C 2.812285 2.428438 1.404998 0.000000 5 C 2.417833 2.785666 2.427362 1.408507 0.000000 6 C 1.399859 2.415935 2.808539 2.436124 1.393373 7 H 4.130233 2.824186 2.162065 3.247502 4.430930 8 H 1.088275 2.156378 3.420113 3.900557 3.404669 9 H 2.150701 1.089835 2.164064 3.415414 3.875482 10 C 3.778053 2.477837 1.505219 2.568627 3.839444 11 C 4.300971 3.815713 2.540231 1.489851 2.485766 12 H 3.402542 3.874453 3.413732 2.164701 1.088802 13 H 2.161155 3.403282 3.897327 3.421582 2.155718 14 H 4.794563 4.547974 3.401105 2.153663 2.637780 15 H 4.778431 4.317984 3.089081 2.137177 2.965410 16 H 4.107213 2.769809 2.176111 3.333097 4.507801 17 O 4.907187 3.739950 2.476213 2.905719 4.312058 18 S 5.332721 4.451541 3.071272 2.770887 4.045282 19 O 5.413993 4.587316 3.403741 3.223599 4.324894 6 7 8 9 10 6 C 0.000000 7 H 4.785762 0.000000 8 H 2.161650 4.879108 0.000000 9 H 3.401663 2.766886 2.476848 0.000000 10 C 4.311107 1.111942 4.634120 2.650335 0.000000 11 C 3.778420 3.738469 5.389157 4.699869 3.048646 12 H 2.150485 5.331625 4.301218 4.964255 4.727361 13 H 1.088792 5.849095 2.490792 4.300707 5.399646 14 H 4.009807 4.585358 5.859843 5.504296 4.038535 15 H 4.227837 4.382108 5.843741 5.173346 3.500303 16 H 4.818391 1.814361 4.829806 2.642465 1.111271 17 O 5.136396 2.056263 5.862002 4.055836 1.427496 18 S 5.166015 3.050374 6.380253 5.042293 2.679234 19 O 5.302581 2.960313 6.392675 5.118423 3.092785 11 12 13 14 15 11 C 0.000000 12 H 2.673703 0.000000 13 H 4.641105 2.476279 0.000000 14 H 1.107571 2.414967 4.695881 0.000000 15 H 1.109460 3.033237 5.033701 1.772980 0.000000 16 H 3.855694 5.432892 5.884932 4.918061 4.053996 17 O 2.629855 4.965247 6.202542 3.614627 2.912926 18 S 1.823340 4.389684 6.132239 2.418927 2.402854 19 O 2.662373 4.693540 6.224843 2.897583 3.572446 16 17 18 19 16 H 0.000000 17 O 1.985722 0.000000 18 S 3.547339 1.686047 0.000000 19 O 4.134111 2.585171 1.463536 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 3.049086 0.523029 -0.289530 2 6 0 1.911267 1.318375 -0.167496 3 6 0 0.658254 0.745331 0.114259 4 6 0 0.553742 -0.647100 0.269936 5 6 0 1.708916 -1.442695 0.141502 6 6 0 2.946060 -0.864493 -0.135347 7 1 0 -0.715028 2.146436 -0.794324 8 1 0 4.013422 0.978179 -0.506873 9 1 0 1.994740 2.397554 -0.294569 10 6 0 -0.511143 1.689302 0.198587 11 6 0 -0.733068 -1.325820 0.591050 12 1 0 1.634297 -2.522776 0.257032 13 1 0 3.831146 -1.490893 -0.233915 14 1 0 -0.771349 -2.340533 0.148777 15 1 0 -0.820916 -1.462891 1.688500 16 1 0 -0.336493 2.492969 0.945944 17 8 0 -1.729606 1.106903 0.661085 18 16 0 -2.195098 -0.388240 0.036089 19 8 0 -2.171261 -0.352124 -1.426807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1282283 0.7416286 0.6199473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2387531147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001394 -0.000654 0.000103 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779941695970E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002163 0.000094606 -0.000022981 2 6 0.000015326 0.000036166 -0.000019230 3 6 -0.000093663 -0.000094911 0.000200634 4 6 -0.000018468 0.000127531 -0.000048486 5 6 0.000054986 -0.000031080 -0.000017283 6 6 0.000014952 -0.000086462 0.000013284 7 1 0.000012191 -0.000043133 0.000024057 8 1 0.000006915 0.000000392 0.000001629 9 1 -0.000003955 0.000005738 0.000004992 10 6 -0.000224525 -0.000159240 -0.000227966 11 6 -0.000031045 0.000044903 0.000038411 12 1 -0.000004320 -0.000012757 0.000006584 13 1 0.000010312 -0.000000498 -0.000001886 14 1 -0.000019282 -0.000018899 -0.000008869 15 1 -0.000008503 0.000004384 -0.000013695 16 1 -0.000025258 -0.000001455 0.000002382 17 8 0.000290492 0.000010068 0.000206866 18 16 0.000016422 0.000157406 -0.000262937 19 8 0.000009586 -0.000032760 0.000124492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290492 RMS 0.000091349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259687 RMS 0.000046316 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 DE= -1.14D-05 DEPred=-1.07D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 8.3566D-01 2.4032D-01 Trust test= 1.07D+00 RLast= 8.01D-02 DXMaxT set to 4.97D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00035 0.00345 0.01370 0.01476 0.01644 Eigenvalues --- 0.02047 0.02069 0.02102 0.02116 0.02123 Eigenvalues --- 0.02154 0.04034 0.05033 0.05274 0.06797 Eigenvalues --- 0.07244 0.09303 0.09851 0.11565 0.12658 Eigenvalues --- 0.13751 0.15939 0.16000 0.16003 0.16012 Eigenvalues --- 0.17520 0.19815 0.22000 0.22646 0.23754 Eigenvalues --- 0.24526 0.24903 0.29557 0.32998 0.33731 Eigenvalues --- 0.34303 0.34915 0.34922 0.35018 0.35098 Eigenvalues --- 0.36277 0.37115 0.37801 0.40988 0.42493 Eigenvalues --- 0.44717 0.45350 0.45839 0.46770 0.54330 Eigenvalues --- 0.74001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.13758044D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03500 0.62884 -0.62676 -0.11339 0.07630 Iteration 1 RMS(Cart)= 0.00891560 RMS(Int)= 0.00019692 Iteration 2 RMS(Cart)= 0.00006178 RMS(Int)= 0.00019076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 0.00000 0.00000 -0.00008 -0.00011 2.63340 R2 2.64535 0.00009 0.00030 -0.00003 0.00019 2.64554 R3 2.05654 0.00001 -0.00002 0.00001 -0.00002 2.05652 R4 2.65761 0.00004 0.00006 0.00002 0.00013 2.65773 R5 2.05949 0.00000 0.00003 -0.00003 0.00000 2.05949 R6 2.65506 -0.00013 -0.00031 -0.00002 -0.00024 2.65482 R7 2.84445 -0.00008 -0.00004 -0.00005 0.00008 2.84453 R8 2.66169 0.00009 0.00034 -0.00004 0.00032 2.66202 R9 2.81541 0.00001 0.00053 -0.00010 0.00027 2.81568 R10 2.63309 0.00003 0.00003 -0.00010 -0.00012 2.63298 R11 2.05754 0.00001 0.00008 -0.00004 0.00004 2.05757 R12 2.05752 0.00001 -0.00001 0.00001 0.00000 2.05752 R13 2.10127 -0.00004 0.00006 -0.00003 0.00003 2.10130 R14 2.10000 0.00000 -0.00007 -0.00005 -0.00013 2.09987 R15 2.69758 -0.00026 -0.00073 0.00024 -0.00033 2.69725 R16 2.09301 0.00002 0.00032 -0.00002 0.00030 2.09330 R17 2.09658 -0.00001 0.00001 -0.00003 -0.00002 2.09655 R18 3.44561 -0.00002 -0.00002 0.00006 -0.00011 3.44550 R19 3.18617 -0.00007 0.00091 -0.00017 0.00073 3.18690 R20 2.76568 -0.00012 0.00006 -0.00001 0.00005 2.76573 A1 2.08973 -0.00001 -0.00007 0.00000 -0.00007 2.08965 A2 2.09703 0.00001 0.00000 0.00010 0.00011 2.09714 A3 2.09643 0.00000 0.00006 -0.00011 -0.00004 2.09639 A4 2.10882 0.00000 -0.00015 0.00001 -0.00002 2.10880 A5 2.08563 0.00001 0.00010 0.00007 0.00011 2.08574 A6 2.08873 -0.00001 0.00005 -0.00008 -0.00008 2.08865 A7 2.08553 0.00003 0.00042 -0.00004 0.00024 2.08576 A8 2.03519 -0.00006 0.00057 0.00008 0.00016 2.03535 A9 2.16220 0.00003 -0.00105 -0.00004 -0.00042 2.16177 A10 2.08138 0.00001 -0.00028 0.00001 -0.00027 2.08111 A11 2.14078 -0.00007 0.00078 0.00011 0.00121 2.14199 A12 2.06088 0.00006 -0.00053 -0.00011 -0.00095 2.05993 A13 2.10820 -0.00001 0.00005 0.00001 0.00013 2.10833 A14 2.08799 0.00000 0.00002 -0.00010 -0.00011 2.08788 A15 2.08699 0.00001 -0.00007 0.00009 -0.00002 2.08697 A16 2.09271 -0.00002 0.00002 0.00001 0.00000 2.09271 A17 2.09491 0.00000 0.00002 -0.00010 -0.00007 2.09484 A18 2.09556 0.00002 -0.00004 0.00009 0.00007 2.09563 A19 1.92863 0.00001 -0.00025 0.00030 -0.00015 1.92848 A20 1.94886 -0.00003 0.00139 -0.00028 0.00084 1.94970 A21 2.01022 0.00005 -0.00318 0.00000 -0.00217 2.00806 A22 1.90926 0.00001 -0.00006 -0.00007 -0.00006 1.90920 A23 1.87604 0.00001 0.00202 0.00001 0.00173 1.87777 A24 1.78371 -0.00006 0.00021 0.00003 -0.00010 1.78361 A25 1.94030 0.00001 -0.00084 -0.00002 -0.00091 1.93939 A26 1.91545 0.00002 -0.00033 -0.00008 -0.00044 1.91501 A27 1.97437 -0.00002 0.00204 0.00022 0.00244 1.97681 A28 1.85362 0.00000 -0.00009 0.00007 0.00000 1.85362 A29 1.89848 0.00000 -0.00048 -0.00014 -0.00072 1.89776 A30 1.87665 -0.00001 -0.00043 -0.00006 -0.00050 1.87615 A31 2.06843 -0.00008 -0.00384 -0.00018 -0.00313 2.06530 A32 1.69289 -0.00001 0.00007 0.00019 0.00068 1.69356 A33 1.87954 0.00001 -0.00016 -0.00022 -0.00027 1.87927 A34 1.92212 0.00005 -0.00164 0.00036 -0.00136 1.92076 D1 0.00428 0.00000 -0.00017 -0.00007 -0.00024 0.00404 D2 -3.13481 0.00000 -0.00034 -0.00001 -0.00037 -3.13518 D3 -3.14062 0.00000 -0.00002 -0.00009 -0.00011 -3.14073 D4 0.00348 0.00000 -0.00019 -0.00004 -0.00024 0.00324 D5 -0.00215 0.00000 0.00005 0.00001 0.00007 -0.00208 D6 3.13702 0.00000 0.00034 -0.00022 0.00013 3.13715 D7 -3.14044 0.00000 -0.00010 0.00003 -0.00007 -3.14051 D8 -0.00127 0.00000 0.00019 -0.00019 -0.00001 -0.00128 D9 -0.00367 -0.00001 -0.00007 0.00019 0.00011 -0.00356 D10 -3.12105 0.00001 0.00140 -0.00003 0.00131 -3.11974 D11 3.13541 -0.00001 0.00010 0.00013 0.00024 3.13565 D12 0.01804 0.00001 0.00157 -0.00009 0.00144 0.01947 D13 0.00094 0.00001 0.00042 -0.00025 0.00019 0.00113 D14 3.12371 0.00002 -0.00044 0.00001 -0.00042 3.12330 D15 3.11646 -0.00002 -0.00109 -0.00001 -0.00109 3.11537 D16 -0.04396 0.00000 -0.00196 0.00024 -0.00169 -0.04565 D17 1.15285 -0.00001 0.01517 0.00065 0.01571 1.16856 D18 -0.97648 -0.00001 0.01446 0.00073 0.01531 -0.96116 D19 -3.00057 0.00006 0.01534 0.00089 0.01629 -2.98428 D20 -1.96336 0.00002 0.01665 0.00042 0.01695 -1.94641 D21 2.19051 0.00001 0.01595 0.00050 0.01656 2.20706 D22 0.16641 0.00008 0.01683 0.00066 0.01753 0.18394 D23 0.00114 0.00000 -0.00054 0.00019 -0.00037 0.00078 D24 -3.13738 0.00000 -0.00080 0.00037 -0.00044 -3.13782 D25 -3.12249 -0.00001 0.00027 -0.00005 0.00019 -3.12230 D26 0.02218 -0.00001 0.00000 0.00012 0.00011 0.02229 D27 2.59673 -0.00002 -0.01072 -0.00106 -0.01173 2.58500 D28 -1.64103 0.00000 -0.01152 -0.00103 -0.01256 -1.65359 D29 0.45470 -0.00001 -0.01096 -0.00101 -0.01190 0.44280 D30 -0.56347 -0.00001 -0.01157 -0.00080 -0.01233 -0.57580 D31 1.48195 0.00001 -0.01237 -0.00078 -0.01315 1.46879 D32 -2.70550 0.00000 -0.01181 -0.00076 -0.01249 -2.71799 D33 -0.00055 0.00000 0.00030 -0.00007 0.00024 -0.00031 D34 -3.13972 0.00000 0.00002 0.00015 0.00018 -3.13954 D35 3.13797 0.00000 0.00057 -0.00024 0.00031 3.13829 D36 -0.00120 0.00000 0.00028 -0.00002 0.00025 -0.00094 D37 -0.77976 -0.00012 -0.01681 -0.00065 -0.01763 -0.79739 D38 1.37807 -0.00005 -0.01783 -0.00025 -0.01799 1.36008 D39 -2.89614 -0.00006 -0.01698 -0.00031 -0.01743 -2.91357 D40 -0.83838 -0.00004 0.00916 0.00078 0.00987 -0.82851 D41 1.14728 0.00001 0.00738 0.00119 0.00859 1.15587 D42 -3.00348 -0.00004 0.00916 0.00076 0.00987 -2.99360 D43 -1.01781 0.00001 0.00738 0.00117 0.00859 -1.00922 D44 1.27939 -0.00003 0.00974 0.00078 0.01050 1.28989 D45 -3.01813 0.00002 0.00796 0.00119 0.00922 -3.00891 D46 1.04975 0.00008 0.00424 -0.00010 0.00447 1.05422 D47 -0.90117 0.00006 0.00477 -0.00005 0.00485 -0.89632 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.033214 0.001800 NO RMS Displacement 0.008916 0.001200 NO Predicted change in Energy=-6.370609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918814 0.609066 -0.177397 2 6 0 1.771182 1.391384 -0.064030 3 6 0 0.535027 0.812593 0.274964 4 6 0 0.457319 -0.572357 0.497543 5 6 0 1.622455 -1.354962 0.377686 6 6 0 2.842685 -0.771243 0.043581 7 1 0 -0.893117 2.133830 -0.667907 8 1 0 3.869919 1.068428 -0.439520 9 1 0 1.833435 2.464662 -0.242735 10 6 0 -0.648137 1.740663 0.342964 11 6 0 -0.809156 -1.256620 0.882126 12 1 0 1.568748 -2.429455 0.545350 13 1 0 3.735502 -1.387683 -0.047768 14 1 0 -0.844742 -2.287222 0.477581 15 1 0 -0.861098 -1.355335 1.985953 16 1 0 -0.464615 2.590600 1.034848 17 8 0 -1.837827 1.164811 0.881745 18 16 0 -2.303474 -0.363129 0.340796 19 8 0 -2.331915 -0.390346 -1.122238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393533 0.000000 3 C 2.434850 1.406413 0.000000 4 C 2.812519 2.428556 1.404873 0.000000 5 C 2.417864 2.785615 2.427209 1.408679 0.000000 6 C 1.399957 2.415917 2.808444 2.436311 1.393311 7 H 4.134770 2.830969 2.162005 3.241203 4.426401 8 H 1.088266 2.156383 3.420153 3.900783 3.404664 9 H 2.150711 1.089833 2.164072 3.415435 3.875430 10 C 3.778152 2.478053 1.505263 2.568266 3.839230 11 C 4.301295 3.816449 2.541086 1.489993 2.485330 12 H 3.402595 3.874421 3.413585 2.164803 1.088822 13 H 2.161201 3.403239 3.897231 3.421784 2.155701 14 H 4.793937 4.546267 3.399069 2.153258 2.639347 15 H 4.777728 4.321550 3.094602 2.136970 2.958810 16 H 4.104096 2.764858 2.176698 3.338106 4.511671 17 O 4.904719 3.737750 2.474404 2.903973 4.310090 18 S 5.337226 4.454776 3.073068 2.773143 4.049446 19 O 5.427864 4.596714 3.408606 3.230580 4.337891 6 7 8 9 10 6 C 0.000000 7 H 4.785591 0.000000 8 H 2.161709 4.886077 0.000000 9 H 3.401712 2.779264 2.476987 0.000000 10 C 4.311049 1.111960 4.634330 2.650551 0.000000 11 C 3.778186 3.728914 5.389466 4.700696 3.049644 12 H 2.150431 5.325067 4.301226 4.964224 4.727095 13 H 1.088791 5.848909 2.490787 4.300749 5.399585 14 H 4.010445 4.567294 5.859137 5.501990 4.034927 15 H 4.222793 4.383865 5.842950 5.178797 3.511406 16 H 4.819007 1.814284 4.824826 2.632320 1.111205 17 O 5.134006 2.057400 5.859471 4.053669 1.427324 18 S 5.170865 3.039966 6.385063 5.044892 2.676955 19 O 5.317960 2.940752 6.407564 5.125889 3.085956 11 12 13 14 15 11 C 0.000000 12 H 2.672712 0.000000 13 H 4.640668 2.476267 0.000000 14 H 1.107729 2.418628 4.697212 0.000000 15 H 1.109449 3.022122 5.026509 1.773095 0.000000 16 H 3.865635 5.438301 5.885556 4.924244 4.078259 17 O 2.630873 4.963534 6.200098 3.614705 2.919660 18 S 1.823280 4.393820 6.137583 2.418417 2.402388 19 O 2.662086 4.706803 6.242012 2.892964 3.571465 16 17 18 19 16 H 0.000000 17 O 1.985453 0.000000 18 S 3.547905 1.686433 0.000000 19 O 4.126241 2.584296 1.463563 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 3.051687 0.524475 -0.285281 2 6 0 1.912960 1.318741 -0.165393 3 6 0 0.659371 0.744185 0.111010 4 6 0 0.555055 -0.648473 0.263617 5 6 0 1.711457 -1.442992 0.137713 6 6 0 2.949063 -0.863496 -0.134004 7 1 0 -0.722080 2.132204 -0.805104 8 1 0 4.016448 0.980622 -0.498560 9 1 0 1.996006 2.398260 -0.289806 10 6 0 -0.511449 1.686777 0.191733 11 6 0 -0.731672 -1.330078 0.579567 12 1 0 1.637245 -2.523329 0.251278 13 1 0 3.834926 -1.489069 -0.230803 14 1 