Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5336. 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 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.89743 -0.97476 -0.24873 C 1.62439 -1.53344 -0.12741 C 0.50467 -0.70887 0.07684 C 0.67867 0.68755 0.13695 C 1.95956 1.24072 0.01138 C 3.06801 0.4123 -0.17306 H -0.99448 -2.29432 -0.16211 H 3.76119 -1.62061 -0.40141 H 1.50108 -2.61336 -0.18336 C -0.94255 -1.25371 0.20858 C -0.52728 1.57094 0.28561 H 2.09188 2.32125 0.05562 H 4.06273 0.8448 -0.26339 H -0.33479 2.627 0.00807 S -1.82378 1.00855 -0.8292 O -2.48695 1.88082 0.14318 O -2.04903 -0.65285 -0.40351 H -1.17471 -1.32778 1.29452 H -0.95435 1.53885 1.30645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3996 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.552 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1059 estimate D2E/DX2 ! ! R14 R(10,17) 1.4 estimate D2E/DX2 ! ! R15 R(10,18) 1.1129 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,15) 1.8 estimate D2E/DX2 ! ! R18 R(11,19) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.465 estimate D2E/DX2 ! ! R20 R(15,17) 1.7298 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8804 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9047 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2992 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7431 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9558 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3034 estimate D2E/DX2 ! ! A8 A(2,3,10) 123.317 estimate D2E/DX2 ! ! A9 A(4,3,10) 117.3627 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0408 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2129 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.708 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2319 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9361 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8319 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8998 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0469 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0524 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.2233 estimate D2E/DX2 ! ! A20 A(3,10,17) 123.3127 estimate D2E/DX2 ! ! A21 A(3,10,18) 107.5005 estimate D2E/DX2 ! ! A22 A(7,10,17) 102.7199 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7524 estimate D2E/DX2 ! ! A24 A(17,10,18) 106.8757 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3261 estimate D2E/DX2 ! ! A26 A(4,11,15) 109.4624 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.5748 estimate D2E/DX2 ! ! A28 A(14,11,15) 105.5217 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.9906 estimate D2E/DX2 ! ! A30 A(15,11,19) 106.5103 estimate D2E/DX2 ! ! A31 A(11,15,16) 74.2727 estimate D2E/DX2 ! ! A32 A(11,15,17) 103.9732 estimate D2E/DX2 ! ! A33 A(16,15,17) 110.4616 estimate D2E/DX2 ! ! A34 A(10,17,15) 114.6386 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.25 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7509 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6641 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1631 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6234 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7143 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4625 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.1997 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9756 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.4379 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5246 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.0622 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8365 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9293 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.3897 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -1.6239 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -16.1411 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -137.6676 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 97.4808 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 162.3491 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 40.8225 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -84.029 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0273 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8462 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7592 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1143 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.8994 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -44.4178 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 73.8332 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.8511 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 133.3327 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -108.4163 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7607 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.577 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.113 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5493 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -21.1442 estimate D2E/DX2 ! ! D38 D(7,10,17,15) -146.062 estimate D2E/DX2 ! ! D39 D(18,10,17,15) 103.9835 estimate D2E/DX2 ! ! D40 D(4,11,15,16) 163.3516 estimate D2E/DX2 ! ! D41 D(4,11,15,17) 55.6428 estimate D2E/DX2 ! ! D42 D(14,11,15,16) -74.3723 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 177.919 estimate D2E/DX2 ! ! D44 D(19,11,15,16) 41.3862 estimate D2E/DX2 ! ! D45 D(19,11,15,17) -66.3226 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -23.8692 estimate D2E/DX2 ! ! D47 D(16,15,17,10) -102.0226 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 2.897434 -0.974763 -0.248727 2 6 0 1.624390 -1.533445 -0.127407 3 6 0 0.504671 -0.708872 0.076836 4 6 0 0.678668 0.687548 0.136953 5 6 0 1.959560 1.240723 0.011377 6 6 0 3.068006 0.412295 -0.173061 7 1 0 -0.994483 -2.294319 -0.162105 8 1 0 3.761186 -1.620607 -0.401407 9 1 0 1.501081 -2.613357 -0.183364 10 6 0 -0.942545 -1.253712 0.208584 11 6 0 -0.527277 1.570942 0.285611 12 1 0 2.091880 2.321253 0.055623 13 1 0 4.062731 0.844798 -0.263394 14 1 0 -0.334793 2.627002 0.008069 15 16 0 -1.823775 1.008545 -0.829200 16 8 0 -2.486948 1.880817 0.143177 17 8 0 -2.049028 -0.652848 -0.403509 18 1 0 -1.174708 -1.327781 1.294525 19 1 0 -0.954352 1.538847 1.306454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395523 0.000000 3 C 2.429404 1.405492 0.000000 4 C 2.799098 2.428392 1.408502 0.000000 5 C 2.419843 2.797786 2.433497 1.400877 0.000000 6 C 1.399554 2.423224 2.808941 2.425038 1.396053 7 H 4.110444 2.727385 2.195040 3.432259 4.610097 8 H 1.089263 2.156054 3.415387 3.888358 3.406385 9 H 2.153849 1.088369 2.165087 3.416861 3.886137 10 C 3.877162 2.603900 1.551980 2.530209 3.831881 11 C 4.300555 3.799668 2.511186 1.502261 2.523610 12 H 3.406651 3.887254 3.420722 2.161660 1.089501 13 H 2.160772 3.408818 3.897363 3.411288 2.157680 14 H 4.846230 4.600660 3.440564 2.192076 2.680641 15 S 5.153666 4.340976 3.031845 2.701613 3.882538 16 O 6.107331 5.351028 3.957357 3.383054 4.494277 17 O 4.959342 3.787569 2.599086 3.086922 4.452698 18 H 4.369049 3.146289 2.164747 2.972630 4.250567 19 H 4.855211 4.259677 2.948381 2.181558 3.202653 6 7 8 9 10 6 C 0.000000 7 H 4.881567 0.000000 8 H 2.159938 4.809110 0.000000 9 H 3.407335 2.515964 2.478138 0.000000 10 C 4.359559 1.105880 4.757288 2.823750 0.000000 11 C 3.805115 3.919053 5.389703 4.673599 2.856056 12 H 2.156209 5.556667 4.305081 4.975594 4.691643 13 H 1.088438 5.953128 2.487609 4.304334 5.447871 14 H 4.064084 4.968255 5.914972 5.555938 3.933130 15 S 4.971474 3.470109 6.187668 4.958825 2.640335 16 O 5.754483 4.444369 7.183016 6.017358 3.494958 17 O 5.231795 1.965901 5.890259 4.061444 1.400000 18 H 4.814800 1.757398 5.227330 3.316128 1.112948 19 H 4.431416 4.105051 5.927498 5.048713 3.000641 11 12 13 14 15 11 C 0.000000 12 H 2.734199 0.000000 13 H 4.679409 2.483132 0.000000 14 H 1.108757 2.446321 4.752700 0.000000 15 S 1.800000 4.223561 5.915903 2.353187 0.000000 16 O 1.989125 4.600795 6.643563 2.281845 1.464982 17 O 2.781341 5.118906 6.294138 3.723630 1.729792 18 H 3.136825 5.051824 5.880304 4.242728 3.223339 19 H 1.107043 3.384711 5.302570 1.803812 2.366037 16 17 18 19 16 O 0.000000 17 O 2.628707 0.000000 18 H 3.652763 2.025658 0.000000 19 H 1.954228 2.987611 2.875110 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 -3.138882 0.375101 -0.206910 2 6 0 -2.075462 1.259626 -0.021879 3 6 0 -0.779323 0.770501 0.215161 4 6 0 -0.561992 -0.620849 0.243279 5 6 0 -1.634321 -1.502127 0.053761 6 6 0 -2.921413 -1.006754 -0.162949 7 1 0 0.229919 2.714199 0.067958 8 1 0 -4.141604 0.761658 -0.384722 9 1 0 -2.253996 2.332784 -0.053557 10 6 0 0.454803 1.689485 0.417756 11 6 0 0.835224 -1.141106 0.427417 12 1 0 -1.463847 -2.578029 0.073347 13 1 0 -3.753621 -1.694149 -0.302997 14 1 0 0.952708 -2.200885 0.123433 15 16 0 1.964533 -0.211150 -0.621317 16 8 0 2.807892 -0.894058 0.362835 17 8 0 1.705620 1.435009 -0.157307 18 1 0 0.618232 1.793612 1.513704 19 1 0 1.199774 -1.021664 1.465868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2269694 0.7329978 0.5845558 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 342.4238142165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123825563352E-01 A.U. after 24 cycles NFock= 23 Conv=0.54D-08 -V/T= 0.9996 ********************************************************************** 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 -- -1.18543 -1.10837 -1.07927 -0.99419 -0.97885 Alpha occ. eigenvalues -- -0.90208 -0.86681 -0.80931 -0.78037 -0.71712 Alpha occ. eigenvalues -- -0.65444 -0.61423 -0.60841 -0.58594 -0.56453 Alpha occ. eigenvalues -- -0.54481 -0.54054 -0.52913 -0.51044 -0.49313 Alpha occ. eigenvalues -- -0.48764 -0.46378 -0.44783 -0.44145 -0.39531 Alpha occ. eigenvalues -- -0.38144 -0.36594 -0.35646 -0.32570 Alpha virt. eigenvalues -- -0.00577 -0.00384 0.00104 0.01448 0.05068 Alpha virt. eigenvalues -- 0.08260 0.10253 0.12143 0.13401 0.15489 Alpha virt. eigenvalues -- 0.16398 0.16859 0.17385 0.17755 0.18792 Alpha virt. eigenvalues -- 0.19204 0.19298 0.19511 0.20125 0.20368 Alpha virt. eigenvalues -- 0.20663 0.21409 0.21643 0.21782 0.21895 Alpha virt. eigenvalues -- 0.22136 0.23589 0.25530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157488 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.134669 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092191 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987353 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.183882 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122378 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853751 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849336 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850582 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.037477 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.481214 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845688 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852605 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.812931 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784358 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.767923 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.556111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858369 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.771693 Mulliken charges: 1 1 C -0.157488 2 C -0.134669 3 C -0.092191 4 C 0.012647 5 C -0.183882 6 C -0.122378 7 H 0.146249 8 H 0.150664 9 H 0.149418 10 C -0.037477 11 C -0.481214 12 H 0.154312 13 H 0.147395 14 H 0.187069 15 S 1.215642 16 O -0.767923 17 O -0.556111 18 H 0.141631 19 H 0.228307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006824 2 C 0.014749 3 C -0.092191 4 C 0.012647 5 C -0.029570 6 C 0.025017 10 C 0.250403 11 C -0.065838 15 S 1.215642 16 O -0.767923 17 O -0.556111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0957 Y= 0.5089 Z= -2.2540 Tot= 4.7026 N-N= 3.424238142165D+02 E-N=-6.130752234899D+02 KE=-3.433129633658D+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 0.000859973 0.000529273 0.000961645 2 6 -0.011650983 0.000357342 0.002709564 3 6 -0.025146928 0.003922939 -0.008589428 4 6 -0.001827323 0.005130320 0.003594388 5 6 0.001837947 0.000480440 0.000172197 6 6 -0.000509431 -0.000636749 -0.000405033 7 1 0.001415400 -0.003531599 -0.004300588 8 1 -0.000207278 0.000002219 0.000012271 9 1 -0.000511927 -0.000354902 -0.000283099 10 6 0.034096208 -0.021703734 0.020958079 11 6 0.094258826 -0.027617638 -0.014852918 12 1 -0.000032983 -0.000201670 0.000496226 13 1 0.000243685 0.000062082 -0.000063295 14 1 0.004206391 0.000868268 0.006723682 15 16 -0.006572857 -0.009022700 0.009487999 16 8 -0.104645397 0.019501430 -0.010565780 17 8 0.007771976 0.026407901 -0.018030859 18 1 0.000111734 0.003551814 0.002387684 19 1 0.006302968 0.002254964 0.009587265 ------------------------------------------------------------------- Cartesian Forces: Max 0.104645397 RMS 0.021294646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144585361 RMS 0.021974280 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 --- 0.00838 0.00990 0.01224 0.01572 0.01635 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.03951 0.05518 0.06644 0.07072 Eigenvalues --- 0.08094 0.09492 0.10908 0.12686 0.13101 Eigenvalues --- 0.13832 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.20569 0.21999 0.22353 0.22800 0.23790 Eigenvalues --- 0.24627 0.25552 0.27010 0.31310 0.31844 Eigenvalues --- 0.32290 0.32732 0.32915 0.33040 0.34870 Eigenvalues --- 0.34898 0.34994 0.35002 0.39916 0.41495 Eigenvalues --- 0.44148 0.44345 0.45283 0.45848 0.46191 Eigenvalues --- 0.89549 RFO step: Lambda=-1.49704477D-01 EMin= 8.37650120D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.06565277 RMS(Int)= 0.00887785 Iteration 2 RMS(Cart)= 0.01326846 RMS(Int)= 0.00058214 Iteration 3 RMS(Cart)= 0.00036064 RMS(Int)= 0.00049066 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00049066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00120 0.00000 0.00077 0.00075 2.63791 R2 2.64477 -0.00019 0.00000 -0.00018 -0.00021 2.64456 R3 2.05841 -0.00017 0.00000 -0.00019 -0.00019 2.05822 R4 2.65599 -0.00931 0.00000 -0.00892 -0.00892 2.64708 R5 2.05672 0.00042 0.00000 0.00047 0.00047 2.05719 R6 2.66168 -0.00433 0.00000 -0.00293 -0.00314 2.65855 R7 2.93282 -0.02365 0.00000 -0.03336 -0.03358 2.89923 R8 2.64727 0.00080 0.00000 0.00104 0.00106 2.64834 R9 2.83886 -0.01585 0.00000 -0.01516 -0.01516 2.82370 R10 2.63816 -0.00046 0.00000 -0.00012 -0.00013 2.63803 R11 2.05886 -0.00018 0.00000 -0.00020 -0.00020 2.05865 R12 2.05685 0.00025 0.00000 0.00028 0.00028 2.05713 R13 2.08981 0.00470 0.00000 0.00541 0.00541 2.09522 R14 2.64562 0.01867 0.00000 0.01707 0.01706 2.66268 R15 2.10317 0.00207 0.00000 0.00242 0.00242 2.10559 R16 2.09525 -0.00013 0.00000 -0.00015 -0.00015 2.09510 R17 3.40151 0.07287 0.00000 0.09529 0.09544 3.49695 R18 2.09201 0.00634 0.00000 0.00732 0.00732 2.09933 R19 2.76841 0.05197 0.00000 0.02748 0.02748 2.79590 R20 3.26883 -0.00935 0.00000 -0.01047 -0.01023 3.25860 A1 2.09814 0.00011 0.00000 0.00010 0.00006 2.09821 A2 2.09231 -0.00018 0.00000 -0.00027 -0.00026 2.09205 A3 2.09273 0.00007 0.00000 0.00018 0.00019 2.09292 A4 2.09962 0.00075 0.00000 0.00059 0.00059 2.10021 A5 2.08991 0.00006 0.00000 0.00050 0.00050 2.09041 A6 2.09362 -0.00081 0.00000 -0.00108 -0.00108 2.09254 A7 2.08224 0.00029 0.00000 0.00089 0.00093 2.08317 A8 2.15229 -0.01802 0.00000 -0.02443 -0.02445 2.12784 A9 2.04837 0.01774 0.00000 0.02355 0.02352 2.07188 A10 2.09511 0.00248 0.00000 0.00148 0.00144 2.09655 A11 2.08066 -0.00949 0.00000 -0.00798 -0.00784 2.07282 A12 2.10675 0.00715 0.00000 0.00678 0.00664 2.11339 A13 2.09844 -0.00250 0.00000 -0.00227 -0.00223 2.09621 A14 2.09328 0.00117 0.00000 0.00100 0.00098 2.09426 A15 2.09146 0.00133 0.00000 0.00127 0.00125 2.09271 A16 2.09265 -0.00113 0.00000 -0.00076 -0.00078 2.09187 A17 2.09521 0.00052 0.00000 0.00030 0.00031 2.09553 A18 2.09531 0.00061 0.00000 0.00046 0.00047 2.09578 A19 1.92376 -0.00534 0.00000 -0.01068 -0.01119 1.91257 A20 2.15221 -0.01674 0.00000 -0.02424 -0.02444 2.12778 A21 1.87624 0.01109 0.00000 0.01731 0.01774 1.89398 A22 1.79280 0.00437 0.00000 0.00244 0.00249 1.79529 A23 1.82828 0.00194 0.00000 0.00732 0.00733 1.83560 A24 1.86533 0.00691 0.00000 0.01195 0.01171 1.87704 A25 1.97791 0.00212 0.00000 0.00102 0.00046 1.97837 A26 1.91048 0.01474 0.00000 0.01384 0.01334 1.92382 A27 1.96480 -0.01762 0.00000 -0.02606 -0.02555 1.93925 A28 1.84170 -0.00234 0.00000 0.00899 0.00942 1.85112 A29 1.90225 -0.00077 0.00000 -0.00629 -0.00655 1.89570 A30 1.85896 0.00522 0.00000 0.01166 0.01155 1.87051 A31 1.29630 0.14459 0.00000 0.26839 0.26831 1.56461 A32 1.81467 -0.02452 0.00000 -0.02352 -0.02431 1.79036 A33 1.92792 -0.01137 0.00000 -0.00776 -0.01120 1.91672 A34 2.00082 0.02793 0.00000 0.03737 0.03717 2.03799 D1 -0.00436 0.00026 0.00000 0.00004 -0.00005 -0.00442 D2 -3.13725 0.00014 0.00000 -0.00096 -0.00103 -3.13827 D3 3.13573 0.00011 0.00000 0.00050 0.00046 3.13619 D4 0.00285 -0.00001 0.00000 -0.00049 -0.00051 0.00234 D5 -0.01088 0.00024 0.00000 0.00137 0.00136 -0.00952 D6 3.13661 -0.00045 0.00000 -0.00051 -0.00045 3.13615 D7 3.13221 0.00038 0.00000 0.00091 0.00084 3.13305 D8 -0.00349 -0.00031 0.00000 -0.00098 -0.00097 -0.00446 D9 0.01703 -0.00015 0.00000 -0.00118 -0.00106 0.01596 D10 3.13178 0.00060 0.00000 -0.00042 -0.00058 3.13121 D11 -3.13329 -0.00003 0.00000 -0.00018 -0.00008 -3.13338 D12 -0.01854 0.00073 0.00000 0.00059 0.00041 -0.01813 D13 -0.01460 -0.00046 0.00000 0.00092 0.00088 -0.01372 D14 3.08800 0.00384 0.00000 0.00935 0.00890 3.09690 D15 -3.13094 -0.00064 0.00000 0.00091 0.00113 -3.12981 D16 -0.02834 0.00367 0.00000 0.00934 0.00915 -0.01919 D17 -0.28172 -0.00533 0.00000 -0.01085 -0.01095 -0.29267 D18 -2.40275 0.00759 0.00000 0.01648 0.01582 -2.38693 D19 1.70136 0.00024 0.00000 0.00174 0.00152 1.70289 D20 2.83353 -0.00483 0.00000 -0.01041 -0.01079 2.82274 D21 0.71249 0.00809 0.00000 0.01693 0.01599 0.72848 D22 -1.46658 0.00074 0.00000 0.00218 0.00169 -1.46489 D23 -0.00048 0.00095 0.00000 0.00047 0.00040 -0.00007 D24 3.13891 0.00144 0.00000 0.00266 0.00257 3.14147 D25 -3.10248 -0.00304 0.00000 -0.00775 -0.00747 -3.10996 D26 0.03690 -0.00256 0.00000 -0.00557 -0.00531 0.03159 D27 -2.82568 -0.01237 0.00000 -0.02301 -0.02237 -2.84805 D28 -0.77524 -0.00411 0.00000 -0.00183 -0.00108 -0.77632 D29 1.28863 0.00116 0.00000 0.00564 0.00597 1.29461 D30 0.27665 -0.00814 0.00000 -0.01465 -0.01440 0.26225 D31 2.32709 0.00011 0.00000 0.00653 0.00689 2.33399 D32 -1.89222 0.00538 0.00000 0.01400 0.01395 -1.87827 D33 0.01328 -0.00086 0.00000 -0.00165 -0.00155 0.01172 D34 -3.13421 -0.00017 0.00000 0.00024 0.00026 -3.13395 D35 -3.12611 -0.00135 0.00000 -0.00383 -0.00371 -3.12982 D36 0.00959 -0.00066 0.00000 -0.00195 -0.00190 0.00769 D37 -0.36904 -0.02167 0.00000 -0.04846 -0.04914 -0.41817 D38 -2.54926 -0.00608 0.00000 -0.01802 -0.01872 -2.56799 D39 1.81485 -0.01241 0.00000 -0.03126 -0.03204 1.78281 D40 2.85102 -0.00502 0.00000 -0.00287 -0.00150 2.84952 D41 0.97115 -0.02312 0.00000 -0.04576 -0.04577 0.92538 D42 -1.29804 0.00425 0.00000 0.01132 0.01237 -1.28567 D43 3.10527 -0.01384 0.00000 -0.03156 -0.03189 3.07338 D44 0.72232 0.00465 0.00000 0.01359 0.01468 0.73700 D45 -1.15755 -0.01344 0.00000 -0.02929 -0.02959 -1.18714 D46 -0.41660 0.03984 0.00000 0.07097 0.07094 -0.34566 D47 -1.78063 -0.10650 0.00000 -0.21026 -0.20958 -1.99021 Item Value Threshold Converged? Maximum Force 0.144585 0.000450 NO RMS Force 0.021974 0.000300 NO Maximum Displacement 0.624594 0.001800 NO RMS Displacement 0.076672 0.001200 NO Predicted change in Energy=-7.097888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893293 -0.987847 -0.256328 2 6 0 1.612935 -1.528244 -0.125001 3 6 0 0.510053 -0.691062 0.086992 4 6 0 0.702485 0.701267 0.146960 5 6 0 1.989214 1.239911 0.011969 6 6 0 3.084498 0.396497 -0.182401 7 1 0 -0.948081 -2.282812 -0.165045 8 1 0 3.746129 -1.646235 -0.415932 9 1 0 1.472950 -2.606392 -0.180590 10 6 0 -0.914282 -1.244744 0.223004 11 6 0 -0.490266 1.585369 0.315638 12 1 0 2.135756 2.318394 0.058635 13 1 0 4.084718 0.814871 -0.280082 14 1 0 -0.291169 2.645558 0.059647 15 16 0 -1.857191 1.036244 -0.804341 16 8 0 -2.817469 1.830088 -0.006425 17 8 0 -2.014039 -0.635937 -0.413593 18 1 0 -1.158646 -1.330432 1.306725 19 1 0 -0.879194 1.538573 1.355197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395919 0.000000 3 C 2.426063 1.400773 0.000000 4 C 2.795601 2.423551 1.406842 0.000000 5 C 2.419142 2.796968 2.433558 1.401439 0.000000 6 C 1.399440 2.423514 2.807690 2.423911 1.395985 7 H 4.054802 2.670165 2.173326 3.424389 4.590056 8 H 1.089164 2.156173 3.411375 3.884763 3.405833 9 H 2.154714 1.088617 2.160384 3.411966 3.885570 10 C 3.846216 2.566770 1.534208 2.531142 3.827315 11 C 4.289179 3.783148 2.497009 1.494237 2.521780 12 H 3.406507 3.886346 3.420605 2.162675 1.089393 13 H 2.160983 3.409391 3.896255 3.410977 2.158029 14 H 4.841722 4.591333 3.431580 2.185233 2.679228 15 S 5.192721 4.368052 3.062989 2.751204 3.937343 16 O 6.373069 5.560660 4.175803 3.699709 4.842814 17 O 4.922446 3.746256 2.573842 3.079259 4.441389 18 H 4.356455 3.125801 2.163585 2.989425 4.265217 19 H 4.817828 4.219842 2.917126 2.159312 3.181387 6 7 8 9 10 6 C 0.000000 7 H 4.841558 0.000000 8 H 2.159872 4.743816 0.000000 9 H 3.407994 2.442609 2.478836 0.000000 10 C 4.341459 1.108742 4.721109 2.777742 0.000000 11 C 3.800052 3.924727 5.378244 4.655246 2.863200 12 H 2.156826 5.543571 4.305439 4.974942 4.693154 13 H 1.088586 5.910832 2.487999 4.305376 5.430019 14 H 4.063495 4.977033 5.911467 5.545521 3.943274 15 S 5.021590 3.500188 6.224448 4.974706 2.673466 16 O 6.076131 4.520589 7.438639 6.174171 3.623445 17 O 5.207153 1.977432 5.848097 4.011991 1.409030 18 H 4.817058 1.765636 5.208080 3.281079 1.114229 19 H 4.402203 4.113255 5.888423 5.007191 3.004987 11 12 13 14 15 11 C 0.000000 12 H 2.738497 0.000000 13 H 4.677502 2.484706 0.000000 14 H 1.108680 2.448878 4.755546 0.000000 15 S 1.850507 4.281618 5.969098 2.405990 0.000000 16 O 2.362094 4.977661 6.981815 2.655475 1.479525 17 O 2.790675 5.115844 6.270367 3.736368 1.724377 18 H 3.151330 5.071956 5.883293 4.256315 3.247417 19 H 1.110918 3.373294 5.276201 1.802676 2.423307 16 17 18 19 16 O 0.000000 17 O 2.625370 0.000000 18 H 3.803281 2.042918 0.000000 19 H 2.386610 3.024068 2.882990 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 -3.159366 0.386190 -0.229221 2 6 0 -2.084777 1.255965 -0.035986 3 6 0 -0.803166 0.751304 0.218879 4 6 0 -0.605578 -0.641014 0.259040 5 6 0 -1.686618 -1.510789 0.061872 6 6 0 -2.963381 -0.998397 -0.174997 7 1 0 0.167314 2.688174 0.045526 8 1 0 -4.153632 0.786929 -0.421895 9 1 0 -2.246068 2.331800 -0.076636 10 6 0 0.405801 1.673457 0.423395 11 6 0 0.777073 -1.165112 0.474317 12 1 0 -1.531163 -2.588574 0.093309 13 1 0 -3.804103 -1.674329 -0.321016 14 1 0 0.889467 -2.233728 0.201189 15 16 0 1.983868 -0.237930 -0.578467 16 8 0 3.092463 -0.752043 0.255619 17 8 0 1.656215 1.404460 -0.167766 18 1 0 0.572145 1.801414 1.517681 19 1 0 1.094790 -1.033777 1.530699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2884190 0.7006793 0.5657644 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 340.0748862489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003313 -0.000086 -0.003505 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615674014060E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9982 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 0.001292528 0.000077194 0.000768366 2 6 -0.005225147 -0.001505333 0.001885204 3 6 -0.020451580 0.004130116 -0.007536417 4 6 -0.007791574 0.005886228 0.000142866 5 6 0.001186675 0.001135895 0.000226293 6 6 -0.000716879 -0.000704822 -0.000108082 7 1 -0.000957707 -0.002427363 -0.003556550 8 1 -0.000118758 0.000000140 -0.000025441 9 1 -0.000072771 -0.000626328 -0.000361403 10 6 0.022523863 -0.017036789 0.015982887 11 6 0.023806894 -0.015702833 -0.013001170 12 1 -0.000054441 -0.000251684 0.000282270 13 1 0.000177741 0.000097790 -0.000113289 14 1 0.000207344 -0.001948456 0.004936278 15 16 -0.005268145 0.008378227 0.027216330 16 8 -0.019133840 -0.007335392 -0.016427659 17 8 0.009843569 0.020297906 -0.010661226 18 1 -0.000645380 0.004022575 0.000528857 19 1 0.001397608 0.003512927 -0.000178113 ------------------------------------------------------------------- Cartesian Forces: Max 0.027216330 RMS 0.009264815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041586189 RMS 0.006721176 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= -4.92D-02 DEPred=-7.10D-02 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D-01 1.1565D+00 Trust test= 6.93D-01 RLast= 3.