Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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 -6.02421 -0.61999 0.00026 C -4.6514 -0.61999 0.00026 C -3.92947 0.60513 0.00026 C -4.64734 1.829 0.00063 C -6.06875 1.79962 0.00079 C -6.74026 0.60165 0.0005 H -2.17955 -0.22078 -0.55262 H -6.58494 -1.56634 0.00018 H -4.08662 -1.56431 0.00004 C -2.50774 0.63467 0. C -3.92459 3.05372 0.00075 H -6.61599 2.75408 0.00087 H -7.83989 0.57528 0.0006 H -4.33318 3.73603 -0.71508 S -1.98879 1.44432 -0.36689 O -0.59289 1.44432 -0.36689 O -2.67825 2.65808 -0.36689 H -3.91241 3.48756 0.97877 H -2.1942 0.4985 1.01393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.0293 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,17) 1.3583 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.3959 estimate D2E/DX2 ! ! R20 R(15,17) 1.3959 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 106.8665 estimate D2E/DX2 ! ! A20 A(3,10,15) 121.3642 estimate D2E/DX2 ! ! A21 A(3,10,19) 106.8665 estimate D2E/DX2 ! ! A22 A(7,10,15) 106.8665 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.3241 estimate D2E/DX2 ! ! A24 A(15,10,19) 106.8665 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.7963 estimate D2E/DX2 ! ! A26 A(4,11,17) 102.4426 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.7963 estimate D2E/DX2 ! ! A28 A(14,11,17) 110.7963 estimate D2E/DX2 ! ! A29 A(14,11,18) 110.9338 estimate D2E/DX2 ! ! A30 A(17,11,18) 110.7963 estimate D2E/DX2 ! ! A31 A(10,15,16) 120.2768 estimate D2E/DX2 ! ! A32 A(10,15,17) 115.7817 estimate D2E/DX2 ! ! A33 A(16,15,17) 119.5981 estimate D2E/DX2 ! ! A34 A(11,17,15) 134.9472 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 32.6517 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 155.3268 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -81.9981 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -147.353 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -24.6778 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 97.9973 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 134.289 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 16.0778 estimate D2E/DX2 ! ! D29 D(3,4,11,18) -102.1334 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -45.7066 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -163.9178 estimate D2E/DX2 ! ! D32 D(5,4,11,18) 77.8709 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -179.4359 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 24.0526 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -56.7608 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 146.7277 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 57.889 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -98.6225 estimate D2E/DX2 ! ! D43 D(4,11,17,15) -19.8596 estimate D2E/DX2 ! ! D44 D(14,11,17,15) -138.0708 estimate D2E/DX2 ! ! D45 D(18,11,17,15) 98.3516 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -0.8359 estimate D2E/DX2 ! ! D47 D(16,15,17,11) -157.5166 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 -6.024206 -0.619989 0.000263 2 6 0 -4.651405 -0.619989 0.000263 3 6 0 -3.929467 0.605132 0.000263 4 6 0 -4.647337 1.828998 0.000633 5 6 0 -6.068753 1.799625 0.000787 6 6 0 -6.740258 0.601650 0.000497 7 1 0 -2.179546 -0.220778 -0.552620 8 1 0 -6.584937 -1.566335 0.000183 9 1 0 -4.086616 -1.564311 0.000035 10 6 0 -2.507740 0.634675 0.000000 11 6 0 -3.924587 3.053724 0.000748 12 1 0 -6.615994 2.754081 0.000869 13 1 0 -7.839895 0.575283 0.000599 14 1 0 -4.333180 3.736033 -0.715077 15 16 0 -1.988794 1.444321 -0.366893 16 8 0 -0.592885 1.444321 -0.366893 17 8 0 -2.678253 2.658084 -0.366893 18 1 0 -3.912407 3.487562 0.978775 19 1 0 -2.194202 0.498500 1.013928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 3.904672 2.564203 2.012469 3.255405 4.417490 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.727178 4.425823 3.236856 2.060999 2.697100 15 S 4.547607 3.389053 2.145985 2.711254 4.111872 16 O 5.821978 4.568125 3.460032 4.089209 5.499687 17 O 4.698507 3.843683 2.432068 2.167891 3.516764 18 H 4.721139 4.286675 3.044040 2.060999 2.907820 19 H 4.116730 2.883813 2.012469 2.968983 4.210882 6 7 8 9 10 6 C 0.000000 7 H 4.667164 0.000000 8 H 2.173542 4.639352 0.000000 9 H 3.425376 2.397379 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.751499 5.331267 4.620877 2.803436 12 H 2.156015 5.370122 4.320528 5.004624 4.622730 13 H 1.099953 5.742762 2.482226 4.320297 5.332486 14 H 4.016270 4.507869 5.804921 5.354048 3.669058 15 S 4.839574 1.686249 5.506662 3.686104 1.029292 16 O 6.215727 2.307497 6.715913 4.625220 2.111115 17 O 4.567689 2.927636 5.765643 4.466178 2.063461 18 H 4.157193 4.370328 5.800167 5.148757 3.327169 19 H 4.658788 1.723847 4.956791 2.977314 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.586126 4.774891 0.000000 15 S 2.544136 4.823038 5.926690 3.296865 0.000000 16 O 3.718276 6.174833 7.308175 4.400339 1.395909 17 O 1.358322 3.956042 5.578141 2.005490 1.395913 18 H 1.070000 2.967099 4.986317 1.762930 3.112224 19 H 3.248066 5.066180 5.736426 4.248095 1.686249 16 17 18 19 16 O 0.000000 17 O 2.412878 0.000000 18 H 4.123697 2.005490 0.000000 19 H 2.316346 2.608597 3.447892 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711943 -1.177228 -0.059702 2 6 0 -1.389204 -1.533215 0.030953 3 6 0 -0.376615 -0.537211 