0 -0.771029 -2.339229 0.124453 15 1 0 -0.816094 -1.481155 1.675435 16 1 0 -0.334974 2.499239 0.928984 17 8 0 -1.724173 1.104759 0.669027 18 16 0 -2.196856 -0.387586 0.041706 19 8 0 -2.184524 -0.343634 -1.421145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1332630 0.7404478 0.6188647 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2096001889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001073 -0.000531 0.000089 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780004780794E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003120 0.000043932 -0.000013865 2 6 -0.000003357 0.000011079 -0.000000891 3 6 -0.000060099 -0.000021152 0.000132345 4 6 0.000017839 0.000062409 -0.000033115 5 6 0.000011199 -0.000015451 -0.000002268 6 6 0.000012339 -0.000037284 0.000003285 7 1 0.000004525 -0.000032916 0.000027765 8 1 0.000007067 0.000001148 0.000002209 9 1 -0.000002439 0.000002578 0.000000465 10 6 -0.000141513 -0.000131678 -0.000192746 11 6 -0.000040515 0.000027187 -0.000005194 12 1 -0.000003321 -0.000003431 0.000000405 13 1 0.000008118 -0.000000365 -0.000000289 14 1 -0.000012179 -0.000003974 -0.000002515 15 1 -0.000000427 0.000001416 0.000009112 16 1 -0.000009839 0.000004263 0.000006401 17 8 0.000175355 -0.000006726 0.000158286 18 16 0.000027123 0.000123804 -0.000118902 19 8 0.000013244 -0.000024841 0.000029512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192746 RMS 0.000058961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160700 RMS 0.000030453 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 22 DE= -6.31D-06 DEPred=-6.37D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 8.3566D-01 1.9197D-01 Trust test= 9.90D-01 RLast= 6.40D-02 DXMaxT set to 4.97D-01 ITU= 1 1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00035 0.00345 0.01290 0.01471 0.01650 Eigenvalues --- 0.02050 0.02074 0.02103 0.02117 0.02123 Eigenvalues --- 0.02154 0.04016 0.05049 0.05304 0.06800 Eigenvalues --- 0.07246 0.09341 0.09996 0.11666 0.12651 Eigenvalues --- 0.13754 0.15921 0.16000 0.16004 0.16013 Eigenvalues --- 0.17618 0.19895 0.22000 0.22648 0.23665 Eigenvalues --- 0.24529 0.24951 0.29286 0.32942 0.33295 Eigenvalues --- 0.34386 0.34917 0.34925 0.35020 0.35100 Eigenvalues --- 0.36257 0.37122 0.37816 0.40943 0.42247 Eigenvalues --- 0.44716 0.45554 0.45841 0.47189 0.54416 Eigenvalues --- 0.73487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.82603700D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.72875 -4.43741 0.59962 0.11859 -0.00955 Iteration 1 RMS(Cart)= 0.02851122 RMS(Int)= 0.00051613 Iteration 2 RMS(Cart)= 0.00063072 RMS(Int)= 0.00013404 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 0.00000 -0.00027 -0.00003 -0.00026 2.63313 R2 2.64554 0.00004 0.00056 -0.00027 0.00036 2.64589 R3 2.05652 0.00001 -0.00002 0.00000 -0.00002 2.05651 R4 2.65773 0.00001 0.00030 -0.00011 0.00015 2.65789 R5 2.05949 0.00000 -0.00004 0.00002 -0.00002 2.05947 R6 2.65482 -0.00008 -0.00052 -0.00002 -0.00064 2.65418 R7 2.84453 -0.00007 0.00013 0.00001 0.00006 2.84459 R8 2.66202 0.00003 0.00097 -0.00033 0.00060 2.66262 R9 2.81568 0.00000 0.00096 -0.00010 0.00090 2.81658 R10 2.63298 0.00002 -0.00023 -0.00009 -0.00028 2.63269 R11 2.05757 0.00000 0.00009 -0.00007 0.00001 2.05759 R12 2.05752 0.00001 0.00003 -0.00003 0.00000 2.05752 R13 2.10130 -0.00004 -0.00003 -0.00006 -0.00009 2.10121 R14 2.09987 0.00001 -0.00030 0.00003 -0.00026 2.09961 R15 2.69725 -0.00016 -0.00089 0.00043 -0.00051 2.69674 R16 2.09330 0.00001 0.00089 -0.00005 0.00084 2.09414 R17 2.09655 0.00001 0.00011 0.00015 0.00026 2.09681 R18 3.44550 -0.00003 -0.00064 -0.00014 -0.00071 3.44479 R19 3.18690 -0.00007 0.00220 -0.00026 0.00198 3.18888 R20 2.76573 -0.00003 0.00040 0.00037 0.00077 2.76651 A1 2.08965 -0.00001 -0.00018 -0.00004 -0.00020 2.08945 A2 2.09714 0.00001 0.00033 -0.00001 0.00032 2.09746 A3 2.09639 0.00000 -0.00015 0.00004 -0.00012 2.09627 A4 2.10880 0.00000 -0.00008 0.00007 -0.00010 2.10870 A5 2.08574 0.00000 0.00035 -0.00010 0.00030 2.08603 A6 2.08865 0.00000 -0.00028 0.00003 -0.00019 2.08845 A7 2.08576 0.00001 0.00067 -0.00013 0.00064 2.08640 A8 2.03535 -0.00003 0.00066 0.00016 0.00119 2.03653 A9 2.16177 0.00002 -0.00141 -0.00001 -0.00190 2.15987 A10 2.08111 0.00001 -0.00074 0.00005 -0.00066 2.08045 A11 2.14199 -0.00005 0.00346 0.00034 0.00346 2.14545 A12 2.05993 0.00004 -0.00274 -0.00040 -0.00283 2.05710 A13 2.10833 -0.00001 0.00031 0.00006 0.00029 2.10863 A14 2.08788 0.00000 -0.00027 -0.00001 -0.00025 2.08763 A15 2.08697 0.00001 -0.00004 -0.00005 -0.00005 2.08692 A16 2.09271 -0.00001 0.00001 -0.00001 0.00003 2.09274 A17 2.09484 0.00000 -0.00024 0.00004 -0.00021 2.09464 A18 2.09563 0.00001 0.00023 -0.00004 0.00018 2.09581 A19 1.92848 0.00001 -0.00027 0.00021 0.00006 1.92854 A20 1.94970 -0.00003 0.00227 0.00000 0.00244 1.95214 A21 2.00806 0.00004 -0.00646 -0.00026 -0.00733 2.00073 A22 1.90920 0.00001 -0.00010 -0.00002 -0.00016 1.90904 A23 1.87777 0.00000 0.00493 0.00030 0.00541 1.88318 A24 1.78361 -0.00004 -0.00010 -0.00025 -0.00015 1.78347 A25 1.93939 0.00000 -0.00256 -0.00053 -0.00301 1.93639 A26 1.91501 0.00001 -0.00164 -0.00014 -0.00171 1.91330 A27 1.97681 -0.00001 0.00739 0.00043 0.00752 1.98433 A28 1.85362 0.00000 -0.00004 -0.00001 -0.00009 1.85353 A29 1.89776 0.00000 -0.00223 0.00010 -0.00198 1.89578 A30 1.87615 0.00000 -0.00134 0.00015 -0.00115 1.87499 A31 2.06530 -0.00007 -0.00979 -0.00052 -0.01079 2.05451 A32 1.69356 0.00000 0.00202 0.00064 0.00229 1.69585 A33 1.87927 0.00000 -0.00096 -0.00031 -0.00132 1.87795 A34 1.92076 0.00003 -0.00432 -0.00042 -0.00465 1.91611 D1 0.00404 0.00000 -0.00052 -0.00026 -0.00077 0.00326 D2 -3.13518 0.00000 -0.00104 0.00025 -0.00077 -3.13595 D3 -3.14073 0.00000 -0.00008 -0.00022 -0.00031 -3.14104 D4 0.00324 0.00000 -0.00060 0.00029 -0.00031 0.00293 D5 -0.00208 0.00000 0.00021 0.00005 0.00025 -0.00183 D6 3.13715 0.00000 0.00034 0.00025 0.00058 3.13773 D7 -3.14051 0.00000 -0.00022 0.00001 -0.00021 -3.14072 D8 -0.00128 0.00000 -0.00010 0.00022 0.00012 -0.00116 D9 -0.00356 -0.00001 0.00013 0.00020 0.00034 -0.00322 D10 -3.11974 0.00001 0.00373 -0.00041 0.00337 -3.11637 D11 3.13565 -0.00001 0.00065 -0.00031 0.00034 3.13599 D12 0.01947 0.00001 0.00426 -0.00092 0.00337 0.02284 D13 0.00113 0.00000 0.00055 0.00007 0.00060 0.00174 D14 3.12330 0.00002 -0.00112 -0.00018 -0.00131 3.12199 D15 3.11537 -0.00001 -0.00330 0.00073 -0.00260 3.11277 D16 -0.04565 0.00000 -0.00497 0.00048 -0.00452 -0.05017 D17 1.16856 0.00000 0.04765 0.00251 0.05023 1.21878 D18 -0.96116 0.00000 0.04639 0.00239 0.04871 -0.91246 D19 -2.98428 0.00005 0.04924 0.00288 0.05206 -2.93222 D20 -1.94641 0.00001 0.05139 0.00188 0.05335 -1.89305 D21 2.20706 0.00001 0.05014 0.00176 0.05183 2.25889 D22 0.18394 0.00006 0.05298 0.00225 0.05519 0.23913 D23 0.00078 0.00000 -0.00086 -0.00029 -0.00113 -0.00035 D24 -3.13782 0.00000 -0.00106 -0.00002 -0.00107 -3.13888 D25 -3.12230 -0.00001 0.00067 -0.00006 0.00062 -3.12168 D26 0.02229 -0.00001 0.00047 0.00021 0.00068 0.02297 D27 2.58500 -0.00002 -0.03540 -0.00281 -0.03828 2.54672 D28 -1.65359 -0.00001 -0.03801 -0.00323 -0.04123 -1.69483 D29 0.44280 -0.00001 -0.03597 -0.00286 -0.03891 0.40389 D30 -0.57580 -0.00001 -0.03703 -0.00305 -0.04015 -0.61595 D31 1.46879 0.00000 -0.03964 -0.00347 -0.04310 1.42569 D32 -2.71799 0.00000 -0.03760 -0.00310 -0.04078 -2.75878 D33 -0.00031 0.00000 0.00047 0.00023 0.00070 0.00039 D34 -3.13954 0.00000 0.00035 0.00002 0.00037 -3.13917 D35 3.13829 -0.00001 0.00067 -0.00004 0.00064 3.13893 D36 -0.00094 0.00000 0.00055 -0.00025 0.00031 -0.00064 D37 -0.79739 -0.00008 -0.05339 -0.00211 -0.05537 -0.85276 D38 1.36008 -0.00003 -0.05440 -0.00178 -0.05621 1.30387 D39 -2.91357 -0.00004 -0.05264 -0.00180 -0.05435 -2.96792 D40 -0.82851 -0.00003 0.02957 0.00226 0.03189 -0.79662 D41 1.15587 0.00000 0.02543 0.00198 0.02740 1.18327 D42 -2.99360 -0.00003 0.02938 0.00257 0.03200 -2.96160 D43 -1.00922 0.00001 0.02524 0.00229 0.02752 -0.98170 D44 1.28989 -0.00003 0.03124 0.00246 0.03369 1.32358 D45 -3.00891 0.00001 0.02710 0.00218 0.02920 -2.97971 D46 1.05422 0.00006 0.01368 -0.00001 0.01341 1.06763 D47 -0.89632 0.00005 0.01505 0.00016 0.01515 -0.88117 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.106606 0.001800 NO RMS Displacement 0.028498 0.001200 NO Predicted change in Energy=-8.548682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924643 0.611608 -0.164635 2 6 0 1.775655 1.392804 -0.059246 3 6 0 0.537436 0.812523 0.269859 4 6 0 0.458544 -0.572240 0.491037 5 6 0 1.625769 -1.353654 0.380333 6 6 0 2.847870 -0.768996 0.055464 7 1 0 -0.918323 2.087259 -0.694621 8 1 0 3.877418 1.071637 -0.419381 9 1 0 1.838057 2.466317 -0.236415 10 6 0 -0.648954 1.737324 0.325835 11 6 0 -0.808208 -1.261684 0.867214 12 1 0 1.571795 -2.428155 0.547908 13 1 0 3.741970 -1.384540 -0.029156 14 1 0 -0.852144 -2.277674 0.426894 15 1 0 -0.844968 -1.399352 1.967612 16 1 0 -0.457877 2.615998 0.978434 17 8 0 -1.817310 1.170820 0.917859 18 16 0 -2.310365 -0.350904 0.380413 19 8 0 -2.380003 -0.361408 -1.081865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393394 0.000000 3 C 2.434729 1.406493 0.000000 4 C 2.813014 2.428784 1.404532 0.000000 5 C 2.417916 2.785449 2.426725 1.408999 0.000000 6 C 1.400145 2.415820 2.808073 2.436661 1.393160 7 H 4.150520 2.853680 2.162038 3.220945 4.412235 8 H 1.088257 2.156444 3.420186 3.901268 3.404629 9 H 2.150759 1.089822 2.164015 3.415416 3.875257 10 C 3.778675 2.479054 1.505295 2.566696 3.838161 11 C 4.302105 3.818505 2.543604 1.490470 2.483899 12 H 3.402657 3.874264 3.413093 2.164944 1.088828 13 H 2.161247 3.403078 3.896862 3.422181 2.155677 14 H 4.791865 4.540271 3.391888 2.151864 2.645001 15 H 4.774977 4.332661 3.112201 2.136242 2.937020 16 H 4.094585 2.749846 2.178360 3.352946 4.522991 17 O 4.895981 3.730069 2.468423 2.898266 4.303103 18 S 5.350590 4.464233 3.078271 2.779943 4.061855 19 O 5.470588 4.625203 3.422969 3.252048 4.378217 6 7 8 9 10 6 C 0.000000 7 H 4.785921 0.000000 8 H 2.161799 4.909825 0.000000 9 H 3.401789 2.819800 2.477418 0.000000 10 C 4.310745 1.111911 4.635356 2.651939 0.000000 11 C 3.777378 3.696873 5.390250 4.703052 3.051639 12 H 2.150274 5.304105 4.301173 4.964062 4.725702 13 H 1.088793 5.849322 2.490668 4.300807 5.399284 14 H 4.013000 4.507196 5.856860 5.493870 4.021406 15 H 4.206032 4.387405 5.839901 5.196128 3.545785 16 H 4.820584 1.814026 4.809753 2.601841 1.111065 17 O 5.125478 2.061100 5.850468 4.046279 1.427052 18 S 5.185343 3.006346 6.399371 5.052387 2.669075 19 O 5.365660 2.877922 6.453512 5.148091 3.063140 11 12 13 14 15 11 C 0.000000 12 H 2.669649 0.000000 13 H 4.639256 2.476247 0.000000 14 H 1.108173 2.431618 4.702292 0.000000 15 H 1.109586 2.985755 5.002730 1.773503 0.000000 16 H 3.895063 5.454210 5.887127 4.940412 4.153475 17 O 2.633994 4.957370 6.191309 3.614512 2.941635 18 S 1.822902 4.406154 6.153610 2.416819 2.401215 19 O 2.660816 4.748085 6.295519 2.877982 3.568329 16 17 18 19 16 H 0.000000 17 O 1.985012 0.000000 18 S 3.548500 1.687481 0.000000 19 O 4.099311 2.581325 1.463972 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 3.059520 0.529217 -0.271333 2 6 0 1.917806 1.320050 -0.159002 3 6 0 0.662586 0.740757 0.099964 4 6 0 0.559196 -0.652630 0.243121 5 6 0 1.719302 -1.443657 0.126034 6 6 0 2.958336 -0.859991 -0.128961 7 1 0 -0.745837 2.086402 -0.838116 8 1 0 4.025597 0.988545 -0.471373 9 1 0 1.999378 2.400538 -0.275638 10 6 0 -0.513132 1.678172 0.169625 11 6 0 -0.727406 -1.343040 0.542267 12 1 0 1.646442 -2.524736 0.233300 13 1 0 3.846762 -1.482882 -0.219393 14 1 0 -0.770389 -2.333102 0.046305 15 1 0 -0.800469 -1.539236 1.631923 16 1 0 -0.331507 2.517581 0.874516 17 8 0 -1.706617 1.097468 0.693892 18 16 0 -2.201834 -0.385847 0.059757 19 8 0 -2.225619 -0.316572 -1.402382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1497129 0.7369215 0.6156464 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1370621020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003396 -0.001648 0.000220 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780078914170E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026580 -0.000061701 0.000005054 2 6 -0.000051773 -0.000020083 0.000003297 3 6 0.000049881 0.000175106 -0.000078393 4 6 0.000001704 -0.000106554 0.000059737 5 6 -0.000040577 -0.000020190 0.000007119 6 6 0.000041106 0.000062974 -0.000012063 7 1 -0.000030388 0.000006809 0.000003597 8 1 -0.000000338 0.000006152 0.000003452 9 1 0.000006117 0.000001246 0.000002885 10 6 0.000092236 0.000037249 0.000061952 11 6 0.000018450 -0.000065775 -0.000034166 12 1 0.000007080 -0.000003644 -0.000003623 13 1 -0.000000666 -0.000005925 -0.000001728 14 1 -0.000005001 0.000015147 0.000004240 15 1 -0.000006847 -0.000004094 0.000002285 16 1 0.000017247 0.000004015 -0.000011400 17 8 -0.000094674 0.000024426 -0.000069903 18 16 -0.000031937 -0.000051998 0.000095334 19 8 0.000001801 0.000006840 -0.000037675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175106 RMS 0.000045890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148613 RMS 0.000023365 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 21 22 23 DE= -7.41D-06 DEPred=-8.55D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.3566D-01 6.1132D-01 Trust test= 8.67D-01 RLast= 2.04D-01 DXMaxT set to 6.11D-01 ITU= 1 1 1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00036 0.00370 0.01263 0.01469 0.01656 Eigenvalues --- 0.02051 0.02075 0.02102 0.02116 0.02123 Eigenvalues --- 0.02154 0.03979 0.05084 0.05290 0.06760 Eigenvalues --- 0.07258 0.09373 0.10013 0.11703 0.12597 Eigenvalues --- 0.13708 0.15922 0.16000 0.16003 0.16013 Eigenvalues --- 0.17476 0.19864 0.22000 0.22643 0.23589 Eigenvalues --- 0.24559 0.25001 0.29352 0.32830 0.33172 Eigenvalues --- 0.34317 0.34917 0.34925 0.35020 0.35092 Eigenvalues --- 0.36244 0.37126 0.37812 0.40931 0.42169 Eigenvalues --- 0.44697 0.45621 0.45844 0.46924 0.54543 Eigenvalues --- 