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00847 0.00986 0.01218 0.01573 0.01654 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04028 0.05528 0.06785 0.07078 Eigenvalues --- 0.07896 0.09591 0.11373 0.12906 0.13263 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.18453 Eigenvalues --- 0.21143 0.22000 0.22547 0.23212 0.23826 Eigenvalues --- 0.24612 0.26748 0.31237 0.31569 0.32287 Eigenvalues --- 0.32694 0.32858 0.33031 0.34870 0.34898 Eigenvalues --- 0.34994 0.35001 0.39669 0.41451 0.42126 Eigenvalues --- 0.44300 0.44848 0.45541 0.45867 0.46206 Eigenvalues --- 0.92709 RFO step: Lambda=-2.14993770D-02 EMin= 8.46757010D-03 Quartic linear search produced a step of 1.14281. Iteration 1 RMS(Cart)= 0.07256894 RMS(Int)= 0.01837574 Iteration 2 RMS(Cart)= 0.02908103 RMS(Int)= 0.00335218 Iteration 3 RMS(Cart)= 0.00169746 RMS(Int)= 0.00291607 Iteration 4 RMS(Cart)= 0.00001058 RMS(Int)= 0.00291606 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00291606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63791 0.00083 0.00086 0.00115 0.00177 2.63968 R2 2.64456 0.00019 -0.00024 0.00086 0.00033 2.64489 R3 2.05822 -0.00009 -0.00021 -0.00016 -0.00037 2.05785 R4 2.64708 -0.00277 -0.01019 0.00388 -0.00626 2.64082 R5 2.05719 0.00065 0.00054 0.00283 0.00336 2.06055 R6 2.65855 0.00030 -0.00358 0.01074 0.00611 2.66466 R7 2.89923 -0.01887 -0.03838 -0.08290 -0.12347 2.77576 R8 2.64834 0.00083 0.00121 0.00275 0.00420 2.65254 R9 2.82370 -0.01163 -0.01733 -0.03156 -0.04802 2.77568 R10 2.63803 0.00038 -0.00015 0.00256 0.00237 2.64040 R11 2.05865 -0.00024 -0.00023 -0.00102 -0.00125 2.05740 R12 2.05713 0.00021 0.00032 0.00068 0.00100 2.05813 R13 2.09522 0.00355 0.00618 0.01124 0.01742 2.11264 R14 2.66268 0.00617 0.01950 -0.00255 0.01637 2.67905 R15 2.10559 0.00035 0.00277 -0.00244 0.00033 2.10592 R16 2.09510 -0.00297 -0.00017 -0.01785 -0.01802 2.07709 R17 3.49695 0.00709 0.10907 -0.13968 -0.02920 3.46775 R18 2.09933 -0.00080 0.00837 -0.01876 -0.01039 2.08894 R19 2.79590 -0.00038 0.03141 -0.05465 -0.02325 2.77265 R20 3.25860 -0.00949 -0.01169 -0.03531 -0.04579 3.21281 A1 2.09821 -0.00016 0.00007 -0.00275 -0.00297 2.09524 A2 2.09205 0.00001 -0.00029 0.00091 0.00077 2.09282 A3 2.09292 0.00015 0.00022 0.00183 0.00220 2.09512 A4 2.10021 -0.00027 0.00068 -0.00514 -0.00442 2.09579 A5 2.09041 0.00007 0.00057 0.00047 0.00101 2.09142 A6 2.09254 0.00019 -0.00124 0.00467 0.00341 2.09595 A7 2.08317 0.00113 0.00107 0.01116 0.01265 2.09582 A8 2.12784 -0.00941 -0.02794 -0.02636 -0.05491 2.07293 A9 2.07188 0.00831 0.02687 0.01662 0.04199 2.11387 A10 2.09655 -0.00023 0.00165 -0.01141 -0.01036 2.08620 A11 2.07282 -0.00143 -0.00896 0.02247 0.01518 2.08799 A12 2.11339 0.00169 0.00759 -0.01025 -0.00441 2.10898 A13 2.09621 -0.00091 -0.00255 0.00098 -0.00118 2.09503 A14 2.09426 0.00040 0.00112 -0.00096 -0.00009 2.09417 A15 2.09271 0.00052 0.00143 -0.00001 0.00119 2.09390 A16 2.09187 0.00043 -0.00089 0.00744 0.00642 2.09829 A17 2.09553 -0.00020 0.00036 -0.00342 -0.00303 2.09249 A18 2.09578 -0.00023 0.00054 -0.00398 -0.00341 2.09237 A19 1.91257 0.00181 -0.01279 0.04395 0.02710 1.93967 A20 2.12778 -0.01545 -0.02793 -0.10205 -0.13101 1.99676 A21 1.89398 0.00653 0.02027 0.02216 0.04071 1.93469 A22 1.79529 0.00380 0.00285 -0.00387 -0.00050 1.79479 A23 1.83560 0.00148 0.00837 0.06181 0.06790 1.90350 A24 1.87704 0.00365 0.01338 0.00017 0.01087 1.88791 A25 1.97837 0.00196 0.00052 0.00401 0.00192 1.98029 A26 1.92382 0.00119 0.01525 -0.03339 -0.02067 1.90315 A27 1.93925 -0.00291 -0.02920 0.04081 0.01527 1.95451 A28 1.85112 -0.00020 0.01077 0.03660 0.04921 1.90034 A29 1.89570 -0.00243 -0.00748 -0.05138 -0.05951 1.83619 A30 1.87051 0.00255 0.01320 0.00258 0.01559 1.88610 A31 1.56461 0.04159 0.30662 0.05630 0.36283 1.92743 A32 1.79036 -0.00731 -0.02779 0.01681 -0.01828 1.77208 A33 1.91672 -0.00410 -0.01280 0.01345 -0.01925 1.89747 A34 2.03799 0.01460 0.04247 0.05110 0.09161 2.12960 D1 -0.00442 0.00012 -0.00006 0.00142 0.00066 -0.00376 D2 -3.13827 0.00052 -0.00117 0.00232 0.00053 -3.13775 D3 3.13619 -0.00010 0.00053 0.00399 0.00424 3.14044 D4 0.00234 0.00030 -0.00058 0.00489 0.00411 0.00645 D5 -0.00952 -0.00009 0.00155 0.01064 0.01214 0.00262 D6 3.13615 -0.00023 -0.00052 -0.00006 -0.00014 3.13601 D7 3.13305 0.00013 0.00096 0.00807 0.00855 -3.14158 D8 -0.00446 -0.00001 -0.00111 -0.00263 -0.00373 -0.00818 D9 0.01596 0.00034 -0.00122 -0.01364 -0.01411 0.00185 D10 3.13121 0.00187 -0.00066 0.05025 0.04818 -3.10380 D11 -3.13338 -0.00007 -0.00009 -0.01457 -0.01399 3.13582 D12 -0.01813 0.00147 0.00046 0.04933 0.04830 0.03017 D13 -0.01372 -0.00082 0.00101 0.01406 0.01491 0.00119 D14 3.09690 0.00056 0.01017 0.04365 0.05174 -3.13455 D15 -3.12981 -0.00204 0.00129 -0.04713 -0.04739 3.10598 D16 -0.01919 -0.00066 0.01046 -0.01754 -0.01056 -0.02975 D17 -0.29267 -0.00480 -0.01252 -0.06538 -0.07939 -0.37205 D18 -2.38693 0.00008 0.01808 -0.02197 -0.00809 -2.39502 D19 1.70289 0.00145 0.00174 0.04315 0.04495 1.74784 D20 2.82274 -0.00337 -0.01233 -0.00196 -0.01688 2.80586 D21 0.72848 0.00151 0.01827 0.04145 0.05442 0.78290 D22 -1.46489 0.00288 0.00193 0.10657 0.10746 -1.35743 D23 -0.00007 0.00085 0.00046 -0.00219 -0.00225 -0.00233 D24 3.14147 0.00073 0.00293 0.00969 0.01201 -3.12970 D25 -3.10996 -0.00051 -0.00854 -0.03307 -0.03989 3.13334 D26 0.03159 -0.00063 -0.00607 -0.02119 -0.02563 0.00596 D27 -2.84805 -0.00474 -0.02557 -0.04001 -0.06281 -2.91086 D28 -0.77632 -0.00288 -0.00124 -0.01401 -0.01337 -0.78969 D29 1.29461 -0.00078 0.00683 -0.00646 0.00218 1.29679 D30 0.26225 -0.00338 -0.01646 -0.01013 -0.02559 0.23667 D31 2.33399 -0.00152 0.00788 0.01587 0.02385 2.35784 D32 -1.87827 0.00059 0.01594 0.02341 0.03940 -1.83887 D33 0.01172 -0.00040 -0.00177 -0.01021 -0.01129 0.00044 D34 -3.13395 -0.00026 0.00030 0.00050 0.00099 -3.13296 D35 -3.12982 -0.00028 -0.00424 -0.02207 -0.02555 3.12781 D36 0.00769 -0.00014 -0.00217 -0.01136 -0.01327 -0.00558 D37 -0.41817 -0.00714 -0.05616 -0.08541 -0.14182 -0.56000 D38 -2.56799 -0.00249 -0.02140 -0.07235 -0.09737 -2.66536 D39 1.78281 -0.00708 -0.03662 -0.13939 -0.17730 1.60551 D40 2.84952 -0.00183 -0.00172 -0.00560 0.00125 2.85077 D41 0.92538 -0.00686 -0.05230 -0.03396 -0.08495 0.84043 D42 -1.28567 0.00112 0.01414 0.00274 0.02230 -1.26337 D43 3.07338 -0.00391 -0.03645 -0.02561 -0.06390 3.00948 D44 0.73700 -0.00057 0.01677 -0.03731 -0.01464 0.72237 D45 -1.18714 -0.00560 -0.03381 -0.06566 -0.10084 -1.28797 D46 -0.34566 0.01179 0.08107 0.06272 0.14680 -0.19885 D47 -1.99021 -0.02984 -0.23951 -0.00848 -0.24100 -2.23122 Item Value Threshold Converged? Maximum Force 0.041586 0.000450 NO RMS Force 0.006721 0.000300 NO Maximum Displacement 0.536402 0.001800 NO RMS Displacement 0.095364 0.001200 NO Predicted change in Energy=-8.878909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.863093 -1.005524 -0.269880 2 6 0 1.574876 -1.528419 -0.134648 3 6 0 0.489637 -0.672514 0.071698 4 6 0 0.692027 0.721205 0.141670 5 6 0 1.988753 1.239909 0.001263 6 6 0 3.068702 0.377309 -0.203437 7 1 0 -0.894965 -2.291282 -0.160854 8 1 0 3.706912 -1.675104 -0.429510 9 1 0 1.419248 -2.606552 -0.183393 10 6 0 -0.845433 -1.255972 0.258089 11 6 0 -0.454441 1.611117 0.367761 12 1 0 2.155056 2.313966 0.065124 13 1 0 4.074871 0.781886 -0.303994 14 1 0 -0.230511 2.670256 0.177487 15 16 0 -1.838698 1.092204 -0.719433 16 8 0 -3.101321 1.678848 -0.256426 17 8 0 -1.880885 -0.584177 -0.439318 18 1 0 -1.117412 -1.287072 1.338347 19 1 0 -0.807815 1.572986 1.414482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396857 0.000000 3 C 2.420923 1.397460 0.000000 4 C 2.804371 2.432403 1.410075 0.000000 5 C 2.424863 2.802393 2.430982 1.403662 0.000000 6 C 1.399613 2.422405 2.798107 2.426097 1.397237 7 H 3.973419 2.585104 2.142805 3.418354 4.561954 8 H 1.088967 2.157322 3.406942 3.893337 3.411003 9 H 2.157651 1.090397 2.160960 3.421766 3.892775 10 C 3.754283 2.467056 1.468869 2.507302 3.785233 11 C 4.273106 3.771900 2.488757 1.468826 2.498262 12 H 3.410653 3.891072 3.419463 2.164070 1.088730 13 H 2.159723 3.408249 3.887201 3.412613 2.157511 14 H 4.825131 4.581018 3.421099 2.156655 2.646145 15 S 5.168114 4.343055 3.026758 2.698834 3.897512 16 O 6.540663 5.671702 4.304828 3.932563 5.115459 17 O 4.765666 3.595372 2.426585 2.943034 4.300640 18 H 4.302335 3.078372 2.136513 2.956228 4.221574 19 H 4.791801 4.206630 2.920398 2.143621 3.151019 6 7 8 9 10 6 C 0.000000 7 H 4.778477 0.000000 8 H 2.161208 4.650712 0.000000 9 H 3.409475 2.335698 2.482252 0.000000 10 C 4.266270 1.117960 4.623019 2.673528 0.000000 11 C 3.776386 3.962602 5.362066 4.647926 2.895704 12 H 2.158127 5.528291 4.308781 4.981432 4.667400 13 H 1.089115 5.845008 2.487559 4.306784 5.355202 14 H 4.035780 5.017254 5.895244 5.540455 3.974908 15 S 4.985970 3.556770 6.204501 4.958058 2.730577 16 O 6.306028 4.543024 7.591507 6.229408 3.737235 17 O 5.047624 1.990926 5.693302 3.878966 1.417690 18 H 4.761387 1.818110 5.152668 3.239037 1.114404 19 H 4.367458 4.173948 5.859450 4.998155 3.056413 11 12 13 14 15 11 C 0.000000 12 H 2.719386 0.000000 13 H 4.653337 2.483788 0.000000 14 H 1.099147 2.414643 4.725895 0.000000 15 S 1.835056 4.249506 5.936260 2.425073 0.000000 16 O 2.720325 5.304363 7.232187 3.068015 1.467223 17 O 2.739606 4.994248 6.111912 3.700746 1.700146 18 H 3.127471 5.029674 5.825605 4.218369 3.227331 19 H 1.105420 3.338926 5.236375 1.751410 2.418153 16 17 18 19 16 O 0.000000 17 O 2.577634 0.000000 18 H 3.908437 2.058409 0.000000 19 H 2.839597 3.039968 2.877774 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 -3.144896 0.396175 -0.258010 2 6 0 -2.063004 1.257352 -0.060287 3 6 0 -0.792314 0.737306 0.200089 4 6 0 -0.598714 -0.658058 0.261647 5 6 0 -1.689693 -1.517531 0.058332 6 6 0 -2.957267 -0.989597 -0.200147 7 1 0 0.092034 2.682026 0.033940 8 1 0 -4.134093 0.804436 -0.459656 9 1 0 -2.213918 2.336427 -0.102575 10 6 0 0.315078 1.669095 0.451140 11 6 0 0.739277 -1.193838 0.544789 12 1 0 -1.550874 -2.595877 0.115189 13 1 0 -3.803600 -1.658609 -0.349525 14 1 0 0.830727 -2.270794 0.344972 15 16 0 1.972370 -0.294085 -0.473717 16 8 0 3.325404 -0.509225 0.051409 17 8 0 1.529283 1.323265 -0.193804 18 1 0 0.515828 1.761478 1.543414 19 1 0 1.017679 -1.071474 1.607556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3867341 0.6924584 0.5628994 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 340.3741177983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004529 0.000092 -0.005971 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.731748093212E-01 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 0.9979 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 0.000755312 0.000103426 -0.000551670 2 6 0.007165732 -0.000808602 -0.000919532 3 6 0.017845746 0.010001812 -0.001115846 4 6 0.006816858 -0.004337326 -0.001552097 5 6 0.001633700 -0.000996039 -0.000456783 6 6 -0.000634939 -0.000099601 0.000603202 7 1 -0.004061811 0.000722166 0.001327097 8 1 0.000009771 0.000204524 0.000084601 9 1 0.000444700 0.000161863 -0.000394924 10 6 -0.016841311 -0.010803276 0.008069257 11 6 -0.013161576 0.001352455 0.004442188 12 1 0.000133966 -0.000213744 -0.000413250 13 1 0.000036644 0.000105017 -0.000210434 14 1 0.000112010 0.003108128 -0.000624468 15 16 -0.008786233 0.001787235 -0.011661717 16 8 0.012035215 -0.004030569 0.004028098 17 8 -0.003899385 0.003218226 -0.003753138 18 1 -0.001526261 -0.000321486 -0.000999036 19 1 0.001921862 0.000845793 0.004098450 ------------------------------------------------------------------- Cartesian Forces: Max 0.017845746 RMS 0.005450929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026370757 RMS 0.003780417 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= -1.16D-02 DEPred=-8.88D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 8.4853D-01 1.9123D+00 Trust test= 1.31D+00 RLast= 6.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00897 0.00993 0.01228 0.01571 0.01699 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.04334 0.05982 0.06183 0.06700 Eigenvalues --- 0.07009 0.09508 0.10764 0.11808 0.12397 Eigenvalues --- 0.14747 0.15998 0.16000 0.16000 0.16010 Eigenvalues --- 0.19567 0.22000 0.22510 0.23136 0.23604 Eigenvalues --- 0.24597 0.29118 0.29479 0.31725 0.32306 Eigenvalues --- 0.32559 0.32831 0.33021 0.34468 0.34871 Eigenvalues --- 0.34898 0.34994 0.35014 0.39922 0.41624 Eigenvalues --- 0.44094 0.44384 0.45375 0.45851 0.46193 Eigenvalues --- 0.92496 RFO step: Lambda=-2.27246715D-03 EMin= 8.96679434D-03 Quartic linear search produced a step of -0.26986. Iteration 1 RMS(Cart)= 0.03024491 RMS(Int)= 0.00094511 Iteration 2 RMS(Cart)= 0.00089518 RMS(Int)= 0.00049592 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00049591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63968 0.00007 -0.00048 0.00103 0.00059 2.64027 R2 2.64489 -0.00112 -0.00009 -0.00143 -0.00148 2.64340 R3 2.05785 -0.00013 0.00010 -0.00036 -0.00026 2.05759 R4 2.64082 0.00729 0.00169 0.00986 0.01156 2.65237 R5 2.06055 -0.00021 -0.00091 0.00023 -0.00067 2.05988 R6 2.66466 -0.00014 -0.00165 -0.00061 -0.00209 2.66257 R7 2.77576 0.02637 0.03332 0.04597 0.07968 2.85544 R8 2.65254 0.00148 -0.00113 0.00271 0.00153 2.65407 R9 2.77568 0.01032 0.01296 0.00960 0.02238 2.79806 R10 2.64040 -0.00085 -0.00064 -0.00112 -0.00177 2.63863 R11 2.05740 -0.00021 0.00034 -0.00069 -0.00035 2.05705 R12 2.05813 0.00009 -0.00027 0.00040 0.00013 2.05826 R13 2.11264 -0.00099 -0.00470 0.00157 -0.00313 2.10951 R14 2.67905 0.00538 -0.00442 0.01472 0.01038 2.68943 R15 2.10592 -0.00059 -0.00009 -0.00098 -0.00107 2.10484 R16 2.07709 0.00313 0.00486 0.00365 0.00851 2.08559 R17 3.46775 0.00234 0.00788 0.01152 0.01920 3.48695 R18 2.08894 0.00324 0.00280 0.00605 0.00885 2.09779 R19 2.77265 -0.01070 0.00627 -0.00969 -0.00341 2.76924 R20 3.21281 -0.00105 0.01236 -0.01105 0.00110 3.21391 A1 2.09524 -0.00028 0.00080 -0.00123 -0.00037 2.09487 A2 2.09282 0.00031 -0.00021 0.00122 0.00099 2.09381 A3 2.09512 -0.00003 -0.00059 0.00000 -0.00062 2.09450 A4 2.09579 0.00083 0.00119 0.00207 0.00328 2.09907 A5 2.09142 -0.00090 -0.00027 -0.00330 -0.00360 2.08782 A6 2.09595 0.00007 -0.00092 0.00129 0.00034 2.09629 A7 2.09582 -0.00239 -0.00341 -0.00409 -0.00767 2.08815 A8 2.07293 0.00701 0.01482 0.01071 0.02544 2.09837 A9 2.11387 -0.00460 -0.01133 -0.00593 -0.01720 2.09667 A10 2.08620 -0.00004 0.00279 0.00069 0.00366 2.08986 A11 2.08799 0.00013 -0.00410 -0.00668 -0.01114 2.07685 A12 2.10898 -0.00009 0.00119 0.00595 0.00748 2.11646 A13 2.09503 0.00153 0.00032 0.00163 0.00187 2.09690 A14 2.09417 -0.00054 0.00003 0.00011 0.00018 2.09434 A15 2.09390 -0.00099 -0.00032 -0.00169 -0.00198 2.09192 A16 2.09829 0.00036 -0.00173 0.00093 -0.00081 2.09748 A17 2.09249 -0.00012 0.00082 -0.00014 0.00067 2.09317 A18 2.09237 -0.00024 0.00092 -0.00075 0.00016 2.09253 A19 1.93967 0.00437 -0.00731 0.02640 0.02002 1.95969 A20 1.99676 -0.00085 0.03536 -0.03038 0.00522 2.00199 A21 1.93469 0.00128 -0.01099 0.01935 0.00890 1.94360 A22 1.79479 -0.00227 0.00014 -0.01549 -0.01556 1.77923 A23 1.90350 -0.00175 -0.01832 0.00185 -0.01602 1.88748 A24 1.88791 -0.00119 -0.00293 -0.00375 -0.00611 1.88181 A25 1.98029 -0.00086 -0.00052 -0.00176 -0.00188 1.97841 A26 1.90315 0.00103 0.00558 0.00193 0.00821 1.91136 A27 1.95451 -0.00098 -0.00412 -0.00858 -0.01369 1.94082 A28 1.90034 -0.00151 -0.01328 -0.00331 -0.01705 1.88328 A29 1.83619 -0.00038 0.01606 -0.01522 0.00101 1.83720 A30 1.88610 0.00280 -0.00421 0.02826 0.02414 1.91023 A31 1.92743 -0.01036 -0.09791 0.02588 -0.07292 1.85451 A32 1.77208 0.00119 0.00493 -0.01620 -0.01021 1.76187 A33 1.89747 -0.00151 0.00519 -0.02543 -0.01767 1.87981 A34 2.12960 0.00069 -0.02472 0.02432 0.00028 2.12987 D1 -0.00376 0.00001 -0.00018 -0.00068 -0.00076 -0.00452 D2 -3.13775 -0.00023 -0.00014 -0.00930 -0.00942 3.13602 D3 3.14044 0.00005 -0.00115 0.00138 0.00030 3.14073 D4 0.00645 -0.00019 -0.00111 -0.00724 -0.00835 -0.00191 D5 0.00262 -0.00010 -0.00328 -0.00255 -0.00578 -0.00316 D6 3.13601 0.00017 0.00004 0.00435 0.00433 3.14034 D7 -3.14158 -0.00014 -0.00231 -0.00461 -0.00684 3.13477 D8 -0.00818 0.00013 0.00101 0.00229 0.00327 -0.00492 D9 0.00185 0.00004 0.00381 0.00428 0.00792 0.00977 D10 -3.10380 -0.00032 -0.01300 -0.01727 -0.03026 -3.13406 D11 3.13582 0.00028 0.00378 0.01290 0.01660 -3.13077 D12 0.03017 -0.00009 -0.01303 -0.00865 -0.02158 0.00859 D13 0.00119 -0.00001 -0.00402 -0.00466 -0.00857 -0.00738 D14 -3.13455 -0.00027 -0.01396 0.00457 -0.00885 3.13979 D15 3.10598 0.00061 0.01279 0.01776 0.03046 3.13645 D16 -0.02975 0.00035 0.00285 0.02699 0.03019 0.00043 D17 -0.37205 -0.00055 0.02142 0.00683 0.02869 -0.34336 D18 -2.39502 -0.00013 0.00218 0.02808 0.03118 -2.36384 D19 1.74784 0.00108 -0.01213 0.04048 0.02835 1.77619 D20 2.80586 -0.00097 0.00455 -0.01499 -0.00988 2.79598 D21 0.78290 -0.00055 -0.01469 0.00626 -0.00739 0.77551 D22 -1.35743 0.00066 -0.02900 0.01866 -0.01023 -1.36766 D23 -0.00233 -0.00009 0.00061 0.00144 0.00211 -0.00022 D24 -3.12970 -0.00028 -0.00324 -0.00236 -0.00546 -3.13516 D25 3.13334 0.00018 0.01077 -0.00794 0.00233 3.13566 D26 0.00596 -0.00001 0.00692 -0.01174 -0.00524 0.00072 D27 -2.91086 0.00015 0.01695 -0.03702 -0.02068 -2.93153 D28 -0.78969 -0.00161 0.00361 -0.04104 -0.03786 -0.82755 D29 1.29679 0.00194 -0.00059 -0.00989 -0.01097 1.28582 D30 0.23667 -0.00012 0.00690 -0.02765 -0.02094 0.21573 D31 2.35784 -0.00188 -0.00644 -0.03167 -0.03813 2.31971 D32 -1.83887 0.00168 -0.01063 -0.00052 -0.01124 -1.85011 D33 0.00044 0.00014 0.00305 0.00215 0.00508 0.00552 D34 -3.13296 -0.00013 -0.00027 -0.00475 -0.00502 -3.13798 D35 3.12781 0.00033 0.00690 0.00596 0.01266 3.14047 D36 -0.00558 0.00006 0.00358 -0.00094 0.00255 -0.00303 D37 -0.56000 0.00064 0.03827 -0.04734 -0.00904 -0.56903 D38 -2.66536 -0.00274 0.02628 -0.05310 -0.02590 -2.69126 D39 1.60551 0.00079 0.04785 -0.04637 0.00155 1.60706 D40 2.85077 -0.00076 -0.00034 -0.01982 -0.02143 2.82935 D41 0.84043 0.00451 0.02292 0.00702 0.02934 0.86977 D42 -1.26337 -0.00214 -0.00602 -0.02290 -0.02955 -1.29292 D43 3.00948 0.00314 0.01724 0.00394 0.02121 3.03069 D44 0.72237 -0.00189 0.00395 -0.02779 -0.02480 0.69757 D45 -1.28797 0.00338 0.02721 -0.00095 0.02597 -1.26201 D46 -0.19885 -0.00193 -0.03962 0.04212 0.00198 -0.19687 D47 -2.23122 0.00979 0.06504 0.03078 0.09416 -2.13706 Item Value Threshold Converged? Maximum Force 0.026371 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.128688 0.001800 NO RMS Displacement 0.030315 0.001200 NO Predicted change in Energy=-2.592160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886428 -0.998742 -0.267252 2 6 0 1.602396 -1.529871 -0.121476 3 6 0 0.505390 -0.680500 0.091066 4 6 0 0.703526 0.713423 0.145058 5 6 0 1.997000 1.239618 -0.005229 6 6 0 3.082570 0.384960 -0.207104 7 1 0 -0.960500 -2.294016 -0.146036 8 1 0 3.734053 -1.662236 -0.431145 9 1 0 1.456353 -2.608772 -0.174679 10 6 0 -0.881496 -1.256521 0.258313 11 6 0 -0.464141 1.596249 0.367660 12 1 0 2.155709 2.315502 0.041768 13 1 0 4.084402 0.797221 -0.319781 14 1 0 -0.247164 2.662929 0.185580 15 16 0 -1.838062 1.096621 -0.758187 16 8 0 -3.058503 1.688948 -0.204003 17 8 0 -1.899029 -0.578377 -0.469837 18 1 0 -1.185511 -1.277689 1.329647 19 1 0 -0.811728 1.544322 1.420664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397171 0.000000 3 C 2.428788 1.403576 0.000000 4 C 2.804741 2.431332 1.408969 0.000000 5 C 2.422808 2.799874 2.433317 1.404473 0.000000 6 C 1.398829 2.421740 2.804633 2.427294 1.396301 7 H 4.060946 2.674501 2.192826 3.449407 4.610120 8 H 1.088831 2.158095 3.414787 3.893566 3.408741 9 H 2.155430 1.090040 2.166376 3.421397 3.889874 10 C 3.813124 2.527583 1.511034 2.530968 3.819150 11 C 4.285254 3.779213 2.489996 1.480668 2.514647 12 H 3.407882 3.888406 3.420821 2.164755 1.088542 13 H 2.159487 3.408084 3.893813 3.413711 2.156827 14 H 4.840692 4.592900 3.428380 2.169338 2.664300 15 S 5.191567 4.374998 3.061235 2.724401 3.910895 16 O 6.524560 5.664943 4.289835 3.902096 5.079323 17 O 4.808154 3.645088 2.471087 2.969871 4.324351 18 H 4.382760 3.153058 2.179418 2.989354 4.271663 19 H 4.795059 4.202005 2.907312 2.147920 3.164644 6 7 8 9 10 6 C 0.000000 7 H 4.850470 0.000000 8 H 2.160008 4.745446 0.000000 9 H 3.407061 2.437431 2.479843 0.000000 10 C 4.315656 1.116304 4.684361 2.735252 0.000000 11 C 3.791666 3.955302 5.374071 4.654528 2.885210 12 H 2.155923 5.567197 4.305487 4.978396 4.693703 13 H 1.089184 5.919203 2.486780 4.304473 5.404830 14 H 4.053452 5.018976 5.910794 5.551810 3.971116 15 S 5.002277 3.555455 6.226292 4.992353 2.735977 16 O 6.277991 4.502108 7.577654 6.233393 3.691732 17 O 5.080686 1.982195 5.736537 3.932964 1.423185 18 H 4.831410 1.805877 5.239310 3.318768 1.113836 19 H 4.377134 4.148436 5.863048 4.993746 3.033257 11 12 13 14 15 11 C 0.000000 12 H 2.736264 0.000000 13 H 4.669075 2.481079 0.000000 14 H 1.103648 2.432115 4.743281 0.000000 15 S 1.845215 4.251565 5.946210 2.423835 0.000000 16 O 2.658215 5.257468 7.199282 3.000673 1.465417 17 O 2.736659 5.007712 6.141354 3.696525 1.700730 18 H 3.115335 5.072811 5.898970 4.209259 3.228347 19 H 1.110104 3.361808 5.249704 1.759389 2.449732 16 17 18 19 16 O 0.000000 17 O 2.560432 0.000000 18 H 3.828985 2.058225 0.000000 19 H 2.776411 3.043365 2.848112 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 -3.159689 0.394374 -0.255141 2 6 0 -2.082034 1.259442 -0.049218 3 6 0 -0.803843 0.745735 0.219775 4 6 0 -0.609628 -0.648895 0.269600 5 6 0 -1.697497 -1.511800 0.058693 6 6 0 -2.966693 -0.989944 -0.199112 7 1 0 0.166175 2.704812 0.047825 8 1 0 -4.149328 0.798223 -0.462681 9 1 0 -2.238830 2.336972 -0.099537 10 6 0 0.359014 1.682258 0.451967 11 6 0 0.745169 -1.175236 0.552209 12 1 0 -1.553394 -2.589885 0.102185 13 1 0 -3.808148 -1.662847 -0.358727 14 1 0 0.841758 -2.258425 0.364029 15 16 0 1.978611 -0.303173 -0.507481 16 8 0 3.287560 -0.539005 0.107729 17 8 0 1.558396 1.320114 -0.223156 18 1 0 0.593627 1.776557 1.536723 19 1 0 1.013928 -1.039122 1.620653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3635587 0.6885085 0.5610557 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 339.7393433850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002158 -0.000396 0.002131 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757760345427E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 -0.000892027 -0.000746444 0.000160176 2 6 -0.001643137 0.001285352 0.000418821 3 6 -0.003520918 -0.002292246 -0.001870399 4 6 -0.001178451 -0.001770191 0.000062166 5 6 -0.000234785 -0.000349321 -0.000159597 6 6 -0.000547186 0.000674985 -0.000002012 7 1 0.000375701 0.002041472 0.000646726 8 1 -0.000086198 -0.000005932 0.000122572 9 1 -0.000261212 0.000367328 0.000107322 10 6 0.003674590 -0.001442047 0.004250173 11 6 -0.003793492 -0.000986277 -0.000902266 12 1 -0.000105850 -0.000053575 -0.000059956 13 1 0.000081520 0.000083466 0.000015389 14 1 0.000196574 0.000474495 0.000514856 15 16 -0.002529086 0.000555790 0.002708900 16 8 0.005463003 -0.002040692 -0.000127269 17 8 0.003139072 0.002181047 -0.003894731 18 1 0.001226794 0.001515565 -0.001900069 19 1 0.000635087 0.000507223 -0.000090801 ------------------------------------------------------------------- Cartesian Forces: Max 0.005463003 RMS 0.001746257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007227613 RMS 0.001282233 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 2 3 4 DE= -2.60D-03 DEPred=-2.59D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.4270D+00 6.1088D-01 Trust test= 1.00D+00 RLast= 2.