0.099896 4 6 0 -0.751677 0.830944 0.074106 5 6 0 -2.128868 1.171170 -0.020116 6 6 0 -3.085820 0.188305 -0.085546 7 1 0 1.133552 -1.788847 -0.350476 8 1 0 -3.497071 -1.945797 -0.113239 9 1 0 -1.089323 -2.591693 0.051629 10 6 0 1.000928 -0.877353 0.194033 11 6 0 0.261586 1.826357 0.143210 12 1 0 -2.409209 2.234884 -0.039603 13 1 0 -4.152186 0.447991 -0.158518 14 1 0 0.093304 2.591023 -0.586082 15 16 0 1.735482 -0.230104 -0.123679 16 8 0 3.080486 -0.592083 -0.031498 17 8 0 1.385206 1.120927 -0.148137 18 1 0 0.318790 2.242547 1.127290 19 1 0 1.198568 -1.089811 1.223935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6970180 0.8092059 0.6304807 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 355.8739386492 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) = 0.807421179359 A.U. after 30 cycles NFock= 29 Conv=0.69D-08 -V/T= 1.0228 ********************************************************************** 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 -- -1.44553 -1.17052 -1.11057 -1.05767 -1.00255 Alpha occ. eigenvalues -- -0.93927 -0.89339 -0.80827 -0.78850 -0.75221 Alpha occ. eigenvalues -- -0.69469 -0.65665 -0.63512 -0.59922 -0.58775 Alpha occ. eigenvalues -- -0.55579 -0.52979 -0.52730 -0.49792 -0.48721 Alpha occ. eigenvalues -- -0.47032 -0.45048 -0.44228 -0.41887 -0.40822 Alpha occ. eigenvalues -- -0.40063 -0.36129 -0.34039 -0.18848 Alpha virt. eigenvalues -- -0.00040 0.01157 0.04356 0.06945 0.07569 Alpha virt. eigenvalues -- 0.08980 0.10241 0.13274 0.14746 0.16378 Alpha virt. eigenvalues -- 0.17568 0.17796 0.18165 0.18552 0.19369 Alpha virt. eigenvalues -- 0.19852 0.20586 0.20958 0.22179 0.22263 Alpha virt. eigenvalues -- 0.22501 0.22963 0.24408 0.42017 0.42195 Alpha virt. eigenvalues -- 0.44300 0.46556 0.47571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167089 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.033465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.055952 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154383 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 0.654183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864791 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.964670 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.153503 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851688 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 0.854442 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857799 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.215852 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.889359 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.589603 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866207 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 0.663549 Mulliken charges: 1 1 C -0.158337 2 C -0.167089 3 C -0.033465 4 C -0.055952 5 C -0.150767 6 C -0.154383 7 H 0.345817 8 H 0.145638 9 H 0.135209 10 C -0.964670 11 C -0.153503 12 H 0.148312 13 H 0.145558 14 H 0.142201 15 S 1.784148 16 O -0.889359 17 O -0.589603 18 H 0.133793 19 H 0.336451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012699 2 C -0.031880 3 C -0.033465 4 C -0.055952 5 C -0.002455 6 C -0.008825 10 C -0.282403 11 C 0.122491 15 S 1.784148 16 O -0.889359 17 O -0.589603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2616 Y= -2.0320 Z= 1.3551 Tot= 4.0747 N-N= 3.558739386492D+02 E-N=-6.362890133736D+02 KE=-3.540223966586D+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 -0.008096950 -0.007087045 0.000154847 2 6 0.011087857 -0.005125516 -0.000636471 3 6 -0.158321269 -0.031273567 0.012197737 4 6 -0.058355540 -0.055756967 0.004618420 5 6 0.002311870 0.006336282 -0.002573433 6 6 -0.010760497 -0.004037663 -0.000109552 7 1 0.015002993 -0.104572932 -0.032152540 8 1 0.003052251 0.005035411 0.000003062 9 1 -0.004635436 0.004467231 0.000111429 10 6 -0.656046080 -1.097574767 0.498993924 11 6 -0.061744391 0.057197474 0.027643503 12 1 0.002712899 -0.005000824 -0.000111003 13 1 0.005659112 -0.000085192 0.000234859 14 1 -0.004767976 0.021089187 -0.012382003 15 16 0.767259623 1.063011589 -0.583048085 16 8 0.118106677 0.015408495 0.004294032 17 8 0.023635366 0.174925383 -0.040442778 18 1 0.006085108 0.015337122 0.018001361 19 1 0.007814383 -0.052293701 0.105202690 ------------------------------------------------------------------- Cartesian Forces: Max 1.097574767 RMS 0.266824309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.504166260 RMS 0.159011358 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 --- 0.01805 0.01816 0.01872 0.02015 0.02020 Eigenvalues --- 0.02130 0.02159 0.02200 0.02291 0.02830 Eigenvalues --- 0.06202 0.06649 0.08145 0.08340 0.09008 Eigenvalues --- 0.09565 0.11080 0.11648 0.13897 0.14043 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22482 0.22909 0.23294 0.23754 0.24419 Eigenvalues --- 0.24757 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37520 Eigenvalues --- 0.39767 0.40230 0.41260 0.42254 0.42724 Eigenvalues --- 0.48489 0.49795 0.51341 1.17520 1.24793 Eigenvalues --- 16.24765 RFO step: Lambda=-3.00815582D-01 EMin= 1.80450860D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.04527970 RMS(Int)= 0.00070092 Iteration 2 RMS(Cart)= 0.00078403 RMS(Int)= 0.00026817 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00026816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.00282 