0.73606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.24696612D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99744 0.15109 -0.52748 0.55600 -0.17704 Iteration 1 RMS(Cart)= 0.00442600 RMS(Int)= 0.00006389 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00006232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00004 0.00005 0.00004 0.00008 2.63321 R2 2.64589 -0.00004 -0.00007 -0.00007 -0.00016 2.64573 R3 2.05651 0.00000 0.00001 0.00000 0.00001 2.05652 R4 2.65789 -0.00003 -0.00007 -0.00002 -0.00008 2.65781 R5 2.05947 0.00000 -0.00001 0.00002 0.00001 2.05948 R6 2.65418 0.00015 0.00023 0.00009 0.00036 2.65454 R7 2.84459 0.00002 -0.00006 -0.00004 -0.00005 2.84454 R8 2.66262 0.00000 -0.00003 -0.00005 -0.00008 2.66255 R9 2.81658 0.00003 -0.00017 0.00003 -0.00017 2.81641 R10 2.63269 0.00004 0.00007 0.00004 0.00009 2.63278 R11 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R12 2.05752 0.00000 0.00002 -0.00001 0.00001 2.05753 R13 2.10121 0.00001 -0.00004 0.00004 0.00000 2.10120 R14 2.09961 0.00000 0.00002 0.00001 0.00003 2.09964 R15 2.69674 0.00008 0.00028 -0.00006 0.00025 2.69699 R16 2.09414 -0.00002 -0.00010 -0.00003 -0.00012 2.09402 R17 2.09681 0.00000 -0.00007 0.00001 -0.00006 2.09676 R18 3.44479 0.00003 0.00013 0.00009 0.00019 3.44497 R19 3.18888 0.00005 -0.00043 -0.00014 -0.00059 3.18829 R20 2.76651 0.00004 -0.00012 0.00004 -0.00008 2.76643 A1 2.08945 0.00001 0.00004 0.00000 0.00003 2.08948 A2 2.09746 -0.00001 -0.00005 -0.00003 -0.00008 2.09738 A3 2.09627 0.00000 0.00001 0.00004 0.00005 2.09632 A4 2.10870 0.00001 0.00006 0.00002 0.00012 2.10882 A5 2.08603 -0.00001 -0.00004 -0.00006 -0.00012 2.08591 A6 2.08845 0.00000 -0.00001 0.00004 0.00000 2.08846 A7 2.08640 -0.00002 -0.00013 -0.00003 -0.00021 2.08620 A8 2.03653 0.00004 -0.00008 0.00003 -0.00022 2.03631 A9 2.15987 -0.00002 0.00023 0.00000 0.00045 2.16032 A10 2.08045 -0.00001 0.00009 -0.00001 0.00006 2.08052 A11 2.14545 0.00002 -0.00044 0.00004 -0.00025 2.14519 A12 2.05710 -0.00001 0.00036 -0.00002 0.00020 2.05730 A13 2.10863 0.00000 -0.00005 0.00002 0.00001 2.10863 A14 2.08763 0.00001 0.00004 0.00002 0.00004 2.08768 A15 2.08692 -0.00001 0.00001 -0.00004 -0.00005 2.08687 A16 2.09274 0.00001 -0.00001 0.00000 -0.00002 2.09272 A17 2.09464 0.00000 0.00002 0.00003 0.00006 2.09470 A18 2.09581 -0.00001 -0.00001 -0.00004 -0.00004 2.09577 A19 1.92854 0.00001 0.00011 0.00016 0.00021 1.92875 A20 1.95214 0.00000 -0.00054 0.00000 -0.00062 1.95152 A21 2.00073 -0.00001 0.00141 -0.00005 0.00166 2.00239 A22 1.90904 -0.00001 0.00005 -0.00006 0.00002 1.90905 A23 1.88318 -0.00003 -0.00135 -0.00001 -0.00145 1.88173 A24 1.78347 0.00003 0.00026 -0.00005 0.00010 1.78357 A25 1.93639 0.00001 0.00040 0.00001 0.00037 1.93676 A26 1.91330 0.00000 0.00038 0.00001 0.00036 1.91366 A27 1.98433 0.00000 -0.00106 0.00005 -0.00089 1.98344 A28 1.85353 0.00000 0.00004 -0.00003 0.00003 1.85356 A29 1.89578 0.00000 0.00005 0.00001 0.00000 1.89578 A30 1.87499 -0.00001 0.00025 -0.00006 0.00018 1.87517 A31 2.05451 0.00003 0.00237 0.00006 0.00267 2.05718 A32 1.69585 0.00002 0.00034 0.00006 0.00056 1.69641 A33 1.87795 -0.00002 -0.00009 -0.00005 -0.00012 1.87783 A34 1.91611 -0.00002 0.00061 0.00013 0.00070 1.91681 D1 0.00326 0.00000 0.00015 0.00003 0.00017 0.00344 D2 -3.13595 0.00000 0.00001 0.00003 0.00003 -3.13592 D3 -3.14104 0.00000 0.00014 -0.00002 0.00012 -3.14091 D4 0.00293 0.00000 -0.00001 -0.00001 -0.00002 0.00291 D5 -0.00183 0.00000 -0.00002 0.00001 0.00000 -0.00184 D6 3.13773 0.00000 0.00000 -0.00014 -0.00014 3.13759 D7 -3.14072 0.00000 0.00000 0.00005 0.00005 -3.14067 D8 -0.00116 0.00000 0.00001 -0.00010 -0.00009 -0.00125 D9 -0.00322 0.00000 -0.00013 0.00002 -0.00012 -0.00334 D10 -3.11637 0.00000 -0.00098 -0.00016 -0.00116 -3.11753 D11 3.13599 0.00000 0.00001 0.00001 0.00003 3.13602 D12 0.02284 0.00000 -0.00084 -0.00017 -0.00102 0.02182 D13 0.00174 0.00000 -0.00002 -0.00009 -0.00010 0.00163 D14 3.12199 0.00000 0.00048 0.00021 0.00070 3.12268 D15 3.11277 0.00000 0.00089 0.00010 0.00101 3.11377 D16 -0.05017 0.00000 0.00139 0.00040 0.00181 -0.04836 D17 1.21878 0.00001 -0.00881 0.00016 -0.00868 1.21010 D18 -0.91246 0.00001 -0.00858 0.00012 -0.00842 -0.92088 D19 -2.93222 -0.00002 -0.00947 0.00022 -0.00922 -2.94144 D20 -1.89305 0.00001 -0.00969 -0.00003 -0.00976 -1.90281 D21 2.25889 0.00001 -0.00946 -0.00007 -0.00950 2.24939 D22 0.23913 -0.00002 -0.01035 0.00003 -0.01030 0.22883 D23 -0.00035 0.00001 0.00015 0.00013 0.00028 -0.00008 D24 -3.13888 0.00000 0.00010 0.00018 0.00028 -3.13860 D25 -3.12168 0.00000 -0.00031 -0.00016 -0.00048 -3.12216 D26 0.02297 0.00000 -0.00037 -0.00010 -0.00047 0.02250 D27 2.54672 0.00000 0.00496 -0.00060 0.00438 2.55111 D28 -1.69483 0.00000 0.00548 -0.00062 0.00486 -1.68997 D29 0.40389 -0.00001 0.00537 -0.00066 0.00475 0.40864 D30 -0.61595 0.00000 0.00545 -0.00030 0.00517 -0.61077 D31 1.42569 0.00000 0.00597 -0.00032 0.00565 1.43134 D32 -2.75878 -0.00001 0.00586 -0.00036 0.00554 -2.75324 D33 0.00039 0.00000 -0.00014 -0.00009 -0.00022 0.00017 D34 -3.13917 0.00000 -0.00015 0.00006 -0.00009 -3.13926 D35 3.13893 0.00000 -0.00008 -0.00014 -0.00023 3.13870 D36 -0.00064 0.00000 -0.00010 0.00001 -0.00009 -0.00073 D37 -0.85276 0.00004 0.01144 -0.00022 0.01116 -0.84160 D38 1.30387 0.00003 0.01152 -0.00007 0.01147 1.31534 D39 -2.96792 0.00002 0.01117 -0.00016 0.01097 -2.95695 D40 -0.79662 0.00003 -0.00363 0.00045 -0.00320 -0.79982 D41 1.18327 0.00001 -0.00285 0.00061 -0.00224 1.18103 D42 -2.96160 0.00001 -0.00344 0.00040 -0.00306 -2.96466 D43 -0.98170 -0.00001 -0.00267 0.00055 -0.00211 -0.98381 D44 1.32358 0.00002 -0.00364 0.00045 -0.00319 1.32039 D45 -2.97971 0.00000 -0.00287 0.00060 -0.00223 -2.98195 D46 1.06763 -0.00003 -0.00464 0.00000 -0.00452 1.06311 D47 -0.88117 -0.00001 -0.00486 -0.00001 -0.00483 -0.88600 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018361 0.001800 NO RMS Displacement 0.004428 0.001200 NO Predicted change in Energy=-2.927634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923858 0.611157 -0.166686 2 6 0 1.775030 1.392545 -0.060435 3 6 0 0.537080 0.812731 0.270326 4 6 0 0.458374 -0.572126 0.492191 5 6 0 1.625330 -1.353708 0.380343 6 6 0 2.847201 -0.769274 0.054001 7 1 0 -0.913854 2.096075 -0.690291 8 1 0 3.876386 1.071050 -0.422621 9 1 0 1.837500 2.465974 -0.238133 10 6 0 -0.648551 1.738321 0.328517 11 6 0 -0.808259 -1.261115 0.869251 12 1 0 1.571430 -2.428174 0.548164 13 1 0 3.741112 -1.384996 -0.031406 14 1 0 -0.850925 -2.278997 0.433362 15 1 0 -0.847216 -1.393901 1.970143 16 1 0 -0.458337 2.611937 0.988151 17 8 0 -1.821205 1.170504 0.911037 18 16 0 -2.309648 -0.352868 0.375029 19 8 0 -2.374301 -0.367452 -1.087400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393436 0.000000 3 C 2.434814 1.406452 0.000000 4 C 2.812985 2.428767 1.404724 0.000000 5 C 2.417872 2.785426 2.426901 1.408959 0.000000 6 C 1.400060 2.415804 2.808237 2.436672 1.393208 7 H 4.148154 2.849872 2.162167 3.224992 4.415282 8 H 1.088263 2.156441 3.420215 3.901246 3.404623 9 H 2.150727 1.089830 2.163986 3.415467 3.875242 10 C 3.778602 2.478828 1.505266 2.567146 3.838472 11 C 4.302007 3.818325 2.543518 1.490382 2.483941 12 H 3.402588 3.874241 3.413289 2.164934 1.088829 13 H 2.161210 3.403095 3.897033 3.422175 2.155701 14 H 4.791871 4.540891 3.392922 2.152006 2.644014 15 H 4.775698 4.331709 3.110447 2.136404 2.939824 16 H 4.095853 2.752159 2.177905 3.350313 4.520779 17 O 4.897956 3.731750 2.469822 2.899771 4.304868 18 S 5.349054 4.463259 3.077896 2.779162 4.060266 19 O 5.465883 4.622682 3.422337 3.249776 4.373102 6 7 8 9 10 6 C 0.000000 7 H 4.786411 0.000000 8 H 2.161755 4.905989 0.000000 9 H 3.401715 2.812689 2.477278 0.000000 10 C 4.310878 1.111910 4.635140 2.651607 0.000000 11 C 3.777424 3.703248 5.390161 4.702928 3.051969 12 H 2.150288 5.308412 4.301142 4.964045 4.726124 13 H 1.088800 5.849846 2.490685 4.300749 5.399426 14 H 4.012395 4.517501 5.856876 5.494842 4.023778 15 H 4.208381 4.388882 5.840696 5.194499 3.541923 16 H 4.819938 1.814050 4.811906 2.606903 1.111082 17 O 5.127500 2.060150 5.852442 4.047833 1.427187 18 S 5.183584 3.013382 6.397719 5.051799 2.671044 19 O 5.359882 2.891292 6.448435 5.146730 3.068764 11 12 13 14 15 11 C 0.000000 12 H 2.669840 0.000000 13 H 4.639322 2.476216 0.000000 14 H 1.108108 2.429658 4.701282 0.000000 15 H 1.109555 2.990250 5.005900 1.773445 0.000000 16 H 3.890644 5.451263 5.886455 4.937930 4.142738 17 O 2.634497 4.959046 6.193396 3.615062 2.940499 18 S 1.823001 4.404502 6.151599 2.416867 2.401426 19 O 2.660752 4.742408 6.288783 2.878783 3.568495 16 17 18 19 16 H 0.000000 17 O 1.985216 0.000000 18 S 3.548710 1.687170 0.000000 19 O 4.105556 2.581661 1.463930 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 3.058705 0.528117 -0.273643 2 6 0 1.917512 1.319650 -0.160431 3 6 0 0.662418 0.741447 0.101346 4 6 0 0.558697 -0.651920 0.246317 5 6 0 1.718179 -1.443616 0.128055 6 6 0 2.957127 -0.860798 -0.129548 7 1 0 -0.741143 2.095267 -0.832548 8 1 0 4.024651 0.986826 -0.475760 9 1 0 1.999548 2.399958 -0.278472 10 6 0 -0.512177 1.680057 0.173195 11 6 0 -0.727930 -1.341165 0.547599 12 1 0 1.645000 -2.524563 0.236441 13 1 0 3.845081 -1.484257 -0.220780 14 1 0 -0.770480 -2.333734 0.056781 15 1 0 -0.802632 -1.531611 1.638133 16 1 0 -0.330973 2.514523 0.884065 17 8 0 -1.709635 1.099506 0.688866 18 16 0 -2.201260 -0.385885 0.057627 19 8 0 -2.220874 -0.321865 -1.404771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1470703 0.7372871 0.6159225 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1287154304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000634 0.000208 0.000009 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081337300E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019377 -0.000019535 -0.000004349 2 6 -0.000042969 0.000003327 0.000009122 3 6 -0.000003527 0.000002888 0.000021481 4 6 0.000020794 -0.000002157 -0.000018650 5 6 -0.000039516 0.000003670 0.000007403 6 6 0.000027804 0.000016798 -0.000008039 7 1 0.000004266 -0.000000157 -0.000004510 8 1 -0.000000476 0.000005925 0.000001722 9 1 0.000003705 0.000002845 -0.000002270 10 6 -0.000025168 -0.000038554 -0.000018677 11 6 -0.000010213 0.000017159 0.000003297 12 1 0.000004213 -0.000003179 -0.000000264 13 1 -0.000001547 -0.000004760 0.000001465 14 1 -0.000000830 0.000001102 0.000002506 15 1 -0.000000544 -0.000001466 0.000002286 16 1 -0.000005372 0.000004024 0.000002020 17 8 0.000045002 -0.000006970 0.000025235 18 16 0.000004336 0.000026620 -0.000013553 19 8 0.000000665 -0.000007578 -0.000006224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045002 RMS 0.000015420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038566 RMS 0.000008195 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 23 24 DE= -2.42D-07 DEPred=-2.93D-07 R= 8.28D-01 Trust test= 8.28D-01 RLast= 3.41D-02 DXMaxT set to 6.11D-01 ITU= 0 1 1 1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00036 0.00373 0.01279 0.01470 0.01653 Eigenvalues --- 0.02048 0.02069 0.02102 0.02116 0.02124 Eigenvalues --- 0.02154 0.03975 0.05107 0.05294 0.06781 Eigenvalues --- 0.07257 0.09378 0.10061 0.11605 0.12612 Eigenvalues --- 0.13733 0.15874 0.16000 0.16003 0.16011 Eigenvalues --- 0.17496 0.19935 0.21999 0.22628 0.23592 Eigenvalues --- 0.24583 0.24909 0.29634 0.32841 0.33195 Eigenvalues --- 0.34293 0.34917 0.34926 0.35020 0.35089 Eigenvalues --- 0.36240 0.37130 0.37766 0.41012 0.42094 Eigenvalues --- 0.43576 0.44965 0.45814 0.46414 0.54797 Eigenvalues --- 0.73323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.59495990D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88197 0.20646 -0.03665 -0.11665 0.06487 Iteration 1 RMS(Cart)= 0.00281965 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00002 -0.00002 0.00006 0.00003 2.63324 R2 2.64573 0.00000 0.00005 -0.00004 0.00001 2.64574 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65781 -0.00002 0.00001 -0.00005 -0.00004 2.65777 R5 2.05948 0.00000 -0.00001 0.00001 0.00001 2.05949 R6 2.65454 -0.00002 -0.00008 0.00004 -0.00004 2.65450 R7 2.84454 -0.00002 0.00000 -0.00003 -0.00003 2.84451 R8 2.66255 -0.00001 0.00006 -0.00004 0.00002 2.66257 R9 2.81641 0.00000 0.00010 0.00001 0.00011 2.81652 R10 2.63278 0.00003 -0.00002 0.00006 0.00004 2.63282 R11 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05754 R13 2.10120 0.00000 -0.00002 0.00003 0.00001 2.10122 R14 2.09964 0.00000 -0.00002 0.00001 -0.00001 2.09963 R15 2.69699 -0.00004 -0.00005 -0.00003 -0.00008 2.69691 R16 2.09402 0.00000 0.00008 -0.00001 0.00007 2.09409 R17 2.09676 0.00000 0.00004 0.00000 0.00004 2.09679 R18 3.44497 -0.00001 -0.00010 0.00001 -0.00009 3.44488 R19 3.18829 -0.00002 0.00022 0.00000 0.00023 3.18852 R20 2.76643 0.00001 0.00009 0.00001 0.00010 2.76653 A1 2.08948 -0.00001 -0.00002 -0.00001 -0.00002 2.08946 A2 2.09738 0.00000 0.00003 -0.00004 0.00000 2.09738 A3 2.09632 0.00001 -0.00002 0.00005 0.00003 2.09635 A4 2.10882 0.00000 -0.00002 0.00002 -0.00001 2.10881 A5 2.08591 -0.00001 0.00004 -0.00004 0.00000 2.08591 A6 2.08846 0.00000 -0.00002 0.00003 0.00001 2.08847 A7 2.08620 0.00001 0.00007 -0.00001 0.00007 2.08626 A8 2.03631 -0.00001 0.00014 0.00001 0.00016 2.03647 A9 2.16032 0.00000 -0.00022 0.00000 -0.00023 2.16009 A10 2.08052 0.00000 -0.00005 0.00000 -0.00006 2.08046 A11 2.14519 -0.00001 0.00030 -0.00001 0.00027 2.14547 A12 2.05730 0.00001 -0.00025 0.00002 -0.00022 2.05708 A13 2.10863 0.00000 0.00002 0.00001 0.00003 2.10866 A14 2.08768 0.00000 -0.00002 0.00003 0.00001 2.08769 A15 2.08687 0.00000 0.00000 -0.00005 -0.00004 2.08683 A16 2.09272 -0.00001 0.00000 -0.00001 -0.00001 2.09271 A17 2.09470 0.00001 -0.00003 0.00005 0.00002 2.09472 A18 2.09577 0.00000 0.00002 -0.00004 -0.00001 2.09575 A19 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A20 1.95152 0.00000 0.00024 0.00003 0.00027 1.95179 A21 2.00239 0.00001 -0.00076 0.00000 -0.00078 2.00161 A22 1.90905 0.00000 -0.00001 -0.00004 -0.00004 1.90901 A23 1.88173 0.00000 0.00056 0.00001 0.00057 1.88230 