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00888 0.00961 0.01202 0.01567 0.01687 Eigenvalues --- 0.02073 0.02088 0.02104 0.02117 0.02119 Eigenvalues --- 0.02130 0.04323 0.05951 0.06510 0.06722 Eigenvalues --- 0.06884 0.09505 0.10143 0.11927 0.12584 Eigenvalues --- 0.13961 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.19276 0.22000 0.22401 0.23050 0.23549 Eigenvalues --- 0.24604 0.28662 0.30718 0.30898 0.32282 Eigenvalues --- 0.32730 0.32855 0.33173 0.34870 0.34898 Eigenvalues --- 0.34993 0.35005 0.39074 0.40387 0.42494 Eigenvalues --- 0.44262 0.44754 0.45837 0.46057 0.49928 Eigenvalues --- 0.90530 RFO step: Lambda=-9.78609346D-04 EMin= 8.87891448D-03 Quartic linear search produced a step of -0.04164. Iteration 1 RMS(Cart)= 0.02145565 RMS(Int)= 0.00051687 Iteration 2 RMS(Cart)= 0.00063787 RMS(Int)= 0.00017487 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00017487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64027 -0.00099 -0.00002 -0.00180 -0.00181 2.63846 R2 2.64340 0.00040 0.00006 0.00102 0.00113 2.64453 R3 2.05759 -0.00008 0.00001 -0.00030 -0.00029 2.05730 R4 2.65237 -0.00310 -0.00048 -0.00462 -0.00513 2.64724 R5 2.05988 -0.00033 0.00003 -0.00106 -0.00104 2.05884 R6 2.66257 -0.00125 0.00009 -0.00542 -0.00539 2.65718 R7 2.85544 -0.00723 -0.00332 -0.01026 -0.01365 2.84179 R8 2.65407 -0.00081 -0.00006 -0.00136 -0.00144 2.65263 R9 2.79806 -0.00059 -0.00093 0.00380 0.00293 2.80099 R10 2.63863 -0.00065 0.00007 -0.00133 -0.00122 2.63740 R11 2.05705 -0.00007 0.00001 -0.00029 -0.00028 2.05677 R12 2.05826 0.00010 -0.00001 0.00033 0.00033 2.05859 R13 2.10951 -0.00216 0.00013 -0.00680 -0.00667 2.10284 R14 2.68943 -0.00007 -0.00043 0.00269 0.00208 2.69151 R15 2.10484 -0.00219 0.00004 -0.00667 -0.00663 2.09822 R16 2.08559 0.00041 -0.00035 0.00333 0.00298 2.08857 R17 3.48695 -0.00397 -0.00080 -0.00212 -0.00273 3.48422 R18 2.09779 -0.00031 -0.00037 0.00167 0.00130 2.09909 R19 2.76924 -0.00542 0.00014 -0.00582 -0.00568 2.76356 R20 3.21391 -0.00242 -0.00005 -0.00554 -0.00563 3.20829 A1 2.09487 -0.00021 0.00002 -0.00060 -0.00058 2.09429 A2 2.09381 0.00004 -0.00004 0.00010 0.00006 2.09387 A3 2.09450 0.00017 0.00003 0.00050 0.00052 2.09502 A4 2.09907 -0.00001 -0.00014 -0.00094 -0.00116 2.09791 A5 2.08782 0.00033 0.00015 0.00200 0.00219 2.09002 A6 2.09629 -0.00032 -0.00001 -0.00106 -0.00104 2.09525 A7 2.08815 0.00094 0.00032 0.00282 0.00321 2.09135 A8 2.09837 -0.00124 -0.00106 0.00534 0.00458 2.10295 A9 2.09667 0.00030 0.00072 -0.00815 -0.00779 2.08888 A10 2.08986 -0.00021 -0.00015 -0.00015 -0.00030 2.08956 A11 2.07685 0.00081 0.00046 -0.00245 -0.00222 2.07463 A12 2.11646 -0.00060 -0.00031 0.00258 0.00249 2.11895 A13 2.09690 -0.00026 -0.00008 -0.00090 -0.00104 2.09586 A14 2.09434 0.00004 -0.00001 0.00017 0.00019 2.09453 A15 2.09192 0.00022 0.00008 0.00072 0.00083 2.09276 A16 2.09748 -0.00026 0.00003 -0.00016 -0.00012 2.09736 A17 2.09317 0.00018 -0.00003 0.00044 0.00041 2.09357 A18 2.09253 0.00008 -0.00001 -0.00027 -0.00029 2.09225 A19 1.95969 -0.00025 -0.00083 0.00280 0.00203 1.96172 A20 2.00199 -0.00135 -0.00022 -0.01749 -0.01837 1.98361 A21 1.94360 -0.00019 -0.00037 0.00429 0.00406 1.94765 A22 1.77923 0.00039 0.00065 -0.00033 0.00066 1.77989 A23 1.88748 0.00073 0.00067 0.00831 0.00890 1.89639 A24 1.88181 0.00083 0.00025 0.00327 0.00356 1.88537 A25 1.97841 0.00073 0.00008 0.00009 0.00024 1.97865 A26 1.91136 -0.00188 -0.00034 -0.00289 -0.00342 1.90794 A27 1.94082 0.00000 0.00057 -0.00624 -0.00563 1.93519 A28 1.88328 0.00035 0.00071 0.00096 0.00173 1.88501 A29 1.83720 -0.00058 -0.00004 -0.00537 -0.00547 1.83173 A30 1.91023 0.00153 -0.00101 0.01431 0.01334 1.92358 A31 1.85451 -0.00274 0.00304 -0.01523 -0.01217 1.84234 A32 1.76187 -0.00003 0.00043 -0.00364 -0.00371 1.75817 A33 1.87981 0.00040 0.00074 -0.00847 -0.00761 1.87220 A34 2.12987 0.00061 -0.00001 0.00034 -0.00083 2.12904 D1 -0.00452 0.00003 0.00003 -0.00157 -0.00156 -0.00608 D2 3.13602 0.00011 0.00039 -0.00272 -0.00231 3.13371 D3 3.14073 -0.00004 -0.00001 -0.00126 -0.00129 3.13944 D4 -0.00191 0.00004 0.00035 -0.00241 -0.00205 -0.00396 D5 -0.00316 0.00009 0.00024 0.00482 0.00503 0.00187 D6 3.14034 -0.00003 -0.00018 0.00171 0.00154 -3.14131 D7 3.13477 0.00016 0.00028 0.00451 0.00477 3.13954 D8 -0.00492 0.00003 -0.00014 0.00140 0.00127 -0.00365 D9 0.00977 -0.00015 -0.00033 -0.00552 -0.00579 0.00398 D10 -3.13406 0.00037 0.00126 -0.00208 -0.00078 -3.13484 D11 -3.13077 -0.00022 -0.00069 -0.00436 -0.00503 -3.13580 D12 0.00859 0.00029 0.00090 -0.00092 -0.00002 0.00857 D13 -0.00738 0.00015 0.00036 0.00938 0.00967 0.00229 D14 3.13979 0.00036 0.00037 0.01458 0.01479 -3.12860 D15 3.13645 -0.00036 -0.00127 0.00593 0.00468 3.14113 D16 0.00043 -0.00015 -0.00126 0.01114 0.00981 0.01024 D17 -0.34336 -0.00030 -0.00119 0.02494 0.02359 -0.31977 D18 -2.36384 0.00028 -0.00130 0.03523 0.03364 -2.33020 D19 1.77619 0.00034 -0.00118 0.04074 0.03958 1.81576 D20 2.79598 0.00021 0.00041 0.02841 0.02861 2.82459 D21 0.77551 0.00080 0.00031 0.03870 0.03865 0.81416 D22 -1.36766 0.00085 0.00043 0.04421 0.04459 -1.32306 D23 -0.00022 -0.00003 -0.00009 -0.00621 -0.00626 -0.00648 D24 -3.13516 -0.00001 0.00023 -0.00415 -0.00393 -3.13909 D25 3.13566 -0.00024 -0.00010 -0.01156 -0.01153 3.12413 D26 0.00072 -0.00022 0.00022 -0.00950 -0.00920 -0.00848 D27 -2.93153 -0.00053 0.00086 -0.02133 -0.02040 -2.95193 D28 -0.82755 -0.00093 0.00158 -0.02210 -0.02045 -0.84801 D29 1.28582 -0.00028 0.00046 -0.01014 -0.00967 1.27615 D30 0.21573 -0.00032 0.00087 -0.01603 -0.01518 0.20055 D31 2.31971 -0.00072 0.00159 -0.01680 -0.01523 2.30448 D32 -1.85011 -0.00007 0.00047 -0.00484 -0.00445 -1.85455 D33 0.00552 -0.00009 -0.00021 -0.00091 -0.00110 0.00442 D34 -3.13798 0.00003 0.00021 0.00220 0.00239 -3.13559 D35 3.14047 -0.00012 -0.00053 -0.00296 -0.00343 3.13703 D36 -0.00303 0.00001 -0.00011 0.00014 0.00006 -0.00297 D37 -0.56903 -0.00115 0.00038 -0.08466 -0.08427 -0.65330 D38 -2.69126 -0.00039 0.00108 -0.07857 -0.07757 -2.76883 D39 1.60706 -0.00170 -0.00006 -0.08889 -0.08915 1.51791 D40 2.82935 -0.00061 0.00089 -0.03296 -0.03215 2.79720 D41 0.86977 -0.00013 -0.00122 -0.01727 -0.01854 0.85124 D42 -1.29292 -0.00066 0.00123 -0.03405 -0.03287 -1.32579 D43 3.03069 -0.00019 -0.00088 -0.01836 -0.01927 3.01143 D44 0.69757 -0.00038 0.00103 -0.03255 -0.03151 0.66606 D45 -1.26201 0.00010 -0.00108 -0.01686 -0.01790 -1.27991 D46 -0.19687 -0.00023 -0.00008 0.06724 0.06706 -0.12982 D47 -2.13706 0.00267 -0.00392 0.08832 0.08439 -2.05267 Item Value Threshold Converged? Maximum Force 0.007228 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.104594 0.001800 NO RMS Displacement 0.021599 0.001200 NO Predicted change in Energy=-5.174346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883837 -1.001206 -0.264128 2 6 0 1.600328 -1.531023 -0.118124 3 6 0 0.506073 -0.680723 0.086833 4 6 0 0.702008 0.710637 0.140635 5 6 0 1.993588 1.238093 -0.014335 6 6 0 3.079023 0.383604 -0.213162 7 1 0 -0.957892 -2.289621 -0.121131 8 1 0 3.731824 -1.665624 -0.421243 9 1 0 1.451920 -2.609304 -0.165837 10 6 0 -0.877899 -1.244884 0.253560 11 6 0 -0.468248 1.589554 0.375103 12 1 0 2.150892 2.314194 0.028837 13 1 0 4.080698 0.796269 -0.327421 14 1 0 -0.251373 2.661010 0.212414 15 16 0 -1.833315 1.104846 -0.765568 16 8 0 -3.052978 1.651955 -0.172486 17 8 0 -1.865421 -0.575376 -0.524354 18 1 0 -1.203209 -1.222340 1.314924 19 1 0 -0.808161 1.523010 1.430512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396215 0.000000 3 C 2.424798 1.400861 0.000000 4 C 2.802609 2.428780 1.406118 0.000000 5 C 2.422684 2.798826 2.429978 1.403711 0.000000 6 C 1.399426 2.421026 2.800511 2.425350 1.395655 7 H 4.054546 2.668327 2.185177 3.438799 4.600805 8 H 1.088678 2.157145 3.410813 3.891287 3.408608 9 H 2.155464 1.089492 2.162844 3.417353 3.888293 10 C 3.805001 2.522227 1.503813 2.516529 3.805572 11 C 4.284522 3.776278 2.487280 1.482218 2.517107 12 H 3.408066 3.887211 3.417356 2.164060 1.088394 13 H 2.160417 3.407687 3.889866 3.412031 2.156214 14 H 4.844426 4.594691 3.428801 2.172105 2.667576 15 S 5.190224 4.376859 3.063916 2.721116 3.902217 16 O 6.503340 5.638045 4.263270 3.883818 5.065977 17 O 4.775405 3.617969 2.451251 2.947496 4.294269 18 H 4.387054 3.163658 2.173293 2.957230 4.247373 19 H 4.782711 4.186432 2.896399 2.145773 3.165211 6 7 8 9 10 6 C 0.000000 7 H 4.842653 0.000000 8 H 2.160737 4.740557 0.000000 9 H 3.406934 2.431335 2.480671 0.000000 10 C 4.304304 1.112775 4.677812 2.732323 0.000000 11 C 3.792559 3.941320 5.373171 4.648664 2.866466 12 H 2.155729 5.557170 4.305911 4.976675 4.678793 13 H 1.089359 5.912079 2.488260 4.305173 5.393657 14 H 4.056998 5.011903 5.914994 5.551621 3.956038 15 S 4.995639 3.564278 6.226142 4.994733 2.733619 16 O 6.261933 4.464084 7.556570 6.201006 3.647486 17 O 5.046187 1.981119 5.703370 3.907704 1.424286 18 H 4.821993 1.805969 5.250270 3.341561 1.110329 19 H 4.371512 4.119002 5.848749 4.973160 3.008541 11 12 13 14 15 11 C 0.000000 12 H 2.739507 0.000000 13 H 4.670734 2.480961 0.000000 14 H 1.105224 2.434103 4.747160 0.000000 15 S 1.843768 4.238810 5.938245 2.425002 0.000000 16 O 2.642835 5.249700 7.186483 3.002554 1.462412 17 O 2.729109 4.978594 6.105451 3.690823 1.697752 18 H 3.054535 5.040941 5.889971 4.147521 3.184538 19 H 1.110791 3.368480 5.245897 1.757504 2.459384 16 17 18 19 16 O 0.000000 17 O 2.548549 0.000000 18 H 3.727681 2.059134 0.000000 19 H 2.761418 3.056554 2.776036 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 -3.154779 0.398498 -0.244468 2 6 0 -2.077084 1.260901 -0.034104 3 6 0 -0.800876 0.744053 0.223910 4 6 0 -0.605410 -0.647775 0.266070 5 6 0 -1.691079 -1.510011 0.046352 6 6 0 -2.960276 -0.986787 -0.205096 7 1 0 0.167375 2.698498 0.091140 8 1 0 -4.145372 0.804268 -0.442695 9 1 0 -2.231582 2.338683 -0.072957 10 6 0 0.362708 1.666972 0.460014 11 6 0 0.750267 -1.171506 0.557301 12 1 0 -1.545507 -2.588094 0.080231 13 1 0 -3.801541 -1.659037 -0.369581 14 1 0 0.847151 -2.258529 0.382617 15 16 0 1.979758 -0.310464 -0.513418 16 8 0 3.273776 -0.507127 0.138877 17 8 0 1.532950 1.309053 -0.268696 18 1 0 0.630785 1.719451 1.536215 19 1 0 1.007923 -1.029302 1.628398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3763659 0.6915194 0.5647677 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 340.2825150666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000246 -0.000440 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765732275734E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 0.000186684 -0.000212927 -0.000101301 2 6 0.000005068 -0.000366604 -0.000214709 3 6 -0.001657003 -0.001916861 -0.000786047 4 6 -0.001235930 0.001669143 0.000435736 5 6 0.000055782 0.000511677 -0.000081098 6 6 0.000130812 0.000145176 0.000049830 7 1 -0.000241191 0.000340342 0.000410988 8 1 0.000043037 0.000032572 0.000074147 9 1 -0.000081516 -0.000093547 0.000045096 10 6 -0.000085009 -0.001316447 0.003123961 11 6 -0.000947391 0.000027442 -0.001566625 12 1 -0.000035709 0.000039569 -0.000077428 13 1 0.000025562 -0.000036469 -0.000054659 14 1 0.000060801 -0.000312430 0.000450823 15 16 -0.000983603 -0.000640536 0.004277690 16 8 0.001937674 0.000108901 -0.000034190 17 8 0.002391190 0.000964405 -0.004793773 18 1 0.000648467 0.000742429 -0.000303105 19 1 -0.000217726 0.000314166 -0.000855333 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793773 RMS 0.001204356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915175 RMS 0.000608630 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 3 4 5 DE= -7.97D-04 DEPred=-5.17D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.4270D+00 6.5802D-01 Trust test= 1.54D+00 RLast= 2.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00896 0.01200 0.01466 0.01594 Eigenvalues --- 0.02073 0.02088 0.02104 0.02117 0.02119 Eigenvalues --- 0.02130 0.04354 0.06043 0.06580 0.06867 Eigenvalues --- 0.07626 0.09565 0.11509 0.12099 0.12469 Eigenvalues --- 0.13923 0.15999 0.16000 0.16005 0.16019 Eigenvalues --- 0.18927 0.22000 0.22362 0.22913 0.23713 Eigenvalues --- 0.24586 0.27793 0.30821 0.31164 0.32363 Eigenvalues --- 0.32794 0.32888 0.33806 0.34872 0.34899 Eigenvalues --- 0.34994 0.35046 0.37936 0.41090 0.42517 Eigenvalues --- 0.44338 0.44968 0.45840 0.46065 0.54364 Eigenvalues --- 0.91992 RFO step: Lambda=-9.98217295D-04 EMin= 3.19504408D-03 Quartic linear search produced a step of 1.27031. Iteration 1 RMS(Cart)= 0.04891734 RMS(Int)= 0.00867123 Iteration 2 RMS(Cart)= 0.00829971 RMS(Int)= 0.00171392 Iteration 3 RMS(Cart)= 0.00010413 RMS(Int)= 0.00171154 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00171154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 0.00033 -0.00229 0.00183 -0.00028 2.63819 R2 2.64453 0.00045 0.00143 0.00151 0.00339 2.64792 R3 2.05730 0.00000 -0.00037 -0.00002 -0.00039 2.05691 R4 2.64724 0.00027 -0.00652 0.00479 -0.00200 2.64524 R5 2.05884 0.00010 -0.00132 0.00061 -0.00070 2.05814 R6 2.65718 0.00186 -0.00684 0.00843 0.00158 2.65875 R7 2.84179 -0.00130 -0.01733 0.00859 -0.00923 2.83257 R8 2.65263 0.00025 -0.00183 0.00198 -0.00003 2.65260 R9 2.80099 -0.00094 0.00372 0.00096 0.00553 2.80651 R10 2.63740 0.00032 -0.00155 0.00130 0.00002 2.63742 R11 2.05677 0.00003 -0.00035 0.00011 -0.00025 2.05652 R12 2.05859 0.00002 0.00042 0.00010 0.00052 2.05911 R13 2.10284 -0.00044 -0.00847 -0.00239 -0.01087 2.09197 R14 2.69151 0.00089 0.00264 0.00570 0.00665 2.69816 R15 2.09822 -0.00046 -0.00842 -0.00229 -0.01071 2.08751 R16 2.08857 -0.00036 0.00378 -0.00047 0.00331 2.09189 R17 3.48422 -0.00292 -0.00347 -0.00995 -0.01208 3.47214 R18 2.09909 -0.00076 0.00165 -0.00237 -0.00072 2.09837 R19 2.76356 -0.00159 -0.00721 -0.00354 -0.01075 2.75281 R20 3.20829 -0.00081 -0.00715 -0.00459 -0.01246 3.19583 A1 2.09429 0.00015 -0.00074 0.00067 0.00004 2.09433 A2 2.09387 -0.00003 0.00007 0.00057 0.00059 2.09446 A3 2.09502 -0.00013 0.00066 -0.00124 -0.00063 2.09438 A4 2.09791 -0.00011 -0.00147 -0.00094 -0.00304 2.09487 A5 2.09002 0.00013 0.00279 0.00073 0.00383 2.09385 A6 2.09525 -0.00002 -0.00132 0.00020 -0.00080 2.09445 A7 2.09135 -0.00004 0.00408 -0.00054 0.00416 2.09551 A8 2.10295 -0.00006 0.00582 0.00756 0.01598 2.11893 A9 2.08888 0.00010 -0.00990 -0.00696 -0.02021 2.06866 A10 2.08956 -0.00015 -0.00038 -0.00075 -0.00111 2.08844 A11 2.07463 0.00049 -0.00282 0.00176 -0.00294 2.07169 A12 2.11895 -0.00034 0.00316 -0.00104 0.00393 2.12288 A13 2.09586 -0.00009 -0.00132 -0.00032 -0.00208 2.09379 A14 2.09453 0.00002 0.00024 0.00011 0.00056 2.09509 A15 2.09276 0.00008 0.00106 0.00022 0.00150 2.09426 A16 2.09736 0.00024 -0.00015 0.00184 0.00188 2.09924 A17 2.09357 -0.00017 0.00052 -0.00156 -0.00115 2.09243 A18 2.09225 -0.00007 -0.00037 -0.00027 -0.00073 2.09151 A19 1.96172 0.00021 0.00258 0.00748 0.01126 1.97298 A20 1.98361 -0.00141 -0.02334 -0.02724 -0.05662 1.92699 A21 1.94765 0.00007 0.00515 0.00706 0.01297 1.96062 A22 1.77989 0.00038 0.00084 -0.00139 0.00250 1.78239 A23 1.89639 0.00013 0.01131 0.00468 0.01529 1.91167 A24 1.88537 0.00070 0.00452 0.00971 0.01478 1.90015 A25 1.97865 0.00022 0.00031 0.00210 0.00330 1.98196 A26 1.90794 -0.00083 -0.00434 0.00562 -0.00083 1.90711 A27 1.93519 0.00053 -0.00716 -0.00209 -0.00900 1.92619 A28 1.88501 0.00049 0.00220 0.00451 0.00755 1.89256 A29 1.83173 -0.00029 -0.00694 -0.00657 -0.01384 1.81789 A30 1.92358 -0.00009 0.01695 -0.00407 0.01332 1.93690 A31 1.84234 -0.00118 -0.01546 -0.00766 -0.02252 1.81982 A32 1.75817 0.00130 -0.00471 0.01456 0.00355 1.76171 A33 1.87220 0.00066 -0.00967 0.01286 0.00474 1.87694 A34 2.12904 -0.00005 -0.00105 -0.00571 -0.01834 2.11070 D1 -0.00608 -0.00002 -0.00198 -0.00373 -0.00591 -0.01199 D2 3.13371 0.00002 -0.00294 -0.00587 -0.00882 3.12489 D3 3.13944 -0.00004 -0.00164 -0.00260 -0.00441 3.13503 D4 -0.00396 0.00000 -0.00261 -0.00474 -0.00732 -0.01128 D5 0.00187 0.00002 0.00639 0.00162 0.00785 0.00972 D6 -3.14131 0.00004 0.00195 0.00527 0.00730 -3.13401 D7 3.13954 0.00004 0.00606 0.00049 0.00635 -3.13730 D8 -0.00365 0.00006 0.00162 0.00414 0.00580 0.00215 D9 0.00398 -0.00001 -0.00735 0.00204 -0.00478 -0.00080 D10 -3.13484 0.00005 -0.00099 -0.02043 -0.02152 3.12683 D11 -3.13580 -0.00005 -0.00639 0.00419 -0.00188 -3.13767 D12 0.00857 0.00001 -0.00002 -0.01828 -0.01861 -0.01005 D13 0.00229 0.00004 0.01228 0.00173 0.01355 0.01583 D14 -3.12860 -0.00001 0.01879 0.00494 0.02257 -3.10603 D15 3.14113 -0.00003 0.00595 0.02404 0.02986 -3.11219 D16 0.01024 -0.00007 0.01246 0.02725 0.03888 0.04913 D17 -0.31977 -0.00016 0.02997 0.04101 0.06975 -0.25002 D18 -2.33020 0.00015 0.04273 0.05573 0.09592 -2.23428 D19 1.81576 0.00022 0.05027 0.05780 0.10852 1.92428 D20 2.82459 -0.00010 0.03634 0.01857 0.05322 2.87781 D21 0.81416 0.00021 0.04910 0.03329 0.07939 0.89355 D22 -1.32306 0.00029 0.05665 0.03536 0.09199 -1.23107 D23 -0.00648 -0.00003 -0.00795 -0.00384 -0.01163 -0.01811 D24 -3.13909 -0.00007 -0.00499 -0.00537 -0.01039 3.13371 D25 3.12413 0.00002 -0.01465 -0.00711 -0.02096 3.10317 D26 -0.00848 -0.00002 -0.01169 -0.00864 -0.01973 -0.02820 D27 -2.95193 -0.00012 -0.02591 -0.01866 -0.04396 -2.99590 D28 -0.84801 0.00005 -0.02598 -0.00753 -0.03271 -0.88072 D29 1.27615 -0.00027 -0.01228 -0.01023 -0.02244 1.25371 D30 0.20055 -0.00017 -0.01928 -0.01540 -0.03472 0.16583 D31 2.30448 0.00001 -0.01935 -0.00427 -0.02347 2.28101 D32 -1.85455 -0.00031 -0.00565 -0.00697 -0.01320 -1.86775 D33 0.00442 0.00001 -0.00139 0.00218 0.00099 0.00540 D34 -3.13559 -0.00001 0.00304 -0.00146 0.00154 -3.13405 D35 3.13703 0.00004 -0.00436 0.00371 -0.00026 3.13678 D36 -0.00297 0.00002 0.00007 0.00006 0.00030 -0.00268 D37 -0.65330 -0.00110 -0.10705 -0.13090 -0.23635 -0.88965 D38 -2.76883 -0.00088 -0.09854 -0.12505 -0.22343 -2.99226 D39 1.51791 -0.00146 -0.11325 -0.13335 -0.24758 1.27033 D40 2.79720 0.00026 -0.04083 -0.04834 -0.09003 2.70717 D41 0.85124 -0.00057 -0.02355 -0.06533 -0.08944 0.76180 D42 -1.32579 0.00033 -0.04176 -0.03936 -0.08161 -1.40741 D43 3.01143 -0.00051 -0.02447 -0.05635 -0.08102 2.93041 D44 0.66606 0.00021 -0.04003 -0.04680 -0.08687 0.57919 D45 -1.27991 -0.00063 -0.02274 -0.06379 -0.08628 -1.36619 D46 -0.12982 0.00097 0.08518 0.13462 0.21872 0.08890 D47 -2.05267 0.00153 0.10720 0.13310 0.24045 -1.81222 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.277834 0.001800 NO RMS Displacement 0.055151 0.001200 NO Predicted change in Energy=-1.081389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884047 -1.006599 -0.254494 2 6 0 1.601949 -1.537978 -0.103271 3 6 0 0.508838 -0.685515 0.091319 4 6 0 0.700576 0.707603 0.135755 5 6 0 1.989276 1.237181 -0.035018 6 6 0 3.075014 0.381254 -0.225909 7 1 0 -0.974547 -2.280771 -0.070073 8 1 0 3.734605 -1.670112 -0.399661 9 1 0 1.451889 -2.616045 -0.141160 10 6 0 -0.883214 -1.221545 0.238474 11 6 0 -0.473270 1.581327 0.389406 12 1 0 2.143545 2.314144 -0.009122 13 1 0 4.075486 0.794361 -0.351205 14 1 0 -0.257842 2.659680 0.262341 15 16 0 -1.831387 1.120825 -0.759247 16 8 0 -3.042689 1.550692 -0.073678 17 8 0 -1.767619 -0.566847 -0.671377 18 1 0 -1.273168 -1.100961 1.264961 19 1 0 -0.799798 1.492373 1.446988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396069 0.000000 3 C 2.421632 1.399803 0.000000 4 C 2.803271 2.431509 1.406952 0.000000 5 C 2.425558 2.802889 2.429900 1.403696 0.000000 6 C 1.401221 2.422480 2.797121 2.423893 1.395664 7 H 4.067711 2.681637 2.184335 3.432023 4.600159 8 H 1.088472 2.157203 3.408234 3.891725 3.410497 9 H 2.157369 1.089121 2.161096 3.418741 3.891967 10 C 3.805453 2.528429 1.498930 2.498110 3.790953 11 C 4.287604 3.778800 2.488366 1.485142 2.522440 12 H 3.411141 3.891148 3.417647 2.164284 1.088264 13 H 2.161558 3.408762 3.886752 3.410964 2.156000 14 H 4.855943 4.605738 3.436187 2.178347 2.676091 15 S 5.197695 4.391735 3.076196 2.717098 3.890438 16 O 6.457448 5.577940 4.200142 3.842746 5.041870 17 O 4.690967 3.552440 2.403757 2.892693 4.215890 18 H 4.427198 3.213929 2.173839 2.905456 4.219051 19 H 4.765566 4.165900 2.879855 2.141570 3.168659 6 7 8 9 10 6 C 0.000000 7 H 4.848670 0.000000 8 H 2.161794 4.760004 0.000000 9 H 3.409622 2.450520 2.484433 0.000000 10 C 4.295600 1.107025 4.683233 2.746171 0.000000 11 C 3.795933 3.921505 5.375936 4.648190 2.836710 12 H 2.156547 5.553329 4.307933 4.980220 4.660866 13 H 1.089634 5.919316 2.488408 4.307929 5.385193 14 H 4.066637 5.003221 5.926633 5.560510 3.931357 15 S 4.990409 3.574912 6.236898 5.012597 2.716833 16 O 6.230332 4.354002 7.510762 6.129232 3.527899 17 O 4.954637 1.981935 5.618318 3.852996 1.427807 18 H 4.829735 1.806500 5.307795 3.420320 1.104663 19 H 4.364326 4.070458 5.828570 4.946859 2.972005 11 12 13 14 15 11 C 0.000000 12 H 2.746555 0.000000 13 H 4.675361 2.481765 0.000000 14 H 1.106978 2.441259 4.757477 0.000000 15 S 1.837376 4.217438 5.929944 2.426471 0.000000 16 O 2.610996 5.242523 7.163621 3.016311 1.456723 17 O 2.723096 4.902642 6.008101 3.682626 1.691161 18 H 2.932763 4.996014 5.900198 4.022257 3.057018 19 H 1.110412 3.385090 5.243007 1.749203 2.463676 16 17 18 19 16 O 0.000000 17 O 2.543033 0.000000 18 H 3.457517 2.068614 0.000000 19 H 2.710421 3.108784 2.642460 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 -3.147940 0.410965 -0.212526 2 6 0 -2.069544 1.268692 0.011916 3 6 0 -0.793528 0.743142 0.246500 4 6 0 -0.596042 -0.649838 0.257412 5 6 0 -1.680421 -1.507054 0.013147 6 6 0 -2.950472 -0.976264 -0.217314 7 1 0 0.198876 2.688116 0.187073 8 1 0 -4.141145 0.819908 -0.388817 9 1 0 -2.220600 2.347222 0.000059 10 6 0 0.389359 1.635612 0.472477 11 6 0 0.760792 -1.175475 0.554661 12 1 0 -1.533189 -2.585313 0.012835 13 1 0 -3.792096 -1.643874 -0.399709 14 1 0 0.856332 -2.267212 0.398511 15 16 0 1.988308 -0.325708 -0.516343 16 8 0 3.240100 -0.427505 0.221692 17 8 0 1.458584 1.276338 -0.402916 18 1 0 0.752361 1.595577 1.515026 19 1 0 1.003836 -1.032433 1.628664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3965209 0.6971020 0.5721831 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 341.1986741799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000153 -0.000973 -0.000685 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777676716588E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 0.000528998 0.001347391 -0.000174655 2 6 0.000130850 -0.000163927 -0.000438699 3 6 0.001978293 -0.000550723 0.000866280 4 6 -0.000262092 0.003065160 0.001102964 5 6 -0.000399584 0.000248081 0.000179072 6 6 0.000246955 -0.001178406 -0.000068196 7 1 -0.000375737 -0.001892624 0.000453605 8 1 0.000068522 0.000063929 -0.000002463 9 1 0.000081666 -0.000223345 0.000104106 10 6 -0.002009378 -0.000489467 -0.000298599 11 6 0.004618953 0.000711289 -0.001557027 12 1 0.000048260 -0.000035935 -0.000009088 13 1 -0.000120733 -0.000170781 -0.000010143 14 1 0.000093673 -0.001294037 -0.000311633 15 16 0.001015173 -0.002125349 0.001477002 16 8 -0.004908031 0.002895247 0.001934828 17 8 0.000793722 0.000166797 -0.004268126 18 1 -0.000140289 -0.000365125 0.001712601 19 1 -0.001389223 -0.000008176 -0.000691829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908031 RMS 0.001465961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005846091 RMS 0.001000905 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.19D-03 DEPred=-1.08D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 1.4270D+00 1.8451D+00 Trust test= 1.10D+00 RLast= 6.