0.00000 0.00447 0.00448 2.59870 R2 2.67590 -0.00642 0.00000 0.00124 0.00127 2.67717 R3 2.07869 -0.00589 0.00000 -0.00622 -0.00622 2.07247 R4 2.68721 0.00006 0.00000 0.00054 0.00052 2.68773 R5 2.07933 -0.00621 0.00000 -0.00657 -0.00657 2.07276 R6 2.68127 0.08344 0.00000 0.01804 0.01784 2.69911 R7 2.68725 0.12953 0.00000 0.15245 0.15238 2.83963 R8 2.68666 0.00794 0.00000 -0.00012 -0.00013 2.68653 R9 2.68735 0.18326 0.00000 0.08819 0.08810 2.77544 R10 2.59524 0.00747 0.00000 0.00600 0.00601 2.60125 R11 2.07909 -0.00569 0.00000 -0.00601 -0.00601 2.07308 R12 2.07861 -0.00566 0.00000 -0.00598 -0.00598 2.07263 R13 2.02201 0.10481 0.00000 0.10492 0.10492 2.12693 R14 1.94508 1.50417 0.00000 0.06138 0.06146 2.00654 R15 2.02201 0.10863 0.00000 0.10875 0.10875 2.13075 R16 2.02201 0.02355 0.00000 0.02358 0.02358 2.04558 R17 2.56686 0.13776 0.00000 0.09477 0.09489 2.66175 R18 2.02201 0.02274 0.00000 0.02277 0.02277 2.04477 R19 2.63789 0.11811 0.00000 0.05139 0.05139 2.68927 R20 2.63789 0.15156 0.00000 0.09082 0.09100 2.72889 A1 2.10096 -0.00241 0.00000 -0.00006 -0.00007 2.10089 A2 2.10570 0.00114 0.00000 -0.00006 -0.00005 2.10565 A3 2.07652 0.00127 0.00000 0.00012 0.00013 2.07665 A4 2.10330 0.00491 0.00000 -0.00003 -0.00009 2.10321 A5 2.10981 -0.00420 0.00000 -0.00254 -0.00252 2.10729 A6 2.07008 -0.00070 0.00000 0.00258 0.00261 2.07269 A7 2.07862 0.01330 0.00000 0.00223 0.00227 2.08089 A8 2.12407 -0.02133 0.00000 -0.00094 -0.00076 2.12332 A9 2.08050 0.00803 0.00000 -0.00129 -0.00152 2.07898 A10 2.08061 -0.04793 0.00000 -0.00660 -0.00653 2.07408 A11 2.07798 0.13406 0.00000 0.00461 0.00435 2.08233 A12 2.12459 -0.08612 0.00000 0.00199 0.00218 2.12677 A13 2.10235 0.02518 0.00000 0.00375 0.00371 2.10606 A14 2.07073 -0.01245 0.00000 -0.00167 -0.00165 2.06908 A15 2.11010 -0.01273 0.00000 -0.00208 -0.00206 2.10804 A16 2.10053 0.00696 0.00000 0.00072 0.00071 2.10124 A17 2.07699 -0.00371 0.00000 -0.00069 -0.00069 2.07630 A18 2.10566 -0.00325 0.00000 -0.00002 -0.00002 2.10564 A19 1.86517 0.02684 0.00000 -0.02581 -0.02610 1.83907 A20 2.11820 -0.12578 0.00000 -0.00292 -0.00270 2.11550 A21 1.86517 -0.00047 0.00000 -0.04458 -0.04476 1.82042 A22 1.86517 0.07222 0.00000 0.03952 0.03928 1.90446 A23 1.87316 -0.02555 0.00000 -0.02718 -0.02927 1.84389 A24 1.86517 0.05828 0.00000 0.05642 0.05616 1.92133 A25 1.93376 -0.02043 0.00000 0.00432 0.00434 1.93810 A26 1.78796 0.15579 0.00000 0.02204 0.02195 1.80991 A27 1.93376 -0.03719 0.00000 0.00780 0.00786 1.94162 A28 1.93376 -0.09130 0.00000 -0.01229 -0.01238 1.92138 A29 1.93616 0.00530 0.00000 -0.00808 -0.00821 1.92795 A30 1.93376 -0.00423 0.00000 -0.01175 -0.01194 1.92182 A31 2.09923 0.08589 0.00000 0.01780 0.01773 2.11696 A32 2.02077 -0.15411 0.00000 0.00456 0.00472 2.02549 A33 2.08738 0.05921 0.00000 -0.02376 -0.02385 2.06353 A34 2.35527 -0.02610 0.00000 -0.02765 -0.02743 2.32784 D1 -0.00019 -0.00314 0.00000 0.00024 0.00024 0.00005 D2 -3.14154 -0.01367 0.00000 -0.00056 -0.00056 3.14109 D3 3.14151 0.00427 0.00000 0.00041 0.00041 -3.14127 D4 0.00016 -0.00625 0.00000 -0.00039 -0.00039 -0.00024 D5 -0.00005 0.00788 0.00000 0.00023 0.00024 0.00018 D6 -3.14148 0.00469 0.00000 0.00010 0.00009 -3.14139 D7 3.14144 0.00058 0.00000 0.00007 0.00007 3.14151 D8 0.00001 -0.00260 0.00000 -0.00007 -0.00007 -0.00006 D9 0.00030 -0.01190 0.00000 -0.00049 -0.00050 -0.00020 D10 -3.14138 -0.02886 0.00000 -0.00165 -0.00163 3.14018 D11 -3.14153 -0.00161 0.00000 0.00029 0.00028 -3.14125 D12 -0.00002 -0.01857 0.00000 -0.00087 -0.00085 -0.00087 D13 -0.00017 0.02211 0.00000 0.00028 0.00029 0.00012 D14 3.14150 0.01889 0.00000 0.00190 0.00193 -3.13975 D15 3.14150 0.03864 0.00000 0.00141 0.00139 -3.14029 D16 -0.00001 0.03542 0.00000 0.00303 0.00304 0.00302 D17 0.56988 0.00573 0.00000 -0.03040 -0.02980 0.54008 D18 2.71096 0.03638 0.00000 -0.00131 -0.00126 2.70970 D19 -1.43114 0.02257 0.00000 0.03405 0.03349 -1.39764 D20 -2.57179 -0.01124 0.00000 -0.03156 -0.03093 -2.60273 D21 -0.43071 0.01941 0.00000 -0.00247 -0.00239 -0.43310 D22 1.71038 0.00559 0.00000 0.03289 0.03236 1.74274 D23 -0.00007 -0.01773 0.00000 0.00018 0.00018 0.00011 D24 -3.14138 -0.00765 0.00000 0.00041 0.00042 -3.14096 D25 3.14145 -0.01441 0.00000 -0.00148 -0.00151 3.13994 D26 0.00014 -0.00433 0.00000 -0.00125 -0.00127 -0.00114 D27 2.34379 0.04414 0.00000 0.00338 0.00338 2.34716 D28 0.28061 0.07393 0.00000 0.00360 0.00355 0.28416 D29 -1.78256 0.01015 0.00000 0.00160 0.00151 -1.78105 D30 -0.79773 0.04083 0.00000 0.00504 0.00507 -0.79266 D31 -2.86091 0.07062 0.00000 0.00526 0.00525 -2.85566 D32 1.35910 0.00684 0.00000 0.00326 0.00321 1.36231 D33 0.00018 0.00273 0.00000 -0.00044 -0.00045 -0.00027 D34 -3.14158 0.00597 0.00000 -0.00030 -0.00030 3.14131 D35 3.14149 -0.00757 0.00000 -0.00068 -0.00069 3.14080 D36 -0.00027 -0.00434 0.00000 -0.00054 -0.00054 -0.00082 D37 -3.13175 -0.03201 0.00000 -0.01274 -0.01273 3.13871 D38 0.41980 -0.02057 0.00000 -0.00331 -0.00324 0.41656 D39 -0.99066 -0.02281 0.00000 -0.01454 -0.01494 -1.00560 D40 2.56088 -0.01137 0.00000 -0.00511 -0.00545 2.55543 D41 1.01035 0.00957 0.00000 -0.00036 0.00008 1.01043 D42 -1.72129 0.02102 0.00000 0.00908 0.00956 -1.71172 D43 -0.34661 0.01670 0.00000 -0.00257 -0.00262 -0.34924 D44 -2.40979 -0.00369 0.00000 -0.01411 -0.01398 -2.42377 D45 1.71656 0.05714 0.00000 0.01327 