A24 1.78357 -0.00001 0.00000 0.00000 0.00000 1.78357 A25 1.93676 0.00000 -0.00028 0.00000 -0.00028 1.93649 A26 1.91366 0.00000 -0.00019 0.00002 -0.00017 1.91349 A27 1.98344 0.00000 0.00071 0.00002 0.00072 1.98416 A28 1.85356 0.00000 -0.00001 -0.00002 -0.00003 1.85353 A29 1.89578 0.00000 -0.00018 -0.00001 -0.00018 1.89560 A30 1.87517 0.00000 -0.00010 0.00000 -0.00010 1.87507 A31 2.05718 -0.00001 -0.00117 0.00003 -0.00115 2.05603 A32 1.69641 -0.00001 0.00015 -0.00002 0.00012 1.69653 A33 1.87783 0.00000 -0.00012 -0.00001 -0.00012 1.87771 A34 1.91681 0.00001 -0.00047 0.00004 -0.00044 1.91637 D1 0.00344 0.00000 -0.00007 0.00002 -0.00004 0.00339 D2 -3.13592 0.00000 -0.00006 0.00000 -0.00006 -3.13599 D3 -3.14091 0.00000 -0.00002 0.00006 0.00004 -3.14087 D4 0.00291 0.00000 -0.00002 0.00004 0.00003 0.00294 D5 -0.00184 0.00000 0.00002 -0.00001 0.00001 -0.00183 D6 3.13759 0.00000 0.00006 -0.00001 0.00006 3.13765 D7 -3.14067 0.00000 -0.00003 -0.00005 -0.00008 -3.14075 D8 -0.00125 0.00000 0.00002 -0.00005 -0.00003 -0.00128 D9 -0.00334 0.00000 0.00003 -0.00001 0.00001 -0.00332 D10 -3.11753 0.00000 0.00037 -0.00002 0.00035 -3.11718 D11 3.13602 0.00000 0.00002 0.00001 0.00003 3.13605 D12 0.02182 0.00000 0.00037 0.00000 0.00037 0.02219 D13 0.00163 0.00000 0.00006 -0.00001 0.00005 0.00168 D14 3.12268 0.00000 -0.00017 -0.00007 -0.00024 3.12244 D15 3.11377 0.00000 -0.00031 0.00000 -0.00031 3.11346 D16 -0.04836 0.00000 -0.00054 -0.00006 -0.00060 -0.04896 D17 1.21010 0.00000 0.00501 0.00006 0.00507 1.21517 D18 -0.92088 0.00000 0.00485 0.00009 0.00494 -0.91594 D19 -2.94144 0.00001 0.00519 0.00007 0.00526 -2.93618 D20 -1.90281 0.00000 0.00537 0.00005 0.00542 -1.89739 D21 2.24939 0.00000 0.00521 0.00008 0.00529 2.25468 D22 0.22883 0.00001 0.00555 0.00007 0.00561 0.23444 D23 -0.00008 0.00000 -0.00011 0.00002 -0.00008 -0.00016 D24 -3.13860 0.00000 -0.00010 0.00000 -0.00010 -3.13871 D25 -3.12216 0.00000 0.00011 0.00008 0.00018 -3.12198 D26 0.02250 0.00000 0.00011 0.00006 0.00017 0.02266 D27 2.55111 0.00000 -0.00362 0.00001 -0.00361 2.54749 D28 -1.68997 0.00000 -0.00391 -0.00001 -0.00392 -1.69389 D29 0.40864 0.00000 -0.00370 0.00002 -0.00369 0.40495 D30 -0.61077 0.00000 -0.00384 -0.00005 -0.00389 -0.61467 D31 1.43134 0.00000 -0.00414 -0.00007 -0.00420 1.42714 D32 -2.75324 0.00000 -0.00393 -0.00004 -0.00397 -2.75721 D33 0.00017 0.00000 0.00007 -0.00001 0.00006 0.00022 D34 -3.13926 0.00000 0.00002 -0.00001 0.00001 -3.13925 D35 3.13870 0.00000 0.00006 0.00001 0.00007 3.13877 D36 -0.00073 0.00000 0.00002 0.00001 0.00003 -0.00070 D37 -0.84160 -0.00002 -0.00562 -0.00004 -0.00566 -0.84726 D38 1.31534 -0.00001 -0.00572 -0.00004 -0.00576 1.30959 D39 -2.95695 -0.00001 -0.00551 -0.00007 -0.00558 -2.96253 D40 -0.79982 -0.00001 0.00297 0.00003 0.00300 -0.79682 D41 1.18103 0.00000 0.00249 0.00006 0.00254 1.18357 D42 -2.96466 -0.00001 0.00296 0.00003 0.00299 -2.96167 D43 -0.98381 0.00000 0.00247 0.00006 0.00253 -0.98128 D44 1.32039 0.00000 0.00311 0.00006 0.00317 1.32356 D45 -2.98195 0.00000 0.00262 0.00009 0.00271 -2.97923 D46 1.06311 0.00001 0.00149 0.00000 0.00148 1.06459 D47 -0.88600 0.00001 0.00169 0.00000 0.00169 -0.88431 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010825 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-1.190133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924446 0.611409 -0.165396 2 6 0 1.775451 1.392687 -0.059929 3 6 0 0.537325 0.812719 0.269815 4 6 0 0.458498 -0.572140 0.491484 5 6 0 1.625632 -1.353599 0.380510 6 6 0 2.847726 -0.769050 0.055128 7 1 0 -0.916431 2.091291 -0.692886 8 1 0 3.877134 1.071432 -0.420509 9 1 0 1.837963 2.466148 -0.237436 10 6 0 -0.648656 1.737913 0.326810 11 6 0 -0.808192 -1.261550 0.867808 12 1 0 1.571733 -2.428080 0.548270 13 1 0 3.741744 -1.384712 -0.029606 14 1 0 -0.851758 -2.277981 0.428536 15 1 0 -0.845635 -1.398075 1.968316 16 1 0 -0.457762 2.614394 0.982422 17 8 0 -1.819046 1.171050 0.914677 18 16 0 -2.310269 -0.351651 0.378922 19 8 0 -2.378894 -0.364518 -1.083396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.434807 1.406431 0.000000 4 C 2.813038 2.428779 1.404701 0.000000 5 C 2.417890 2.785412 2.426850 1.408969 0.000000 6 C 1.400065 2.415806 2.808208 2.436717 1.393229 7 H 4.149775 2.852176 2.162162 3.222892 4.413789 8 H 1.088264 2.156455 3.420205 3.901299 3.404655 9 H 2.150743 1.089833 2.163976 3.415471 3.875230 10 C 3.778669 2.478920 1.505252 2.566954 3.838322 11 C 4.302101 3.818492 2.543738 1.490440 2.483834 12 H 3.402593 3.874230 3.413255 2.164954 1.088832 13 H 2.161229 3.403112 3.897006 3.422208 2.155712 14 H 4.791769 4.540333 3.392222 2.151889 2.644664 15 H 4.775381 4.332691 3.112088 2.136343 2.937731 16 H 4.094969 2.750692 2.178082 3.351799 4.521924 17 O 4.896987 3.730870 2.469156 2.899140 4.304067 18 S 5.350328 4.464125 3.078385 2.779813 4.061430 19 O 5.469971 4.625347 3.423653 3.251792 4.376932 6 7 8 9 10 6 C 0.000000 7 H 4.786434 0.000000 8 H 2.161778 4.908418 0.000000 9 H 3.401723 2.816849 2.477290 0.000000 10 C 4.310842 1.111918 4.635241 2.651787 0.000000 11 C 3.777399 3.699869 5.390255 4.703130 3.052034 12 H 2.150285 5.306236 4.301161 4.964038 4.725957 13 H 1.088801 5.849883 2.490739 4.300779 5.399392 14 H 4.012790 4.511353 5.856779 5.494076 4.022313 15 H 4.206765 4.388928 5.840334 5.196081 3.545104 16 H 4.820147 1.814021 4.810434 2.603917 1.111075 17 O 5.126555 2.060539 5.851420 4.047019 1.427142 18 S 5.184976 3.009905 6.399079 5.052496 2.670197 19 O 5.364461 2.884838 6.452849 5.148806 3.066369 11 12 13 14 15 11 C 0.000000 12 H 2.669633 0.000000 13 H 4.639228 2.476187 0.000000 14 H 1.108147 2.431085 4.701923 0.000000 15 H 1.109576 2.986822 5.003590 1.773469 0.000000 16 H 3.893441 5.452878 5.886672 4.939368 4.149980 17 O 2.634685 4.958364 6.192413 3.614940 2.942462 18 S 1.822954 4.405698 6.153127 2.416705 2.401318 19 O 2.660633 4.746375 6.293924 2.877399 3.568202 16 17 18 19 16 H 0.000000 17 O 1.985177 0.000000 18 S 3.548721 1.687291 0.000000 19 O 4.102714 2.581413 1.463983 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 3.059460 0.528587 -0.272214 2 6 0 1.917936 1.319784 -0.159781 3 6 0 0.662713 0.741116 0.100235 4 6 0 0.559087 -0.652335 0.244255 5 6 0 1.718908 -1.443681 0.126870 6 6 0 2.958032 -0.860439 -0.129035 7 1 0 -0.743594 2.090543 -0.835870 8 1 0 4.025525 0.987663 -0.472929 9 1 0 1.999847 2.400189 -0.277046 10 6 0 -0.512399 1.679145 0.170937 11 6 0 -0.727555 -1.342355 0.543979 12 1 0 1.645897 -2.524707 0.234613 13 1 0 3.846219 -1.483664 -0.219604 14 1 0 -0.770526 -2.333034 0.049311 15 1 0 -0.801121 -1.537109 1.633849 16 1 0 -0.330753 2.516344 0.878460 17 8 0 -1.707819 1.098737 0.691354 18 16 0 -2.201728 -0.385723 0.059384 19 8 0 -2.224799 -0.319186 -1.402904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487236 0.7369566 0.6156266 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1233904823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000158 0.000020 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082653624E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010749 -0.000024353 0.000001431 2 6 -0.000023397 -0.000001788 0.000006064 3 6 0.000010921 0.000018190 -0.000005646 4 6 0.000012302 -0.000023001 0.000002019 5 6 -0.000025378 0.000006172 0.000004430 6 6 0.000012640 0.000022164 -0.000006064 7 1 -0.000000076 0.000002525 -0.000002777 8 1 -0.000002345 0.000003058 0.000000469 9 1 0.000003538 0.000000649 -0.000001486 10 6 0.000001946 -0.000003344 0.000003837 11 6 0.000003697 -0.000001950 -0.000002160 12 1 0.000003231 -0.000000539 -0.000001131 13 1 -0.000003160 -0.000002520 0.000000567 14 1 0.000001937 0.000001377 0.000001397 15 1 -0.000001298 -0.000000047 -0.000001099 16 1 -0.000002115 0.000001265 -0.000001054 17 8 -0.000000680 -0.000003913 -0.000001037 18 16 -0.000001892 0.000007889 0.000004196 19 8 -0.000000621 -0.000001835 -0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025378 RMS 0.000008486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016491 RMS 0.000003552 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 23 24 25 DE= -1.32D-07 DEPred=-1.19D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.03D-02 DXMaxT set to 6.11D-01 ITU= 0 0 1 1 1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00032 0.00377 0.01284 0.01472 0.01651 Eigenvalues --- 0.02043 0.02063 0.02104 0.02115 0.02124 Eigenvalues --- 0.02155 0.03973 0.05109 0.05330 0.06768 Eigenvalues --- 0.07250 0.09413 0.10072 0.11444 0.12617 Eigenvalues --- 0.13741 0.15469 0.16000 0.16003 0.16005 Eigenvalues --- 0.17484 0.19905 0.21999 0.22551 0.23558 Eigenvalues --- 0.24538 0.24909 0.29539 0.31708 0.33186 Eigenvalues --- 0.34332 0.34914 0.34929 0.35019 0.35068 Eigenvalues --- 0.36231 0.37048 0.37690 0.40677 0.41210 Eigenvalues --- 0.43023 0.45021 0.45832 0.46178 0.54940 Eigenvalues --- 0.73092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.14237380D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29306 -0.20787 -0.08413 -0.03121 0.03015 Iteration 1 RMS(Cart)= 0.00024536 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00001 0.00002 0.00001 0.00003 2.63328 R2 2.64574 -0.00002 -0.00002 -0.00003 -0.00005 2.64569 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65777 -0.00001 -0.00002 -0.00002 -0.00004 2.65773 R5 2.05949 0.00000 0.00000 0.00000 0.00001 2.05949 R6 2.65450 0.00001 0.00002 0.00001 0.00004 2.65454 R7 2.84451 0.00000 -0.00001 0.00000 -0.00001 2.84450 R8 2.66257 -0.00002 -0.00001 -0.00004 -0.00005 2.66252 R9 2.81652 0.00000 0.00001 -0.00001 0.00000 2.81652 R10 2.63282 0.00001 0.00002 0.00001 0.00003 2.63285 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05754 0.00000 0.00000 -0.00001 0.00000 2.05753 R13 2.10122 0.00000 0.00000 0.00001 0.00001 2.10123 R14 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R15 2.69691 0.00000 0.00001 0.00000 0.00000 2.69691 R16 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R17 2.09679 0.00000 0.00001 -0.00001 0.00000 2.09679 R18 3.44488 0.00000 -0.00001 0.00002 0.00001 3.44490 R19 3.18852 0.00000 0.00000 -0.00002 -0.00003 3.18849 R20 2.76653 0.00000 0.00002 -0.00001 0.00002 2.76654 A1 2.08946 0.00000 0.00000 0.00000 -0.00001 2.08945 A2 2.09738 0.00000 -0.00001 -0.00002 -0.00003 2.09735 A3 2.09635 0.00000 0.00001 0.00002 0.00004 2.09638 A4 2.10881 0.00000 0.00001 0.00000 0.00001 2.10882 A5 2.08591 0.00000 -0.00001 -0.00002 -0.00004 2.08587 A6 2.08847 0.00000 0.00001 0.00002 0.00003 2.08849 A7 2.08626 0.00000 0.00000 0.00000 -0.00001 2.08626 A8 2.03647 0.00000 0.00002 0.00000 0.00002 2.03649 A9 2.16009 0.00000 -0.00002 0.00000 -0.00001 2.16008 A10 2.08046 0.00000 0.00000 0.00000 -0.00001 2.08045 A11 2.14547 0.00000 0.00003 0.00001 0.00004 2.14550 A12 2.05708 0.00000 -0.00002 0.00000 -0.00003 2.05705 A13 2.10866 0.00000 0.00000 0.00001 0.00001 2.10867 A14 2.08769 0.00000 0.00001 0.00001 0.00002 2.08771 A15 2.08683 0.00000 -0.00002 -0.00002 -0.00004 2.08680 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09472 0.00000 0.00001 0.00002 0.00004 2.09475 A18 2.09575 0.00000 -0.00001 -0.00002 -0.00003 2.09572 A19 1.92875 0.00000 0.00002 -0.00001 0.00002 1.92877 A20 1.95179 0.00000 0.00000 0.00003 0.00003 1.95182 A21 2.00161 0.00000 -0.00003 -0.00001 -0.00003 2.00157 A22 1.90901 0.00000 -0.00001 -0.00002 -0.00003 1.90898 A23 1.88230 0.00000 0.00000 0.00003 0.00002 1.88233 A24 1.78357 0.00000 0.00001 -0.00002 -0.00001 1.78356 A25 1.93649 0.00000 -0.00002 -0.00002 -0.00004 1.93644 A26 1.91349 0.00000 -0.00001 0.00001 0.00000 1.91348 A27 1.98416 0.00000 0.00007 0.00001 0.00008 1.98424 A28 1.85353 0.00000 -0.00001 0.00000 -0.00001 1.85352 A29 1.89560 0.00000 -0.00003 0.00003 -0.00001 1.89559 A30 1.87507 0.00000 0.00000 -0.00002 -0.00003 1.87505 A31 2.05603 0.00000 -0.00003 0.00001 -0.00001 2.05602 A32 1.69653 0.00000 0.00006 0.00001 0.00008 1.69661 A33 1.87771 0.00000 -0.00004 0.00000 -0.00004 1.87767 A34 1.91637 0.00000 -0.00003 0.00003 -0.00001 1.91637 D1 0.00339 0.00000 0.00001 0.00000 0.00000 0.00340 D2 -3.13599 0.00000 -0.00001 0.00003 0.00003 -3.13596 D3 -3.14087 0.00000 0.00003 -0.00003 0.00000 -3.14087 D4 0.00294 0.00000 0.00001 0.00001 0.00003 0.00296 D5 -0.00183 0.00000 0.00000 -0.00002 -0.00001 -0.00184 D6 3.13765 0.00000 0.00000 -0.00002 -0.00002 3.13763 D7 -3.14075 0.00000 -0.00002 0.00001 -0.00001 -3.14076 D8 -0.00128 0.00000 -0.00002 0.00000 -0.00002 -0.00129 D9 -0.00332 0.00000 -0.00001 0.00002 0.00001 -0.00331 D10 -3.11718 0.00000 -0.00003 0.00004 0.00001 -3.11718 D11 3.13605 0.00000 0.00000 -0.00002 -0.00001 3.13604 D12 0.02219 0.00000 -0.00002 0.00000 -0.00002 0.02217 D13 0.00168 0.00000 0.00000 -0.00002 -0.00002 0.00166 D14 3.12244 0.00000 0.00000 0.00001 0.00001 3.12246 D15 3.11346 0.00000 0.00003 -0.00004 -0.00001 3.11345 D16 -0.04896 0.00000 0.00003 -0.00001 0.00002 -0.04894 D17 1.21517 0.00000 0.00033 0.00000 0.00033 1.21550 D18 -0.91594 0.00000 0.00032 0.00001 0.00033 -0.91560 D19 -2.93618 0.00000 0.00032 0.00003 0.00035 -2.93583 D20 -1.89739 0.00000 0.00030 0.00002 0.00032 -1.89707 D21 2.25468 0.00000 0.00030 0.00003 0.00033 2.25501 D22 0.23444 0.00000 0.00030 0.00005 0.00034 0.23478 D23 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D24 -3.13871 0.00000 0.00001 0.00002 0.00003 -3.13868 D25 -3.12198 0.00000 0.00001 -0.00003 -0.00002 -3.12200 D26 0.02266 0.00000 0.00001 0.00000 0.00000 0.02267 D27 2.54749 0.00000 -0.00037 -0.00002 -0.00039 2.54710 D28 -1.69389 0.00000 -0.00040 -0.00003 -0.00043 -1.69432 D29 0.40495 0.00000 -0.00036 -0.00005 -0.00041 0.40454 D30 -0.61467 0.00000 -0.00037 0.00000 -0.00037 -0.61503 D31 1.42714 0.00000 -0.00040 0.00000 -0.00040 1.42673 D32 -2.75721 0.00000 -0.00036 -0.00002 -0.00038 -2.75759 D33 0.00022 0.00000 -0.00001 0.00002 0.00001 0.00023 D34 -3.13925 0.00000 -0.00001 0.00003 0.00002 -3.13923 D35 3.13877 0.00000 -0.00001 -0.00001 -0.00001 3.13876 D36 -0.00070 0.00000 -0.00001 0.00000 -0.00001 -0.00071 D37 -0.84726 0.00000 -0.00023 -0.00004 -0.00027 -0.84753 D38 1.30959 0.00000 -0.00023 -0.00003 -0.00026 1.30933 D39 -2.96253 0.00000 -0.00023 -0.00005 -0.00028 -2.96282 D40 -0.79682 0.00000 0.00034 0.00006 0.00040 -0.79642 D41 1.18357 0.00000 0.00032 0.00009 0.00042 1.18398 D42 -2.96167 0.00000 0.00035 0.00006 0.00041 -2.96126 D43 -0.98128 0.00000 0.00033 0.00009 0.00042 -0.98086 D44 1.32356 0.00000 0.00038 0.00006 0.00043 1.32400 D45 -2.97923 0.00000 0.00036 0.00009 0.00045 -2.97879 D46 1.06459 0.00000 -0.00007 -0.00001 -0.00008 1.06451 D47 -0.88431 0.00000 -0.00005 -0.00002 -0.00007 -0.88438 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-2.565647D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.409 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1111 -DE/DX = 0.0 ! ! R15 R(10,17) 1.4271 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1081 -DE/DX = 0.0 ! ! R17 R(11,15) 1.1096 -DE/DX = 0.0 ! ! R18 R(11,18) 1.823 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1708 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1118 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.826 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5136 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6603 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5342 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6813 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.764 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2016 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9261 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.862 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8172 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6158 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5668 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9036 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0184 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0779 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5093 -DE/DX = 0.0 ! ! A20 A(3,10,16) 111.8292 -DE/DX = 0.0 ! ! A21 A(3,10,17) 114.6836 -DE/DX = 0.0 ! ! A22 A(7,10,16) 109.378 -DE/DX = 0.0 ! ! A23 A(7,10,17) 107.848 -DE/DX = 0.0 ! ! A24 A(16,10,17) 102.1912 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.9526 -DE/DX = 0.0 ! ! A26 A(4,11,15) 109.6347 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.6839 -DE/DX = 0.0 ! ! A28 A(14,11,15) 106.1992 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.6097 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.4337 -DE/DX = 0.0 ! ! A31 A(10,17,18) 117.8019 -DE/DX = 0.0 ! ! A32 A(11,18,17) 97.2041 -DE/DX = 0.0 ! ! A33 A(11,18,19) 107.5848 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8002 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1944 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6787 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9585 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1683 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1047 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7739 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9518 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1905 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.6014 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6825 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2715 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0963 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.9028 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3884 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8051 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6244 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -52.4795 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -168.2306 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.7125 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 129.1836 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 13.4325 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0092 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8346 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8761 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2985 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 145.9607 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -97.0526 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 23.2019 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -35.2177 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 81.769 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -157.9765 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0129 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8657 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8384 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0402 -DE/DX = 0.0 ! ! D37 D(3,10,17,18) -48.5444 -DE/DX = 0.0 ! ! D38 D(7,10,17,18) 75.0338 -DE/DX = 0.0 ! ! D39 D(16,10,17,18) -169.7407 -DE/DX = 0.0 ! ! D40 D(4,11,18,17) -45.6543 -DE/DX = 0.0 ! ! D41 D(4,11,18,19) 67.8135 -DE/DX = 0.0 ! ! D42 D(14,11,18,17) -169.6912 -DE/DX = 0.0 ! ! D43 D(14,11,18,19) -56.2234 -DE/DX = 0.0 ! ! D44 D(15,11,18,17) 75.8347 -DE/DX = 0.0 ! ! D45 D(15,11,18,19) -170.6975 -DE/DX = 0.0 ! ! D46 D(10,17,18,11) 60.9967 -DE/DX = 0.0 ! ! D47 D(10,17,18,19) -50.6673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924446 0.611409 -0.165396 2 6 0 1.775451 1.392687 -0.059929 3 6 0 0.537325 0.812719 0.269815 4 6 0 0.458498 -0.572140 0.491484 5 6 0 1.625632 -1.353599 0.380510 6 6 0 2.847726 -0.769050 0.055128 7 1 0 -0.916431 2.091291 -0.692886 8 1 0 3.877134 1.071432 -0.420509 9 1 0 1.837963 2.466148 -0.237436 10 6 0 -0.648656 1.737913 0.326810 11 6 0 -0.808192 -1.261550 0.867808 12 1 0 1.571733 -2.428080 0.548270 13 1 0 3.741744 -1.384712 -0.029606 14 1 0 -0.851758 -2.277981 0.428536 15 1 0 -0.845635 -1.398075 1.968316 16 1 0 -0.457762 2.614394 0.982422 17 8 0 -1.819046 1.171050 0.914677 18 16 0 -2.310269 -0.351651 0.378922 19 8 0 -2.378894 -0.364518 -1.083396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.434807 1.406431 0.000000 4 C 2.813038 2.428779 1.404701 0.000000 5 C 2.417890 2.785412 2.426850 1.408969 0.000000 6 C 1.400065 2.415806 2.808208 2.436717 1.393229 7 H 4.149775 2.852176 2.162162 3.222892 4.413789 8 H 1.088264 2.156455 3.420205 3.901299 3.404655 9 H 2.150743 1.089833 2.163976 3.415471 3.875230 10 C 3.778669 2.478920 1.505252 2.566954 3.838322 11 C 4.302101 3.818492 2.543738 1.490440 2.483834 12 H 3.402593 3.874230 3.413255 2.164954 1.088832 13 H 2.161229 3.403112 3.897006 3.422208 2.155712 14 H 4.791769 4.540333 3.392222 2.151889 2.644664 15 H 4.775381 4.332691 3.112088 2.136343 2.937731 16 H 4.094969 2.750692 2.178082 3.351799 4.521924 17 O 4.896987 3.730870 2.469156 2.899140 4.304067 18 S 5.350328 4.464125 3.078385 2.779813 4.061430 19 O 5.469971 4.625347 3.423653 3.251792 4.376932 6 7 8 9 10 6 C 0.000000 7 H 4.786434 0.000000 8 H 2.161778 4.908418 0.000000 9 H 3.401723 2.816849 2.477290 0.000000 10 C 4.310842 1.111918 4.635241 2.651787 0.000000 11 C 3.777399 3.699869 5.390255 4.703130 3.052034 12 H 2.150285 5.306236 4.301161 4.964038 4.725957 13 H 1.088801 5.849883 2.490739 4.300779 5.399392 14 H 4.012790 4.511353 5.856779 5.494076 4.022313 15 H 4.206765 4.388928 5.840334 5.196081 3.545104 16 H 4.820147 1.814021 4.810434 2.603917 1.111075 17 O 5.126555 2.060539 5.851420 4.047019 1.427142 18 S 5.184976 3.009905 6.399079 5.052496 2.670197 19 O 5.364461 2.884838 6.452849 5.148806 3.066369 11 12 13 14 15 11 C 0.000000 12 H 2.669633 0.000000 13 H 4.639228 2.476187 0.000000 14 H 1.108147 2.431085 4.701923 0.000000 15 H 1.109576 2.986822 5.003590 1.773469 0.000000 16 H 3.893441 5.452878 5.886672 4.939368 4.149980 17 O 2.634685 4.958364 6.192413 3.614940 2.942462 18 S 1.822954 4.405698 6.153127 2.416705 2.401318 19 O 2.660633 4.746375 6.293924 2.877399 3.568202 16 17 18 19 16 H 0.000000 17 O 1.985177 0.000000 18 S 3.548721 1.687291 0.000000 19 O 4.102714 2.581413 1.463983 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 3.059460 0.528587 -0.272214 2 6 0 1.917936 1.319784 -0.159781 3 6 0 0.662713 0.741116 0.100235 4 6 0 0.559087 -0.652335 0.244255 5 6 0 1.718908 -1.443681 0.126870 6 6 0 2.958032 -0.860439 -0.129035 7 1 0 -0.743594 2.090543 -0.835870 8 1 0 4.025525 0.987663 -0.472929 9 1 0 1.999847 2.400189 -0.277046 10 6 0 -0.512399 1.679145 0.170937 11 6 0 -0.727555 -1.342355 0.543979 12 1 0 1.645897 -2.524707 0.234613 13 1 0 3.846219 -1.483664 -0.219604 14 1 0 -0.770526 -2.333034 0.049311 15 1 0 -0.801121 -1.537109 1.633849 16 1 0 -0.330753 2.516344 0.878460 17 8 0 -1.707819 1.098737 0.691354 18 16 0 -2.201728 -0.385723 0.059384 19 8 0 -2.224799 -0.319186 -1.402904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487236 0.7369566 0.6156266 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896953 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119044 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852902 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850819 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852361 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019413 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606980 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847930 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807124 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805156 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844781 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572269 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784068 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691582 Mulliken charges: 1 1 C -0.158016 2 C -0.142128 3 C -0.092872 4 C 0.103047 5 C -0.201202 6 C -0.119044 7 H 0.147098 8 H 0.149181 9 H 0.147639 10 C -0.019413 11 C -0.606980 12 H 0.152070 13 H 0.145600 14 H 0.192876 15 H 0.194844 16 H 0.155219 17 O -0.572269 18 S 1.215932 19 O -0.691582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008834 2 C 0.005511 3 C -0.092872 4 C 0.103047 5 C -0.049132 6 C 0.026556 10 C 0.282903 11 C -0.219260 17 O -0.572269 18 S 1.215932 19 O -0.691582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4421 Y= -0.9231 Z= 2.6673 Tot= 3.1696 N-N= 3.431233904823D+02 E-N=-6.145774428155D+02 KE=-3.440785585378D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|MK2815|02-Nov-20 17|0||# opt freq rpm6 geom=connectivity||Title Card Required||0,1|C,2. 9244464428,0.6114086313,-0.1653956821|C,1.7754505492,1.3926866636,-0.0 599285795|C,0.5373247919,0.8127187691,0.2698148426|C,0.4584981473,-0.5 721404446,0.4914840523|C,1.6256315129,-1.3535994255,0.3805104199|C,2.8 47725612,-0.7690498315,0.0551282447|H,-0.9164307617,2.0912910353,-0.69 28864709|H,3.8771339876,1.0714319674,-0.4205093258|H,1.837962779,2.466 1478159,-0.2374358453|C,-0.6486563875,1.7379127658,0.3268101892|C,-0.8 081921215,-1.2615502501,0.8678083836|H,1.5717328873,-2.4280796589,0.54 82701824|H,3.7417435576,-1.384712389,-0.0296063751|H,-0.8517579404,-2. 2779809423,0.4285362474|H,-0.8456348383,-1.3980748388,1.9683159721|H,- 0.4577624689,2.6143938827,0.9824222773|O,-1.8190463477,1.1710496055,0. 9146774442|S,-2.3102691805,-0.3516513682,0.3789217997|O,-2.3788943011, -0.3645176277,-1.0833955471||Version=EM64W-G09RevD.01|State=1-A|HF=-0. 0780083|RMSD=9.674e-009|RMSF=8.486e-006|Dipole=0.6043663,-0.2985839,1. 0491297|PG=C01 [X(C8H8O2S1)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 9 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 21:00:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9244464428,0.6114086313,-0.1653956821 C,0,1.7754505492,1.3926866636,-0.0599285795 C,0,0.5373247919,0.8127187691,0.2698148426 C,0,0.4584981473,-0.5721404446,0.4914840523 C,0,1.6256315129,-1.3535994255,0.3805104199 C,0,2.847725612,-0.7690498315,0.0551282447 H,0,-0.9164307617,2.0912910353,-0.6928864709 H,0,3.8771339876,1.0714319674,-0.4205093258 H,0,1.837962779,2.4661478159,-0.2374358453 C,0,-0.6486563875,1.7379127658,0.3268101892 C,0,-0.8081921215,-1.2615502501,0.8678083836 H,0,1.5717328873,-2.4280796589,0.5482701824 H,0,3.7417435576,-1.384712389,-0.0296063751 H,0,-0.8517579404,-2.2779809423,0.4285362474 H,0,-0.8456348383,-1.3980748388,1.9683159721 H,0,-0.4577624689,2.6143938827,0.9824222773 O,0,-1.8190463477,1.1710496055,0.9146774442 S,0,-2.3102691805,-0.3516513682,0.3789217997 O,0,-2.3788943011,-0.3645176277,-1.0833955471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.409 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1111 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.4271 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1081 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.1096 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.823 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7172 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1708 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1118 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.826 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5136 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6603 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5342 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6813 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.764 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2016 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9261 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.862 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8172 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6158 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5668 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9036 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0184 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0779 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.5093 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 111.8292 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 114.6836 