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00912 0.01215 0.01525 0.01660 Eigenvalues --- 0.02074 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02130 0.04411 0.06313 0.06607 0.06916 Eigenvalues --- 0.07716 0.09594 0.11275 0.12134 0.12260 Eigenvalues --- 0.13895 0.15999 0.16000 0.16004 0.16021 Eigenvalues --- 0.17997 0.22000 0.22293 0.22851 0.23881 Eigenvalues --- 0.24584 0.28129 0.30908 0.31385 0.32404 Eigenvalues --- 0.32826 0.32895 0.33996 0.34872 0.34899 Eigenvalues --- 0.34995 0.35042 0.38298 0.41036 0.42438 Eigenvalues --- 0.44542 0.45284 0.45918 0.46043 0.55352 Eigenvalues --- 0.97383 RFO step: Lambda=-5.64300379D-04 EMin= 2.39764714D-03 Quartic linear search produced a step of 0.21417. Iteration 1 RMS(Cart)= 0.03245965 RMS(Int)= 0.00155967 Iteration 2 RMS(Cart)= 0.00161550 RMS(Int)= 0.00082930 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00082930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63819 0.00059 -0.00006 -0.00048 -0.00045 2.63773 R2 2.64792 -0.00109 0.00073 -0.00293 -0.00201 2.64591 R3 2.05691 0.00001 -0.00008 -0.00016 -0.00025 2.05667 R4 2.64524 0.00066 -0.00043 -0.00212 -0.00266 2.64259 R5 2.05814 0.00021 -0.00015 -0.00017 -0.00032 2.05782 R6 2.65875 0.00195 0.00034 0.00232 0.00284 2.66159 R7 2.83257 0.00351 -0.00198 0.00454 0.00252 2.83509 R8 2.65260 -0.00013 -0.00001 -0.00132 -0.00141 2.65119 R9 2.80651 -0.00169 0.00118 -0.00197 -0.00041 2.80610 R10 2.63742 0.00036 0.00000 -0.00057 -0.00046 2.63696 R11 2.05652 -0.00003 -0.00005 -0.00033 -0.00038 2.05614 R12 2.05911 -0.00017 0.00011 -0.00035 -0.00024 2.05887 R13 2.09197 0.00172 -0.00233 0.00135 -0.00098 2.09100 R14 2.69816 0.00258 0.00143 0.00581 0.00667 2.70483 R15 2.08751 0.00160 -0.00229 0.00108 -0.00121 2.08630 R16 2.09189 -0.00121 0.00071 -0.00207 -0.00136 2.09053 R17 3.47214 0.00099 -0.00259 0.00138 -0.00092 3.47122 R18 2.09837 -0.00025 -0.00015 0.00023 0.00007 2.09845 R19 2.75281 0.00585 -0.00230 0.00315 0.00084 2.75365 R20 3.19583 0.00127 -0.00267 -0.00119 -0.00429 3.19154 A1 2.09433 0.00033 0.00001 0.00008 0.00016 2.09449 A2 2.09446 -0.00007 0.00013 0.00037 0.00046 2.09492 A3 2.09438 -0.00026 -0.00014 -0.00045 -0.00062 2.09376 A4 2.09487 0.00002 -0.00065 0.00085 -0.00004 2.09484 A5 2.09385 -0.00011 0.00082 -0.00003 0.00091 2.09476 A6 2.09445 0.00009 -0.00017 -0.00082 -0.00088 2.09358 A7 2.09551 -0.00068 0.00089 -0.00068 0.00040 2.09592 A8 2.11893 0.00044 0.00342 -0.00020 0.00425 2.12317 A9 2.06866 0.00024 -0.00433 0.00065 -0.00516 2.06351 A10 2.08844 0.00003 -0.00024 -0.00111 -0.00129 2.08715 A11 2.07169 -0.00004 -0.00063 0.00550 0.00399 2.07568 A12 2.12288 0.00001 0.00084 -0.00441 -0.00275 2.12013 A13 2.09379 0.00004 -0.00044 0.00093 0.00029 2.09408 A14 2.09509 0.00003 0.00012 -0.00029 -0.00007 2.09502 A15 2.09426 -0.00007 0.00032 -0.00064 -0.00022 2.09404 A16 2.09924 0.00025 0.00040 -0.00010 0.00039 2.09963 A17 2.09243 -0.00024 -0.00025 -0.00046 -0.00075 2.09168 A18 2.09151 -0.00001 -0.00016 0.00056 0.00035 2.09187 A19 1.97298 0.00029 0.00241 0.00132 0.00448 1.97745 A20 1.92699 -0.00028 -0.01213 -0.01119 -0.02584 1.90116 A21 1.96062 -0.00024 0.00278 0.00045 0.00347 1.96409 A22 1.78239 0.00061 0.00054 0.00603 0.00786 1.79026 A23 1.91167 -0.00057 0.00327 -0.00345 -0.00047 1.91121 A24 1.90015 0.00027 0.00317 0.00754 0.01096 1.91111 A25 1.98196 -0.00064 0.00071 -0.00349 -0.00228 1.97968 A26 1.90711 0.00154 -0.00018 0.01543 0.01380 1.92091 A27 1.92619 0.00050 -0.00193 0.00042 -0.00122 1.92497 A28 1.89256 0.00004 0.00162 -0.00063 0.00161 1.89417 A29 1.81789 0.00044 -0.00296 -0.00180 -0.00496 1.81294 A30 1.93690 -0.00205 0.00285 -0.01141 -0.00834 1.92856 A31 1.81982 0.00111 -0.00482 -0.00490 -0.00931 1.81050 A32 1.76171 0.00070 0.00076 0.00595 0.00273 1.76444 A33 1.87694 0.00146 0.00102 0.01405 0.01600 1.89294 A34 2.11070 -0.00064 -0.00393 -0.00500 -0.01429 2.09641 D1 -0.01199 -0.00003 -0.00127 -0.00201 -0.00338 -0.01537 D2 3.12489 0.00001 -0.00189 -0.00237 -0.00432 3.12056 D3 3.13503 -0.00003 -0.00095 -0.00149 -0.00249 3.13254 D4 -0.01128 0.00001 -0.00157 -0.00185 -0.00343 -0.01472 D5 0.00972 -0.00004 0.00168 0.00153 0.00317 0.01289 D6 -3.13401 0.00003 0.00156 0.00108 0.00270 -3.13131 D7 -3.13730 -0.00004 0.00136 0.00101 0.00229 -3.13501 D8 0.00215 0.00003 0.00124 0.00056 0.00181 0.00397 D9 -0.00080 0.00011 -0.00102 0.00105 0.00021 -0.00059 D10 3.12683 -0.00024 -0.00461 -0.01855 -0.02333 3.10350 D11 -3.13767 0.00007 -0.00040 0.00141 0.00115 -3.13653 D12 -0.01005 -0.00027 -0.00399 -0.01819 -0.02239 -0.03244 D13 0.01583 -0.00011 0.00290 0.00038 0.00316 0.01899 D14 -3.10603 -0.00038 0.00483 0.00151 0.00592 -3.10012 D15 -3.11219 0.00022 0.00640 0.01943 0.02583 -3.08637 D16 0.04913 -0.00005 0.00833 0.02056 0.02859 0.07771 D17 -0.25002 0.00043 0.01494 0.01494 0.02943 -0.22059 D18 -2.23428 -0.00031 0.02054 0.01371 0.03326 -2.20102 D19 1.92428 -0.00029 0.02324 0.01170 0.03518 1.95946 D20 2.87781 0.00009 0.01140 -0.00438 0.00635 2.88417 D21 0.89355 -0.00066 0.01700 -0.00561 0.01018 0.90374 D22 -1.23107 -0.00063 0.01970 -0.00761 0.01210 -1.21897 D23 -0.01811 0.00003 -0.00249 -0.00088 -0.00337 -0.02147 D24 3.13371 -0.00005 -0.00222 -0.00116 -0.00344 3.13028 D25 3.10317 0.00031 -0.00449 -0.00192 -0.00612 3.09704 D26 -0.02820 0.00023 -0.00422 -0.00221 -0.00619 -0.03439 D27 -2.99590 0.00031 -0.00942 0.00879 -0.00024 -2.99614 D28 -0.88072 0.00104 -0.00701 0.01677 0.01033 -0.87038 D29 1.25371 -0.00018 -0.00481 0.01298 0.00824 1.26195 D30 0.16583 0.00003 -0.00744 0.00990 0.00256 0.16838 D31 2.28101 0.00077 -0.00503 0.01788 0.01313 2.29414 D32 -1.86775 -0.00045 -0.00283 0.01409 0.01104 -1.85672 D33 0.00540 0.00005 0.00021 -0.00007 0.00024 0.00564 D34 -3.13405 -0.00003 0.00033 0.00037 0.00071 -3.13334 D35 3.13678 0.00013 -0.00005 0.00022 0.00031 3.13709 D36 -0.00268 0.00005 0.00006 0.00066 0.00078 -0.00190 D37 -0.88965 -0.00009 -0.05062 -0.06601 -0.11570 -1.00535 D38 -2.99226 -0.00064 -0.04785 -0.06568 -0.11318 -3.10544 D39 1.27033 -0.00040 -0.05303 -0.06773 -0.12107 1.14926 D40 2.70717 0.00083 -0.01928 -0.05277 -0.07258 2.63459 D41 0.76180 -0.00133 -0.01916 -0.06847 -0.08786 0.67394 D42 -1.40741 0.00105 -0.01748 -0.04760 -0.06537 -1.47278 D43 2.93041 -0.00110 -0.01735 -0.06330 -0.08065 2.84976 D44 0.57919 0.00051 -0.01860 -0.05620 -0.07480 0.50439 D45 -1.36619 -0.00165 -0.01848 -0.07190 -0.09008 -1.45627 D46 0.08890 0.00193 0.04684 0.09406 0.14022 0.22912 D47 -1.81222 -0.00002 0.05150 0.09264 0.14427 -1.66795 Item Value Threshold Converged? Maximum Force 0.005846 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.185950 0.001800 NO RMS Displacement 0.032461 0.001200 NO Predicted change in Energy=-4.164235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884732 -1.008653 -0.241370 2 6 0 1.602882 -1.539688 -0.089052 3 6 0 0.509947 -0.687388 0.096936 4 6 0 0.700357 0.707703 0.131636 5 6 0 1.988240 1.235588 -0.044324 6 6 0 3.074282 0.378534 -0.226443 7 1 0 -0.981674 -2.279140 -0.075663 8 1 0 3.736535 -1.672232 -0.377678 9 1 0 1.452525 -2.617759 -0.120258 10 6 0 -0.889084 -1.215852 0.216238 11 6 0 -0.469903 1.586303 0.383740 12 1 0 2.142104 2.312613 -0.029403 13 1 0 4.074654 0.790486 -0.355185 14 1 0 -0.249778 2.661881 0.247779 15 16 0 -1.854112 1.128015 -0.733446 16 8 0 -3.044828 1.489566 0.024722 17 8 0 -1.718468 -0.555377 -0.745332 18 1 0 -1.310635 -1.072911 1.226546 19 1 0 -0.786081 1.511377 1.445587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395829 0.000000 3 C 2.420178 1.398396 0.000000 4 C 2.802945 2.431876 1.408453 0.000000 5 C 2.424694 2.802260 2.429638 1.402949 0.000000 6 C 1.400157 2.421460 2.795814 2.423240 1.395419 7 H 4.073167 2.688289 2.188241 3.434157 4.601596 8 H 1.088341 2.157162 3.406764 3.891255 3.409264 9 H 2.157570 1.088953 2.159156 3.418758 3.891149 10 C 3.807101 2.531395 1.500265 2.496707 3.788990 11 C 4.286972 3.780448 2.492395 1.484925 2.519664 12 H 3.409873 3.890314 3.417587 2.163401 1.088062 13 H 2.160039 3.407374 3.885313 3.410238 2.155892 14 H 4.851519 4.604235 3.437665 2.176019 2.669899 15 S 5.221506 4.413920 3.094188 2.729532 3.905142 16 O 6.439843 5.548921 4.169025 3.827421 5.039946 17 O 4.652837 3.525754 2.385934 2.866210 4.175962 18 H 4.445223 3.230675 2.176963 2.900604 4.222186 19 H 4.761432 4.167884 2.886714 2.140527 3.161131 6 7 8 9 10 6 C 0.000000 7 H 4.851468 0.000000 8 H 2.160346 4.766659 0.000000 9 H 3.408686 2.458043 2.485354 0.000000 10 C 4.294915 1.106508 4.685868 2.749855 0.000000 11 C 3.793715 3.926144 5.375121 4.650148 2.838281 12 H 2.156025 5.553767 4.306100 4.979191 4.658165 13 H 1.089506 5.921756 2.485923 4.306610 5.384293 14 H 4.060533 5.005395 5.921691 5.559486 3.930206 15 S 5.010772 3.578063 6.262850 5.033951 2.706823 16 O 6.224225 4.297653 7.493048 6.092398 3.464563 17 O 4.910386 1.990649 5.580286 3.833971 1.431336 18 H 4.842041 1.805257 5.329788 3.440274 1.104021 19 H 4.356767 4.089068 5.823548 4.951059 2.993273 11 12 13 14 15 11 C 0.000000 12 H 2.742407 0.000000 13 H 4.672508 2.481482 0.000000 14 H 1.106260 2.433087 4.750410 0.000000 15 S 1.836891 4.227137 5.950401 2.426816 0.000000 16 O 2.601632 5.252104 7.163803 3.039142 1.457170 17 O 2.724062 4.862298 5.960187 3.673428 1.688890 18 H 2.913514 4.996057 5.914005 4.004007 2.996834 19 H 1.110450 3.375180 5.233470 1.745287 2.456795 16 17 18 19 16 O 0.000000 17 O 2.556170 0.000000 18 H 3.319351 2.079056 0.000000 19 H 2.668571 3.152926 2.646068 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 -3.149088 0.419281 -0.183322 2 6 0 -2.067600 1.271712 0.044898 3 6 0 -0.791426 0.741278 0.258281 4 6 0 -0.595007 -0.653339 0.244066 5 6 0 -1.682256 -1.503423 -0.007956 6 6 0 -2.953248 -0.966703 -0.217013 7 1 0 0.214548 2.683772 0.202326 8 1 0 -4.143846 0.831685 -0.341012 9 1 0 -2.216126 2.350467 0.051651 10 6 0 0.404662 1.624377 0.459037 11 6 0 0.760164 -1.190746 0.526391 12 1 0 -1.536767 -2.581466 -0.031106 13 1 0 -3.797555 -1.629172 -0.404903 14 1 0 0.847296 -2.279287 0.349480 15 16 0 2.008151 -0.329184 -0.510144 16 8 0 3.222630 -0.384291 0.293191 17 8 0 1.418748 1.253241 -0.480437 18 1 0 0.810508 1.560520 1.483767 19 1 0 1.003293 -1.075786 1.603783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4079480 0.6971214 0.5736308 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 341.4372026511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000403 -0.000212 -0.000136 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782885988375E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 0.001065605 0.000834350 -0.000198442 2 6 -0.000038119 -0.000907237 -0.000273875 3 6 0.000808933 0.000426422 0.000711939 4 6 -0.000573110 0.002103193 0.001188206 5 6 -0.000377720 0.000708732 0.000354750 6 6 0.000876342 -0.000853466 -0.000070230 7 1 -0.000372890 -0.001404645 0.000205157 8 1 0.000100637 -0.000086789 -0.000055409 9 1 0.000174044 -0.000373114 0.000105874 10 6 -0.000952274 0.000016467 -0.001395374 11 6 0.004544533 0.000568609 -0.000942342 12 1 0.000123178 0.000094209 -0.000001043 13 1 -0.000047429 -0.000034916 -0.000038239 14 1 0.000052525 -0.000874017 -0.000774961 15 16 0.001434569 -0.002136774 -0.000642745 16 8 -0.005176174 0.002159036 0.002458674 17 8 0.000146377 0.000388881 -0.001856404 18 1 -0.000531174 -0.000403294 0.001389213 19 1 -0.001257851 -0.000225647 -0.000164748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176174 RMS 0.001278771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006044625 RMS 0.000910438 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 Update second derivatives using D2CorX and points 6 7 DE= -5.21D-04 DEPred=-4.16D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0709D+00 Trust test= 1.25D+00 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00936 0.01242 0.01537 0.01702 Eigenvalues --- 0.02071 0.02088 0.02105 0.02117 0.02119 Eigenvalues --- 0.02130 0.04326 0.06208 0.06526 0.06955 Eigenvalues --- 0.07173 0.09595 0.10831 0.11274 0.12073 Eigenvalues --- 0.13923 0.15999 0.16000 0.16010 0.16029 Eigenvalues --- 0.17464 0.21999 0.22252 0.22851 0.23767 Eigenvalues --- 0.24602 0.28467 0.30352 0.31056 0.32280 Eigenvalues --- 0.32735 0.32902 0.33473 0.34876 0.34903 Eigenvalues --- 0.34995 0.35028 0.38286 0.41008 0.42353 Eigenvalues --- 0.44226 0.45094 0.45837 0.46131 0.52665 Eigenvalues --- 0.89190 RFO step: Lambda=-4.48476076D-04 EMin= 2.27492436D-03 Quartic linear search produced a step of 0.65319. Iteration 1 RMS(Cart)= 0.03870682 RMS(Int)= 0.00138912 Iteration 2 RMS(Cart)= 0.00144995 RMS(Int)= 0.00075504 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00075504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63773 0.00127 -0.00030 0.00277 0.00258 2.64031 R2 2.64591 -0.00023 -0.00131 -0.00096 -0.00209 2.64382 R3 2.05667 0.00014 -0.00016 0.00057 0.00041 2.05707 R4 2.64259 0.00152 -0.00174 0.00254 0.00071 2.64330 R5 2.05782 0.00034 -0.00021 0.00100 0.00080 2.05862 R6 2.66159 0.00132 0.00185 0.00284 0.00486 2.66645 R7 2.83509 0.00280 0.00165 0.00436 0.00621 2.84130 R8 2.65119 0.00058 -0.00092 0.00151 0.00049 2.65168 R9 2.80610 -0.00127 -0.00027 -0.00370 -0.00382 2.80228 R10 2.63696 0.00108 -0.00030 0.00261 0.00240 2.63936 R11 2.05614 0.00011 -0.00025 0.00045 0.00020 2.05634 R12 2.05887 -0.00005 -0.00016 -0.00004 -0.00020 2.05867 R13 2.09100 0.00133 -0.00064 0.00353 0.00289 2.09389 R14 2.70483 0.00136 0.00436 0.00110 0.00538 2.71022 R15 2.08630 0.00142 -0.00079 0.00417 0.00338 2.08968 R16 2.09053 -0.00074 -0.00089 -0.00219 -0.00308 2.08745 R17 3.47122 0.00180 -0.00060 0.00675 0.00595 3.47718 R18 2.09845 0.00022 0.00005 0.00151 0.00156 2.10000 R19 2.75365 0.00604 0.00055 0.00785 0.00840 2.76205 R20 3.19154 0.00058 -0.00280 -0.00102 -0.00416 3.18738 A1 2.09449 0.00016 0.00010 -0.00035 -0.00017 2.09432 A2 2.09492 -0.00008 0.00030 -0.00032 -0.00006 2.09486 A3 2.09376 -0.00007 -0.00041 0.00068 0.00023 2.09399 A4 2.09484 -0.00004 -0.00002 0.00148 0.00125 2.09609 A5 2.09476 -0.00019 0.00059 -0.00220 -0.00150 2.09326 A6 2.09358 0.00023 -0.00057 0.00073 0.00026 2.09384 A7 2.09592 -0.00043 0.00026 -0.00126 -0.00091 2.09501 A8 2.12317 0.00035 0.00278 -0.00590 -0.00227 2.12091 A9 2.06351 0.00008 -0.00337 0.00718 0.00261 2.06612 A10 2.08715 0.00010 -0.00085 -0.00110 -0.00178 2.08537 A11 2.07568 -0.00035 0.00261 0.00680 0.00835 2.08403 A12 2.12013 0.00025 -0.00180 -0.00569 -0.00658 2.11355 A13 2.09408 0.00008 0.00019 0.00194 0.00191 2.09599 A14 2.09502 0.00007 -0.00005 -0.00006 0.00001 2.09503 A15 2.09404 -0.00015 -0.00014 -0.00187 -0.00190 2.09214 A16 2.09963 0.00013 0.00025 -0.00065 -0.00032 2.09931 A17 2.09168 -0.00009 -0.00049 0.00057 0.00005 2.09173 A18 2.09187 -0.00005 0.00023 0.00008 0.00028 2.09214 A19 1.97745 0.00024 0.00293 -0.00176 0.00184 1.97930 A20 1.90116 0.00046 -0.01688 0.00966 -0.00887 1.89229 A21 1.96409 -0.00013 0.00226 -0.00113 0.00123 1.96532 A22 1.79026 0.00023 0.00514 0.00184 0.00785 1.79810 A23 1.91121 -0.00048 -0.00030 -0.00781 -0.00828 1.90293 A24 1.91111 -0.00029 0.00716 -0.00025 0.00710 1.91821 A25 1.97968 -0.00057 -0.00149 -0.00488 -0.00574 1.97394 A26 1.92091 0.00170 0.00901 0.01875 0.02569 1.94659 A27 1.92497 0.00020 -0.00080 0.00267 0.00253 1.92750 A28 1.89417 -0.00021 0.00105 -0.00607 -0.00412 1.89005 A29 1.81294 0.00063 -0.00324 0.00583 0.00225 1.81519 A30 1.92856 -0.00193 -0.00545 -0.01820 -0.02341 1.90515 A31 1.81050 0.00115 -0.00608 0.00057 -0.00504 1.80547 A32 1.76444 -0.00002 0.00178 0.00565 0.00298 1.76743 A33 1.89294 0.00100 0.01045 0.01048 0.02186 1.91480 A34 2.09641 -0.00027 -0.00933 0.00305 -0.01038 2.08603 D1 -0.01537 -0.00002 -0.00221 0.00222 -0.00006 -0.01543 D2 3.12056 0.00003 -0.00282 0.00497 0.00207 3.12263 D3 3.13254 0.00000 -0.00163 0.00152 -0.00013 3.13241 D4 -0.01472 0.00004 -0.00224 0.00426 0.00199 -0.01272 D5 0.01289 -0.00004 0.00207 -0.00075 0.00132 0.01421 D6 -3.13131 0.00004 0.00176 -0.00026 0.00156 -3.12976 D7 -3.13501 -0.00006 0.00149 -0.00005 0.00139 -3.13362 D8 0.00397 0.00003 0.00119 0.00044 0.00163 0.00560 D9 -0.00059 0.00008 0.00014 -0.00159 -0.00137 -0.00196 D10 3.10350 -0.00017 -0.01524 -0.00089 -0.01631 3.08718 D11 -3.13653 0.00003 0.00075 -0.00432 -0.00349 -3.14002 D12 -0.03244 -0.00022 -0.01462 -0.00362 -0.01843 -0.05087 D13 0.01899 -0.00008 0.00206 -0.00056 0.00150 0.02050 D14 -3.10012 -0.00033 0.00386 -0.00135 0.00224 -3.09788 D15 -3.08637 0.00015 0.01687 -0.00096 0.01608 -3.07028 D16 0.07771 -0.00010 0.01867 -0.00175 0.01682 0.09453 D17 -0.22059 0.00027 0.01922 -0.01642 0.00258 -0.21801 D18 -2.20102 -0.00043 0.02173 -0.02367 -0.00255 -2.20358 D19 1.95946 -0.00030 0.02298 -0.02935 -0.00615 1.95331 D20 2.88417 0.00001 0.00415 -0.01591 -0.01219 2.87198 D21 0.90374 -0.00068 0.00665 -0.02315 -0.01732 0.88641 D22 -1.21897 -0.00055 0.00791 -0.02883 -0.02092 -1.23989 D23 -0.02147 0.00001 -0.00220 0.00201 -0.00027 -0.02174 D24 3.13028 -0.00005 -0.00224 0.00088 -0.00145 3.12883 D25 3.09704 0.00026 -0.00400 0.00299 -0.00082 3.09622 D26 -0.03439 0.00020 -0.00404 0.00186 -0.00200 -0.03639 D27 -2.99614 0.00052 -0.00016 0.03632 0.03669 -2.95945 D28 -0.87038 0.00110 0.00675 0.03886 0.04635 -0.82404 D29 1.26195 -0.00005 0.00538 0.03027 0.03577 1.29772 D30 0.16838 0.00026 0.00167 0.03545 0.03737 0.20575 D31 2.29414 0.00085 0.00858 0.03799 0.04703 2.34117 D32 -1.85672 -0.00031 0.00721 0.02940 0.03646 -1.82026 D33 0.00564 0.00005 0.00016 -0.00137 -0.00114 0.00451 D34 -3.13334 -0.00004 0.00046 -0.00187 -0.00137 -3.13471 D35 3.13709 0.00011 0.00020 -0.00023 0.00005 3.13713 D36 -0.00190 0.00002 0.00051 -0.00073 -0.00019 -0.00209 D37 -1.00535 0.00022 -0.07557 0.00400 -0.07074 -1.07610 D38 -3.10544 -0.00038 -0.07393 0.00062 -0.07289 3.10486 D39 1.14926 0.00017 -0.07908 0.00872 -0.07045 1.07881 D40 2.63459 0.00038 -0.04741 -0.03363 -0.08165 2.55295 D41 0.67394 -0.00105 -0.05739 -0.04703 -0.10461 0.56933 D42 -1.47278 0.00065 -0.04270 -0.03146 -0.07454 -1.54731 D43 2.84976 -0.00078 -0.05268 -0.04487 -0.09750 2.75225 D44 0.50439 0.00027 -0.04886 -0.03744 -0.08610 0.41828 D45 -1.45627 -0.00116 -0.05884 -0.05084 -0.10907 -1.56534 D46 0.22912 0.00122 0.09159 0.02946 0.12040 0.34952 D47 -1.66795 -0.00036 0.09424 0.02312 0.11755 -1.55040 Item Value Threshold Converged? Maximum Force 0.006045 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.245851 0.001800 NO RMS Displacement 0.038457 0.001200 NO Predicted change in Energy=-3.923204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888231 -1.010802 -0.223330 2 6 0 1.603507 -1.540362 -0.077741 3 6 0 0.508440 -0.687180 0.093935 4 6 0 0.699788 0.710515 0.122768 5 6 0 1.990417 1.234514 -0.046644 6 6 0 3.078396 0.375247 -0.216044 7 1 0 -0.983464 -2.281893 -0.113668 8 1 0 3.740708 -1.676102 -0.348281 9 1 0 1.454337 -2.619217 -0.101309 10 6 0 -0.895246 -1.218356 0.184414 11 6 0 -0.462665 1.599775 0.361337 12 1 0 2.146548 2.311385 -0.037881 13 1 0 4.079732 0.785789 -0.340837 14 1 0 -0.236417 2.666123 0.182655 15 16 0 -1.898831 1.130271 -0.688782 16 8 0 -3.051905 1.438613 0.154821 17 8 0 -1.699675 -0.541492 -0.791104 18 1 0 -1.334880 -1.088279 1.190703 19 1 0 -0.765327 1.564520 1.430019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397193 0.000000 3 C 2.422559 1.398772 0.000000 4 C 2.805708 2.433795 1.411027 0.000000 5 C 2.424609 2.801892 2.430828 1.403210 0.000000 6 C 1.399052 2.421566 2.798126 2.425897 1.396687 7 H 4.076485 2.691390 2.193625 3.441475 4.605821 8 H 1.088556 2.158529 3.408970 3.894230 3.409720 9 H 2.158227 1.089374 2.160002 3.421501 3.891222 10 C 3.811041 2.533018 1.503553 2.503693 3.794339 11 C 4.287827 3.784484 2.498943 1.482902 2.513460 12 H 3.409019 3.890043 3.419380 2.163725 1.088166 13 H 2.158986 3.407622 3.887517 3.412421 2.157114 14 H 4.842316 4.598656 3.436178 2.168978 2.657230 15 S 5.264675 4.446574 3.116204 2.754565 3.943280 16 O 6.436447 5.531838 4.147139 3.821826 5.050471 17 O 4.646666 3.523867 2.383337 2.856590 4.162355 18 H 4.454229 3.232251 2.182111 2.918222 4.240754 19 H 4.765956 4.186288 2.911659 2.141213 3.143814 6 7 8 9 10 6 C 0.000000 7 H 4.854852 0.000000 8 H 2.159671 4.768630 0.000000 9 H 3.408452 2.461060 2.485549 0.000000 10 C 4.299973 1.108038 4.688856 2.750380 0.000000 11 C 3.791036 3.945151 5.376177 4.657128 2.856623 12 H 2.156088 5.558860 4.305549 4.979359 4.664868 13 H 1.089399 5.924376 2.485136 4.306290 5.389146 14 H 4.049081 5.012859 5.912219 5.556447 3.939953 15 S 5.056316 3.579318 6.308413 5.064338 2.699204 16 O 6.232887 4.265290 7.489603 6.069415 3.422212 17 O 4.899089 2.000218 5.575052 3.839342 1.434185 18 H 4.857762 1.802663 5.336254 3.434064 1.105810 19 H 4.347195 4.150356 5.828237 4.977503 3.051690 11 12 13 14 15 11 C 0.000000 12 H 2.733817 0.000000 13 H 4.667869 2.481215 0.000000 14 H 1.104632 2.419297 4.736965 0.000000 15 S 1.840042 4.264245 5.998578 2.425255 0.000000 16 O 2.602457 5.274730 7.178586 3.071567 1.461616 17 O 2.728249 4.847647 5.946929 3.657612 1.686691 18 H 2.945207 5.018711 5.930916 4.039593 2.961836 19 H 1.111274 3.345378 5.216987 1.746194 2.441868 16 17 18 19 16 O 0.000000 17 O 2.577618 0.000000 18 H 3.225897 2.087968 0.000000 19 H 2.621149 3.200263 2.723785 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 -3.158405 0.429709 -0.146976 2 6 0 -2.068525 1.275370 0.074758 3 6 0 -0.789840 0.738484 0.257190 4 6 0 -0.598719 -0.659042 0.219939 5 6 0 -1.695072 -1.499709 -0.025596 6 6 0 -2.968640 -0.955190 -0.205205 7 1 0 0.223294 2.682573 0.179278 8 1 0 -4.154384 0.848293 -0.280270 9 1 0 -2.214592 2.354557 0.102264 10 6 0 0.415759 1.620343 0.429021 11 6 0 0.752559 -1.216053 0.470508 12 1 0 -1.555800 -2.578088 -0.068094 13 1 0 -3.818368 -1.611609 -0.389235 14 1 0 0.827067 -2.293442 0.238359 15 16 0 2.039900 -0.326335 -0.497433 16 8 0 3.207830 -0.357928 0.380784 17 8 0 1.401284 1.234239 -0.538734 18 1 0 0.844090 1.561131 1.446785 19 1 0 1.002683 -1.156012 1.551601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4155087 0.6930173 0.5710427 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 341.2302578721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001132 0.000347 0.000548 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787239101077E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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 0.000131842 0.000106553 0.000046210 2 6 -0.000031444 -0.000271806 0.000041268 3 6 -0.000432843 0.001016490 -0.000052468 4 6 -0.000244648 -0.000683933 0.000521004 5 6 0.000095041 -0.000012173 0.000272039 6 6 0.000081975 -0.000100669 0.000078997 7 1 -0.000160859 -0.000007397 -0.000230184 8 1 -0.000086593 -0.000072291 -0.000050481 9 1 0.000138880 -0.000062212 -0.000018783 10 6 0.000731840 0.000442847 -0.001022111 11 6 0.001350451 0.000137249 0.000016447 12 1 0.000103230 0.000013241 0.000016517 13 1 -0.000084983 0.000081288 -0.000017471 14 1 -0.000003832 0.000072221 -0.000933092 15 16 0.000536546 -0.001164354 -0.001409695 16 8 -0.001613892 0.000111973 0.001151982 17 8 -0.000012918 0.000660340 0.001042785 18 1 -0.000297533 -0.000019355 0.000145120 19 1 -0.000200260 -0.000248012 0.000401915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613892 RMS 0.000535511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961719 RMS 0.000329976 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= -4.35D-04 DEPred=-3.92D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.4000D+00 9.9496D-01 Trust test= 1.11D+00 RLast= 3.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00876 0.01193 0.01515 0.01642 Eigenvalues --- 0.02073 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02129 0.04200 0.06085 0.06411 0.07011 Eigenvalues --- 0.07230 0.09718 0.10932 0.11404 0.12084 Eigenvalues --- 0.13961 0.15997 0.16000 0.16011 0.16024 Eigenvalues --- 0.17183 0.21999 0.22106 0.22828 0.23808 Eigenvalues --- 0.24593 0.27893 0.30461 0.31248 0.32188 Eigenvalues --- 0.32765 0.32892 0.33655 0.34875 0.34903 Eigenvalues --- 0.34994 0.35027 0.38234 0.41081 0.42315 Eigenvalues --- 0.44959 0.45111 0.45848 0.46111 0.53767 Eigenvalues --- 0.85932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.06577202D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41566 -0.41566 Iteration 1 RMS(Cart)= 0.02977610 RMS(Int)= 0.00064787 Iteration 2 RMS(Cart)= 0.00071002 RMS(Int)= 0.00032443 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00032443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64031 0.00003 0.00107 -0.00088 0.00025 2.64056 R2 2.64382 -0.00003 -0.00087 -0.00062 -0.00139 2.64244 R3 2.05707 -0.00002 0.00017 -0.00021 -0.00004 2.05704 R4 2.64330 0.00031 0.00030 0.00025 0.00050 2.64380 R5 2.05862 0.00004 0.00033 -0.00007 0.00026 2.05888 R6 2.66645 -0.00076 0.00202 -0.00187 0.00014 2.66659 R7 2.84130 -0.00027 0.00258 -0.00311 -0.00036 2.84094 R8 2.65168 0.00016 0.00020 0.00021 0.00036 2.65204 R9 2.80228 -0.00024 -0.00159 0.00061 -0.00104 2.80124 R10 2.63936 0.00000 0.00100 -0.00086 0.00017 2.63953 R11 2.05634 0.00003 0.00008 -0.00001 0.00007 2.05641 R12 2.05867 -0.00005 -0.00008 -0.00022 -0.00030 2.05836 R13 2.09389 0.00008 0.00120 -0.00010 0.00110 2.09499 R14 2.71022 -0.00073 0.00224 -0.00324 -0.00087 2.70934 R15 2.08968 0.00025 0.00141 0.00047 0.00188 2.09155 R16 2.08745 0.00022 -0.00128 0.00115 -0.00013 2.08732 R17 3.47718 0.00090 0.00248 0.00355 0.00582 3.48300 R18 2.10000 0.00045 0.00065 0.00151 0.00215 2.10216 R19 2.76205 0.00196 0.00349 0.00187 0.00536 2.76741 R20 3.18738 -0.00098 -0.00173 -0.00479 -0.00657 3.18081 A1 2.09432 -0.00005 -0.00007 -0.00050 -0.00052 2.09380 A2 2.09486 -0.00008 -0.00003 -0.00061 -0.00066 2.09420 A3 2.09399 0.00014 0.00010 0.00110 0.00118 2.09517 A4 2.09609 -0.00006 0.00052 0.00047 0.00089 2.09698 A5 2.09326 -0.00012 -0.00063 -0.00123 -0.00181 2.09145 A6 2.09384 0.00018 0.00011 0.00076 0.00092 2.09476 A7 2.09501 0.00009 -0.00038 0.00030 -0.00004 2.09497 A8 2.12091 -0.00012 -0.00094 -0.00381 -0.00433 2.11658 A9 2.06612 0.00003 0.00109 0.00378 0.00436 2.07048 A10 2.08537 0.00005 -0.00074 -0.00098 -0.00159 2.08378 A11 2.08403 -0.00027 0.00347 0.00390 0.00671 2.09073 A12 2.11355 0.00022 -0.00273 -0.00298 -0.00518 2.10837 A13 2.09599 0.00000 0.00079 0.00100 0.00167 2.09765 A14 2.09503 0.00010 0.00000 0.00018 0.00024 2.09527 A15 2.09214 -0.00010 -0.00079 -0.00118 -0.00191 2.09023 A16 2.09931 -0.00003 -0.00013 -0.00026 -0.00036 2.09895 A17 2.09173 0.00012 0.00002 0.00100 0.00101 2.09274 A18 2.09214 -0.00009 0.00012 -0.00074 -0.00064 2.09150 A19 1.97930 0.00006 0.00077 -0.00031 0.00068 1.97998 A20 1.89229 0.00064 -0.00369 0.00564 0.00147 1.89375 A21 1.96532 -0.00001 0.00051 0.00113 0.00164 1.96695 A22 1.79810 -0.00027 0.00326 -0.00457 -0.00104 1.79706 A23 1.90293 0.00001 -0.00344 0.00041 -0.00307 1.89986 A24 1.91821 -0.00047 0.00295 -0.00286 0.00014 1.91834 A25 1.97394 -0.00001 -0.00239 -0.00229 -0.00430 1.96964 A26 1.94659 0.00055 0.01068 0.00718 0.01669 1.96328 A27 1.92750 -0.00029 0.00105 -0.00236 -0.00090 1.92660 A28 1.89005 -0.00030 -0.00171 -0.00627 -0.00746 1.88260 A29 1.81519 0.00044 0.00094 0.00498 0.00570 1.82089 A30 1.90515 -0.00043 -0.00973 -0.00159 -0.01116 1.89399 A31 1.80547 0.00025 -0.00209 -0.00023 -0.00208 1.80339 A32 1.76743 -0.00046 0.00124 0.00165 0.00093 1.76835 A33 1.91480 -0.00002 0.00908 -0.00418 0.00529 1.92009 A34 2.08603 0.00027 -0.00432 0.00363 -0.00205 2.08398 D1 -0.01543 -0.00001 -0.00002 0.00125 0.00120 -0.01423 D2 3.12263 0.00000 