0.01306 1.72962 D46 -0.01459 -0.00506 0.00000 0.00053 0.00055 -0.01404 D47 -2.74918 -0.00083 0.00000 -0.00041 -0.00039 -2.74958 Item Value Threshold Converged? Maximum Force 1.504166 0.000450 NO RMS Force 0.159011 0.000300 NO Maximum Displacement 0.177329 0.001800 NO RMS Displacement 0.045155 0.001200 NO Predicted change in Energy=-1.485871D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.054485 -0.632654 0.000274 2 6 0 -4.679316 -0.632616 -0.002327 3 6 0 -3.957376 0.592824 -0.001940 4 6 0 -4.677360 1.826387 0.000932 5 6 0 -6.098560 1.790793 0.003476 6 6 0 -6.770819 0.589593 0.003312 7 1 0 -2.138364 -0.301126 -0.561839 8 1 0 -6.613461 -1.576213 0.000288 9 1 0 -4.118660 -1.575353 -0.004208 10 6 0 -2.455012 0.623077 -0.002927 11 6 0 -3.933700 3.092899 -0.001020 12 1 0 -6.646810 2.740997 0.005072 13 1 0 -7.867275 0.562591 0.005546 14 1 0 -4.349694 3.786822 -0.720168 15 16 0 -1.921787 1.459015 -0.382832 16 8 0 -0.499047 1.491014 -0.381449 17 8 0 -2.633315 2.715606 -0.389123 18 1 0 -3.913405 3.537215 0.985386 19 1 0 -2.172014 0.439715 1.073016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375172 0.000000 3 C 2.428923 1.422287 0.000000 4 C 2.818396 2.459005 1.428307 0.000000 5 C 2.423850 2.808416 2.453534 1.421648 0.000000 6 C 1.416698 2.422439 2.813449 2.431508 1.376522 7 H 3.970124 2.622856 2.102722 3.359988 4.514295 8 H 1.096703 2.152046 3.429215 3.914866 3.406151 9 H 2.153165 1.096856 2.174169 3.447319 3.905253 10 C 3.812228 2.554270 1.502669 2.527212 3.826101 11 C 4.286896 3.799395 2.500187 1.468702 2.526285 12 H 3.425258 3.905426 3.442056 2.171465 1.097027 13 H 2.171370 3.404653 3.910023 3.431145 2.153331 14 H 4.791359 4.489474 3.297179 2.114393 2.750695 15 S 4.647693 3.481906 2.244769 2.806318 4.207701 16 O 5.959746 4.704061 3.593163 4.209156 5.620729 17 O 4.802799 3.942882 2.531650 2.262957 3.607955 18 H 4.789831 4.353123 3.105830 2.116532 2.964632 19 H 4.168254 2.931351 2.089616 3.057611 4.288018 6 7 8 9 10 6 C 0.000000 7 H 4.751043 0.000000 8 H 2.171517 4.687038 0.000000 9 H 3.423594 2.419954 2.494806 0.000000 10 C 4.315941 1.125522 4.704210 2.756959 0.000000 11 C 3.783622 3.880354 5.383468 4.671915 2.878635 12 H 2.154975 5.468270 4.317341 5.002250 4.696469 13 H 1.096791 5.821370 2.479225 4.315439 5.412608 14 H 4.075235 4.650416 5.865650 5.414693 3.756799 15 S 4.941468 1.782427 5.601000 3.765235 1.061814 16 O 6.347892 2.435502 6.851253 4.758836 2.173107 17 O 4.668283 3.061940 5.866252 4.557054 2.135326 18 H 4.221108 4.503058 5.865822 5.211504 3.405271 19 H 4.723954 1.795196 4.994114 3.001723 1.127547 11 12 13 14 15 11 C 0.000000 12 H 2.735843 0.000000 13 H 4.677126 2.496995 0.000000 14 H 1.082476 2.626112 4.826562 0.000000 15 S 2.619762 4.911190 6.025217 3.380417 0.000000 16 O 3.808885 6.285448 7.436567 4.495882 1.423101 17 O 1.408536 4.032887 5.673233 2.050135 1.444068 18 H 1.082047 3.011060 5.043963 1.778080 3.187079 19 H 3.361023 5.143949 5.795739 4.377320 1.794736 16 17 18 19 16 O 0.000000 17 O 2.460648 0.000000 18 H 4.208684 2.050109 0.000000 19 H 2.453470 2.744145 3.554522 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764855 -1.178008 -0.064723 2 6 0 -1.440912 -1.538634 0.025945 3 6 0 -0.425453 -0.545436 0.098733 4 6 0 -0.796052 0.833774 0.076368 5 6 0 -2.173601 1.172163 -0.018158 6 6 0 -3.134912 0.189325 -0.086891 7 1 0 1.131161 -1.884787 -0.353513 8 1 0 -3.549741 -1.941933 -0.120667 9 1 0 -1.147682 -2.595413 0.044057 10 6 0 1.028718 -0.910266 0.200215 11 6 0 0.251223 1.860912 0.149082 12 1 0 -2.452916 2.232892 -0.035571 13 1 0 -4.197590 0.450835 -0.159539 14 1 0 0.082967 2.640132 -0.583216 15 16 0 1.787432 -0.243184 -0.126592 16 8 0 3.165247 -0.585448 -0.028114 17 8 0 1.431642 1.156036 -0.157084 18 1 0 0.317478 2.283685 1.142912 19 1 0 1.177361 -1.162158 1.289168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6229866 0.7710955 0.6037318 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9494315077 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000638 0.000509 0.000257 Ang= -0.10 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) = 0.635816042258 A.U. after 28 cycles NFock= 27 Conv=0.34D-08 -V/T= 1.0181 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010315962 -0.000690129 0.000287554 2 6 0.019977105 0.002945022 -0.000069327 3 6 -0.086032418 -0.009080354 0.007162275 4 6 -0.018333124 -0.032381061 0.002901061 5 6 0.009242858 0.006763881 -0.001605438 6 6 -0.005807464 -0.007687194 -0.000066491 7 1 0.004809409 -0.061594990 -0.012447764 8 1 0.002311327 0.003388412 -0.000078704 9 1 -0.003377809 0.003071792 -0.000007303 10 6 -0.610952937 -0.983351288 0.458191951 11 6 -0.038578871 0.016007017 0.019222061 12 1 0.001927074 -0.003333104 -0.000119916 13 1 0.003860477 0.000101921 0.000106356 14 1 0.000073228 0.010889596 -0.006948777 15 16 0.665356532 0.944883661 -0.525240806 16 8 0.078395554 0.009470401 0.011750713 17 8 -0.013197009 0.132775048 -0.022403122 18 1 0.004428139 0.007893653 0.008962955 19 1 -0.003786108 -0.040072285 0.060402722 ------------------------------------------------------------------- Cartesian Forces: Max 0.983351288 RMS 0.237223165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.297455591 RMS 0.135012201 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= -1.72D-01 DEPred=-1.49D-01 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2508D-01 