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 109.378 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 107.848 calculate D2E/DX2 analytically ! ! A24 A(16,10,17) 102.1912 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.9526 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 109.6347 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.6839 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 106.1992 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.6097 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.4337 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 117.8019 calculate D2E/DX2 analytically ! ! A32 A(11,18,17) 97.2041 calculate D2E/DX2 analytically ! ! A33 A(11,18,19) 107.5848 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.8002 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1944 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6787 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9585 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1683 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1047 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7739 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9518 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0732 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1905 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.6014 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6825 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2715 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0963 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.9028 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.3884 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8051 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 69.6244 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -52.4795 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -168.2306 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -108.7125 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 129.1836 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 13.4325 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0092 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8346 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.8761 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2985 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 145.9607 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -97.0526 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 23.2019 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -35.2177 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 81.769 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -157.9765 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0129 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8657 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8384 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0402 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,18) -48.5444 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,18) 75.0338 calculate D2E/DX2 analytically ! ! D39 D(16,10,17,18) -169.7407 calculate D2E/DX2 analytically ! ! D40 D(4,11,18,17) -45.6543 calculate D2E/DX2 analytically ! ! D41 D(4,11,18,19) 67.8135 calculate D2E/DX2 analytically ! ! D42 D(14,11,18,17) -169.6912 calculate D2E/DX2 analytically ! ! D43 D(14,11,18,19) -56.2234 calculate D2E/DX2 analytically ! ! D44 D(15,11,18,17) 75.8347 calculate D2E/DX2 analytically ! ! D45 D(15,11,18,19) -170.6975 calculate D2E/DX2 analytically ! ! D46 D(10,17,18,11) 60.9967 calculate D2E/DX2 analytically ! ! D47 D(10,17,18,19) -50.6673 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924446 0.611409 -0.165396 2 6 0 1.775451 1.392687 -0.059929 3 6 0 0.537325 0.812719 0.269815 4 6 0 0.458498 -0.572140 0.491484 5 6 0 1.625632 -1.353599 0.380510 6 6 0 2.847726 -0.769050 0.055128 7 1 0 -0.916431 2.091291 -0.692886 8 1 0 3.877134 1.071432 -0.420509 9 1 0 1.837963 2.466148 -0.237436 10 6 0 -0.648656 1.737913 0.326810 11 6 0 -0.808192 -1.261550 0.867808 12 1 0 1.571733 -2.428080 0.548270 13 1 0 3.741744 -1.384712 -0.029606 14 1 0 -0.851758 -2.277981 0.428536 15 1 0 -0.845635 -1.398075 1.968316 16 1 0 -0.457762 2.614394 0.982422 17 8 0 -1.819046 1.171050 0.914677 18 16 0 -2.310269 -0.351651 0.378922 19 8 0 -2.378894 -0.364518 -1.083396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.434807 1.406431 0.000000 4 C 2.813038 2.428779 1.404701 0.000000 5 C 2.417890 2.785412 2.426850 1.408969 0.000000 6 C 1.400065 2.415806 2.808208 2.436717 1.393229 7 H 4.149775 2.852176 2.162162 3.222892 4.413789 8 H 1.088264 2.156455 3.420205 3.901299 3.404655 9 H 2.150743 1.089833 2.163976 3.415471 3.875230 10 C 3.778669 2.478920 1.505252 2.566954 3.838322 11 C 4.302101 3.818492 2.543738 1.490440 2.483834 12 H 3.402593 3.874230 3.413255 2.164954 1.088832 13 H 2.161229 3.403112 3.897006 3.422208 2.155712 14 H 4.791769 4.540333 3.392222 2.151889 2.644664 15 H 4.775381 4.332691 3.112088 2.136343 2.937731 16 H 4.094969 2.750692 2.178082 3.351799 4.521924 17 O 4.896987 3.730870 2.469156 2.899140 4.304067 18 S 5.350328 4.464125 3.078385 2.779813 4.061430 19 O 5.469971 4.625347 3.423653 3.251792 4.376932 6 7 8 9 10 6 C 0.000000 7 H 4.786434 0.000000 8 H 2.161778 4.908418 0.000000 9 H 3.401723 2.816849 2.477290 0.000000 10 C 4.310842 1.111918 4.635241 2.651787 0.000000 11 C 3.777399 3.699869 5.390255 4.703130 3.052034 12 H 2.150285 5.306236 4.301161 4.964038 4.725957 13 H 1.088801 5.849883 2.490739 4.300779 5.399392 14 H 4.012790 4.511353 5.856779 5.494076 4.022313 15 H 4.206765 4.388928 5.840334 5.196081 3.545104 16 H 4.820147 1.814021 4.810434 2.603917 1.111075 17 O 5.126555 2.060539 5.851420 4.047019 1.427142 18 S 5.184976 3.009905 6.399079 5.052496 2.670197 19 O 5.364461 2.884838 6.452849 5.148806 3.066369 11 12 13 14 15 11 C 0.000000 12 H 2.669633 0.000000 13 H 4.639228 2.476187 0.000000 14 H 1.108147 2.431085 4.701923 0.000000 15 H 1.109576 2.986822 5.003590 1.773469 0.000000 16 H 3.893441 5.452878 5.886672 4.939368 4.149980 17 O 2.634685 4.958364 6.192413 3.614940 2.942462 18 S 1.822954 4.405698 6.153127 2.416705 2.401318 19 O 2.660633 4.746375 6.293924 2.877399 3.568202 16 17 18 19 16 H 0.000000 17 O 1.985177 0.000000 18 S 3.548721 1.687291 0.000000 19 O 4.102714 2.581413 1.463983 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 3.059460 0.528587 -0.272214 2 6 0 1.917936 1.319784 -0.159781 3 6 0 0.662713 0.741116 0.100235 4 6 0 0.559087 -0.652335 0.244255 5 6 0 1.718908 -1.443681 0.126870 6 6 0 2.958032 -0.860439 -0.129035 7 1 0 -0.743594 2.090543 -0.835870 8 1 0 4.025525 0.987663 -0.472929 9 1 0 1.999847 2.400189 -0.277046 10 6 0 -0.512399 1.679145 0.170937 11 6 0 -0.727555 -1.342355 0.543979 12 1 0 1.645897 -2.524707 0.234613 13 1 0 3.846219 -1.483664 -0.219604 14 1 0 -0.770526 -2.333034 0.049311 15 1 0 -0.801121 -1.537109 1.633849 16 1 0 -0.330753 2.516344 0.878460 17 8 0 -1.707819 1.098737 0.691354 18 16 0 -2.201728 -0.385723 0.059384 19 8 0 -2.224799 -0.319186 -1.402904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487236 0.7369566 0.6156266 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1233904823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\exoDAprod\A2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082653635E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896952 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119044 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852902 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852361 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019413 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606980 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847930 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807124 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805156 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844781 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572269 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784068 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691582 Mulliken charges: 1 1 C -0.158016 2 C -0.142128 3 C -0.092872 4 C 0.103048 5 C -0.201202 6 C -0.119044 7 H 0.147098 8 H 0.149182 9 H 0.147639 10 C -0.019413 11 C -0.606980 12 H 0.152070 13 H 0.145600 14 H 0.192876 15 H 0.194844 16 H 0.155219 17 O -0.572269 18 S 1.215932 19 O -0.691582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008834 2 C 0.005511 3 C -0.092872 4 C 0.103048 5 C -0.049132 6 C 0.026556 10 C 0.282903 11 C -0.219260 17 O -0.572269 18 S 1.215932 19 O -0.691582 APT charges: 1 1 C -0.241843 2 C -0.124377 3 C -0.109863 4 C 0.192371 5 C -0.242654 6 C -0.133484 7 H 0.113372 8 H 0.188372 9 H 0.170477 10 C 0.083893 11 C -0.813819 12 H 0.178500 13 H 0.180705 14 H 0.217864 15 H 0.200789 16 H 0.131714 17 O -0.781142 18 S 1.564292 19 O -0.775154 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053470 2 C 0.046099 3 C -0.109863 4 C 0.192371 5 C -0.064154 6 C 0.047221 10 C 0.328978 11 C -0.395165 17 O -0.781142 18 S 1.564292 19 O -0.775154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4421 Y= -0.9231 Z= 2.6673 Tot= 3.1696 N-N= 3.431233904823D+02 E-N=-6.145774427884D+02 KE=-3.440785585528D+01 Exact polarizability: 119.835 -0.596 102.526 -1.176 -0.677 50.096 Approx polarizability: 87.919 0.838 93.851 -2.996 -0.608 44.296 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 --- -1.2292 -0.5063 -0.1018 0.1735 1.0905 1.4698 Low frequencies --- 27.9258 97.2579 141.3280 Diagonal vibrational polarizability: 184.3413376 48.8966428 58.9345904 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 -- 27.9257 97.2579 141.3280 Red. masses -- 4.1163 5.3655 2.9701 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6975 9.0883 11.3903 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.14 0.06 0.00 0.14 0.02 -0.01 -0.09 2 6 0.04 0.01 0.03 0.09 0.03 0.24 0.02 -0.01 -0.09 3 6 0.02 -0.01 -0.09 0.05 0.04 0.08 0.03 0.01 0.02 4 6 0.03 -0.01 -0.09 0.01 0.03 -0.05 0.03 0.01 0.03 5 6 0.05 0.01 0.02 -0.04 -0.01 -0.22 0.04 0.02 0.12 6 6 0.07 0.03 0.13 -0.01 -0.02 -0.14 0.04 0.00 0.07 7 1 -0.09 -0.24 -0.26 0.20 0.10 -0.02 0.17 0.39 0.34 8 1 0.07 0.04 0.22 0.09 0.00 0.27 0.00 -0.02 -0.19 9 1 0.03 0.01 0.03 0.14 0.05 0.42 0.01 -0.02 -0.18 10 6 0.00 -0.04 -0.19 0.06 0.05 -0.01 0.08 0.05 0.22 11 6 0.02 -0.06 -0.21 0.01 0.07 0.06 0.01 -0.01 -0.11 12 1 0.06 0.01 0.02 -0.09 -0.02 -0.41 0.05 0.03 0.21 13 1 0.09 0.04 0.22 -0.05 -0.05 -0.28 0.05 0.01 0.15 14 1 0.01 0.05 -0.43 -0.02 0.02 0.16 0.03 0.06 -0.25 15 1 0.07 -0.31 -0.25 0.07 0.17 0.08 -0.04 -0.16 -0.14 16 1 0.01 0.11 -0.37 0.00 0.03 0.05 0.10 -0.19 0.50 17 8 0.08 -0.01 0.02 -0.03 0.10 -0.19 -0.02 0.01 -0.06 18 16 -0.03 0.00 0.08 -0.01 0.02 0.03 -0.01 0.02 -0.03 19 8 -0.25 0.06 0.08 -0.14 -0.29 0.03 -0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4706 254.8736 294.3805 Red. masses -- 3.1029 3.3803 7.3379 Frc consts -- 0.0929 0.1294 0.3747 IR Inten -- 5.3582 3.3130 19.6066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 -0.02 0.07 0.02 2 6 0.03 0.01 0.16 0.06 0.01 -0.01 -0.12 -0.07 -0.01 3 6 0.04 0.01 0.18 0.06 0.02 0.00 -0.06 -0.19 0.02 4 6 0.03 0.01 0.18 0.05 0.02 0.02 0.08 -0.19 0.01 5 6 0.04 0.02 0.16 0.03 0.01 0.00 0.16 -0.08 -0.05 6 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 0.11 0.06 0.00 7 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 0.29 0.16 0.05 8 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 -0.07 0.19 0.06 9 1 0.04 0.03 0.28 0.07 0.01 -0.02 -0.24 -0.06 -0.05 10 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 -0.07 0.02 11 6 0.00 -0.03 -0.04 0.02 0.12 0.16 0.04 -0.08 0.09 12 1 0.07 0.03 0.28 0.02 0.01 0.00 0.27 -0.09 -0.12 13 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 0.19 0.16 0.01 14 1 0.07 0.05 -0.22 0.05 -0.08 0.61 -0.06 -0.11 0.17 15 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 0.04 0.01 0.10 16 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 0.08 -0.23 0.21 17 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 -0.23 0.18 -0.32 18 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 0.03 -0.03 0.07 19 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 -0.03 0.28 0.09 7 8 9 A A A Frequencies -- 338.9691 393.0089 410.1330 Red. masses -- 5.8819 9.0032 2.4856 Frc consts -- 0.3982 0.8193 0.2463 IR Inten -- 20.3404 26.3092 12.