0.00086 0.00139 0.00221 3.12484 D3 3.13241 0.00002 -0.00005 0.00173 0.00167 3.13407 D4 -0.01272 0.00003 0.00083 0.00186 0.00268 -0.01005 D5 0.01421 -0.00003 0.00055 -0.00155 -0.00099 0.01322 D6 -3.12976 0.00002 0.00065 -0.00010 0.00057 -3.12918 D7 -3.13362 -0.00006 0.00058 -0.00203 -0.00147 -3.13509 D8 0.00560 0.00000 0.00068 -0.00058 0.00010 0.00570 D9 -0.00196 0.00004 -0.00057 0.00049 -0.00007 -0.00203 D10 3.08718 0.00000 -0.00678 0.00674 -0.00012 3.08706 D11 -3.14002 0.00003 -0.00145 0.00036 -0.00107 -3.14109 D12 -0.05087 -0.00001 -0.00766 0.00661 -0.00113 -0.05200 D13 0.02050 -0.00003 0.00063 -0.00195 -0.00130 0.01920 D14 -3.09788 -0.00012 0.00093 0.00078 0.00163 -3.09625 D15 -3.07028 0.00001 0.00669 -0.00778 -0.00099 -3.07127 D16 0.09453 -0.00008 0.00699 -0.00505 0.00193 0.09647 D17 -0.21801 -0.00012 0.00107 -0.01862 -0.01759 -0.23560 D18 -2.20358 -0.00022 -0.00106 -0.01636 -0.01761 -2.22119 D19 1.95331 -0.00006 -0.00256 -0.01741 -0.01988 1.93343 D20 2.87198 -0.00015 -0.00507 -0.01257 -0.01777 2.85420 D21 0.88641 -0.00025 -0.00720 -0.01031 -0.01779 0.86862 D22 -1.23989 -0.00010 -0.00870 -0.01135 -0.02006 -1.25995 D23 -0.02174 -0.00001 -0.00011 0.00166 0.00149 -0.02025 D24 3.12883 -0.00001 -0.00060 0.00208 0.00143 3.13026 D25 3.09622 0.00008 -0.00034 -0.00103 -0.00130 3.09493 D26 -0.03639 0.00008 -0.00083 -0.00061 -0.00136 -0.03775 D27 -2.95945 0.00049 0.01525 0.02767 0.04321 -2.91624 D28 -0.82404 0.00050 0.01926 0.02318 0.04281 -0.78122 D29 1.29772 0.00013 0.01487 0.02441 0.03933 1.33705 D30 0.20575 0.00040 0.01553 0.03042 0.04612 0.25187 D31 2.34117 0.00041 0.01955 0.02593 0.04573 2.38689 D32 -1.82026 0.00004 0.01515 0.02716 0.04225 -1.77802 D33 0.00451 0.00003 -0.00047 0.00008 -0.00036 0.00415 D34 -3.13471 -0.00002 -0.00057 -0.00137 -0.00193 -3.13664 D35 3.13713 0.00004 0.00002 -0.00033 -0.00028 3.13685 D36 -0.00209 -0.00002 -0.00008 -0.00178 -0.00185 -0.00394 D37 -1.07610 0.00014 -0.02941 0.00456 -0.02453 -1.10063 D38 3.10486 -0.00008 -0.03030 0.00469 -0.02546 3.07940 D39 1.07881 0.00025 -0.02929 0.00782 -0.02145 1.05736 D40 2.55295 -0.00040 -0.03394 -0.02728 -0.06148 2.49146 D41 0.56933 -0.00030 -0.04348 -0.02329 -0.06684 0.50249 D42 -1.54731 -0.00026 -0.03098 -0.02978 -0.06097 -1.60828 D43 2.75225 -0.00016 -0.04053 -0.02578 -0.06632 2.68594 D44 0.41828 -0.00011 -0.03579 -0.02796 -0.06360 0.35468 D45 -1.56534 -0.00001 -0.04534 -0.02396 -0.06896 -1.63429 D46 0.34952 0.00000 0.05004 0.01055 0.06031 0.40983 D47 -1.55040 -0.00007 0.04886 0.01145 0.06044 -1.48996 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.176355 0.001800 NO RMS Displacement 0.029741 0.001200 NO Predicted change in Energy=-1.104384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889105 -1.012643 -0.209706 2 6 0 1.601993 -1.539503 -0.074516 3 6 0 0.506068 -0.684694 0.085345 4 6 0 0.698636 0.712932 0.112895 5 6 0 1.992512 1.233160 -0.044511 6 6 0 3.081163 0.372403 -0.202393 7 1 0 -0.982064 -2.280042 -0.150566 8 1 0 3.740782 -1.680341 -0.326911 9 1 0 1.453031 -2.618566 -0.096230 10 6 0 -0.896489 -1.220261 0.163413 11 6 0 -0.458255 1.611415 0.340261 12 1 0 2.151851 2.309600 -0.035588 13 1 0 4.083524 0.782286 -0.319479 14 1 0 -0.230472 2.668926 0.117000 15 16 0 -1.932401 1.128240 -0.654997 16 8 0 -3.052950 1.399026 0.248144 17 8 0 -1.700744 -0.532304 -0.803773 18 1 0 -1.340771 -1.108746 1.170979 19 1 0 -0.742827 1.612180 1.415659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397324 0.000000 3 C 2.423525 1.399038 0.000000 4 C 2.807104 2.434059 1.411099 0.000000 5 C 2.423798 2.800190 2.429926 1.403399 0.000000 6 C 1.398317 2.420677 2.798457 2.427303 1.396779 7 H 4.073788 2.689152 2.194385 3.442682 4.604557 8 H 1.088537 2.158230 3.409493 3.895618 3.409500 9 H 2.157353 1.089513 2.160919 3.422240 3.889667 10 C 3.809599 2.530008 1.503360 2.506833 3.795896 11 C 4.288701 3.787472 2.503401 1.482350 2.509459 12 H 3.407514 3.888373 3.418921 2.164077 1.088205 13 H 2.158809 3.407155 3.887686 3.413096 2.156670 14 H 4.836573 4.594070 3.433694 2.165448 2.651257 15 S 5.294203 4.466067 3.127454 2.772092 3.973493 16 O 6.429136 5.514305 4.127348 3.816204 5.056663 17 O 4.652995 3.529071 2.384066 2.854456 4.163350 18 H 4.450548 3.224387 2.183858 2.932104 4.251201 19 H 4.766805 4.201417 2.933446 2.140947 3.123753 6 7 8 9 10 6 C 0.000000 7 H 4.852624 0.000000 8 H 2.159713 4.764033 0.000000 9 H 3.407048 2.459114 2.483401 0.000000 10 C 4.300244 1.108622 4.685763 2.746437 0.000000 11 C 3.789076 3.957111 5.377052 4.662218 2.870838 12 H 2.155035 5.558728 4.304555 4.977835 4.668179 13 H 1.089239 5.921703 2.486375 4.305244 5.389240 14 H 4.042642 5.012860 5.906271 5.553127 3.946075 15 S 5.090380 3.574071 6.338831 5.080544 2.694136 16 O 6.235726 4.240647 7.481175 6.046776 3.393843 17 O 4.903753 1.999443 5.581720 3.847000 1.433723 18 H 4.861424 1.801968 5.328468 3.419167 1.106802 19 H 4.333363 4.202343 5.829236 5.000681 3.100718 11 12 13 14 15 11 C 0.000000 12 H 2.727889 0.000000 13 H 4.663739 2.478838 0.000000 14 H 1.104563 2.414096 4.728687 0.000000 15 S 1.843124 4.296556 6.035198 2.422035 0.000000 16 O 2.605002 5.291465 7.185529 3.097777 1.464452 17 O 2.729125 4.848610 5.951508 3.641071 1.683213 18 H 2.977953 5.033816 5.934681 4.076081 2.947597 19 H 1.112413 3.312352 5.195488 1.750924 2.436576 16 17 18 19 16 O 0.000000 17 O 2.581671 0.000000 18 H 3.173658 2.088424 0.000000 19 H 2.597151 3.231454 2.796577 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 -3.163935 0.439898 -0.121567 2 6 0 -2.066334 1.278695 0.088682 3 6 0 -0.786981 0.735282 0.247632 4 6 0 -0.602396 -0.662825 0.198361 5 6 0 -1.707751 -1.495730 -0.033988 6 6 0 -2.981717 -0.944786 -0.190390 7 1 0 0.229652 2.677422 0.148252 8 1 0 -4.159228 0.865068 -0.237908 9 1 0 -2.208559 2.358230 0.126291 10 6 0 0.420936 1.616212 0.405713 11 6 0 0.745709 -1.236133 0.424843 12 1 0 -1.575921 -2.574733 -0.084629 13 1 0 -3.836326 -1.596927 -0.365885 14 1 0 0.812044 -2.301487 0.140801 15 16 0 2.061948 -0.324519 -0.488162 16 8 0 3.192468 -0.342213 0.442554 17 8 0 1.401576 1.221932 -0.563023 18 1 0 0.854893 1.567526 1.422730 19 1 0 0.994734 -1.224220 1.508959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4223472 0.6902957 0.5691463 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 341.1401054368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000890 0.000505 0.000872 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788691531098E-01 A.U. after 15 cycles NFock= 14 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 -0.000081483 -0.000447233 0.000059542 2 6 0.000106144 -0.000235969 0.000092307 3 6 -0.000555255 0.000933032 -0.000204101 4 6 -0.000400729 -0.001235563 0.000299819 5 6 0.000335239 0.000072477 0.000192288 6 6 -0.000018070 0.000411400 -0.000027133 7 1 0.000071936 0.000169574 -0.000189910 8 1 -0.000034934 -0.000032419 -0.000009535 9 1 0.000002518 0.000031664 -0.000051312 10 6 0.000620529 -0.000043116 -0.000280084 11 6 -0.000539896 0.000179107 0.000201621 12 1 0.000014144 0.000047935 0.000010620 13 1 0.000024702 0.000068346 0.000029684 14 1 0.000005559 0.000208899 -0.000635052 15 16 0.000211324 -0.000198135 -0.000432890 16 8 0.000365297 -0.000526008 -0.000027446 17 8 -0.000472413 0.000617109 0.000963959 18 1 0.000007553 0.000116061 -0.000181342 19 1 0.000337836 -0.000137162 0.000188965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235563 RMS 0.000360311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840359 RMS 0.000206740 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 7 8 9 DE= -1.45D-04 DEPred=-1.10D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.4000D+00 6.5946D-01 Trust test= 1.32D+00 RLast= 2.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00732 0.01122 0.01487 0.01617 Eigenvalues --- 0.02076 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02132 0.04168 0.06045 0.06369 0.06898 Eigenvalues --- 0.07475 0.10020 0.11083 0.11930 0.12103 Eigenvalues --- 0.13997 0.15999 0.16000 0.16009 0.16020 Eigenvalues --- 0.17206 0.21999 0.22030 0.22827 0.23983 Eigenvalues --- 0.24602 0.28178 0.30723 0.31288 0.32153 Eigenvalues --- 0.32813 0.32868 0.33637 0.34875 0.34903 Eigenvalues --- 0.34998 0.35028 0.38331 0.41092 0.42403 Eigenvalues --- 0.44789 0.45231 0.46043 0.46112 0.54404 Eigenvalues --- 0.88897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.30327271D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13541 -1.47213 0.33672 Iteration 1 RMS(Cart)= 0.02804193 RMS(Int)= 0.00045711 Iteration 2 RMS(Cart)= 0.00057983 RMS(Int)= 0.00008777 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64056 -0.00008 -0.00059 0.00050 -0.00008 2.64048 R2 2.64244 0.00044 -0.00087 0.00171 0.00084 2.64328 R3 2.05704 -0.00001 -0.00018 0.00017 0.00000 2.05703 R4 2.64380 0.00018 0.00033 0.00116 0.00149 2.64529 R5 2.05888 -0.00003 0.00003 0.00001 0.00004 2.05892 R6 2.66659 -0.00078 -0.00148 0.00001 -0.00159 2.66500 R7 2.84094 -0.00060 -0.00251 0.00087 -0.00164 2.83930 R8 2.65204 0.00031 0.00024 0.00146 0.00169 2.65373 R9 2.80124 0.00013 0.00010 0.00045 0.00044 2.80167 R10 2.63953 -0.00007 -0.00061 0.00051 -0.00010 2.63943 R11 2.05641 0.00005 0.00002 0.00030 0.00032 2.05673 R12 2.05836 0.00005 -0.00028 0.00037 0.00009 2.05845 R13 2.09499 -0.00011 0.00028 0.00060 0.00088 2.09587 R14 2.70934 -0.00040 -0.00280 0.00147 -0.00126 2.70808 R15 2.09155 -0.00016 0.00099 -0.00023 0.00076 2.09232 R16 2.08732 0.00033 0.00089 0.00029 0.00118 2.08850 R17 3.48300 -0.00014 0.00461 -0.00249 0.00212 3.48512 R18 2.10216 0.00010 0.00192 -0.00097 0.00095 2.10311 R19 2.76741 -0.00039 0.00325 -0.00099 0.00227 2.76968 R20 3.18081 -0.00084 -0.00606 -0.00056 -0.00650 3.17432 A1 2.09380 -0.00009 -0.00054 -0.00023 -0.00077 2.09302 A2 2.09420 0.00000 -0.00073 0.00043 -0.00029 2.09391 A3 2.09517 0.00009 0.00126 -0.00019 0.00107 2.09624 A4 2.09698 -0.00004 0.00059 0.00036 0.00095 2.09792 A5 2.09145 0.00001 -0.00155 0.00055 -0.00099 2.09045 A6 2.09476 0.00002 0.00096 -0.00091 0.00005 2.09481 A7 2.09497 0.00017 0.00026 -0.00009 0.00016 2.09513 A8 2.11658 -0.00020 -0.00415 -0.00189 -0.00602 2.11055 A9 2.07048 0.00002 0.00407 0.00217 0.00622 2.07670 A10 2.08378 0.00006 -0.00120 -0.00001 -0.00117 2.08261 A11 2.09073 0.00000 0.00480 0.00283 0.00749 2.09822 A12 2.10837 -0.00006 -0.00367 -0.00281 -0.00639 2.10198 A13 2.09765 -0.00004 0.00125 0.00024 0.00147 2.09912 A14 2.09527 0.00002 0.00028 -0.00063 -0.00034 2.09493 A15 2.09023 0.00001 -0.00153 0.00039 -0.00113 2.08910 A16 2.09895 -0.00007 -0.00030 -0.00027 -0.00059 2.09836 A17 2.09274 0.00010 0.00113 -0.00009 0.00104 2.09378 A18 2.09150 -0.00002 -0.00082 0.00036 -0.00046 2.09105 A19 1.97998 -0.00002 0.00016 -0.00127 -0.00119 1.97878 A20 1.89375 0.00027 0.00465 0.00188 0.00676 1.90051 A21 1.96695 -0.00011 0.00144 -0.00282 -0.00140 1.96555 A22 1.79706 -0.00008 -0.00382 0.00230 -0.00162 1.79545 A23 1.89986 0.00016 -0.00070 0.00051 -0.00018 1.89968 A24 1.91834 -0.00022 -0.00223 -0.00011 -0.00241 1.91594 A25 1.96964 0.00014 -0.00294 -0.00138 -0.00425 1.96539 A26 1.96328 -0.00003 0.01030 0.00146 0.01176 1.97504 A27 1.92660 -0.00039 -0.00188 -0.00268 -0.00463 1.92198 A28 1.88260 -0.00016 -0.00708 -0.00143 -0.00848 1.87411 A29 1.82089 0.00022 0.00572 0.00138 0.00712 1.82801 A30 1.89399 0.00024 -0.00480 0.00280 -0.00194 1.89205 A31 1.80339 -0.00018 -0.00066 -0.00082 -0.00151 1.80188 A32 1.76835 -0.00006 0.00005 0.00376 0.00429 1.77264 A33 1.92009 -0.00033 -0.00135 -0.00258 -0.00399 1.91610 A34 2.08398 0.00015 0.00117 0.00061 0.00234 2.08632 D1 -0.01423 -0.00002 0.00138 -0.00034 0.00104 -0.01319 D2 3.12484 -0.00001 0.00181 -0.00006 0.00175 3.12658 D3 3.13407 -0.00001 0.00194 -0.00140 0.00054 3.13461 D4 -0.01005 0.00000 0.00237 -0.00112 0.00124 -0.00880 D5 0.01322 0.00000 -0.00157 0.00068 -0.00089 0.01232 D6 -3.12918 -0.00001 0.00013 -0.00221 -0.00208 -3.13126 D7 -3.13509 -0.00001 -0.00214 0.00174 -0.00040 -3.13549 D8 0.00570 -0.00002 -0.00044 -0.00114 -0.00158 0.00412 D9 -0.00203 0.00002 0.00039 -0.00005 0.00034 -0.00169 D10 3.08706 0.00006 0.00535 0.00417 0.00951 3.09658 D11 -3.14109 0.00002 -0.00004 -0.00034 -0.00037 -3.14146 D12 -0.05200 0.00005 0.00493 0.00389 0.00880 -0.04320 D13 0.01920 -0.00001 -0.00198 0.00011 -0.00188 0.01732 D14 -3.09625 -0.00004 0.00109 0.00016 0.00128 -3.09497 D15 -3.07127 -0.00004 -0.00654 -0.00389 -0.01051 -3.08178 D16 0.09647 -0.00006 -0.00347 -0.00383 -0.00735 0.08912 D17 -0.23560 -0.00010 -0.02085 -0.00546 -0.02629 -0.26190 D18 -2.22119 -0.00016 -0.01914 -0.00874 -0.02785 -2.24903 D19 1.93343 0.00000 -0.02050 -0.00808 -0.02862 1.90481 D20 2.85420 -0.00007 -0.01608 -0.00136 -0.01739 2.83682 D21 0.86862 -0.00013 -0.01437 -0.00463 -0.01894 0.84968 D22 -1.25995 0.00004 -0.01573 -0.00397 -0.01972 -1.27966 D23 -0.02025 -0.00001 0.00179 0.00023 0.00202 -0.01823 D24 3.13026 0.00000 0.00211 0.00032 0.00244 3.13270 D25 3.09493 0.00002 -0.00119 0.00026 -0.00093 3.09399 D26 -0.03775 0.00003 -0.00087 0.00036 -0.00051 -0.03827 D27 -2.91624 0.00030 0.03670 0.01267 0.04935 -2.86689 D28 -0.78122 0.00017 0.03301 0.01085 0.04381 -0.73741 D29 1.33705 0.00019 0.03261 0.01355 0.04611 1.38316 D30 0.25187 0.00027 0.03978 0.01268 0.05246 0.30433 D31 2.38689 0.00015 0.03608 0.01087 0.04692 2.43381 D32 -1.77802 0.00016 0.03569 0.01356 0.04922 -1.72880 D33 0.00415 0.00001 -0.00002 -0.00063 -0.00065 0.00350 D34 -3.13664 0.00002 -0.00172 0.00225 0.00053 -3.13611 D35 3.13685 0.00000 -0.00034 -0.00073 -0.00106 3.13579 D36 -0.00394 0.00001 -0.00204 0.00215 0.00012 -0.00382 D37 -1.10063 0.00022 -0.00404 0.00663 0.00252 -1.09811 D38 3.07940 0.00015 -0.00436 0.00602 0.00161 3.08100 D39 1.05736 0.00011 -0.00063 0.00430 0.00367 1.06103 D40 2.49146 -0.00047 -0.04232 -0.01022 -0.05246 2.43900 D41 0.50249 -0.00004 -0.04066 -0.00848 -0.04916 0.45333 D42 -1.60828 -0.00043 -0.04412 -0.01202 -0.05613 -1.66441 D43 2.68594 0.00001 -0.04247 -0.01029 -0.05283 2.63311 D44 0.35468 -0.00013 -0.04322 -0.00976 -0.05300 0.30168 D45 -1.63429 0.00030 -0.04157 -0.00803 -0.04970 -1.68399 D46 0.40983 -0.00029 0.02794 0.00058 0.02859 0.43842 D47 -1.48996 0.00005 0.02904 0.00065 0.02969 -1.46027 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.147337 0.001800 NO RMS Displacement 0.028043 0.001200 NO Predicted change in Energy=-4.780519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888833 -1.014437 -0.198131 2 6 0 1.599241 -1.538447 -0.076619 3 6 0 0.502188 -0.681805 0.072218 4 6 0 0.695877 0.714769 0.102048 5 6 0 1.993583 1.232325 -0.039859 6 6 0 3.083022 0.370734 -0.186926 7 1 0 -0.977900 -2.279397 -0.186483 8 1 0 3.739944 -1.684237 -0.307154 9 1 0 1.449239 -2.617358 -0.099749 10 6 0 -0.896857 -1.224605 0.146563 11 6 0 -0.455484 1.623329 0.318690 12 1 0 2.155207 2.308555 -0.026868 13 1 0 4.086997 0.780230 -0.291297 14 1 0 -0.227352 2.670276 0.047964 15 16 0 -1.959851 1.125629 -0.624928 16 8 0 -3.048272 1.368528 0.326112 17 8 0 -1.716065 -0.527112 -0.800035 18 1 0 -1.335225 -1.134678 1.159308 19 1 0 -0.715430 1.660770 1.400174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397282 0.000000 3 C 2.424831 1.399826 0.000000 4 C 2.808792 2.434126 1.410256 0.000000 5 C 2.423729 2.798934 2.429138 1.404294 0.000000 6 C 1.398762 2.420484 2.799232 2.429058 1.396726 7 H 4.068401 2.683791 2.193146 3.442356 4.602543 8 H 1.088534 2.158010 3.410551 3.897308 3.409919 9 H 2.156725 1.089534 2.161676 3.422184 3.888438 10 C 3.807155 2.525631 1.502493 2.509971 3.798145 11 C 4.290614 3.791436 2.508291 1.482581 2.505867 12 H 3.407318 3.887286 3.418266 2.164813 1.088376 13 H 2.159886 3.407533 3.888515 3.414484 2.156384 14 H 4.832006 4.589696 3.430636 2.163166 2.647257 15 S 5.317121 4.479407 3.132805 2.783918 3.997917 16 O 6.418923 5.496551 4.107809 3.807396 5.056955 17 O 4.669567 3.540817 2.388598 2.858931 4.175521 18 H 4.438441 3.209616 2.182417 2.943404 4.256955 19 H 4.764664 4.215875 2.955286 2.138185 3.097743 6 7 8 9 10 6 C 0.000000 7 H 4.849153 0.000000 8 H 2.160765 4.756767 0.000000 9 H 3.406690 2.452090 2.482149 0.000000 10 C 4.300670 1.109087 4.681564 2.739451 0.000000 11 C 3.787567 3.969810 5.378967 4.667599 2.887069 12 H 2.154439 5.557980 4.304919 4.976778 4.672087 13 H 1.089287 5.918234 2.488834 4.305585 5.389795 14 H 4.037529 5.011742 5.901468 5.549040 3.953234 15 S 5.117840 3.570808 6.362703 5.089957 2.692352 16 O 6.233103 4.225701 7.469958 6.024637 3.374191 17 O 4.920698 1.997959 5.599098 3.857289 1.433055 18 H 4.857933 1.802558 5.311296 3.396587 1.107206 19 H 4.314083 4.255736 5.827040 5.023737 3.151166 11 12 13 14 15 11 C 0.000000 12 H 2.721149 0.000000 13 H 4.660153 2.477400 0.000000 14 H 1.105186 2.411023 4.722391 0.000000 15 S 1.844246 4.323274 6.065887 2.416666 0.000000 16 O 2.605289 5.299476 7.186053 3.119216 1.465652 17 O 2.732216 4.860611 5.970217 3.627486 1.679776 18 H 3.014496 5.044401 5.930566 4.115840 2.946633 19 H 1.112915 3.270571 5.167178 1.756643 2.436391 16 17 18 19 16 O 0.000000 17 O 2.576127 0.000000 18 H 3.145598 2.086433 0.000000 19 H 2.584796 3.260217 2.873446 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 -3.168367 0.449191 -0.100849 2 6 0 -2.063509 1.282048 0.094183 3 6 0 -0.783360 0.732853 0.232446 4 6 0 -0.605056 -0.664997 0.177245 5 6 0 -1.719054 -1.492460 -0.038055 6 6 0 -2.993185 -0.936627 -0.174012 7 1 0 0.231213 2.673651 0.114837 8 1 0 -4.163009 0.879872 -0.201391 9 1 0 -2.200898 2.362046 0.136756 10 6 0 0.423067 1.615279 0.385235 11 6 0 0.739833 -1.254358 0.382126 12 1 0 -1.593392 -2.572261 -0.090995 13 1 0 -3.852755 -1.585894 -0.335685 14 1 0 0.798924 -2.305349 0.045435 15 16 0 2.078616 -0.323722 -0.479745 16 8 0 3.174793 -0.334473 0.493094 17 8 0 1.413795 1.216238 -0.570208 18 1 0 0.850787 1.578818 1.405839 19 1 0 0.980368 -1.291029 1.468118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249041 0.6884705 0.5674091 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 341.0515937526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000889 0.000660 0.000996 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789481911686E-01 A.U. after 14 cycles NFock= 13 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 -0.000382999 -0.000251003 0.000040734 2 6 0.000424657 0.000086628 -0.000000918 3 6 -0.000169459 0.000687427 -0.000122055 4 6 -0.000114653 -0.001018301 -0.000004322 5 6 0.000454899 -0.000154610 0.000042363 6 6 -0.000329154 0.000313257 0.000080799 7 1 0.000062895 0.000235042 -0.000115287 8 1 -0.000016469 0.000073110 0.000002500 9 1 -0.000057556 0.000057301 -0.000049957 10 6 0.000036993 -0.000233062 0.000178347 11 6 -0.001072541 0.000030049 -0.000115766 12 1 -0.000051427 -0.000017369 -0.000014883 13 1 -0.000007449 -0.000049114 -0.000002720 14 1 0.000039383 0.000117039 -0.000119981 15 16 0.000052769 0.000288407 0.000749665 16 8 0.000847221 -0.000349904 -0.000572074 17 8 -0.000042005 0.000002406 0.000209519 18 1 0.000058942 0.000127295 -0.000142708 19 1 0.000265954 0.000055401 -0.000043253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072541 RMS 0.000317958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058361 RMS 0.000179171 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -7.90D-05 DEPred=-4.78D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 2.4000D+00 5.7175D-01 Trust test= 1.65D+00 RLast= 1.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00639 0.01086 0.01473 0.01613 Eigenvalues --- 0.02076 0.02088 0.02105 0.02117 0.02119 Eigenvalues --- 0.02132 0.04135 0.06139 0.06367 0.06755 Eigenvalues --- 0.07430 0.10109 0.11133 0.11634 0.12111 Eigenvalues --- 0.14046 0.15999 0.16000 0.16017 0.16080 Eigenvalues --- 0.17353 0.22000 0.22123 0.22873 0.24061 Eigenvalues --- 0.24629 0.29315 0.30846 0.31238 0.32163 Eigenvalues --- 0.32768 0.32896 0.33713 0.34874 0.34908 Eigenvalues --- 0.35000 0.35029 0.38375 0.40824 0.42388 Eigenvalues --- 0.44146 0.45218 0.45899 0.46285 0.53945 Eigenvalues --- 0.91364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.47858961D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26538 -0.09959 -0.23651 0.07072 Iteration 1 RMS(Cart)= 0.01376771 RMS(Int)= 0.00012109 Iteration 2 RMS(Cart)= 0.00014618 RMS(Int)= 0.00003054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00043 -0.00016 -0.00090 -0.00105 2.63943 R2 2.64328 0.00001 0.00014 -0.00001 0.00015 2.64342 R3 2.05703 -0.00006 -0.00004 -0.00016 -0.00020 2.05683 R4 2.64529 -0.00001 0.00043 0.00019 0.00061 2.64590 R5 2.05892 -0.00005 0.00000 -0.00011 -0.00011 2.05881 R6 2.66500 -0.00065 -0.00074 -0.00099 -0.00178 2.66322 R7 2.83930 -0.00026 -0.00093 0.00014 -0.00077 2.83853 R8 2.65373 0.00008 0.00047 0.00034 0.00080 2.65453 R9 2.80167 0.00021 0.00021 0.00102 0.00118 2.80286 R10 2.63943 -0.00043 -0.00017 -0.00090 -0.00106 2.63837 R11 2.05673 -0.00002 0.00008 -0.00007 0.00001 2.05674 R12 2.05845 -0.00003 -0.00001 -0.00007 -0.00008 2.05838 R13 2.09587 -0.00019 0.00021 -0.00067 -0.00046 2.09541 R14 2.70808 -0.00025 -0.00086 0.00012 -0.00070 2.70738 R15 2.09232 -0.00014 0.00027 -0.00051 -0.00023 2.09208 R16 2.08850 0.00015 0.00051 0.00036 0.00086 2.08936 R17 3.48512 -0.00074 0.00111 -0.00294 -0.00185 3.48327 R18 2.10311 -0.00010 0.00050 -0.00043 0.00007 2.10317 R19 2.76968 -0.00106 0.00090 -0.00127 -0.00037 2.76931 R20 3.17432 -0.00019 -0.00252 -0.00062 -0.00310 3.17121 A1 2.09302 -0.00001 -0.00028 -0.00005 -0.00033 2.09269 A2 2.09391 0.00006 -0.00018 0.00053 0.00034 2.09425 A3 2.09624 -0.00004 0.00046 -0.00048 -0.00001 2.09623 A4 2.09792 0.00000 0.00031 0.00011 0.00041 2.09833 A5 2.09045 0.00006 -0.00046 0.00049 0.00004 2.09049 A6 2.09481 -0.00006 0.00015 -0.00060 -0.00045 2.09436 A7 2.09513 0.00004 0.00010 -0.00004 0.00006 2.09519 A8 2.11055 -0.00010 -0.00216 -0.00037 -0.00247 2.10808 A9 2.07670 0.00007 0.00219 0.00038 0.00250 2.07920 A10 2.08261 0.00003 -0.00045 -0.00007 -0.00049 2.08212 A11 2.09822 0.00010 0.00251 0.00140 0.00378 2.10199 A12 2.10198 -0.00013 -0.00209 -0.00134 -0.00333 2.09865 A13 2.09912 -0.00003 0.00053 0.00004 0.00054 2.09966 A14 2.09493 -0.00003 -0.00005 -0.00041 -0.00045 2.09448 A15 2.08910 0.00006 -0.00048 0.00038 -0.00009 2.08901 A16 2.09836 -0.00001 -0.00019 0.00002 -0.00018 2.09818 A17 2.09378 -0.00004 0.00044 -0.00048 -0.00003 2.09374 A18 2.09105 0.00005 -0.00025 0.00046 0.00021 2.09126 A19 1.97878 0.00000 -0.00033 0.00016 -0.00017 1.97861 A20 1.90051 -0.00007 0.00266 -0.00238 0.00031 1.90082 A21 1.96555 -0.00003 -0.00019 0.00020 -0.00001 1.96554 A22 1.79545 -0.00004 -0.00116 -0.00015 -0.00132 1.79413 A23 1.89968 0.00013 0.00003 0.00169 0.00172 1.90139 A24 1.91594 0.00001 -0.00112 0.00045 -0.00069 1.91525 A25 1.96539 0.00009 -0.00143 -0.00060 -0.00197 1.96342 A26 1.97504 -0.00020 0.00407 0.00056 0.00449 1.97953 A27 1.92198 -0.00014 -0.00156 -0.00129 -0.00283 1.91914 A28 1.87411 0.00003 -0.00320 0.00024 -0.00289 1.87123 A29 1.82801 -0.00002 0.00268 -0.00083 0.00183 1.82984 A30 1.89205 0.00026 -0.00071 0.00194 0.00128 1.89333 A31 1.80188 -0.00015 -0.00039 -0.00033 -0.00069 1.80119 A32 1.77264 0.00017 0.00108 0.00104 0.00207 1.77471 A33 1.91610 -0.00015 -0.00173 -0.00044 -0.00215 1.91395 A34 2.08632 -0.00007 0.00102 -0.00203 -0.00096 2.08536 D1 -0.01319 0.00000 0.00048 -0.00047 0.00001 -0.01319 D2 3.12658 -0.00002 0.00068 -0.00101 -0.00033 3.12625 D3 3.13461 0.00000 0.00043 -0.00038 0.00004 3.13465 D4 -0.00880 -0.00001 0.00063 -0.00093 -0.00030 -0.00910 D5 0.01232 -0.00001 -0.00050 -0.00052 -0.00102 0.01131 D6 -3.13126 0.00000 -0.00057 0.00044 -0.00012 -3.13138 D7 -3.13549 -0.00002 -0.00045 -0.00061 -0.00106 -3.13654 D8 0.00412 0.00000 -0.00052 0.00036 -0.00016 0.00396 D9 -0.00169 0.00002 0.00018 0.00117 0.00135 -0.00034 D10 3.09658 0.00004 0.00366 0.00031 0.00396 3.10053 D11 -3.14146 0.00003 -0.00003 0.00171 0.00169 -3.13977 D12 -0.04320 0.00005 0.00345 0.00086 0.00430 -0.03890 D13 0.01732 -0.00002 -0.00082 -0.00088 -0.00169 0.01563 D14 -3.09497 0.00000 0.00045 -0.00049 -0.00004 -3.09501 D15 -3.08178 -0.00003 -0.00409 -0.00002 -0.00414 -3.08592 D16 0.08912 -0.00002 -0.00282 0.00036 -0.00248 0.08663 D17 -0.26190 -0.00008 -0.01008 -0.00118 -0.01125 -0.27315 D18 -2.24903 0.00001 -0.01013 0.00041 -0.00974 -2.25877 D19 1.90481 0.00007 -0.01046 0.00139 -0.00908 1.89573 D20 2.83682 -0.00007 -0.00670 -0.00203 -0.00872 2.82809 D21 0.84968 0.00003 -0.00675 -0.00045 -0.00721 0.84247 D22 -1.27966 0.00009 -0.00708 0.00053 -0.00655 -1.28621 D23 -0.01823 0.00000 0.00080 -0.00011 0.00069 -0.01754 D24 3.13270 0.00000 0.00099 -0.00065 0.00034 3.13303 D25 3.09399 -0.00001 -0.00040 -0.00045 -0.00084 3.09315 D26 -0.03827 -0.00001 -0.00022 -0.00098 -0.00119 -0.03946 D27 -2.86689 0.00004 0.01766 0.00515 0.02284 -2.84405 D28 -0.73741 0.00000 0.01545 0.00544 0.02091 -0.71651 D29 1.38316 0.00010 0.01623 0.00739 0.02359 1.40676 D30 0.30433 0.00005 0.01892 0.00552 0.02446 0.32879 D31 2.43381 0.00001 0.01671 0.00581 0.02253 2.45634 D32 -1.72880 0.00011 0.01749 0.00776 0.02522 -1.70358 D33 0.00350 0.00001 -0.00015 0.00081 0.00066 0.00416 D34 -3.13611 0.00000 -0.00008 -0.00015 -0.00023 -3.13634 D35 3.13579 0.00002 -0.00033 0.00134 0.00101 3.13680 D36 -0.00382 0.00000 -0.00026 0.00038 0.00012 -0.00370 D37 -1.09811 0.00007 0.00160 -0.00724 -0.00561 -1.10372 D38 3.08100 0.00012 0.00136 -0.00623 -0.00486 3.07614 D39 1.06103 -0.00001 0.00240 -0.00827 -0.00586 1.05517 D40 2.43900 -0.00018 -0.01834 -0.01094 -0.02928 2.40972 D41 0.45333 -0.00003 -0.01673 -0.01071 -0.02745 0.42588 D42 -1.66441 -0.00017 -0.01973 -0.01114 -0.03089 -1.69530 D43 2.63311 -0.00002 -0.01812 -0.01092 -0.02907 2.60404 D44 0.30168 -0.00005 -0.01852 -0.01106 -0.02958 0.27210 D45 -1.68399 0.00010 -0.01691 -0.01084 -0.02776 -1.71175 D46 0.43842 -0.00007 0.00907 0.01195 0.02103 0.45945 D47 -1.46027 0.00007 0.00959 0.01199 0.02160 -1.43867 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.073960 0.001800 NO RMS Displacement 0.013765 0.001200 NO Predicted change in Energy=-1.298395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887896 -1.015220 -0.192209 2 6 0 1.597728 -1.537812 -0.077304 3 6 0 0.500230 -0.680428 0.066949 4 6 0 0.694223 0.715147 0.097135 5 6 0 1.993574 1.231593 -0.037783 6 6 0 3.082972 0.369887 -0.179013 7 1 0 -0.976921 -2.277993 -0.202795 8 1 0 3.738992 -1.685435 -0.297685 9 1 0 1.446689 -2.616479 -0.102250 10 6 0 -0.897383 -1.226101 0.138866 11 6 0 -0.454692 1.629021 0.308642 12 1 0 2.155660 2.307750 -0.024125 13 1 0 4.087701 0.778729 -0.278137 14 1 0 -0.226459 2.670382 0.015515 15 16 0 -1.971239 1.123873 -0.609256 16 8 0 -3.042504 1.348132 0.365249 17 8 0 -1.718908 -0.523979 -0.801723 18 1 0 -1.335109 -1.143372 1.152366 19 1 0 -0.700757 1.685375 1.392587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396724 0.000000 3 C 2.424911 1.400149 0.000000 4 C 2.808930 2.433634 1.409317 0.000000 5 C 2.423185 2.797831 2.428346 1.404717 0.000000 6 C 1.398840 2.419838 2.798967 2.429318 1.396163 7 H 4.065896 2.681871 2.192477 3.441158 4.600898 8 H 1.088429 2.157632 3.410656 3.897345 3.409265 9 H 2.156199 1.089475 2.161644 3.421358 3.887273 10 C 3.805577 2.523781 1.502084 2.510656 3.798565 11 C 4.291358 3.793443 2.510746 1.483208 2.504389 12 H 3.406839 3.886189 3.417301 2.164922 1.088381 13 H 2.159901 3.406856 3.888209 3.414757 2.155974 14 H 4.829701 4.587501 3.429088 2.162697 2.646035 15 S 5.325490 4.483867 3.133834 2.787604 4.007235 16 O 6.408263 5.482361 4.093288 3.799433 5.053524 17 O 4.672843 3.542981 2.388230 2.857723 4.177099 18 H 4.433743 3.204560 2.181954 2.947168 4.258761 19 H 4.762690 4.222859 2.965924 2.136704 3.084039 6 7 8 9 10 6 C 0.000000 7 H 4.847120 0.000000 8 H 2.160739 4.753942 0.000000 9 H 3.406126 2.449197 2.481872 0.000000 10 C 4.300169 1.108845 4.679481 2.736049 0.000000 11 C 3.786594 3.974802 5.379613 4.669941 2.894221 12 H 2.153883 5.556440 4.304335 4.975617 4.672873 13 H 1.089246 5.916048 2.488792 4.305034 5.389277 14 H 4.035152 5.009717 5.898816 5.546547 3.955747 15 S 5.128222 3.567432 6.371502 5.092104 2.689838 16 O 6.226930 4.211662 7.458600 6.007458 3.358492 17 O 4.923903 1.996453 5.602830 3.858604 1.432685 18 H 4.856127 1.803366 5.304996 3.388585 1.107082 19 H 4.303143 4.281331 5.825010 5.035077 3.176030 11 12 13 14 15 11 C 0.000000 12 H 2.717599 0.000000 13 H 4.658395 2.476935 0.000000 14 H 1.105643 2.409889 4.719805 0.000000 15 S 1.843266 4.333041 6.077790 2.413771 0.000000 16 O 2.603628 5.300320 7.181783 3.130619 1.465456 17 O 2.732501 4.861649 5.973935 3.619285 1.678133 18 H 3.028724 5.047757 5.928549 4.131133 2.940812 19 H 1.112951 3.248621 5.151956 1.758273 2.436552 16 17 18 19 16 O 0.000000 17 O 2.572651 0.000000 18 H 3.121273 2.085525 0.000000 19 H 2.579329 3.276106 2.908938 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 -3.168728 0.454117 -0.090327 2 6 0 -2.060838 1.283711 0.097270 3 6 0 -0.780614 0.731579 0.226092 4 6 0 -0.605515 -0.665577 0.167187 5 6 0 -1.723548 -1.490306 -0.040312 6 6 0 -2.997125 -0.932114 -0.165598 7 1 0 0.234459 2.670808 0.099713 8 1 0 -4.163014 0.887000 -0.183536 9 1 0 -2.195090 2.363989 0.141223 10 6 0 0.425700 1.614013 0.375663 11 6 0 0.737960 -1.263279 0.361435 12 1 0 -1.600434 -2.570280 -0.095737 13 1 0 -3.859263 -1.579336 -0.321420 14 1 0 0.793085 -2.306665 -0.000165 15 16 0 2.085518 -0.324150 -0.475076 16 8 0 3.162470 -0.327398 0.518768 17 8 0 1.416513 1.211442 -0.577653 18 1 0 0.853562 1.580855 1.396185 19 1 0 0.972791 -1.325184 1.447567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264372 0.6884333 0.5673508 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 341.0987293871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000273 0.000492 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789636934813E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.000197911 -0.000305008 0.000007467 2 6 0.000332352 -0.000061481 -0.000029244 3 6 -0.000082223 0.000329985 0.000005463 4 6 -0.000160282 -0.000381916 0.000018064 5 6 0.000313613 0.000051135 0.000002887 6 6 -0.000106930 0.000332529 -0.000016680 7 1 0.000081215 0.000009406 -0.000000353 8 1 0.000039687 0.000036634 0.000007551 9 1 -0.000060964 -0.000001070 -0.000012620 10 6 -0.000086147 -0.000243337 0.000134118 11 6 -0.000608626 -0.000028152 -0.000204008 12 1 -0.000050322 0.000008521 0.000000182 13 1 0.000034257 -0.000045425 0.000017224 14 1 0.000068325 0.000017832 0.000057441 15 16 0.000058090 0.000510664 0.000590093 16 8 0.000408424 -0.000138525 -0.000348737 17 8 -0.000145158 -0.000215365 -0.000164407 18 1 0.000052588 0.000035626 -0.000004524 19 1 0.000110010 0.000087949 -0.000059916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608626 RMS 0.000201987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551666 RMS 0.000098775 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 8 9 10 11 DE= -1.55D-05 DEPred=-1.30D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 2.4000D+00 2.9970D-01 Trust test= 1.19D+00 RLast= 9.99D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00596 0.01070 0.01465 0.01609 Eigenvalues --- 0.02073 0.02088 0.02106 0.02117 0.02120 Eigenvalues --- 0.02135 0.04120 0.06122 0.06426 0.06715 Eigenvalues --- 0.07371 0.09961 0.11082 0.11527 0.12226 Eigenvalues --- 0.14017 0.15999 0.16000 0.16016 0.16083 Eigenvalues --- 0.17258 0.22000 0.22122 0.22870 0.24081 Eigenvalues --- 0.24622 0.28315 0.30648 0.31934 0.32247 Eigenvalues --- 0.32755 0.32894 0.33797 0.34875 0.34911 Eigenvalues --- 0.35002 0.35038 0.38274 0.40594 0.42357 Eigenvalues --- 0.43897 0.45255 0.45926 0.46178 0.55553 Eigenvalues --- 0.87825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.73644049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48655 -0.28277 -0.60805 0.54186 -0.13759 Iteration 1 RMS(Cart)= 0.00565132 RMS(Int)= 0.00005690 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00005351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63943 -0.00013 -0.00027 -0.00046 -0.00073 2.63870 R2 2.64342 0.00023 0.00052 0.00016 0.00069 2.64411 R3 2.05683 0.00001 -0.00003 0.00000 -0.00002 2.05681 R4 2.64590 0.00018 0.00050 0.00029 0.00078 2.64668 R5 2.05881 0.00001 -0.00004 0.00006 0.00002 2.05883 R6 2.66322 -0.00012 -0.00057 -0.00043 -0.00097 2.66226 R7 2.83853 0.00007 0.00029 -0.00009 0.00021 2.83874 R8 2.65453 0.00019 0.00066 0.00019 0.00085 2.65538 R9 2.80286 0.00010 0.00056 0.00016 0.00075 2.80361 R10 2.63837 -0.00012 -0.00028 -0.00042 -0.00069 2.63768 R11 2.05674 0.00000 0.00007 -0.00006 0.00001 2.05675 R12 2.05838 0.00001 0.00008 -0.00006 0.00002 2.05840 R13 2.09541 -0.00001 -0.00009 -0.00009 -0.00018 2.09523 R14 2.70738 0.00016 0.00050 -0.00012 0.00037 2.70775 R15 2.09208 -0.00002 -0.00025 0.00015 -0.00010 2.09198 R16 2.08936 0.00002 0.00029 0.00004 0.00033 2.08969 R17 3.48327 -0.00044 -0.00200 -0.00058 -0.00261 3.48066 R18 2.10317 -0.00008 -0.00043 0.00021 -0.00022 2.10295 R19 2.76931 -0.00055 -0.00073 -0.00009 -0.00082 2.76849 R20 3.17121 0.00030 -0.00075 0.00124 0.00044 3.17165 A1 2.09269 0.00001 -0.00013 0.00003 -0.00009 2.09260 A2 2.09425 0.00005 0.00036 0.00021 0.00057 2.09482 A3 2.09623 -0.00006 -0.00023 -0.00024 -0.00048 2.09575 A4 2.09833 -0.00001 0.00020 -0.00003 0.00016 2.09849 A5 2.09049 0.00006 0.00034 0.00015 0.00049 2.09099 A6 2.09436 -0.00006 -0.00054 -0.00011 -0.00065 2.09371 A7 2.09519 0.00000 -0.00004 -0.00003 -0.00007 2.09513 A8 2.10808 -0.00004 -0.00099 -0.00028 -0.00123 2.10685 A9 2.07920 0.00004 0.00108 0.00031 0.00134 2.08054 A10 2.08212 0.00003 -0.00008 0.00006 -0.00002 2.08210 A11 2.10199 0.00010 0.00180 0.00022 0.00200 2.10399 A12 2.09865 -0.00013 -0.00173 -0.00028 -0.00199 2.09667 A13 2.09966 -0.00003 0.00015 -0.00006 0.00008 2.09975 A14 2.09448 -0.00004 -0.00039 -0.00015 -0.00053 2.09394 A15 2.08901 0.00007 0.00024 0.00021 0.00045 2.08946 A16 2.09818 0.00000 -0.00010 0.00004 -0.00006 2.09813 A17 2.09374 -0.00006 -0.00021 -0.00028 -0.00049 2.09325 A18 2.09126 0.00005 0.00031 0.00024 0.00055 2.09181 A19 1.97861 -0.00001 -0.00035 -0.00033 -0.00063 1.97799 A20 1.90082 -0.00011 -0.00028 0.00043 0.00003 1.90085 A21 1.96554 -0.00005 -0.00078 0.00013 -0.00065 1.96489 A22 1.79413 0.00008 0.00053 -0.00019 0.00039 1.79452 A23 1.90139 0.00004 0.00090 0.00009 0.00098 1.90237 A24 1.91525 0.00006 0.00010 -0.00015 -0.00002 1.91523 A25 1.96342 -0.00001 -0.00088 -0.00063 -0.00149 1.96193 A26 1.97953 -0.00006 0.00137 0.00038 0.00162 1.98115 A27 1.91914 -0.00004 -0.00161 0.00051 -0.00105 1.91810 A28 1.87123 0.00007 -0.00069 0.00059 -0.00005 1.87117 A29 1.82984 -0.00006 0.00035 -0.00089 -0.00057 1.82927 A30 1.89333 0.00011 0.00152 -0.00005 0.00148 1.89481 A31 1.80119 -0.00003 -0.00050 0.00076 0.00031 1.80149 A32 1.77471 0.00013 0.00192 0.00002 0.00160 1.77631 A33 1.91395 -0.00004 -0.00099 -0.00023 -0.00116 1.91278 A34 2.08536 -0.00010 -0.00059 0.00020 -0.00069 2.08467 D1 -0.01319 0.00000 -0.00028 0.00007 -0.00021 -0.01340 D2 3.12625 0.00000 -0.00042 0.00013 -0.00029 3.12596 D3 3.13465 -0.00001 -0.00056 0.00001 -0.00055 3.13411 D4 -0.00910 -0.00001 -0.00070 0.00008 -0.00062 -0.00972 D5 0.01131 0.00000 -0.00009 -0.00027 -0.00036 0.01095 D6 -3.13138 -0.00001 -0.00050 -0.00021 -0.00071 -3.13209 D7 -3.13654 0.00001 0.00019 -0.00021 -0.00002 -3.13656 D8 0.00396 0.00000 -0.00022 -0.00015 -0.00037 0.00359 D9 -0.00034 0.00001 0.00056 0.00032 0.00088 0.00054 D10 3.10053 0.00002 0.00167 0.00038 0.00205 3.10258 D11 -3.13977 0.00001 0.00070 0.00025 0.00095 -3.13882 D12 -0.03890 0.00002 0.00181 0.00032 0.00212 -0.03678 D13 0.01563 -0.00001 -0.00047 -0.00051 -0.00098 0.01465 D14 -3.09501 0.00000 -0.00011 -0.00054 -0.00066 -3.09567 D15 -3.08592 -0.00002 -0.00154 -0.00055 -0.00207 -3.08799 D16 0.08663 -0.00001 -0.00117 -0.00059 -0.00175 0.08488 D17 -0.27315 0.00001 -0.00336 -0.00067 -0.00404 -0.27719 D18 -2.25877 -0.00002 -0.00364 -0.00052 -0.00418 -2.26295 D19 1.89573 0.00001 -0.00306 -0.00071 -0.00375 1.89198 D20 2.82809 0.00002 -0.00228 -0.00061 -0.00292 2.82518 D21 0.84247 0.00000 -0.00256 -0.00046 -0.00306 0.83941 D22 -1.28621 0.00003 -0.00197 -0.00066 -0.00262 -1.28884 D23 -0.01754 0.00001 0.00010 0.00031 0.00041 -0.01713 D24 3.13303 0.00000 -0.00012 0.00031 0.00019 3.13323 D25 3.09315 0.00000 -0.00019 0.00035 0.00017 3.09332 D26 -0.03946 0.00000 -0.00041 0.00036 -0.00005 -0.03951 D27 -2.84405 -0.00005 0.00875 0.00026 0.00905 -2.83500 D28 -0.71651 -0.00002 0.00817 0.00085 0.00906 -0.70745 D29 1.40676 0.00005 0.00990 0.00142 0.01133 1.41809 D30 0.32879 -0.00005 0.00909 0.00022 0.00933 0.33812 D31 2.45634 -0.00001 0.00851 0.00081 0.00934 2.46568 D32 -1.70358 0.00006 0.01023 0.00138 0.01161 -1.69197 D33 0.00416 0.00000 0.00018 0.00007 0.00025 0.00441 D34 -3.13634 0.00001 0.00059 0.00002 0.00060 -3.13574 D35 3.13680 0.00000 0.00040 0.00007 0.00047 3.13726 D36 -0.00370 0.00001 0.00080 0.00001 0.00081 -0.00289 D37 -1.10372 0.00008 -0.00203 0.00140 -0.00056 -1.10428 D38 3.07614 0.00010 -0.00178 0.00169 -0.00005 3.07609 D39 1.05517 -0.00001 -0.00313 0.00175 -0.00137 1.05380 D40 2.40972 -0.00004 -0.01131 -0.00020 -0.01156 2.39816 D41 0.42588 -0.00003 -0.01075 -0.00021 -0.01096 0.41492 D42 -1.69530 -0.00005 -0.01208 -0.00031 -0.01241 -1.70772 D43 2.60404 -0.00004 -0.01151 -0.00032 -0.01181 2.59223 D44 0.27210 -0.00003 -0.01133 -0.00107 -0.01239 0.25971 D45 -1.71175 -0.00002 -0.01076 -0.00108 -0.01179 -1.72354 D46 0.45945 -0.00001 0.00824 -0.00089 0.00730 0.46675 D47 -1.43867 -0.00002 0.00830 -0.00168 0.00664 -1.43203 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.028159 0.001800 NO RMS Displacement 0.005651 0.001200 NO Predicted change in Energy=-2.424143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887326 -1.015547 -0.190150 2 6 0 1.597158 -1.537740 -0.078154 3 6 0 0.499150 -0.680097 0.064698 4 6 0 0.693144 0.714953 0.095263 5 6 0 1.993285 1.231400 -0.036667 6 6 0 3.082641 0.369883 -0.175754 7 1 0 -0.975788 -2.278480 -0.208934 8 1 0 3.738869 -1.685425 -0.294014 9 1 0 1.445346 -2.616280 -0.104231 10 6 0 -0.897895 -1.227619 0.135960 11 6 0 -0.454598 1.631510 0.304308 12 1 0 2.154918 2.307620 -0.022432 13 1 0 4.087908 0.778118 -0.272000 14 1 0 -0.225070 2.670221 0.002274 15 16 0 -1.975173 1.123626 -0.602579 16 8 0 -3.039702 1.341132 0.380150 17 8 0 -1.721076 -0.523379 -0.801889 18 1 0 -1.334467 -1.147890 1.150138 19 1 0 -0.694281 1.697062 1.389043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.425048 1.400564 0.000000 4 C 2.809007 2.433503 1.408805 0.000000 5 C 2.423146 2.797637 2.428278 1.405165 0.000000 6 C 1.399204 2.419754 2.799054 2.429448 1.395798 7 H 4.064358 2.680644 2.192064 3.440713 4.600470 8 H 1.088416 2.157621 3.411032 3.897408 3.408982 9 H 2.156162 1.089484 2.161626 3.420923 3.887086 10 C 3.805156 2.523353 1.502196 2.511304 3.799407 11 C 4.291835 3.794749 2.512086 1.483606 2.503693 12 H 3.407050 3.886000 3.416960 2.165000 1.088384 13 H 2.159937 3.406553 3.888308 3.415156 2.155989 14 H 4.827931 4.586275 3.428269 2.162138 2.644395 15 S 5.328231 4.485470 3.133839 2.788174 4.010053 16 O 6.403814 5.477081 4.087585 3.795709 5.051409 17 O 4.674807 3.544489 2.388501 2.857763 4.178671 18 H 4.431413 3.202360 2.181550 2.948584 4.259514 19 H 4.762353 4.226973 2.971372 2.136201 3.077743 6 7 8 9 10 6 C 0.000000 7 H 4.846212 0.000000 8 H 2.160766 4.752572 0.000000 9 H 3.406321 2.446827 2.482490 0.000000 10 C 4.300447 1.108750 4.679107 2.734382 0.000000 11 C 3.786056 3.977823 5.380075 4.671232 2.898184 12 H 2.153835 5.555935 4.304308 4.975437 4.673614 13 H 1.089257 5.915047 2.488244 4.305022 5.389586 14 H 4.032890 5.009773 5.896800 5.545153 3.957743 15 S 5.131451 3.567639 6.374657 5.092661 2.689670 16 O 6.223780 4.208130 7.454098 6.000949 3.353424 17 O 4.926019 1.996855 5.605291 3.859169 1.432879 18 H 4.855148 1.803874 5.302193 3.384815 1.107027 19 H 4.298271 4.293916 5.824664 5.041110 3.188329 11 12 13 14 15 11 C 0.000000 12 H 2.715410 0.000000 13 H 4.657764 2.477521 0.000000 14 H 1.105816 2.407578 4.717739 0.000000 15 S 1.841885 4.335442 6.081908 2.412605 0.000000 16 O 2.602468 5.299080 7.179492 3.135510 1.465022 17 O 2.733347 4.862658 5.976535 3.617153 1.678367 18 H 3.035566 5.048888 5.927405 4.138396 2.939780 19 H 1.112833 3.237742 5.145177 1.757932 2.436406 16 17 18 19 16 O 0.000000 17 O 2.571458 0.000000 18 H 3.113830 2.085639 0.000000 19 H 2.577897 3.284030 2.925862 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 -3.168807 0.455717 -0.086418 2 6 0 -2.060108 1.284305 0.097939 3 6 0 -0.779475 0.731301 0.223422 4 6 0 -0.605363 -0.665410 0.163278 5 6 0 -1.724884 -1.489701 -0.040935 6 6 0 -2.998224 -0.930983 -0.162153 7 1 0 0.234256 2.670570 0.094090 8 1 0 -4.163317 0.888704 -0.176540 9 1 0 -2.192911 2.364764 0.142054 10 6 0 0.426472 1.614584 0.372070 11 6 0 0.737585 -1.266789 0.352813 12 1 0 -1.601987 -2.569668 -0.097036 13 1 0 -3.861609 -1.577305 -0.314841 14 1 0 0.789938 -2.307012 -0.018704 15 16 0 2.087790 -0.324595 -0.472872 16 8 0 3.157418 -0.325261 0.528219 17 8 0 1.418152 1.210661 -0.580064 18 1 0 0.853500 1.582667 1.392921 19 1 0 0.969750 -1.340527 1.438657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258417 0.6885351 0.5673106 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 341.1047560455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000115 0.000163 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673176291E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 -0.000087806 -0.000146803 0.000006356 2 6 0.000156767 -0.000035616 -0.000018312 3 6 -0.000050377 0.000128679 0.000021846 4 6 -0.000095531 -0.000097042 0.000013879 5 6 0.000153447 0.000026301 -0.000017025 6 6 -0.000033959 0.000167572 0.000001743 7 1 0.000005717 -0.000006061 0.000008151 8 1 0.000025059 0.000012887 -0.000004526 9 1 -0.000023532 -0.000007330 0.000004029 10 6 -0.000042109 0.000017478 -0.000018985 11 6 -0.000090885 -0.000099882 -0.000127405 12 1 -0.000016966 0.000001832 0.000003719 13 1 0.000015102 -0.000022385 0.000000787 14 1 0.000026407 0.000028931 0.000046458 15 16 0.000035373 0.000255662 0.000122078 16 8 0.000023783 -0.000024380 -0.000036872 17 8 -0.000002872 -0.000239067 -0.000031586 18 1 0.000000363 -0.000002731 0.000004306 19 1 0.000002016 0.000041955 0.000021360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255662 RMS 0.000076686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203144 RMS 0.000033970 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 8 9 10 11 12 DE= -3.62D-06 DEPred=-2.42D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 2.4000D+00 1.2285D-01 Trust test= 1.50D+00 RLast= 4.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00637 0.01062 0.01463 0.01610 Eigenvalues --- 0.02070 0.02089 0.02106 0.02117 0.02120 Eigenvalues --- 0.02134 0.04101 0.05903 0.06221 0.06780 Eigenvalues --- 0.07309 0.09631 0.11050 0.11614 0.12124 Eigenvalues --- 0.13841 0.15414 0.16000 0.16000 0.16019 Eigenvalues --- 0.17041 0.21999 0.22124 0.22590 0.23743 Eigenvalues --- 0.24427 0.25098 0.30565 0.31636 0.32151 Eigenvalues --- 0.32767 0.32874 0.33635 0.34874 0.34915 Eigenvalues --- 0.35002 0.35036 0.38343 0.40549 0.42113 Eigenvalues --- 0.43529 0.45081 0.45487 0.46077 0.55982 Eigenvalues --- 0.85953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.34235263D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32565 -0.42796 0.09479 0.00175 0.00576 Iteration 1 RMS(Cart)= 0.00029843 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63870 -0.00005 -0.00013 -0.00012 -0.00026 2.63844 R2 2.64411 0.00012 0.00021 0.00016 0.00037 2.64448 R3 2.05681 0.00001 0.00001 0.00002 0.00003 2.05684 R4 2.64668 0.00011 0.00018 0.00016 0.00034 2.64702 R5 2.05883 0.00001 0.00002 0.00001 0.00003 2.05886 R6 2.66226 -0.00004 -0.00012 -0.00022 -0.00034 2.66192 R7 2.83874 0.00005 0.00016 -0.00003 0.00013 2.83887 R8 2.65538 0.00011 0.00018 0.00018 0.00036 2.65574 R9 2.80361 0.00000 0.00013 -0.00009 0.00005 2.80366 R10 2.63768 -0.00005 -0.00012 -0.00013 -0.00025 2.63743 R11 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R12 2.05840 0.00001 0.00002 0.00000 0.00001 2.05841 R13 2.09523 0.00000 -0.00002 -0.00002 -0.00004 2.09519 R14 2.70775 -0.00002 0.00021 -0.00028 -0.00008 2.70767 R15 2.09198 0.00000 -0.00003 0.00001 -0.00002 2.09196 R16 2.08969 0.00002 0.00001 0.00011 0.00012 2.08981 R17 3.48066 -0.00008 -0.00071 -0.00006 -0.00076 3.47990 R18 2.10295 0.00002 -0.00010 0.00015 0.00005 2.10300 R19 2.76849 -0.00005 -0.00028 0.00006 -0.00022 2.76827 R20 3.17165 0.00020 0.00055 0.00043 0.00098 3.17263 A1 2.09260 0.00000 0.00001 0.00001 0.00003 2.09262 A2 2.09482 0.00002 0.00016 0.00011 0.00026 2.09509 A3 2.09575 -0.00003 -0.00017 -0.00012 -0.00029 2.09546 A4 2.09849 0.00000 0.00000 -0.00001 -0.00001 2.09848 A5 2.09099 0.00002 0.00017 0.00008 0.00026 2.09124 A6 2.09371 -0.00002 -0.00017 -0.00007 -0.00025 2.09346 A7 2.09513 -0.00001 -0.00003 -0.00001 -0.00004 2.09509 A8 2.10685 -0.00001 -0.00008 -0.00001 -0.00010 2.10675 A9 2.08054 0.00001 0.00011 0.00002 0.00014 2.08068 A10 2.08210 0.00001 0.00006 0.00005 0.00011 2.08221 A11 2.10399 0.00001 0.00017 -0.00009 0.00010 2.10409 A12 2.09667 -0.00002 -0.00023 0.00004 -0.00020 2.09646 A13 2.09975 -0.00001 -0.00005 -0.00004 -0.00008 2.09966 A14 2.09394 -0.00001 -0.00013 -0.00003 -0.00016 2.09378 A15 2.08946 0.00002 0.00018 0.00007 0.00024 2.08971 A16 2.09813 0.00000 0.00001 -0.00001 0.00000 2.09812 A17 2.09325 -0.00003 -0.00017 -0.00011 -0.00028 2.09297 A18 2.09181 0.00003 0.00016 0.00012 0.00028 2.09209 A19 1.97799 0.00000 -0.00018 0.00005 -0.00014 1.97785 A20 1.90085 0.00000 -0.00008 0.00027 0.00019 1.90104 A21 1.96489 -0.00001 -0.00021 0.00009 -0.00012 1.96477 A22 1.79452 0.00000 0.00028 -0.00023 0.00004 1.79457 A23 1.90237 0.00000 0.00016 -0.00006 0.00010 1.90247 A24 1.91523 0.00001 0.00008 -0.00015 -0.00007 1.91517 A25 1.96193 -0.00001 -0.00023 0.00001 -0.00022 1.96171 A26 1.98115 0.00002 -0.00012 0.00016 0.00008 1.98123 A27 1.91810 0.00000 -0.00001 0.00002 0.00000 1.91809 A28 1.87117 0.00002 0.00038 0.00012 0.00049 1.87167 A29 1.82927 -0.00003 -0.00046 -0.00028 -0.00073 1.82854 A30 1.89481 0.00000 0.00043 -0.00007 0.00035 1.89516 A31 1.80149 0.00002 0.00019 0.00009 0.00027 1.80177 A32 1.77631 0.00000 0.00027 -0.00004 0.00028 1.77659 A33 1.91278 -0.00001 -0.00016 -0.00025 -0.00042 1.91237 A34 2.08467 -0.00005 -0.00013 -0.00017 -0.00028 2.08439 D1 -0.01340 0.00000 -0.00008 0.00013 0.00005 -0.01334 D2 3.12596 0.00000 -0.00008 0.00009 0.00001 3.12597 D3 3.13411 0.00000 -0.00020 0.00024 0.00005 3.13415 D4 -0.00972 0.00000 -0.00020 0.00020 0.00000 -0.00972 D5 0.01095 0.00000 0.00000 -0.00010 -0.00010 0.01085 D6 -3.13209 0.00000 -0.00021 0.00008 -0.00013 -3.13222 D7 -3.13656 0.00000 0.00011 -0.00020 -0.00009 -3.13665 D8 0.00359 0.00000 -0.00009 -0.00003 -0.00012 0.00347 D9 0.00054 0.00000 0.00015 -0.00006 0.00009 0.00062 D10 3.10258 0.00000 0.00019 0.00002 0.00021 3.10279 D11 -3.13882 0.00000 0.00015 -0.00001 0.00013 -3.13869 D12 -0.03678 0.00000 0.00019 0.00007 0.00026 -0.03652 D13 0.01465 0.00000 -0.00012 -0.00005 -0.00018 0.01447 D14 -3.09567 0.00001 -0.00023 -0.00004 -0.00027 -3.09594 D15 -3.08799 0.00000 -0.00016 -0.00013 -0.00030 -3.08828 D16 0.08488 0.00000 -0.00027 -0.00012 -0.00039 0.08449 D17 -0.27719 0.00001 0.00013 -0.00003 0.00011 -0.27708 D18 -2.26295 0.00001 -0.00006 0.00006 0.00001 -2.26294 D19 1.89198 0.00000 0.00004 0.00000 0.00004 1.89202 D20 2.82518 0.00002 0.00018 0.00005 0.00023 2.82541 D21 0.83941 0.00001 -0.00001 0.00014 0.00013 0.83954 D22 -1.28884 0.00001 0.00008 0.00008 0.00016 -1.28868 D23 -0.01713 0.00000 0.00004 0.00009 0.00013 -0.01700 D24 3.13323 0.00000 0.00000 0.00006 0.00006 3.13329 D25 3.09332 0.00000 0.00016 0.00007 0.00023 3.09355 D26 -0.03951 0.00000 0.00012 0.00005 0.00016 -0.03935 D27 -2.83500 -0.00004 -0.00001 -0.00026 -0.00028 -2.83528 D28 -0.70745 -0.00001 0.00024 0.00004 0.00026 -0.70718 D29 1.41809 0.00001 0.00070 0.00007 0.00077 1.41886 D30 0.33812 -0.00003 -0.00012 -0.00025 -0.00038 0.33775 D31 2.46568 0.00000 0.00012 0.00005 0.00017 2.46585 D32 -1.69197 0.00002 0.00059 0.00008 0.00067 -1.69130 D33 0.00441 0.00000 0.00002 -0.00002 0.00001 0.00442 D34 -3.13574 0.00000 0.00023 -0.00019 0.00004 -3.13570 D35 3.13726 0.00000 0.00006 0.00001 0.00007 3.13733 D36 -0.00289 0.00000 0.00026 -0.00016 0.00010 -0.00279 D37 -1.10428 0.00002 0.00052 0.00025 0.00076 -1.10352 D38 3.07609 0.00002 0.00061 0.00019 0.00080 3.07689 D39 1.05380 0.00001 0.00025 0.00044 0.00069 1.05449 D40 2.39816 -0.00001 -0.00002 -0.00008 -0.00010 2.39807 D41 0.41492 -0.00001 -0.00001 0.00017 0.00017 0.41509 D42 -1.70772 0.00000 -0.00011 0.00014 0.00004 -1.70768 D43 2.59223 0.00000 -0.00009 0.00039 0.00030 2.59252 D44 0.25971 -0.00002 -0.00024 -0.00016 -0.00040 0.25930 D45 -1.72354 -0.00002 -0.00023 0.00009 -0.00014 -1.72368 D46 0.46675 0.00000 -0.00034 -0.00035 -0.00069 0.46606 D47 -1.43203 -0.00002 -0.00062 -0.00035 -0.00097 -1.43300 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.842544D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3992 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4006 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4052 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4329 -DE/DX = 0.0 ! ! R15 R(10,18) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1058 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8419 -DE/DX = -0.0001 ! ! R18 R(11,19) 1.1128 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6784 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.897 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0244 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0777 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2347 