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.01 0.20 -0.05 -0.11 0.03 0.00 0.03 2 6 0.11 0.02 -0.02 0.20 -0.03 0.02 0.00 -0.01 -0.15 3 6 0.01 0.21 -0.03 0.12 0.04 0.00 0.05 0.03 0.20 4 6 -0.03 0.22 -0.02 0.09 0.05 -0.13 0.03 0.03 0.18 5 6 -0.15 0.05 0.01 0.13 0.05 0.00 -0.02 0.00 -0.16 6 6 -0.09 -0.14 0.02 0.19 -0.04 0.02 0.02 0.00 0.06 7 1 -0.04 0.26 0.07 -0.09 -0.24 0.01 0.05 -0.26 -0.12 8 1 0.08 -0.26 0.02 0.18 -0.07 -0.24 0.03 -0.01 0.05 9 1 0.28 0.01 -0.05 0.25 -0.03 0.11 -0.06 -0.05 -0.54 10 6 -0.07 0.13 0.01 -0.09 -0.17 0.05 -0.01 -0.03 0.00 11 6 0.10 0.00 -0.05 -0.02 0.20 -0.10 0.00 0.00 0.00 12 1 -0.32 0.06 0.03 0.10 0.06 0.09 -0.09 -0.04 -0.55 13 1 -0.16 -0.24 0.04 0.17 -0.08 0.13 0.02 0.00 0.12 14 1 0.26 0.04 -0.18 -0.07 0.24 -0.19 0.06 0.08 -0.18 15 1 0.18 -0.19 -0.08 0.12 0.14 -0.10 -0.11 -0.19 -0.05 16 1 -0.20 0.02 0.18 -0.16 -0.14 0.03 -0.12 0.14 -0.17 17 8 -0.09 -0.02 -0.16 -0.25 -0.01 0.01 -0.02 0.00 0.00 18 16 0.07 -0.19 0.06 -0.31 0.01 0.07 -0.01 0.00 -0.01 19 8 0.02 0.16 0.08 0.22 -0.02 0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0483 454.8022 568.7245 Red. masses -- 6.2541 2.7004 6.2541 Frc consts -- 0.7038 0.3291 1.1918 IR Inten -- 21.7246 1.4297 1.5817 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 0.07 0.05 -0.02 0.19 -0.25 0.03 0.08 2 6 0.07 0.07 -0.06 -0.01 -0.04 -0.09 -0.04 0.29 -0.06 3 6 0.11 -0.05 -0.06 -0.04 0.00 -0.12 0.14 -0.01 0.03 4 6 -0.14 -0.02 0.12 0.06 0.02 0.13 0.18 0.00 -0.05 5 6 -0.08 0.10 0.03 0.06 0.01 0.08 -0.03 -0.31 0.07 6 6 -0.11 0.14 -0.08 0.02 -0.05 -0.19 -0.22 -0.02 0.00 7 1 0.28 0.24 0.08 -0.14 0.09 0.07 0.14 -0.18 -0.01 8 1 0.15 0.09 0.24 0.10 0.04 0.56 -0.14 -0.14 0.14 9 1 -0.05 0.07 -0.12 0.00 -0.06 -0.23 -0.06 0.26 -0.17 10 6 0.21 -0.03 -0.02 -0.06 -0.01 0.00 0.08 -0.16 0.02 11 6 -0.16 -0.11 0.05 0.03 0.03 0.00 0.10 0.21 -0.10 12 1 0.02 0.09 0.02 0.04 0.02 0.19 -0.05 -0.28 0.11 13 1 -0.17 0.06 -0.25 -0.04 -0.08 -0.57 -0.09 0.17 -0.13 14 1 -0.08 -0.04 -0.09 0.07 0.10 -0.16 0.06 0.21 -0.12 15 1 -0.19 -0.27 0.01 -0.06 -0.13 -0.04 0.16 0.22 -0.09 16 1 0.16 -0.22 0.25 0.02 -0.08 0.07 0.02 -0.15 0.03 17 8 0.22 -0.13 -0.17 -0.07 0.01 0.05 0.01 -0.06 -0.06 18 16 -0.16 -0.06 0.04 0.00 0.02 -0.01 -0.01 0.01 0.03 19 8 0.09 0.07 0.04 -0.01 -0.01 -0.02 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.9105 639.1829 663.1769 Red. masses -- 6.2153 3.4202 5.8222 Frc consts -- 1.3801 0.8233 1.5087 IR Inten -- 36.0390 26.2478 68.1955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 0.02 -0.01 0.00 0.08 -0.05 0.02 -0.05 2 6 -0.18 -0.07 0.07 -0.05 -0.05 -0.07 0.02 0.07 0.05 3 6 -0.17 0.06 0.02 0.00 0.02 0.22 0.01 -0.04 -0.19 4 6 0.14 0.03 0.09 -0.03 -0.03 -0.19 0.08 0.00 0.19 5 6 0.15 -0.04 -0.05 0.03 0.01 0.08 0.02 -0.10 -0.06 6 6 0.20 -0.12 0.01 0.02 -0.01 -0.08 -0.02 0.00 0.06 7 1 -0.03 0.48 0.05 0.19 -0.14 -0.10 0.03 0.23 0.06 8 1 -0.30 0.09 -0.10 -0.01 0.06 0.20 -0.04 -0.04 -0.13 9 1 -0.07 -0.08 0.04 -0.10 -0.07 -0.39 0.05 0.09 0.32 10 6 -0.03 0.24 -0.07 0.06 0.12 0.04 0.08 0.08 -0.03 11 6 0.08 0.08 -0.01 -0.03 0.00 -0.10 0.01 0.03 0.02 12 1 0.02 -0.05 -0.24 0.09 0.04 0.36 -0.01 -0.12 -0.34 13 1 0.28 0.02 -0.01 0.00 -0.01 -0.22 0.05 0.09 0.12 14 1 0.12 0.12 -0.07 -0.06 -0.15 0.23 0.17 0.10 -0.20 15 1 0.05 0.07 -0.02 0.11 0.34 0.00 -0.13 -0.21 -0.04 16 1 -0.13 0.07 0.18 0.00 0.32 -0.19 0.46 0.01 -0.02 17 8 0.21 -0.17 -0.10 0.07 0.14 0.04 0.03 0.32 0.17 18 16 -0.13 0.02 0.02 -0.05 -0.10 -0.01 -0.09 -0.18 -0.05 19 8 0.05 0.02 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.05 16 17 18 A A A Frequencies -- 746.9582 792.7652 828.0895 Red. masses -- 4.9293 1.2672 4.6027 Frc consts -- 1.6204 0.4692 1.8596 IR Inten -- 22.7521 47.8359 13.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 2 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 3 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 4 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 5 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 6 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 7 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 8 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 9 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 10 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 11 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 12 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 13 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 14 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 15 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 16 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 17 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 18 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 19 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8547 873.4876 897.5012 Red. masses -- 1.9676 2.7175 1.4066 Frc consts -- 0.8472 1.2216 0.6676 IR Inten -- 41.3015 16.6036 10.1591 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 -0.03 2 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 -0.02 -0.01 -0.09 3 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 4 6 0.00 0.02 -0.09 0.02 0.09 0.05 -0.01 -0.01 -0.05 5 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 0.02 -0.01 0.09 6 6 -0.06 0.04 0.02 -0.10 0.03 0.01 0.02 0.01 0.06 7 1 0.04 0.00 0.00 0.12 -0.08 -0.01 0.04 -0.19 -0.05 8 1 -0.03 0.03 -0.31 0.03 0.08 0.26 0.03 0.02 0.18 9 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 0.09 0.05 0.53 10 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 0.06 11 6 0.10 0.10 0.15 0.22 -0.03 -0.11 -0.02 0.02 0.05 12 1 0.00 0.02 0.20 -0.19 0.07 -0.25 -0.06 -0.06 -0.51 13 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 -0.05 -0.02 -0.43 14 1 0.02 0.33 -0.40 0.43 -0.16 0.22 -0.12 0.10 -0.11 15 1 0.38 -0.47 0.03 0.22 0.38 -0.02 0.12 -0.18 0.02 16 1 0.05 -0.04 0.01 0.16 -0.12 0.01 -0.11 0.19 -0.12 17 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 -0.02 18 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 19 8 -0.02 0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8487 971.1596 984.4303 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2860 8.7261 0.4695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 -0.15 2 6 0.02 0.02 0.05 0.00 0.00 -0.10 0.01 0.00 0.11 3 6 0.02 0.01 0.08 0.02 0.01 0.12 -0.01 0.00 -0.06 4 6 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.02 0.01 0.10 -0.01 -0.01 -0.09 -0.01 -0.01 -0.07 6 6 0.00 -0.01 -0.04 0.02 0.00 0.10 0.02 0.01 0.13 7 1 -0.05 0.35 0.08 -0.01 0.38 0.08 -0.01 -0.14 -0.03 8 1 0.09 0.03 0.50 0.02 -0.02 0.01 0.09 0.06 0.58 9 1 -0.03 -0.01 -0.29 0.08 0.05 0.43 -0.08 -0.05 -0.43 10 6 -0.04 -0.03 -0.11 -0.05 -0.04 -0.13 0.02 0.01 0.05 11 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.04 -0.47 0.06 0.04 0.41 0.04 0.02 0.25 13 1 0.04 0.01 0.19 -0.08 -0.05 -0.47 -0.09 -0.04 -0.52 14 1 -0.15 0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 15 1 0.17 -0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 -0.01 16 1 0.12 -0.29 0.22 0.10 -0.33 0.25 -0.03 0.12 -0.09 17 8 0.00 0.01 0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1057.9778 1070.2176 1092.8483 Red. masses -- 2.3401 5.3159 1.7061 Frc consts -- 1.5433 3.5874 1.2005 IR Inten -- 94.4176 125.0998 40.1367 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 -0.05 0.00 2 6 -0.07 0.01 0.01 0.17 0.00 -0.03 -0.05 -0.02 0.01 3 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 0.04 0.05 0.00 4 6 0.06 -0.07 0.09 -0.11 0.17 0.03 0.02 -0.04 -0.07 5 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 -0.04 0.00 0.03 6 6 0.02 0.07 0.00 -0.05 -0.18 0.02 0.01 0.05 -0.01 7 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 0.02 0.01 0.00 8 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 9 1 0.15 -0.01 0.01 -0.40 0.05 0.06 0.13 -0.04 -0.03 10 6 0.02 0.00 0.00 0.06 0.08 -0.02 0.01 -0.01 -0.01 11 6 0.00 -0.01 -0.06 -0.06 0.00 -0.04 0.01 0.01 0.03 12 1 0.13 0.04 0.10 -0.38 0.00 0.10 0.16 -0.03 -0.10 13 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 -0.05 -0.03 0.00 14 1 -0.58 -0.05 0.08 0.16 -0.09 0.13 0.59 -0.01 -0.02 15 1 0.66 0.12 0.05 0.15 0.10 0.02 -0.71 -0.06 -0.04 16 1 -0.06 0.01 0.01 0.08 0.04 -0.03 -0.07 -0.04 0.05 17 8 -0.01 0.00 0.00 -0.05 -0.05 0.02 0.00 0.00 0.00 18 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 19 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5329 1151.5008 1155.4011 Red. masses -- 5.7759 1.2208 1.3540 Frc consts -- 4.2272 0.9537 1.0649 IR Inten -- 37.1525 4.8589 4.1010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.02 0.01 0.00 0.00 0.08 0.05 -0.02 2 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 0.03 0.01 0.01 4 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 0.02 0.00 -0.01 5 6 -0.02 0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 0.01 6 6 -0.02 0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 -0.01 7 1 -0.26 0.10 0.00 0.59 0.07 -0.14 -0.19 -0.01 0.04 8 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 -0.02 9 1 0.07 -0.01 0.03 -0.28 0.07 0.01 -0.39 0.09 0.06 10 6 0.33 0.26 -0.15 0.00 0.04 -0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 -0.01 0.01 12 1 0.24 0.07 -0.05 0.03 0.03 -0.02 -0.48 -0.02 0.08 13 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 -0.17 -0.40 0.06 14 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 -0.02 0.00 -0.01 15 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 -0.09 0.01 0.00 16 1 0.61 0.10 -0.18 -0.58 0.00 0.17 0.16 0.01 -0.04 17 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 -0.01 -0.01 -0.01 18 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5045 1204.4270 1234.9944 Red. masses -- 1.3675 1.1580 1.1516 Frc consts -- 1.0889 0.9898 1.0349 IR Inten -- 22.1989 39.4077 44.0420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.05 0.01 -0.01 3 6 0.02 0.06 -0.03 0.02 -0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 0.01 0.01 5 6 -0.02 -0.06 0.01 -0.01 -0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 7 1 0.42 0.00 -0.11 0.02 -0.01 -0.01 0.04 0.08 0.03 8 1 -0.24 0.48 -0.01 -0.07 0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 -0.05 -0.05 0.01 0.01 0.28 -0.01 -0.04 10 6 0.07 -0.01 -0.04 -0.01 0.01 0.00 -0.02 -0.01 0.01 11 6 -0.03 -0.02 0.00 -0.07 0.07 -0.04 -0.04 -0.04 0.02 12 1 -0.27 -0.03 0.05 0.27 -0.04 -0.02 0.35 -0.05 -0.05 13 1 0.26 0.38 -0.08 -0.06 -0.12 0.02 -0.14 -0.21 0.04 14 1 -0.10 -0.04 0.06 0.45 -0.22 0.46 0.27 0.16 -0.39 15 1 0.02 -0.05 0.00 0.40 -0.48 -0.08 0.24 0.42 0.12 16 1 -0.29 -0.07 0.13 -0.03 -0.01 0.02 -0.01 0.05 -0.07 17 8 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6956 1245.3268 1275.8441 Red. masses -- 1.1656 1.2201 1.4347 Frc consts -- 1.0606 1.1148 1.3760 IR Inten -- 19.1868 4.0665 45.5170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 -0.01 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 0.01 -0.07 0.04 0.00 4 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 0.06 -0.01 -0.01 5 6 -0.05 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.03 0.00 6 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.04 -0.01 7 1 -0.14 0.48 0.25 0.18 0.47 0.18 0.48 0.03 -0.10 8 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 9 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 0.20 0.01 -0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.02 0.02 12 1 -0.14 0.01 0.02 0.02 0.00 0.00 -0.32 0.00 0.05 13 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 -0.02 -0.06 0.01 14 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 0.35 0.03 -0.12 15 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 0.24 0.11 0.05 16 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 0.01 -0.14 17 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1202 1304.2957 1347.7976 Red. masses -- 2.0806 1.3123 4.2179 Frc consts -- 2.0151 1.3153 4.5144 IR Inten -- 33.1178 16.4578 1.8352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 2 6 0.03 0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 4 6 -0.06 -0.13 0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 5 6 -0.01 0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 7 1 0.05 -0.01 -0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 8 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 9 1 0.65 -0.02 -0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 10 6 -0.14 0.07 0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 11 6 0.09 0.07 -0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 12 1 -0.60 0.10 0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 13 1 0.06 0.10 -0.02 0.17 0.21 -0.05 -0.32 -0.17 0.07 14 1 0.09 -0.01 0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 15 1 -0.01 -0.10 -0.05 -0.12 -0.02 -0.02 0.07 0.00 0.04 16 1 0.09 0.04 -0.02 0.52 0.05 -0.20 0.13 0.07 -0.09 17 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8295 1535.2692 1645.1389 Red. masses -- 4.6889 4.9087 10.4012 Frc consts -- 6.0335 6.8168 16.5858 IR Inten -- 18.5292 35.4758 0.9114 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 -0.01 0.04 0.22 -0.03 -0.26 0.40 0.01 2 6 0.06 0.17 -0.03 -0.20 -0.04 0.04 0.34 -0.19 -0.04 3 6 -0.26 -0.05 0.05 0.17 -0.19 -0.01 -0.11 0.32 -0.01 4 6 0.24 -0.11 -0.03 0.23 0.16 -0.05 0.17 -0.44 0.01 5 6 -0.01 0.18 -0.02 -0.20 0.08 0.03 -0.26 0.13 0.03 6 6 -0.20 -0.12 0.04 0.00 -0.23 0.02 0.08 -0.19 0.00 7 1 -0.06 -0.04 -0.01 -0.08 0.06 0.04 0.08 -0.05 -0.06 8 1 -0.17 0.52 -0.02 0.18 -0.15 -0.02 0.02 -0.14 0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 -0.07 -0.18 -0.07 0.03 10 6 0.07 -0.01 -0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 0.01 -0.07 -0.05 0.02 0.00 0.03 0.00 12 1 0.05 0.14 -0.02 0.49 0.01 -0.08 0.02 0.04 -0.01 13 1 0.22 0.47 -0.08 0.21 0.14 -0.05 0.07 -0.06 -0.01 14 1 0.12 0.00 0.00 -0.09 -0.02 0.03 0.20 0.00 -0.04 15 1 0.03 -0.04 0.00 -0.07 -0.03 -0.01 0.07 -0.01 0.00 16 1 -0.07 -0.02 0.05 -0.11 0.05 -0.02 0.12 -0.04 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 43 44 45 A A A Frequencies -- 1647.6822 2648.0046 2663.5361 Red. masses -- 10.6661 1.0840 1.0861 Frc consts -- 17.0609 4.4784 4.5398 IR Inten -- 16.7859 51.2272 102.2751 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 -0.01 -0.02 0.17 -0.34 0.73 0.00 0.00 0.01 8 1 0.07 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 11 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 12 1 -0.16 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 0.27 15 1 0.06 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 16 1 0.15 -0.03 -0.01 0.09 0.45 0.33 0.00 0.00 0.00 17 8 -0.01 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 46 47 48 A A A Frequencies -- 2711.6313 2732.1149 2747.7593 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6039 102.8356 26.0070 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 -0.12 0.20 -0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 9 1 0.00 -0.05 0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 14 1 0.00 0.03 0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 15 1 0.00 0.00 -0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 16 1 0.15 0.62 0.51 0.01 0.03 0.02 0.00 0.02 0.02 17 8 -0.01 -0.01 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 -- 2752.4894 2757.7606 2767.2893 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.3590 206.0450 130.