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8047 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9605 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.042 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7135 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2063 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2958 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5498 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1301 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3066 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.974 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7175 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2137 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9346 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8516 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3303 -DE/DX = 0.0 ! ! A20 A(3,10,17) 108.9107 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5797 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.8186 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9978 -DE/DX = 0.0 ! ! A24 A(17,10,18) 109.7348 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4106 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5116 -DE/DX = 0.0 ! ! A27 A(4,11,19) 109.8988 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.2104 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.8097 -DE/DX = 0.0 ! ! A30 A(15,11,19) 108.5645 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.2179 -DE/DX = 0.0 ! ! A32 A(11,15,17) 101.7753 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5944 -DE/DX = 0.0 ! ! A34 A(10,17,15) 119.4427 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.7676 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1045 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5711 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5569 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6272 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4556 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7117 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2056 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0308 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7646 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8411 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1073 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8394 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3687 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9285 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8634 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -15.8817 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -129.6577 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 108.4026 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 161.8708 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 48.0948 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -73.8449 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9816 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5206 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2342 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2637 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.4338 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -40.5336 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 81.2504 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.3731 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 141.2733 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -96.9427 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2528 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6645 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7519 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1654 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -63.2704 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 176.247 -DE/DX = 0.0 ! ! D39 D(18,10,17,15) 60.3783 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 137.4046 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) 23.7731 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -97.8449 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 148.5236 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) 14.8801 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) -98.7514 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.7428 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) -82.0493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887326 -1.015547 -0.190150 2 6 0 1.597158 -1.537740 -0.078154 3 6 0 0.499150 -0.680097 0.064698 4 6 0 0.693144 0.714953 0.095263 5 6 0 1.993285 1.231400 -0.036667 6 6 0 3.082641 0.369883 -0.175754 7 1 0 -0.975788 -2.278480 -0.208934 8 1 0 3.738869 -1.685425 -0.294014 9 1 0 1.445346 -2.616280 -0.104231 10 6 0 -0.897895 -1.227619 0.135960 11 6 0 -0.454598 1.631510 0.304308 12 1 0 2.154918 2.307620 -0.022432 13 1 0 4.087908 0.778118 -0.272000 14 1 0 -0.225070 2.670221 0.002274 15 16 0 -1.975173 1.123626 -0.602579 16 8 0 -3.039702 1.341132 0.380150 17 8 0 -1.721076 -0.523379 -0.801889 18 1 0 -1.334467 -1.147890 1.150138 19 1 0 -0.694281 1.697062 1.389043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.425048 1.400564 0.000000 4 C 2.809007 2.433503 1.408805 0.000000 5 C 2.423146 2.797637 2.428278 1.405165 0.000000 6 C 1.399204 2.419754 2.799054 2.429448 1.395798 7 H 4.064358 2.680644 2.192064 3.440713 4.600470 8 H 1.088416 2.157621 3.411032 3.897408 3.408982 9 H 2.156162 1.089484 2.161626 3.420923 3.887086 10 C 3.805156 2.523353 1.502196 2.511304 3.799407 11 C 4.291835 3.794749 2.512086 1.483606 2.503693 12 H 3.407050 3.886000 3.416960 2.165000 1.088384 13 H 2.159937 3.406553 3.888308 3.415156 2.155989 14 H 4.827931 4.586275 3.428269 2.162138 2.644395 15 S 5.328231 4.485470 3.133839 2.788174 4.010053 16 O 6.403814 5.477081 4.087585 3.795709 5.051409 17 O 4.674807 3.544489 2.388501 2.857763 4.178671 18 H 4.431413 3.202360 2.181550 2.948584 4.259514 19 H 4.762353 4.226973 2.971372 2.136201 3.077743 6 7 8 9 10 6 C 0.000000 7 H 4.846212 0.000000 8 H 2.160766 4.752572 0.000000 9 H 3.406321 2.446827 2.482490 0.000000 10 C 4.300447 1.108750 4.679107 2.734382 0.000000 11 C 3.786056 3.977823 5.380075 4.671232 2.898184 12 H 2.153835 5.555935 4.304308 4.975437 4.673614 13 H 1.089257 5.915047 2.488244 4.305022 5.389586 14 H 4.032890 5.009773 5.896800 5.545153 3.957743 15 S 5.131451 3.567639 6.374657 5.092661 2.689670 16 O 6.223780 4.208130 7.454098 6.000949 3.353424 17 O 4.926019 1.996855 5.605291 3.859169 1.432879 18 H 4.855148 1.803874 5.302193 3.384815 1.107027 19 H 4.298271 4.293916 5.824664 5.041110 3.188329 11 12 13 14 15 11 C 0.000000 12 H 2.715410 0.000000 13 H 4.657764 2.477521 0.000000 14 H 1.105816 2.407578 4.717739 0.000000 15 S 1.841885 4.335442 6.081908 2.412605 0.000000 16 O 2.602468 5.299080 7.179492 3.135510 1.465022 17 O 2.733347 4.862658 5.976535 3.617153 1.678367 18 H 3.035566 5.048888 5.927405 4.138396 2.939780 19 H 1.112833 3.237742 5.145177 1.757932 2.436406 16 17 18 19 16 O 0.000000 17 O 2.571458 0.000000 18 H 3.113830 2.085639 0.000000 19 H 2.577897 3.284030 2.925862 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 -3.168807 0.455717 -0.086418 2 6 0 -2.060108 1.284305 0.097939 3 6 0 -0.779475 0.731301 0.223422 4 6 0 -0.605363 -0.665410 0.163278 5 6 0 -1.724884 -1.489701 -0.040935 6 6 0 -2.998224 -0.930983 -0.162153 7 1 0 0.234256 2.670570 0.094090 8 1 0 -4.163317 0.888704 -0.176540 9 1 0 -2.192911 2.364764 0.142054 10 6 0 0.426472 1.614584 0.372070 11 6 0 0.737585 -1.266789 0.352813 12 1 0 -1.601987 -2.569668 -0.097036 13 1 0 -3.861609 -1.577305 -0.314841 14 1 0 0.789938 -2.307012 -0.018704 15 16 0 2.087790 -0.324595 -0.472872 16 8 0 3.157418 -0.325261 0.528219 17 8 0 1.418152 1.210661 -0.580064 18 1 0 0.853500 1.582667 1.392921 19 1 0 0.969750 -1.340527 1.438657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258417 0.6885351 0.5673106 ********************************************************************** 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 -- -1.16077 -1.11126 -1.07107 -1.00378 -0.98297 Alpha occ. eigenvalues -- -0.91675 -0.87005 -0.80695 -0.78785 -0.71642 Alpha occ. eigenvalues -- -0.65333 -0.62098 -0.60934 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54426 -0.53563 -0.52807 -0.51838 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46837 -0.45465 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39938 -0.36565 -0.35814 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01082 0.03006 0.04477 Alpha virt. eigenvalues -- 0.08390 0.11184 0.12387 0.13386 0.15740 Alpha virt. eigenvalues -- 0.16474 0.16929 0.17410 0.17637 0.18305 Alpha virt. eigenvalues -- 0.19062 0.19572 0.19951 0.20471 0.20777 Alpha virt. eigenvalues -- 0.20980 0.21372 0.21554 0.21826 0.22189 Alpha virt. eigenvalues -- 0.22969 0.23369 0.26554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904218 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207660 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111133 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845399 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851103 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811436 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779754 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703693 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558708 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861555 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790892 Mulliken charges: 1 1 C -0.166741 2 C -0.125145 3 C -0.100403 4 C 0.095782 5 C -0.207660 6 C -0.111133 7 H 0.154601 8 H 0.150858 9 H 0.148897 10 C -0.020740 11 C -0.611752 12 H 0.153603 13 H 0.145873 14 H 0.188564 15 S 1.220246 16 O -0.703693 17 O -0.558708 18 H 0.138445 19 H 0.209108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015883 2 C 0.023752 3 C -0.100403 4 C 0.095782 5 C -0.054058 6 C 0.034740 10 C 0.272305 11 C -0.214080 15 S 1.220246 16 O -0.703693 17 O -0.558708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9691 Y= -0.9163 Z= -0.8362 Tot= 4.1585 N-N= 3.411047560455D+02 E-N=-6.104258302674D+02 KE=-3.436898156565D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.8873257495,-1.0155467986,-0.1901498895|C,1.5971 582021,-1.5377396974,-0.0781540021|C,0.4991499238,-0.6800972157,0.0646 979813|C,0.6931442646,0.7149525734,0.0952629596|C,1.9932848713,1.23139 96296,-0.0366671045|C,3.0826409165,0.3698830097,-0.1757544807|H,-0.975 7881863,-2.2784798859,-0.2089342886|H,3.7388687183,-1.6854250805,-0.29 40138024|H,1.4453456661,-2.6162798089,-0.1042313024|C,-0.8978946556,-1 .2276194453,0.1359597542|C,-0.4545975189,1.6315097554,0.3043077909|H,2 .1549175749,2.307620379,-0.02243199|H,4.0879076172,0.7781179534,-0.271 9997692|H,-0.22507028,2.670221262,0.0022740196|S,-1.9751727227,1.12362 60972,-0.602579394|O,-3.0397022018,1.3411323554,0.3801502912|O,-1.7210 760382,-0.5233791262,-0.8018893731|H,-1.3344669925,-1.1478897341,1.150 1376858|H,-0.6942806182,1.6970622475,1.3890433338||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0789673|RMSD=9.386e-009|RMSF=7.669e-005|Dipole=1 .6113659,-0.0377037,-0.2807209|PG=C01 [X(C8H8O2S1)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 16:16:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8873257495,-1.0155467986,-0.1901498895 C,0,1.5971582021,-1.5377396974,-0.0781540021 C,0,0.4991499238,-0.6800972157,0.0646979813 C,0,0.6931442646,0.7149525734,0.0952629596 C,0,1.9932848713,1.2313996296,-0.0366671045 C,0,3.0826409165,0.3698830097,-0.1757544807 H,0,-0.9757881863,-2.2784798859,-0.2089342886 H,0,3.7388687183,-1.6854250805,-0.2940138024 H,0,1.4453456661,-2.6162798089,-0.1042313024 C,0,-0.8978946556,-1.2276194453,0.1359597542 C,0,-0.4545975189,1.6315097554,0.3043077909 H,0,2.1549175749,2.307620379,-0.02243199 H,0,4.0879076172,0.7781179534,-0.2719997692 H,0,-0.22507028,2.670221262,0.0022740196 S,0,-1.9751727227,1.1236260972,-0.602579394 O,0,-3.0397022018,1.3411323554,0.3801502912 O,0,-1.7210760382,-0.5233791262,-0.8018893731 H,0,-1.3344669925,-1.1478897341,1.1501376858 H,0,-0.6942806182,1.6970622475,1.3890433338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3992 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4006 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4088 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5022 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4052 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3958 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4329 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.107 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1058 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8419 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1128 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6784 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.897 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0244 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0777 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2347 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8047 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9605 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.042 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7135 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2063 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2958 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5498 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1301 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3066 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.974 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7175 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2137 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9346 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8516 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3303 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 108.9107 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.5797 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 102.8186 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.9978 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 109.7348 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.4106 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.5116 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 109.8988 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.2104 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.8097 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 108.5645 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 103.2179 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 101.7753 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5944 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 119.4427 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7676 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.1045 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5711 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5569 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6272 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4556 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7117 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2056 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0308 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7646 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8411 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.1073 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8394 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3687 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9285 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8634 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -15.8817 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -129.6577 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 108.4026 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 161.8708 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 48.0948 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -73.8449 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9816 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5206 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2342 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2637 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -162.4338 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -40.5336 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 81.2504 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 19.3731 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 141.2733 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -96.9427 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2528 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6645 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7519 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1654 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -63.2704 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) 176.247 calculate D2E/DX2 analytically ! ! D39 D(18,10,17,15) 60.3783 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) 137.4046 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) 23.7731 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -97.8449 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 148.5236 calculate D2E/DX2 analytically ! ! D44 D(19,11,15,16) 14.8801 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) -98.7514 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 26.7428 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) -82.0493 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 2.887326 -1.015547 -0.190150 2 6 0 1.597158 -1.537740 -0.078154 3 6 0 0.499150 -0.680097 0.064698 4 6 0 0.693144 0.714953 0.095263 5 6 0 1.993285 1.231400 -0.036667 6 6 0 3.082641 0.369883 -0.175754 7 1 0 -0.975788 -2.278480 -0.208934 8 1 0 3.738869 -1.685425 -0.294014 9 1 0 1.445346 -2.616280 -0.104231 10 6 0 -0.897895 -1.227619 0.135960 11 6 0 -0.454598 1.631510 0.304308 12 1 0 2.154918 2.307620 -0.022432 13 1 0 4.087908 0.778118 -0.272000 14 1 0 -0.225070 2.670221 0.002274 15 16 0 -1.975173 1.123626 -0.602579 16 8 0 -3.039702 1.341132 0.380150 17 8 0 -1.721076 -0.523379 -0.801889 18 1 0 -1.334467 -1.147890 1.150138 19 1 0 -0.694281 1.697062 1.389043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.425048 1.400564 0.000000 4 C 2.809007 2.433503 1.408805 0.000000 5 C 2.423146 2.797637 2.428278 1.405165 0.000000 6 C 1.399204 2.419754 2.799054 2.429448 1.395798 7 H 4.064358 2.680644 2.192064 3.440713 4.600470 8 H 1.088416 2.157621 3.411032 3.897408 3.408982 9 H 2.156162 1.089484 2.161626 3.420923 3.887086 10 C 3.805156 2.523353 1.502196 2.511304 3.799407 11 C 4.291835 3.794749 2.512086 1.483606 2.503693 12 H 3.407050 3.886000 3.416960 2.165000 1.088384 13 H 2.159937 3.406553 3.888308 3.415156 2.155989 14 H 4.827931 4.586275 3.428269 2.162138 2.644395 15 S 5.328231 4.485470 3.133839 2.788174 4.010053 16 O 6.403814 5.477081 4.087585 3.795709 5.051409 17 O 4.674807 3.544489 2.388501 2.857763 4.178671 18 H 4.431413 3.202360 2.181550 2.948584 4.259514 19 H 4.762353 4.226973 2.971372 2.136201 3.077743 6 7 8 9 10 6 C 0.000000 7 H 4.846212 0.000000 8 H 2.160766 4.752572 0.000000 9 H 3.406321 2.446827 2.482490 0.000000 10 C 4.300447 1.108750 4.679107 2.734382 0.000000 11 C 3.786056 3.977823 5.380075 4.671232 2.898184 12 H 2.153835 5.555935 4.304308 4.975437 4.673614 13 H 1.089257 5.915047 2.488244 4.305022 5.389586 14 H 4.032890 5.009773 5.896800 5.545153 3.957743 15 S 5.131451 3.567639 6.374657 5.092661 2.689670 16 O 6.223780 4.208130 7.454098 6.000949 3.353424 17 O 4.926019 1.996855 5.605291 3.859169 1.432879 18 H 4.855148 1.803874 5.302193 3.384815 1.107027 19 H 4.298271 4.293916 5.824664 5.041110 3.188329 11 12 13 14 15 11 C 0.000000 12 H 2.715410 0.000000 13 H 4.657764 2.477521 0.000000 14 H 1.105816 2.407578 4.717739 0.000000 15 S 1.841885 4.335442 6.081908 2.412605 0.000000 16 O 2.602468 5.299080 7.179492 3.135510 1.465022 17 O 2.733347 4.862658 5.976535 3.617153 1.678367 18 H 3.035566 5.048888 5.927405 4.138396 2.939780 19 H 1.112833 3.237742 5.145177 1.757932 2.436406 16 17 18 19 16 O 0.000000 17 O 2.571458 0.000000 18 H 3.113830 2.085639 0.000000 19 H 2.577897 3.284030 2.925862 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 -3.168807 0.455717 -0.086418 2 6 0 -2.060108 1.284305 0.097939 3 6 0 -0.779475 0.731301 0.223422 4 6 0 -0.605363 -0.665410 0.163278 5 6 0 -1.724884 -1.489701 -0.040935 6 6 0 -2.998224 -0.930983 -0.162153 7 1 0 0.234256 2.670570 0.094090 8 1 0 -4.163317 0.888704 -0.176540 9 1 0 -2.192911 2.364764 0.142054 10 6 0 0.426472 1.614584 0.372070 11 6 0 0.737585 -1.266789 0.352813 12 1 0 -1.601987 -2.569668 -0.097036 13 1 0 -3.861609 -1.577305 -0.314841 14 1 0 0.789938 -2.307012 -0.018704 15 16 0 2.087790 -0.324595 -0.472872 16 8 0 3.157418 -0.325261 0.528219 17 8 0 1.418152 1.210661 -0.580064 18 1 0 0.853500 1.582667 1.392921 19 1 0 0.969750 -1.340527 1.438657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258417 0.6885351 0.5673106 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 341.1047560455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673176303E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.62D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.49 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 -- -1.16077 -1.11126 -1.07107 -1.00378 -0.98297 Alpha occ. eigenvalues -- -0.91675 -0.87005 -0.80695 -0.78785 -0.71642 Alpha occ. eigenvalues -- -0.65333 -0.62098 -0.60934 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54426 -0.53563 -0.52807 -0.51838 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46837 -0.45465 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39938 -0.36565 -0.35814 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01082 0.03006 0.04477 Alpha virt. eigenvalues -- 0.08390 0.11184 0.12387 0.13386 0.15740 Alpha virt. eigenvalues -- 0.16474 0.16929 0.17410 0.17637 0.18305 Alpha virt. eigenvalues -- 0.19062 0.19572 0.19951 0.20471 0.20777 Alpha virt. eigenvalues -- 0.20980 0.21372 0.21554 0.21826 0.22189 Alpha virt. eigenvalues -- 0.22969 0.23369 0.26554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904218 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207660 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111133 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845399 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851103 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811436 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779754 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703693 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558708 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861555 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790892 Mulliken charges: 1 1 C -0.166741 2 C -0.125145 3 C -0.100403 4 C 0.095782 5 C -0.207660 6 C -0.111133 7 H 0.154601 8 H 0.150858 9 H 0.148897 10 C -0.020740 11 C -0.611752 12 H 0.153603 13 H 0.145873 14 H 0.188564 15 S 1.220246 16 O -0.703693 17 O -0.558708 18 H 0.138445 19 H 0.209108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015883 2 C 0.023752 3 C -0.100403 4 C 0.095782 5 C -0.054058 6 C 0.034740 10 C 0.272305 11 C -0.214080 15 S 1.220246 16 O -0.703693 17 O -0.558708 APT charges: 1 1 C -0.263809 2 C -0.105732 3 C -0.145886 4 C 0.210410 5 C -0.271884 6 C -0.104209 7 H 0.129600 8 H 0.194153 9 H 0.173433 10 C 0.101535 11 C -0.820499 12 H 0.180947 13 H 0.181973 14 H 0.213928 15 S 1.587437 16 O -0.817271 17 O -0.760285 18 H 0.108443 19 H 0.207694 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069656 2 C 0.067702 3 C -0.145886 4 C 0.210410 5 C -0.090937 6 C 0.077764 10 C 0.339577 11 C -0.398877 15 S 1.587437 16 O -0.817271 17 O -0.760285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9691 Y= -0.9163 Z= -0.8362 Tot= 4.1585 N-N= 3.411047560455D+02 E-N=-6.104258302554D+02 KE=-3.436898156339D+01 Exact polarizability: 142.043 -3.470 102.839 8.192 -0.299 38.579 Approx polarizability: 106.399 -5.822 95.479 10.276 -0.275 30.860 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 --- -5.3164 -2.8623 -1.1540 0.0196 0.1375 0.8309 Low frequencies --- 46.0834 115.5174 147.0546 Diagonal vibrational polarizability: 36.9407603 35.4105651 54.1498668 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 -- 46.0819 115.5174 147.0545 Red. masses -- 5.4252 4.9099 3.6173 