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 2 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 9 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.43 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 13 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 14 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 15 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 16 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 -- 839.913132448.911152931.55189 X 0.99998 -0.00115 -0.00654 Y 0.00098 0.99966 -0.02609 Z 0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14872 0.73696 0.61563 Zero-point vibrational energy 355783.0 (Joules/Mol) 85.03418 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.18 139.93 203.34 324.40 366.71 (Kelvin) 423.55 487.70 565.45 590.09 628.81 654.36 818.27 883.28 919.64 954.16 1074.70 1140.61 1191.43 1229.94 1256.75 1291.30 1357.99 1397.28 1416.37 1522.19 1539.80 1572.36 1603.56 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.75 1835.65 1844.68 1876.59 1939.18 2126.26 2208.91 2366.99 2370.64 3809.88 3832.23 3901.43 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099707 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.893 Vibration 1 0.593 1.984 5.972 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137383D-45 -45.862067 -105.601311 Total V=0 0.294001D+17 16.468349 37.919775 Vib (Bot) 0.182566D-59 -59.738580 -137.553163 Vib (Bot) 1 0.741496D+01 0.870109 2.003500 Vib (Bot) 2 0.211124D+01 0.324538 0.747277 Vib (Bot) 3 0.143823D+01 0.157829 0.363415 Vib (Bot) 4 0.875260D+00 -0.057863 -0.133234 Vib (Bot) 5 0.763977D+00 -0.116920 -0.269218 Vib (Bot) 6 0.648052D+00 -0.188390 -0.433784 Vib (Bot) 7 0.548150D+00 -0.261101 -0.601206 Vib (Bot) 8 0.455826D+00 -0.341201 -0.785644 Vib (Bot) 9 0.431335D+00 -0.365186 -0.840871 Vib (Bot) 10 0.396470D+00 -0.401790 -0.925155 Vib (Bot) 11 0.375586D+00 -0.425291 -0.979268 Vib (Bot) 12 0.270956D+00 -0.567101 -1.305799 Vib (Bot) 13 0.239741D+00 -0.620257 -1.428195 Vib (V=0) 0.390693D+03 2.591836 5.967923 Vib (V=0) 1 0.793180D+01 0.899372 2.070880 Vib (V=0) 2 0.266964D+01 0.426453 0.981944 Vib (V=0) 3 0.202267D+01 0.305924 0.704417 Vib (V=0) 4 0.150801D+01 0.178404 0.410790 Vib (V=0) 5 0.141305D+01 0.150158 0.345750 Vib (V=0) 6 0.131852D+01 0.120086 0.276508 Vib (V=0) 7 0.124194D+01 0.094099 0.216671 Vib (V=0) 8 0.117659D+01 0.070626 0.162622 Vib (V=0) 9 0.116034D+01 0.064585 0.148714 Vib (V=0) 10 0.113811D+01 0.056185 0.129372 Vib (V=0) 11 0.112535D+01 0.051288 0.118096 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105451D+01 0.023049 0.053072 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879020D+06 5.943999 13.686563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010760 -0.000024370 0.000001433 2 6 -0.000023415 -0.000001787 0.000006067 3 6 0.000010930 0.000018206 -0.000005650 4 6 0.000012311 -0.000023018 0.000002019 5 6 -0.000025398 0.000006172 0.000004434 6 6 0.000012649 0.000022181 -0.000006068 7 1 -0.000000076 0.000002525 -0.000002777 8 1 -0.000002345 0.000003058 0.000000470 9 1 0.000003538 0.000000649 -0.000001486 10 6 0.000001946 -0.000003344 0.000003838 11 6 0.000003696 -0.000001950 -0.000002159 12 1 0.000003231 -0.000000538 -0.000001132 13 1 -0.000003159 -0.000002521 0.000000568 14 1 0.000001937 0.000001376 0.000001398 15 1 -0.000001297 -0.000000047 -0.000001099 16 1 -0.000002115 0.000001265 -0.000001054 17 8 -0.000000681 -0.000003915 -0.000001037 18 16 -0.000001890 0.000007894 0.000004194 19 8 -0.000000622 -0.000001836 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025398 RMS 0.000008492 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016503 RMS 0.000003554 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16695 0.19257 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37865 0.40882 Eigenvalues --- 0.48204 0.49713 0.52462 0.53117 0.54003 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 79.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023897 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00001 0.00000 0.00008 0.00008 2.63332 R2 2.64574 -0.00002 0.00000 -0.00009 -0.00009 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65777 -0.00001 0.00000 -0.00008 -0.00008 2.65769 R5 2.05949 0.00000 0.00000 0.00001 0.00001 2.05949 R6 2.65450 0.00001 0.00000 0.00008 0.00008 2.65458 R7 2.84451 0.00000 0.00000 -0.00001 -0.00001 2.84451 R8 2.66257 -0.00002 0.00000 -0.00008 -0.00008 2.66248 R9 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R10 2.63282 0.00001 0.00000 0.00008 0.00008 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10122 0.00000 0.00000 0.00002 0.00002 2.10124 R14 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R15 2.69691 0.00000 0.00000 0.00000 0.00000 2.69690 R16 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R17 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R18 3.44488 0.00000 0.00000 0.00002 0.00002 3.44490 R19 3.18852 0.00000 0.00000 -0.00004 -0.00004 3.18848 R20 2.76653 0.00000 0.00000 0.00001 0.00001 2.76654 A1 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A2 2.09738 0.00000 0.00000 -0.00006 -0.00006 2.09731 A3 2.09635 0.00000 0.00000 0.00007 0.00007 2.09642 A4 2.10881 0.00000 0.00000 0.00002 0.00002 2.10883 A5 2.08591 0.00000 0.00000 -0.00007 -0.00007 2.08584 A6 2.08847 0.00000 0.00000 0.00005 0.00005 2.08852 A7 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08626 A8 2.03647 0.00000 0.00000 0.00003 0.00003 2.03651 A9 2.16009 0.00000 0.00000 -0.00003 -0.00003 2.16006 A10 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A11 2.14547 0.00000 0.00000 0.00002 0.00002 2.14548 A12 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05707 A13 2.10866 0.00000 0.00000 0.00002 0.00002 2.10868 A14 2.08769 0.00000 0.00000 0.00005 0.00005 2.08774 A15 2.08683 0.00000 0.00000 -0.00007 -0.00007 2.08676 A16 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A17 2.09472 0.00000 0.00000 0.00007 0.00007 2.09479 A18 2.09575 0.00000 0.00000 -0.00007 -0.00007 2.09569 A19 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A20 1.95179 0.00000 0.00000 0.00004 0.00004 1.95183 A21 2.00161 0.00000 0.00000 -0.00003 -0.00003 2.00157 A22 1.90901 0.00000 0.00000 -0.00004 -0.00004 1.90897 A23 1.88230 0.00000 0.00000 0.00003 0.00003 1.88234 A24 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78357 A25 1.93649 0.00000 0.00000 -0.00004 -0.00004 1.93645 A26 1.91349 0.00000 0.00000 0.00000 0.00000 1.91348 A27 1.98416 0.00000 0.00000 0.00009 0.00009 1.98425 A28 1.85353 0.00000 0.00000 -0.00001 -0.00001 1.85352 A29 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A30 1.87507 0.00000 0.00000 -0.00004 -0.00004 1.87503 A31 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 A32 1.69653 0.00000 0.00000 0.00006 0.00006 1.69659 A33 1.87771 0.00000 0.00000 -0.00003 -0.00003 1.87767 A34 1.91637 0.00000 0.00000 0.00001 0.00001 1.91639 D1 0.00339 0.00000 0.00000 0.00001 0.00001 0.00340 D2 -3.13599 0.00000 0.00000 0.00003 0.00003 -3.13596 D3 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D4 0.00294 0.00000 0.00000 0.00003 0.00003 0.00297 D5 -0.00183 0.00000 0.00000 -0.00003 -0.00003 -0.00185 D6 3.13765 0.00000 0.00000 -0.00003 -0.00003 3.13762 D7 -3.14075 0.00000 0.00000 -0.00003 -0.00003 -3.14078 D8 -0.00128 0.00000 0.00000 -0.00003 -0.00003 -0.00131 D9 -0.00332 0.00000 0.00000 0.00003 0.00003 -0.00330 D10 -3.11718 0.00000 0.00000 0.00005 0.00005 -3.11714 D11 3.13605 0.00000 0.00000 0.00001 0.00001 3.13606 D12 0.02219 0.00000 0.00000 0.00003 0.00003 0.02222 D13 0.00168 0.00000 0.00000 -0.00004 -0.00004 0.00164 D14 3.12244 0.00000 0.00000 -0.00004 -0.00004 3.12240 D15 3.11346 0.00000 0.00000 -0.00006 -0.00006 3.11340 D16 -0.04896 0.00000 0.00000 -0.00006 -0.00006 -0.04902 D17 1.21517 0.00000 0.00000 0.00035 0.00035 1.21553 D18 -0.91594 0.00000 0.00000 0.00037 0.00037 -0.91557 D19 -2.93618 0.00000 0.00000 0.00037 0.00037 -2.93581 D20 -1.89739 0.00000 0.00000 0.00037 0.00037 -1.89702 D21 2.25468 0.00000 0.00000 0.00039 0.00039 2.25507 D22 0.23444 0.00000 0.00000 0.00039 0.00039 0.23483 D23 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D24 -3.13871 0.00000 0.00000 0.00003 0.00003 -3.13867 D25 -3.12198 0.00000 0.00000 0.00002 0.00002 -3.12195 D26 0.02266 0.00000 0.00000 0.00003 0.00003 0.02270 D27 2.54749 0.00000 0.00000 -0.00030 -0.00030 2.54719 D28 -1.69389 0.00000 0.00000 -0.00034 -0.00034 -1.69423 D29 0.40495 0.00000 0.00000 -0.00033 -0.00033 0.40462 D30 -0.61467 0.00000 0.00000 -0.00030 -0.00030 -0.61497 D31 1.42714 0.00000 0.00000 -0.00034 -0.00034 1.42680 D32 -2.75721 0.00000 0.00000 -0.00033 -0.00033 -2.75754 D33 0.00022 0.00000 0.00000 0.00001 0.00001 0.00024 D34 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D35 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D36 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D37 -0.84726 0.00000 0.00000 -0.00031 -0.00031 -0.84757 D38 1.30959 0.00000 0.00000 -0.00030 -0.00030 1.30928 D39 -2.96253 0.00000 0.00000 -0.00034 -0.00034 -2.96287 D40 -0.79682 0.00000 0.00000 0.00035 0.00035 -0.79647 D41 1.18357 0.00000 0.00000 0.00038 0.00038 1.18395 D42 -2.96167 0.00000 0.00000 0.00034 0.00034 -2.96132 D43 -0.98128 0.00000 0.00000 0.00037 0.00037 -0.98091 D44 1.32356 0.00000 0.00000 0.00038 0.00038 1.32394 D45 -2.97923 0.00000 0.00000 0.00041 0.00041 -2.97883 D46 1.06459 0.00000 0.00000 -0.00005 -0.00005 1.06454 D47 -0.88431 0.00000 0.00000 -0.00004 -0.00004 -0.88435 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-5.531510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.409 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1111 -DE/DX = 0.0 ! ! R15 R(10,17) 1.4271 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1081 -DE/DX = 0.0 ! ! R17 R(11,15) 1.1096 -DE/DX = 0.0 ! ! R18 R(11,18) 1.823 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1708 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1118 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.826 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5136 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6603 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5342 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6813 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.764 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2016 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9261 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.862 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8172 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6158 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5668 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9036 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0184 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0779 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5093 -DE/DX = 0.0 ! ! A20 A(3,10,16) 111.8292 -DE/DX = 0.0 ! ! A21 A(3,10,17) 114.6836 -DE/DX = 0.0 ! ! A22 A(7,10,16) 109.378 -DE/DX = 0.0 ! ! A23 A(7,10,17) 107.848 -DE/DX = 0.0 ! ! A24 A(16,10,17) 102.1912 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.9526 -DE/DX = 0.0 ! ! A26 A(4,11,15) 109.6347 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.6839 -DE/DX = 0.0 ! ! A28 A(14,11,15) 106.1992 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.6097 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.4337 -DE/DX = 0.0 ! ! A31 A(10,17,18) 117.8019 -DE/DX = 0.0 ! ! A32 A(11,18,17) 97.2041 -DE/DX = 0.0 ! ! A33 A(11,18,19) 107.5848 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8002 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1944 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6787 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9585 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1683 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1047 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7739 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9518 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1905 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.6014 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6825 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2715 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0963 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.9028 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3884 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8051 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6244 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -52.4795 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -168.2306 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.7125 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 129.1836 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 13.4325 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0092 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8346 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8761 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2985 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 145.9607 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -97.0526 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 23.2019 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -35.2177 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 81.769 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -157.9765 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0129 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8657 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8384 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0402 -DE/DX = 0.0 ! ! D37 D(3,10,17,18) -48.5444 -DE/DX = 0.0 ! ! D38 D(7,10,17,18) 75.0338 -DE/DX = 0.0 ! ! D39 D(16,10,17,18) -169.7407 -DE/DX = 0.0 ! ! D40 D(4,11,18,17) -45.6543 -DE/DX = 0.0 ! ! D41 D(4,11,18,19) 67.8135 -DE/DX = 0.0 ! ! D42 D(14,11,18,17) -169.6912 -DE/DX = 0.0 ! ! D43 D(14,11,18,19) -56.2234 -DE/DX = 0.0 ! ! D44 D(15,11,18,17) 75.8347 -DE/DX = 0.0 ! ! D45 D(15,11,18,19) -170.6975 -DE/DX = 0.0 ! ! D46 D(10,17,18,11) 60.9967 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 21:00:46 2017.