Frc consts -- 0.0068 0.0386 0.0461 IR Inten -- 4.5061 3.4511 5.3626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 -0.09 -0.01 0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 -0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 0.06 -0.09 5 6 -0.03 0.01 -0.06 0.04 0.02 -0.16 0.04 0.02 -0.16 6 6 -0.04 0.02 0.11 0.06 0.04 -0.21 0.00 -0.04 -0.03 7 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 -0.40 8 1 -0.02 0.04 0.32 0.04 0.03 0.06 -0.11 -0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 -0.02 0.19 10 6 0.02 -0.01 -0.15 0.06 -0.03 -0.01 -0.07 0.10 -0.16 11 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 -0.01 0.09 0.09 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 0.10 0.03 -0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 0.03 -0.07 -0.05 14 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 0.03 0.03 0.27 15 16 0.09 0.01 0.04 -0.04 -0.08 0.01 0.02 -0.02 0.05 16 8 -0.14 0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 -0.02 17 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.18 0.08 0.01 0.04 18 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 -0.17 0.32 -0.11 19 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 0.26 0.12 4 5 6 A A A Frequencies -- 236.7232 270.7813 296.5053 Red. masses -- 3.8912 4.9017 5.1569 Frc consts -- 0.1285 0.2118 0.2671 IR Inten -- 13.4317 3.2013 20.0062 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 -0.08 -0.02 -0.03 2 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 -0.11 0.05 -0.05 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 -0.10 0.08 0.03 4 6 0.04 0.05 0.15 0.05 0.03 -0.05 -0.02 0.09 -0.02 5 6 0.07 0.00 0.13 0.12 -0.03 -0.10 0.02 0.04 -0.01 6 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 -0.01 -0.02 0.05 7 1 -0.11 0.06 -0.31 0.12 0.06 0.29 0.19 -0.02 0.46 8 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 -0.10 -0.07 -0.06 9 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 -0.15 0.04 -0.10 10 6 -0.02 0.13 -0.09 0.09 0.00 0.07 0.03 -0.12 0.13 11 6 0.02 -0.02 -0.08 0.01 0.06 0.10 0.03 0.17 -0.01 12 1 0.10 0.00 0.24 0.17 -0.02 -0.20 0.07 0.05 -0.03 13 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 0.01 -0.07 0.13 14 1 -0.05 0.04 -0.27 0.07 -0.04 0.42 0.04 0.13 0.10 15 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 0.15 0.06 -0.01 16 8 -0.11 -0.21 0.07 -0.30 -0.10 0.12 0.07 -0.19 0.08 17 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 -0.21 -0.13 -0.16 18 1 0.05 0.37 -0.12 0.13 -0.21 0.06 0.17 -0.49 0.05 19 1 0.14 -0.24 -0.12 0.04 0.37 0.13 0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.0305 351.3459 431.1075 Red. masses -- 3.8747 4.5265 3.4681 Frc consts -- 0.2655 0.3292 0.3798 IR Inten -- 7.5692 13.1165 39.5791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 2 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 3 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 4 6 0.06 0.17 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 5 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 7 1 0.13 0.10 -0.02 -0.23 0.01 -0.12 0.20 0.08 0.41 8 1 -0.04 -0.17 0.02 0.08 0.12 0.17 0.02 -0.07 0.12 9 1 -0.16 0.05 -0.27 0.26 0.03 -0.40 -0.08 -0.03 0.21 10 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 11 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 12 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 13 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 14 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 17 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.02 0.10 -0.15 18 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 19 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.5785 468.5758 558.3109 Red. masses -- 3.0398 3.5908 4.0341 Frc consts -- 0.3556 0.4645 0.7409 IR Inten -- 9.7796 0.2411 5.8803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 7 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 8 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 12 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.18 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 18 1 0.09 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4695 643.9665 692.1706 Red. masses -- 5.5012 7.6751 4.5364 Frc consts -- 1.0846 1.8753 1.2805 IR Inten -- 5.6230 71.9122 23.8893 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 0.06 -0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 7 1 -0.09 -0.17 -0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 8 1 0.09 -0.15 -0.19 0.01 0.01 -0.08 -0.16 -0.02 0.03 9 1 -0.01 0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 10 6 -0.09 -0.19 -0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 11 6 -0.09 0.11 -0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 12 1 0.11 -0.22 -0.32 0.05 0.07 -0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 14 1 -0.11 0.16 -0.24 0.03 0.09 -0.17 0.25 0.04 0.05 15 16 -0.02 0.00 0.02 -0.08 0.25 -0.01 -0.10 0.03 0.07 16 8 0.01 0.01 -0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 17 8 0.09 0.03 -0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 18 1 -0.15 -0.26 -0.07 -0.01 -0.09 0.00 0.21 0.08 -0.10 19 1 -0.04 -0.10 -0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.5656 798.3525 831.0086 Red. masses -- 4.7987 1.2221 5.2392 Frc consts -- 1.5590 0.4589 2.1317 IR Inten -- 26.7127 49.9964 8.1540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 0.01 -0.03 0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 8 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 9 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 11 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 18 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.6603 881.1944 902.3313 Red. masses -- 1.7962 2.9404 1.4701 Frc consts -- 0.7875 1.3452 0.7052 IR Inten -- 82.6278 5.0518 11.7172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.03 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.08 -0.07 -0.13 8 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 10 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 11 6 -0.05 0.09 0.17 0.22 -0.01 0.06 0.04 0.01 0.06 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.06 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 17 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 18 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 22 23 24 A A A Frequencies -- 949.1091 971.6202 984.8285 Red. masses -- 1.5609 1.7186 1.7035 Frc consts -- 0.8284 0.9559 0.9735 IR Inten -- 8.8037 6.7655 0.7019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 0.20 0.16 0.23 0.24 0.21 0.34 -0.07 -0.06 -0.10 8 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 9 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 10 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 11 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.04 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 13 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 14 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 15 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 17 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 18 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 19 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 25 26 27 A A A Frequencies -- 1048.2374 1067.9736 1084.5596 Red. masses -- 1.8527 6.4174 2.4214 Frc consts -- 1.1994 4.3125 1.6781 IR Inten -- 80.6803 149.6244 78.8659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 2 6 0.06 0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 3 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 4 6 -0.05 -0.08 0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 5 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 0.02 -0.05 0.01 6 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 7 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 8 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 9 1 -0.15 -0.01 0.02 0.23 0.06 0.00 -0.08 -0.03 0.01 10 6 0.06 -0.04 -0.02 -0.03 0.07 0.02 0.16 -0.10 -0.14 11 6 -0.01 -0.02 -0.04 0.04 0.01 -0.03 0.03 0.01 0.03 12 1 -0.09 0.02 0.08 0.20 0.00 0.04 -0.11 -0.05 -0.07 13 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 14 1 0.60 0.03 -0.04 -0.21 -0.03 0.10 -0.52 -0.04 0.06 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 0.03 0.00 0.03 16 8 -0.09 0.00 -0.07 -0.32 0.00 -0.29 -0.05 0.00 -0.05 17 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 18 1 -0.09 0.09 0.04 0.30 -0.03 -0.12 -0.20 -0.02 0.04 19 1 -0.65 0.06 0.12 0.10 0.11 -0.03 0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1104.1553 1131.3213 1150.3794 Red. masses -- 2.5050 1.2979 1.4232 Frc consts -- 1.7994 0.9787 1.1097 IR Inten -- 7.1293 20.4406 8.2755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.01 0.00 0.02 0.00 -0.09 0.03 -0.01 2 6 -0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 0.08 0.01 3 6 0.07 -0.07 0.02 -0.01 -0.02 0.02 -0.03 -0.01 -0.01 4 6 0.02 0.11 0.05 0.01 0.01 0.00 -0.02 -0.03 -0.01 5 6 -0.08 -0.03 -0.03 -0.01 -0.01 0.00 0.06 -0.04 0.01 6 6 0.02 -0.11 -0.01 -0.01 -0.03 0.00 -0.08 -0.06 -0.01 7 1 0.20 0.02 -0.03 0.48 -0.01 -0.34 -0.07 0.02 0.08 8 1 -0.12 -0.15 -0.02 0.01 0.04 0.01 0.08 0.42 0.04 9 1 0.39 0.06 0.07 0.18 0.02 0.03 0.47 0.13 0.06 10 6 0.12 -0.04 -0.12 -0.03 0.01 0.09 -0.01 0.02 0.00 11 6 0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 12 1 0.43 0.02 0.11 0.13 0.00 0.02 0.41 0.00 0.04 13 1 -0.15 0.12 0.00 -0.03 0.01 0.00 0.26 -0.50 0.00 14 1 0.34 -0.01 0.03 0.01 -0.01 0.01 -0.03 0.01 -0.03 15 16 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.05 0.00 0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 17 8 -0.10 0.04 0.09 0.04 0.01 -0.09 0.01 -0.01 0.00 18 1 -0.08 -0.10 -0.01 -0.68 0.01 0.34 0.15 0.03 -0.06 19 1 -0.50 -0.02 0.11 0.04 0.03 -0.01 0.12 0.02 -0.02 31 32 33 A A A Frequencies -- 1156.8283 1199.9468 1236.8609 Red. masses -- 1.4208 1.1322 1.2306 Frc consts -- 1.1203 0.9605 1.1092 IR Inten -- 9.1601 54.7257 25.5786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.00 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 8 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 9 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 10 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 11 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 12 1 0.39 -0.04 0.05 -0.20 -0.03 0.00 -0.36 -0.05 -0.04 13 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 14 1 0.14 -0.06 0.10 -0.35 -0.19 0.56 -0.26 0.07 -0.26 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 34 35 36 A A A Frequencies -- 1245.9237 1265.0800 1268.5709 Red. masses -- 1.2905 1.2180 1.1271 Frc consts -- 1.1803 1.1485 1.0687 IR Inten -- 30.1021 18.6413 26.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 7 1 -0.27 -0.05 0.05 -0.40 0.03 0.46 0.44 0.17 0.48 8 1 0.00 0.01 0.00 -0.12 -0.20 -0.02 0.07 0.11 0.02 9 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.05 -0.02 0.00 10 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.03 -0.06 -0.03 11 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 12 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 -0.04 0.03 0.00 0.02 0.00 0.00 14 1 0.45 -0.04 0.21 -0.28 0.01 -0.10 0.14 -0.01 0.10 15 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.27 -0.11 0.10 -0.50 0.26 0.21 0.05 0.67 -0.03 19 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.9561 1294.1606 1354.1705 Red. masses -- 1.8454 1.5718 4.1417 Frc consts -- 1.7618 1.5510 4.4748 IR Inten -- 24.1203 39.5537 5.3218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 0.02 -0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 0.05 0.16 0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 -0.04 0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 -0.06 0.00 -0.05 -0.03 -0.01 0.13 -0.09 0.01 6 6 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 -0.03 -0.03 0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 8 1 -0.05 -0.08 -0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 9 1 0.63 0.05 0.08 -0.39 -0.05 -0.05 -0.47 0.08 -0.05 10 6 -0.09 -0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 11 6 0.08 -0.06 0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 12 1 -0.65 -0.12 -0.09 0.34 0.01 0.04 -0.45 -0.15 -0.07 13 1 0.01 -0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 14 1 0.07 0.00 -0.10 -0.30 -0.01 -0.08 0.17 0.05 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 0.01 18 1 0.01 0.15 -0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 19 1 -0.05 0.13 0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1752 1532.5035 1638.7688 Red. masses -- 4.9313 5.0451 10.4131 Frc consts -- 6.4519 6.9810 16.4766 IR Inten -- 14.5694 39.0586 3.9564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 8 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.07 -0.12 -0.02 9 1 0.04 0.16 0.01 0.46 0.10 0.06 0.09 -0.09 0.00 10 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 14 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 43 44 45 A A A Frequencies -- 1650.0217 2653.2741 2655.4432 Red. masses -- 10.9644 1.0843 1.0856 Frc consts -- 17.5879 4.4976 4.5102 IR Inten -- 16.8278 61.5358 93.9901 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.02 -0.01 -0.04 0.25 -0.05 0.08 -0.51 0.09 8 1 0.08 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.05 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 11 6 0.03 -0.01 0.01 -0.01 -0.03 -0.06 0.00 -0.02 -0.03 12 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 -0.04 0.50 0.15 -0.02 0.26 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.02 -0.07 0.02 -0.14 -0.01 -0.34 0.27 0.01 0.66 19 1 0.04 -0.02 -0.03 0.16 -0.08 0.70 0.08 -0.04 0.35 46 47 48 A A A Frequencies -- 2720.0008 2734.3479 2747.4671 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6265 4.7570 IR Inten -- 60.5295 89.6063 14.0804 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 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 0.03 0.01 7 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.34 -0.08 14 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1316 2757.8064 2766.7923 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7763 4.8024 4.8672 IR Inten -- 64.3916 213.3548 136.1614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 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 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 8 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 9 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 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 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.05 0.48 0.03 13 1 0.48 0.36 0.08 0.16 0.11 0.03 0.41 0.31 0.07 14 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 743.964952621.131563181.22245 X 0.99998 0.00026 0.00616 Y -0.00031 0.99996 0.00944 Z -0.00615 -0.00944 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11642 0.03304 0.02723 Rotational constants (GHZ): 2.42584 0.68854 0.56731 Zero-point vibrational energy 356049.0 (Joules/Mol) 85.09776 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.30 166.20 211.58 340.59 389.59 (Kelvin) 426.60 490.67 505.51 620.27 641.09 674.18 803.28 832.29 926.52 995.88 1068.38 1148.65 1195.63 1241.17 1267.84 1298.25 1365.55 1397.94 1416.95 1508.18 1536.57 1560.44 1588.63 1627.72 1655.14 1664.42 1726.45 1779.56 1792.60 1820.17 1825.19 1831.50 1862.01 1948.35 2144.03 2204.93 2357.82 2374.01 3817.46 3820.59 3913.47 3934.11 3952.99 3959.70 3967.86 3980.79 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145946 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056645 Sum of electronic and thermal Energies= 0.066034 Sum of electronic and thermal Enthalpies= 0.066978 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.990 36.542 95.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.344 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.937 3.174 Vibration 3 0.617 1.906 2.710 Vibration 4 0.656 1.785 1.827 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.371 0.809 Vibration 11 0.826 1.320 0.742 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645581D-46 -46.190049 -106.356518 Total V=0 0.153803D+17 16.186965 37.271865 Vib (Bot) 0.845810D-60 -60.072727 -138.322566 Vib (Bot) 1 0.448763D+01 0.652017 1.501325 Vib (Bot) 2 0.177087D+01 0.248186 0.571469 Vib (Bot) 3 0.138003D+01 0.139889 0.322106 Vib (Bot) 4 0.829542D+00 -0.081161 -0.186881 Vib (Bot) 5 0.713434D+00 -0.146646 -0.337666 Vib (Bot) 6 0.642650D+00 -0.192025 -0.442155 Vib (Bot) 7 0.544127D+00 -0.264299 -0.608572 Vib (Bot) 8 0.524663D+00 -0.280120 -0.644999 Vib (Bot) 9 0.403816D+00 -0.393816 -0.906796 Vib (Bot) 10 0.386242D+00 -0.413141 -0.951291 Vib (Bot) 11 0.360404D+00 -0.443211 -1.020530 Vib (Bot) 12 0.278838D+00 -0.554649 -1.277126 Vib (Bot) 13 0.263827D+00 -0.578681 -1.332463 Vib (V=0) 0.201506D+03 2.304287 5.305817 Vib (V=0) 1 0.501540D+01 0.700306 1.612513 Vib (V=0) 2 0.234010D+01 0.369234 0.850194 Vib (V=0) 3 0.196782D+01 0.293985 0.676924 Vib (V=0) 4 0.146858D+01 0.166897 0.384294 Vib (V=0) 5 0.137120D+01 0.137100 0.315685 Vib (V=0) 6 0.131425D+01 0.118677 0.273264 Vib (V=0) 7 0.123897D+01 0.093060 0.214279 Vib (V=0) 8 0.122476D+01 0.088050 0.202742 Vib (V=0) 9 0.114270D+01 0.057933 0.133397 Vib (V=0) 10 0.113181D+01 0.053773 0.123817 Vib (V=0) 11 0.111635D+01 0.047802 0.110067 Vib (V=0) 12 0.107249D+01 0.030395 0.069988 Vib (V=0) 13 0.106534D+01 0.027486 0.063290 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891588D+06 5.950164 13.700759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087807 -0.000146803 0.000006357 2 6 0.000156768 -0.000035616 -0.000018312 3 6 -0.000050378 0.000128680 0.000021846 4 6 -0.000095532 -0.000097044 0.000013877 5 6 0.000153448 0.000026301 -0.000017025 6 6 -0.000033959 0.000167573 0.000001743 7 1 0.000005717 -0.000006061 0.000008151 8 1 0.000025059 0.000012887 -0.000004525 9 1 -0.000023532 -0.000007330 0.000004029 10 6 -0.000042111 0.000017479 -0.000018986 11 6 -0.000090887 -0.000099880 -0.000127404 12 1 -0.000016965 0.000001832 0.000003719 13 1 0.000015103 -0.000022385 0.000000788 14 1 0.000026407 0.000028931 0.000046459 15 16 0.000035377 0.000255663 0.000122073 16 8 0.000023782 -0.000024380 -0.000036869 17 8 -0.000002872 -0.000239069 -0.000031585 18 1 0.000000364 -0.000002731 0.000004306 19 1 0.000002017 0.000041954 0.000021360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255663 RMS 0.000076687 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203145 RMS 0.000033970 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01782 0.01823 0.02267 0.02700 0.02777 Eigenvalues --- 0.02996 0.03306 0.03747 0.04164 0.04467 Eigenvalues --- 0.06089 0.07067 0.08309 0.08368 0.08939 Eigenvalues --- 0.09100 0.10927 0.11038 0.11095 0.11842 Eigenvalues --- 0.14165 0.14529 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19363 0.21252 0.24587 0.25092 Eigenvalues --- 0.25231 0.25793 0.26356 0.26461 0.27383 Eigenvalues --- 0.27935 0.28124 0.33881 0.38445 0.40287 Eigenvalues --- 0.48147 0.49162 0.52707 0.53178 0.53606 Eigenvalues --- 0.68721 Angle between quadratic step and forces= 53.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052652 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63870 -0.00005 0.00000 -0.00045 -0.00045 2.63825 R2 2.64411 0.00012 0.00000 0.00058 0.00058 2.64469 R3 2.05681 0.00001 0.00000 0.00004 0.00004 2.05685 R4 2.64668 0.00011 0.00000 0.00050 0.00050 2.64719 R5 2.05883 0.00001 0.00000 0.00003 0.00003 2.05886 R6 2.66226 -0.00004 0.00000 -0.00048 -0.00048 2.66178 R7 2.83874 0.00005 0.00000 0.00014 0.00014 2.83888 R8 2.65538 0.00011 0.00000 0.00052 0.00052 2.65590 R9 2.80361 0.00000 0.00000 -0.00002 -0.00002 2.80359 R10 2.63768 -0.00005 0.00000 -0.00043 -0.00043 2.63724 R11 2.05675 0.00000 0.00000 -0.00003 -0.00003 2.05672 R12 2.05840 0.00001 0.00000 0.00001 0.00001 2.05841 R13 2.09523 0.00000 0.00000 0.00002 0.00002 2.09525 R14 2.70775 -0.00002 0.00000 -0.00020 -0.00020 2.70755 R15 2.09198 0.00000 0.00000 0.00003 0.00003 2.09201 R16 2.08969 0.00002 0.00000 0.00015 0.00015 2.08984 R17 3.48066 -0.00008 0.00000 -0.00081 -0.00081 3.47985 R18 2.10295 0.00002 0.00000 0.00019 0.00019 2.10314 R19 2.76849 -0.00005 0.00000 -0.00011 -0.00011 2.76838 R20 3.17165 0.00020 0.00000 0.00148 0.00148 3.17313 A1 2.09260 0.00000 0.00000 0.00006 0.00006 2.09265 A2 2.09482 0.00002 0.00000 0.00041 0.00041 2.09523 A3 2.09575 -0.00003 0.00000 -0.00047 -0.00047 2.09528 A4 2.09849 0.00000 0.00000 -0.00006 -0.00006 2.09843 A5 2.09099 0.00002 0.00000 0.00042 0.00042 2.09141 A6 2.09371 -0.00002 0.00000 -0.00036 -0.00036 2.09334 A7 2.09513 -0.00001 0.00000 -0.00003 -0.00003 2.09510 A8 2.10685 -0.00001 0.00000 -0.00001 -0.00001 2.10684 A9 2.08054 0.00001 0.00000 0.00003 0.00003 2.08057 A10 2.08210 0.00001 0.00000 0.00015 0.00015 2.08226 A11 2.10399 0.00001 0.00000 -0.00008 -0.00008 2.10391 A12 2.09667 -0.00002 0.00000 -0.00006 -0.00006 2.09660 A13 2.09975 -0.00001 0.00000 -0.00014 -0.00014 2.09960 A14 2.09394 -0.00001 0.00000 -0.00026 -0.00026 2.09368 A15 2.08946 0.00002 0.00000 0.00041 0.00041 2.08987 A16 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A17 2.09325 -0.00003 0.00000 -0.00046 -0.00046 2.09280 A18 2.09181 0.00003 0.00000 0.00043 0.00043 2.09224 A19 1.97799 0.00000 0.00000 -0.00011 -0.00011 1.97787 A20 1.90085 0.00000 0.00000 0.00020 0.00020 1.90105 A21 1.96489 -0.00001 0.00000 -0.00013 -0.00013 1.96476 A22 1.79452 0.00000 0.00000 0.00014 0.00014 1.79466 A23 1.90237 0.00000 0.00000 -0.00014 -0.00014 1.90223 A24 1.91523 0.00001 0.00000 0.00007 0.00007 1.91530 A25 1.96193 -0.00001 0.00000 -0.00009 -0.00009 1.96184 A26 1.98115 0.00002 0.00000 0.00002 0.00002 1.98117 A27 1.91810 0.00000 0.00000 0.00006 0.00006 1.91816 A28 1.87117 0.00002 0.00000 0.00062 0.00062 1.87180 A29 1.82927 -0.00003 0.00000 -0.00098 -0.00098 1.82830 A30 1.89481 0.00000 0.00000 0.00030 0.00030 1.89511 A31 1.80149 0.00002 0.00000 0.00039 0.00039 1.80188 A32 1.77631 0.00000 0.00000 0.00014 0.00014 1.77646 A33 1.91278 -0.00001 0.00000 -0.00074 -0.00074 1.91205 A34 2.08467 -0.00005 0.00000 -0.00053 -0.00053 2.08413 D1 -0.01340 0.00000 0.00000 0.00011 0.00011 -0.01328 D2 3.12596 0.00000 0.00000 0.00013 0.00013 3.12609 D3 3.13411 0.00000 0.00000 0.00013 0.00013 3.13424 D4 -0.00972 0.00000 0.00000 0.00015 0.00015 -0.00957 D5 0.01095 0.00000 0.00000 -0.00007 -0.00007 0.01087 D6 -3.13209 0.00000 0.00000 -0.00012 -0.00012 -3.13221 D7 -3.13656 0.00000 0.00000 -0.00009 -0.00009 -3.13665 D8 0.00359 0.00000 0.00000 -0.00014 -0.00014 0.00345 D9 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D10 3.10258 0.00000 0.00000 -0.00006 -0.00006 3.10252 D11 -3.13882 0.00000 0.00000 -0.00004 -0.00004 -3.13886 D12 -0.03678 0.00000 0.00000 -0.00007 -0.00007 -0.03685 D13 0.01465 0.00000 0.00000 -0.00009 -0.00009 0.01456 D14 -3.09567 0.00001 0.00000 -0.00020 -0.00020 -3.09587 D15 -3.08799 0.00000 0.00000 -0.00006 -0.00006 -3.08805 D16 0.08488 0.00000 0.00000 -0.00018 -0.00018 0.08471 D17 -0.27719 0.00001 0.00000 0.00082 0.00082 -0.27637 D18 -2.26295 0.00001 0.00000 0.00059 0.00059 -2.26237 D19 1.89198 0.00000 0.00000 0.00044 0.00044 1.89243 D20 2.82518 0.00002 0.00000 0.00079 0.00079 2.82597 D21 0.83941 0.00001 0.00000 0.00056 0.00056 0.83997 D22 -1.28884 0.00001 0.00000 0.00041 0.00041 -1.28842 D23 -0.01713 0.00000 0.00000 0.00013 0.00013 -0.01700 D24 3.13323 0.00000 0.00000 0.00010 0.00010 3.13333 D25 3.09332 0.00000 0.00000 0.00024 0.00024 3.09356 D26 -0.03951 0.00000 0.00000 0.00021 0.00021 -0.03930 D27 -2.83500 -0.00004 0.00000 -0.00132 -0.00132 -2.83632 D28 -0.70745 -0.00001 0.00000 -0.00054 -0.00054 -0.70799 D29 1.41809 0.00001 0.00000 -0.00009 -0.00009 1.41800 D30 0.33812 -0.00003 0.00000 -0.00143 -0.00143 0.33669 D31 2.46568 0.00000 0.00000 -0.00066 -0.00066 2.46503 D32 -1.69197 0.00002 0.00000 -0.00021 -0.00021 -1.69218 D33 0.00441 0.00000 0.00000 -0.00005 -0.00005 0.00436 D34 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D35 3.13726 0.00000 0.00000 -0.00002 -0.00002 3.13724 D36 -0.00289 0.00000 0.00000 0.00003 0.00003 -0.00286 D37 -1.10428 0.00002 0.00000 0.00058 0.00058 -1.10370 D38 3.07609 0.00002 0.00000 0.00055 0.00055 3.07664 D39 1.05380 0.00001 0.00000 0.00060 0.00060 1.05440 D40 2.39816 -0.00001 0.00000 0.00034 0.00034 2.39850 D41 0.41492 -0.00001 0.00000 0.00095 0.00095 0.41587 D42 -1.70772 0.00000 0.00000 0.00070 0.00070 -1.70702 D43 2.59223 0.00000 0.00000 0.00132 0.00132 2.59354 D44 0.25971 -0.00002 0.00000 0.00002 0.00002 0.25972 D45 -1.72354 -0.00002 0.00000 0.00063 0.00063 -1.72290 D46 0.46675 0.00000 0.00000 -0.00108 -0.00108 0.46567 D47 -1.43203 -0.00002 0.00000 -0.00132 -0.00132 -1.43335 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 16:16:30 2017.