Trust test= 1.15D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08092362 RMS(Int)= 0.01038023 Iteration 2 RMS(Cart)= 0.01729975 RMS(Int)= 0.00148513 Iteration 3 RMS(Cart)= 0.00008679 RMS(Int)= 0.00148385 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00148385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59870 -0.00134 0.00896 0.00000 0.00902 2.60772 R2 2.67717 -0.01070 0.00254 0.00000 0.00269 2.67986 R3 2.07247 -0.00409 -0.01244 0.00000 -0.01244 2.06002 R4 2.68773 -0.01065 0.00104 0.00000 0.00095 2.68868 R5 2.07276 -0.00437 -0.01314 0.00000 -0.01314 2.05962 R6 2.69911 0.04770 0.03568 0.00000 0.03460 2.73371 R7 2.83963 0.03954 0.30476 0.00000 0.30435 3.14398 R8 2.68653 0.00005 -0.00027 0.00000 -0.00033 2.68620 R9 2.77544 0.11016 0.17619 0.00000 0.17570 2.95115 R10 2.60125 0.00609 0.01202 0.00000 0.01212 2.61337 R11 2.07308 -0.00385 -0.01203 0.00000 -0.01203 2.06106 R12 2.07263 -0.00386 -0.01195 0.00000 -0.01195 2.06068 R13 2.12693 0.05811 0.20984 0.00000 0.20984 2.33677 R14 2.00654 1.29746 0.12291 0.00000 0.12330 2.12983 R15 2.13075 0.06320 0.21750 0.00000 0.21750 2.34825 R16 2.04558 0.01157 0.04715 0.00000 0.04715 2.09274 R17 2.66175 0.07517 0.18978 0.00000 0.19040 2.85215 R18 2.04477 0.01150 0.04553 0.00000 0.04553 2.09030 R19 2.68927 0.07860 0.10277 0.00000 0.10277 2.79204 R20 2.72889 0.10366 0.18200 0.00000 0.18292 2.91181 A1 2.10089 -0.00424 -0.00014 0.00000 -0.00019 2.10070 A2 2.10565 0.00185 -0.00011 0.00000 -0.00008 2.10556 A3 2.07665 0.00239 0.00025 0.00000 0.00027 2.07692 A4 2.10321 0.00234 -0.00017 0.00000 -0.00047 2.10274 A5 2.10729 -0.00256 -0.00504 0.00000 -0.00489 2.10240 A6 2.07269 0.00021 0.00521 0.00000 0.00536 2.07804 A7 2.08089 0.01629 0.00454 0.00000 0.00480 2.08568 A8 2.12332 -0.02506 -0.00151 0.00000 -0.00048 2.12284 A9 2.07898 0.00875 -0.00303 0.00000 -0.00433 2.07466 A10 2.07408 -0.03837 -0.01307 0.00000 -0.01274 2.06134 A11 2.08233 0.11481 0.00870 0.00000 0.00731 2.08965 A12 2.12677 -0.07644 0.00436 0.00000 0.00542 2.13219 A13 2.10606 0.02026 0.00742 0.00000 0.00719 2.11325 A14 2.06908 -0.01013 -0.00330 0.00000 -0.00319 2.06589 A15 2.10804 -0.01013 -0.00412 0.00000 -0.00400 2.10404 A16 2.10124 0.00372 0.00143 0.00000 0.00141 2.10266 A17 2.07630 -0.00185 -0.00138 0.00000 -0.00138 2.07492 A18 2.10564 -0.00187 -0.00004 0.00000 -0.00004 2.10561 A19 1.83907 0.02831 -0.05220 0.00000 -0.05306 1.78602 A20 2.11550 -0.10864 -0.00541 0.00000 -0.00424 2.11126 A21 1.82042 0.00351 -0.08952 0.00000 -0.08970 1.73071 A22 1.90446 0.05650 0.07857 0.00000 0.07661 1.98107 A23 1.84389 -0.02333 -0.05854 0.00000 -0.07009 1.77380 A24 1.92133 0.04811 0.11232 0.00000 0.11022 2.03155 A25 1.93810 -0.01675 0.00868 0.00000 0.00876 1.94686 A26 1.80991 0.12810 0.04390 0.00000 0.04337 1.85327 A27 1.94162 -0.03201 0.01572 0.00000 0.01601 1.95763 A28 1.92138 -0.07807 -0.02475 0.00000 -0.02522 1.89616 A29 1.92795 0.00608 -0.01642 0.00000 -0.01719 1.91076 A30 1.92182 -0.00293 -0.02389 0.00000 -0.02497 1.89684 A31 2.11696 0.06278 0.03546 0.00000 0.03512 2.15208 A32 2.02549 -0.13297 0.00943 0.00000 0.01025 2.03573 A33 2.06353 0.05931 -0.04769 0.00000 -0.04816 2.01537 A34 2.32784 -0.01805 -0.05486 0.00000 -0.05354 2.27431 D1 0.00005 -0.00279 0.00049 0.00000 0.00054 0.00059 D2 3.14109 -0.01174 -0.00111 0.00000 -0.00108 3.14001 D3 -3.14127 0.00355 0.00082 0.00000 0.00084 -3.14043 D4 -0.00024 -0.00540 -0.00079 0.00000 -0.00078 -0.00101 D5 0.00018 0.00672 0.00047 0.00000 0.00049 0.00067 D6 -3.14139 0.00402 0.00019 0.00000 0.00016 -3.14123 D7 3.14151 0.00048 0.00015 0.00000 0.00019 -3.14149 D8 -0.00006 -0.00222 -0.00013 0.00000 -0.00014 -0.00020 D9 -0.00020 -0.01003 -0.00100 0.00000 -0.00109 -0.00130 D10 3.14018 -0.02504 -0.00327 0.00000 -0.00319 3.13698 D11 -3.14125 -0.00125 0.00057 0.00000 0.00050 -3.14074 D12 -0.00087 -0.01627 -0.00170 0.00000 -0.00159 -0.00246 D13 0.00012 0.01877 0.00058 0.00000 0.00064 0.00076 D14 -3.13975 0.01619 0.00387 0.00000 0.00409 -3.13566 D15 -3.14029 0.03343 0.00278 0.00000 0.00268 -3.13761 D16 0.00302 0.03085 0.00607 0.00000 0.00613 0.00915 D17 0.54008 0.00616 -0.05961 0.00000 -0.05617 0.48391 D18 2.70970 0.02953 -0.00253 0.00000 -0.00231 2.70739 D19 -1.39764 0.01982 0.06699 0.00000 0.06396 -1.33368 D20 -2.60273 -0.00884 -0.06187 0.00000 -0.05825 -2.66098 D21 -0.43310 0.01454 -0.00479 0.00000 -0.00439 -0.43750 D22 1.74274 0.00483 0.06472 0.00000 0.06188 1.80462 D23 0.00011 -0.01515 0.00036 0.00000 0.00037 0.00048 D24 -3.14096 -0.00647 0.00083 0.00000 0.00086 -3.14010 D25 3.13994 -0.01231 -0.00301 0.00000 -0.00317 3.13677 D26 -0.00114 -0.00363 -0.00254 0.00000 -0.00268 -0.00382 D27 2.34716 0.03604 0.00675 0.00000 0.00671 2.35387 D28 0.28416 0.06321 0.00710 0.00000 0.00684 0.29100 D29 -1.78105 0.00883 0.00302 0.00000 0.00246 -1.77859 D30 -0.79266 0.03334 0.01014 0.00000 0.01033 -0.78233 D31 -2.85566 0.06051 0.01049 0.00000 0.01046 -2.84520 D32 1.36231 0.00612 0.00642 0.00000 0.00608 1.36840 D33 -0.00027 0.00246 -0.00089 0.00000 -0.00095 -0.00121 D34 3.14131 0.00522 -0.00061 0.00000 -0.00061 3.14069 D35 3.14080 -0.00641 -0.00137 0.00000 -0.00145 3.13935 D36 -0.00082 -0.00366 -0.00109 0.00000 -0.00111 -0.00193 D37 3.13871 -0.03031 -0.02545 0.00000 -0.02545 3.11326 D38 0.41656 -0.01413 -0.00648 0.00000 -0.00609 0.41046 D39 -1.00560 -0.02381 -0.02988 0.00000 -0.03186 -1.03746 D40 2.55543 -0.00763 -0.01091 0.00000 -0.01250 2.54293 D41 1.01043 0.00724 0.00015 0.00000 0.00243 1.01286 D42 -1.71172 0.02342 0.01913 0.00000 0.02179 -1.68993 D43 -0.34924 0.01403 -0.00524 0.00000 -0.00558 -0.35481 D44 -2.42377 0.00036 -0.02796 0.00000 -0.02718 -2.45095 D45 1.72962 0.04626 0.02612 0.00000 0.02482 1.75444 D46 -0.01404 -0.00615 0.00109 0.00000 0.00121 -0.01283 D47 -2.74958 0.00673 -0.00079 0.00000 -0.00062 -2.75020 Item Value Threshold Converged? Maximum Force 1.297456 0.000450 NO RMS Force 0.135012 0.000300 NO Maximum Displacement 0.351087 0.001800 NO RMS Displacement 0.089579 0.001200 NO Predicted change in Energy=-1.662564D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.113720 -0.658321 0.000684 2 6 0 -4.733795 -0.658226 -0.007147 3 6 0 -4.012208 0.568004 -0.005968 4 6 0 -4.736027 1.820494 0.001893 5 6 0 -6.156686 1.772897 0.009146 6 6 0 -6.830559 0.565253 0.009292 7 1 0 -2.064201 -0.461155 -0.573338 8 1 0 -6.669228 -1.596281 0.000898 9 1 0 -4.181260 -1.597676 -0.012278 10 6 0 -2.348824 0.601535 -0.008735 11 6 0 -3.949394 3.169571 -0.004825 12 1 0 -6.706707 2.714705 0.013655 13 1 0 -7.920642 0.537066 0.015724 14 1 0 -4.379300 3.887448 -0.730243 15 16 0 -1.787394 1.490582 -0.414510 16 8 0 -0.313260 1.589944 -0.410562 17 8 0 -2.542074 2.833830 -0.434581 18 1 0 -3.912032 3.635842 0.997544 19 1 0 -2.143153 0.315074 1.182817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379947 0.000000 3 C 2.433161 1.422789 0.000000 4 C 2.835941 2.478737 1.446619 0.000000 5 C 2.431613 2.816956 2.459834 1.421475 0.000000 6 C 1.418121 2.427672 2.818394 2.441874 1.382934 7 H 4.094750 2.736081 2.275040 3.560261 4.698798 8 H 1.090118 2.150793 3.426942 3.925763 3.407950 9 H 2.148710 1.089903 2.172278 3.462926 3.906857 10 C 3.970109 2.697237 1.663724 2.680431 3.983996 11 C 4.397396 3.907341 2.602325 1.561680 2.612093 12 H 3.424779 3.907618 3.445147 2.164101 1.090663 13 H 2.166598 3.403709 3.908617 3.433533 2.153801 14 H 4.920009 4.616458 3.417314 2.221616 2.859567 15 S 4.848429 3.669414 2.442919 2.996109 4.398852 16 O 6.234514 4.975756 3.858792 4.447937 5.861336 17 O 5.014103 4.144972 2.734770 2.455767 3.793138 18 H 4.927575 4.485947 3.229350 2.228403 3.079930 19 H 4.255624 3.012434 2.229473 3.222401 4.428454 6 7 8 9 10 6 C 0.000000 7 H 4.910309 0.000000 8 H 2.167562 4.777502 0.000000 9 H 3.420162 2.467471 2.488003 0.000000 10 C 4.481918 1.236566 4.847306 2.862581 0.000000 11 C 3.883784 4.130293 5.487337 4.772888 3.025995 12 H 2.153022 5.655396 4.311168 4.997518 4.843256 13 H 1.090466 5.970036 2.473343 4.305912 5.572244 14 H 4.194348 4.928960 5.987455 5.535457 3.929457 15 S 5.144838 1.977656 5.790819 3.928069 1.127059 16 O 6.610708 2.701722 7.121774 5.028020 2.298247 17 O 4.871814 3.332347 6.070331 4.743787 2.280752 18 H 4.350052 4.761043 5.997545 5.336847 3.558544 19 H 4.838546 1.921678 5.053273 3.039860 1.242641 11 12 13 14 15 11 C 0.000000 12 H 2.794641 0.000000 13 H 4.764589 2.493141 0.000000 14 H 1.107429 2.710264 4.931797 0.000000 15 S 2.767867 5.087381 6.221818 3.544380 0.000000 16 O 3.985136 6.505476 7.691719 4.681176 1.477485 17 O 1.509292 4.190379 5.865739 2.138441 1.540863 18 H 1.106141 3.102698 5.160943 1.807454 3.333185 19 H 3.580664 5.286889 5.898370 4.628392 2.014904 16 17 18 19 16 O 0.000000 17 O 2.552536 0.000000 18 H 4.372599 2.137988 0.000000 19 H 2.740923 3.019809 3.767063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871777 -1.176867 -0.075309 2 6 0 -1.545838 -1.548321 0.015029 3 6 0 -0.523898 -0.561691 0.095836 4 6 0 -0.883631 0.839409 0.081110 5 6 0 -2.261394 1.176086 -0.013799 6 6 0 -3.232620 0.194504 -0.089461 7 1 0 1.113309 -2.075615 -0.355155 8 1 0 -3.656972 -1.930598 -0.136260 9 1 0 -1.266831 -2.601832 0.027523 10 6 0 1.082878 -0.977286 0.212158 11 6 0 0.234331 1.926857 0.161506 12 1 0 -2.537308 2.231194 -0.026678 13 1 0 -4.287617 0.460863 -0.161229 14 1 0 0.068234 2.736219 -0.575885 15 16 0 1.890938 -0.271001 -0.132025 16 8 0 3.333112 -0.572259 -0.020948 17 8 0 1.528002 1.225900 -0.174704 18 1 0 0.320423 2.362746 1.174490 19 1 0 1.114531 -1.312230 1.408388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4832058 0.7023514 0.5548793 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 341.8221595808 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001471 0.001012 0.000987 Ang= -0.23 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) = 0.441393402299 A.U. after 32 cycles NFock= 31 Conv=0.97D-08 -V/T= 1.0128 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 -0.013022640 0.010805205 0.000707263 2 6 0.032675837 0.016330700 0.001147986 3 6 -0.017240421 0.023197612 -0.003393859 4 6 0.031811354 -0.005144828 0.000849610 5 6 0.022163871 0.007638319 0.000126985 6 6 0.002810243 -0.013521819 0.000016176 7 1 -0.007428730 0.006328912 0.015194736 8 1 0.000819762 0.000273226 -0.000291696 9 1 -0.000988217 0.000516566 -0.000182445 10 6 -0.476728783 -0.777459392 0.379400853 11 6 -0.002969418 -0.034070835 0.005481205 12 1 0.000193194 -0.000346903 -0.000072885 13 1 0.000712450 0.000479613 -0.000120710 14 1 0.008678902 -0.006507448 0.001617871 15 16 0.478163491 0.716447773 -0.417039237 16 8 0.016070622 0.002129020 0.019581159 17 8 -0.060716965 0.076892987 0.006581574 18 1 0.002394579 -0.005125950 -0.006040423 19 1 -0.017399132 -0.018862758 -0.003564163 ------------------------------------------------------------------- Cartesian Forces: Max 0.777459392 RMS 0.182979450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.933363335 RMS 0.096358465 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.769 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.27972. Iteration 1 RMS(Cart)= 0.09129218 RMS(Int)= 0.02151230 Iteration 2 RMS(Cart)= 0.03354221 RMS(Int)= 0.00242607 Iteration 3 RMS(Cart)= 0.00015051 RMS(Int)= 0.00242355 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00242355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60772 0.00067 0.01155 0.00000 0.01165 2.61937 R2 2.67986 -0.01762 0.00344 0.00000 0.00371 2.68357 R3 2.06002 -0.00065 -0.01592 0.00000 -0.01592 2.04410 R4 2.68868 -0.02804 0.00122 0.00000 0.00105 2.68973 R5 2.05962 -0.00095 -0.01681 0.00000 -0.01681 2.04280 R6 2.73371 -0.00695 0.04428 0.00000 0.04255 2.77626 R7 3.14398 -0.05530 0.38948 0.00000 0.38873 3.53272 R8 2.68620 -0.01459 -0.00042 0.00000 -0.00051 2.68569 R9 2.95115 0.00825 0.22485 0.00000 0.22417 3.17532 R10 2.61337 0.00336 0.01551 0.00000 0.01568 2.62905 R11 2.06106 -0.00040 -0.01539 0.00000 -0.01539 2.04567 R12 2.06068 -0.00073 -0.01529 0.00000 -0.01529 2.04539 R13 2.33677 -0.01409 0.26854 0.00000 0.26854 2.60531 R14 2.12983 0.93336 0.15778 0.00000 0.15824 2.28807 R15 2.34825 -0.00195 0.27833 0.00000 0.27833 2.62658 R16 2.09274 -0.00865 0.06034 0.00000 0.06034 2.15308 R17 2.85215 -0.01675 0.24366 0.00000 0.24471 3.09686 R18 2.09030 -0.00755 0.05827 0.00000 0.05827 2.14857 R19 2.79204 0.01623 0.13152 0.00000 0.13152 2.92356 R20 2.91181 0.03853 0.23408 0.00000 0.23553 3.14734 A1 2.10070 -0.00653 -0.00024 0.00000 -0.00032 2.10038 A2 2.10556 0.00268 -0.00011 0.00000 -0.00007 2.10549 A3 2.07692 0.00385 0.00035 0.00000 0.00039 2.07731 A4 2.10274 -0.00208 -0.00060 0.00000 -0.00112 2.10162 A5 2.10240 0.00041 -0.00626 0.00000 -0.00600 2.09640 A6 2.07804 0.00166 0.00685 0.00000 0.00711 2.08516 A7 2.08568 0.02030 0.00614 0.00000 0.00662 2.09230 A8 2.12284 -0.02865 -0.00061 0.00000 0.00122 2.12406 A9 2.07466 0.00832 -0.00554 0.00000 -0.00785 2.06681 A10 2.06134 -0.02242 -0.01631 0.00000 -0.01580 2.04553 A11 2.08965 0.08310 0.00936 0.00000 0.00707 2.09672 A12 2.13219 -0.06068 0.00694 0.00000 0.00870 2.14089 A13 2.11325 0.01189 0.00920 0.00000 0.00882 2.12207 A14 2.06589 -0.00594 -0.00408 0.00000 -0.00389 2.06200 A15 2.10404 -0.00596 -0.00512 0.00000 -0.00493 2.09911 A16 2.10266 -0.00116 0.00181 0.00000 0.00180 2.10446 A17 2.07492 0.00105 -0.00176 0.00000 -0.00176 2.07316 A18 2.10561 0.00010 -0.00004 0.00000 -0.00004 2.10557 A19 1.78602 0.03094 -0.06790 0.00000 -0.06792 1.71810 A20 2.11126 -0.08702 -0.00543 0.00000 -0.00338 2.10788 A21 1.73071 0.00714 -0.11479 0.00000 -0.11313 1.61758 A22 1.98107 0.03444 0.09804 0.00000 0.09370 2.07477 A23 1.77380 -0.01885 -0.08970 0.00000 -0.10824 1.66555 A24 2.03155 0.03839 0.14105 0.00000 0.13623 2.16778 A25 1.94686 -0.01258 0.01122 0.00000 0.01127 1.95813 A26 1.85327 0.08780 0.05550 0.00000 0.05465 1.90793 A27 1.95763 -0.02384 0.02049 0.00000 0.02099 1.97862 A28 1.89616 -0.05782 -0.03228 0.00000 -0.03316 1.86300 A29 1.91076 0.00830 -0.02200 0.00000 -0.02338 1.88738 A30 1.89684 -0.00157 -0.03196 0.00000 -0.03393 1.86291 A31 2.15208 0.02973 0.04494 0.00000 0.04452 2.19660 A32 2.03573 -0.09151 0.01311 0.00000 0.01418 2.04992 A33 2.01537 0.04884 -0.06163 0.00000 -0.06232 1.95305 A34 2.27431 -0.00922 -0.06851 0.00000 -0.06609 2.20822 D1 0.00059 -0.00232 0.00069 0.00000 0.00079 0.00138 D2 3.14001 -0.00879 -0.00138 0.00000 -0.00134 3.13866 D3 -3.14043 0.00233 0.00108 0.00000 0.00115 -3.13928 D4 -0.00101 -0.00415 -0.00099 0.00000 -0.00099 -0.00200 D5 0.00067 0.00488 0.00063 0.00000 0.00068 0.00136 D6 -3.14123 0.00293 0.00021 0.00000 0.00015 -3.14107 D7 -3.14149 0.00031 0.00024 0.00000 0.00033 -3.14115 D8 -0.00020 -0.00164 -0.00018 0.00000 -0.00020 -0.00040 D9 -0.00130 -0.00691 -0.00140 0.00000 -0.00163 -0.00293 D10 3.13698 -0.01933 -0.00409 0.00000 -0.00399 3.13299 D11 -3.14074 -0.00052 0.00065 0.00000 0.00051 -3.14024 D12 -0.00246 -0.01294 -0.00204 0.00000 -0.00185 -0.00432 D13 0.00076 0.01338 0.00082 0.00000 0.00100 0.00176 D14 -3.13566 0.01186 0.00524 0.00000 0.00578 -3.12988 D15 -3.13761 0.02552 0.00342 0.00000 0.00326 -3.13435 D16 0.00915 0.02400 0.00785 0.00000 0.00805 0.01720 D17 0.48391 0.00602 -0.07188 0.00000 -0.06631 0.41760 D18 2.70739 0.01816 -0.00296 0.00000 -0.00276 2.70463 D19 -1.33368 0.01701 0.08185 0.00000 0.07761 -1.25608 D20 -2.66098 -0.00630 -0.07454 0.00000 -0.06861 -2.72958 D21 -0.43750 0.00584 -0.00562 0.00000 -0.00506 -0.44256 D22 1.80462 0.00470 0.07919 0.00000 0.07530 1.87992 D23 0.00048 -0.01104 0.00048 0.00000 0.00046 0.00095 D24 -3.14010 -0.00458 0.00111 0.00000 0.00117 -3.13893 D25 3.13677 -0.00902 -0.00406 0.00000 -0.00446 3.13231 D26 -0.00382 -0.00256 -0.00343 0.00000 -0.00376 -0.00757 D27 2.35387 0.02283 0.00859 0.00000 0.00852 2.36239 D28 0.29100 0.04623 0.00875 0.00000 0.00829 0.29929 D29 -1.77859 0.00670 0.00315 0.00000 0.00203 -1.77656 D30 -0.78233 0.02110 0.01322 0.00000 0.01365 -0.76868 D31 -2.84520 0.04451 0.01338 0.00000 0.01342 -2.83178 D32 1.36840 0.00497 0.00779 0.00000 0.00716 1.37555 D33 -0.00121 0.00205 -0.00121 0.00000 -0.00132 -0.00253 D34 3.14069 0.00403 -0.00078 0.00000 -0.00078 3.13991 D35 3.13935 -0.00455 -0.00185 0.00000 -0.00204 3.13731 D36 -0.00193 -0.00256 -0.00142 0.00000 -0.00150 -0.00342 D37 3.11326 -0.02721 -0.03257 0.00000 -0.03284 3.08042 D38 0.41046 -0.00356 -0.00780 0.00000 -0.00717 0.40329 D39 -1.03746 -0.02552 -0.04077 0.00000 -0.04361 -1.08107 D40 2.54293 -0.00187 -0.01600 0.00000 -0.01794 2.52499 D41 1.01286 0.00493 0.00311 0.00000 0.00682 1.01968 D42 -1.68993 0.02858 0.02789 0.00000 0.03249 -1.65745 D43 -0.35481 0.00807 -0.00714 0.00000 -0.00785 -0.36266 D44 -2.45095 0.00463 -0.03478 0.00000 -0.03335 -2.48430 D45 1.75444 0.02876 0.03176 0.00000 0.02922 1.78366 D46 -0.01283 -0.00943 0.00155 0.00000 0.00183 -0.01100 D47 -2.75020 0.01372 -0.00080 0.00000 -0.00035 -2.75055 Item Value Threshold Converged? Maximum Force 0.933363 0.000450 NO RMS Force 0.096358 0.000300 NO Maximum Displacement 0.441139 0.001800 NO RMS Displacement 0.113348 0.001200 NO Predicted change in Energy=-1.075629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.187261 -0.692214 0.002093 2 6 0 -4.801225 -0.692122 -0.012350 3 6 0 -4.080686 0.535365 -0.010046 4 6 0 -4.808689 1.811362 0.004009 5 6 0 -6.228472 1.749149 0.017033 6 6 0 -6.904611 0.533269 0.017668 7 1 0 -1.983108 -0.662302 -0.573800 8 1 0 -6.738430 -1.622949 0.002551 9 1 0 -4.258848 -1.627171 -0.021442 10 6 0 -2.211733 0.577365 -0.015506 11 6 0 -3.964700 3.264257 -0.010221 12 1 0 -6.780331 2.680406 0.024946 13 1 0 -7.986519 0.503736 0.029240 14 1 0 -4.410815 4.013952 -0.743080 15 16 0 -1.614896 1.535211 -0.454073 16 8 0 -0.079819 1.727426 -0.447043 17 8 0 -2.423095 2.990918 -0.494333 18 1 0 -3.904097 3.760575 1.010909 19 1 0 -2.133127 0.144355 1.302912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386110 0.000000 3 C 2.438187 1.423344 0.000000 4 C 2.858034 2.503549 1.469133 0.000000 5 C 2.441757 2.828021 2.467182 1.421206 0.000000 6 C 1.420086 2.434485 2.824061 2.454913 1.391233 7 H 4.243518 2.873656 2.480335 3.799577 4.918059 8 H 1.081691 2.149284 3.423752 3.939340 3.410472 9 H 2.143239 1.081005 2.169893 3.482310 3.909020 10 C 4.173363 2.883935 1.869434 2.875293 4.184296 11 C 4.538017 4.043849 2.731355 1.680305 2.724144 12 H 3.424445 3.910524 3.448261 2.154774 1.082520 13 H 2.160640 3.402631 3.906158 3.436441 2.154514 14 H 5.085179 4.778443 3.570278 2.359629 3.001829 15 S 5.106470 3.912650 2.697587 3.238273 4.642499 16 O 6.584620 5.323049 4.197489 4.751074 6.166180 17 O 5.289693 4.410510 3.001980 2.707537 4.035391 18 H 5.104692 4.656008 3.387552 2.373092 3.230533 19 H 4.339122 3.090041 2.381121 3.409500 4.582652 6 7 8 9 10 6 C 0.000000 7 H 5.099060 0.000000 8 H 2.162666 4.885500 0.000000 9 H 3.416005 2.532798 2.479701 0.000000 10 C 4.693203 1.378672 5.033159 3.008437 0.000000 11 C 4.012748 4.434207 5.619477 4.900277 3.208163 12 H 2.150743 5.877546 4.303617 4.991517 5.029564 13 H 1.082373 6.145261 2.466014 4.294049 5.775429 14 H 4.348897 5.271600 6.143973 5.689123 4.144329 15 S 5.404398 2.231362 6.035982 4.144673 1.210795 16 O 6.944044 3.057675 7.467546 5.375755 2.460472 17 O 5.136747 3.680478 6.336938 4.992030 2.469654 18 H 4.517202 5.075760 6.167054 5.497218 3.748393 19 H 4.956830 2.048231 5.101285 3.067720 1.389928 11 12 13 14 15 11 C 0.000000 12 H 2.875744 0.000000 13 H 4.878223 2.488533 0.000000 14 H 1.139361 2.825388 5.069887 0.000000 15 S 2.950963 5.312500 6.472643 3.747646 0.000000 16 O 4.200591 6.784380 8.014996 4.906462 1.547080 17 O 1.638787 4.399043 6.116526 2.249335 1.665500 18 H 1.136974 3.226703 5.313835 1.843215 3.512671 19 H 3.848735 5.446215 6.001132 4.934342 2.300009 16 17 18 19 16 O 0.000000 17 O 2.662629 0.000000 18 H 4.569948 2.247553 0.000000 19 H 3.128024 3.378919 4.037158 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 -3.010675 -1.170286 -0.089666 2 6 0 -1.683002 -1.558385 -0.000416 3 6 0 -0.651458 -0.581945 0.091183 4 6 0 -0.993647 0.846777 0.087577 5 6 0 -2.370820 1.184709 -0.007404 6 6 0 -3.356870 0.206953 -0.092418 7 1 0 1.067207 -2.315427 -0.348468 8 1 0 -3.797630 -1.909328 -0.157283 9 1 0 -1.423827 -2.607851 0.004095 10 6 0 1.149351 -1.065163 0.226708 11 6 0 0.220193 2.005121 0.178431 12 1 0 -2.640032 2.233199 -0.013908 13 1 0 -4.401457 0.481611 -0.162638 14 1 0 0.060737 2.854720 -0.563794 15 16 0 2.022559 -0.309920 -0.138177 16 8 0 3.544708 -0.555493 -0.010834 17 8 0 1.658049 1.314147 -0.196734 18 1 0 0.334979 2.457659 1.215130 19 1 0 0.998589 -1.511777 1.534266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3199433 0.6267485 0.5002346 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 331.3614655760 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002187 0.001273 0.002058 Ang= -0.37 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) = 0.382785567772 A.U. after 29 cycles NFock= 28 Conv=0.58D-08 -V/T= 1.0114 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 -0.012818690 0.021163590 0.001133704 2 6 0.036693144 0.029879107 0.001758734 3 6 -0.016250047 0.044122387 -0.011129181 4 6 0.061076979 0.006606138 -0.000949501 5 6 0.033444212 0.008780758 0.000383626 6 6 0.012149891 -0.016443014 -0.000032010 7 1 -0.014438945 0.065129229 0.034356269 8 1 -0.001142519 -0.003076033 -0.000385549 9 1 0.001654091 -0.001854743 -0.000249467 10 6 -0.265973418 -0.543639455 0.271246082 11 6 0.013242002 -0.061431848 -0.006047938 12 1 -0.002262077 0.002636726 0.000049468 13 1 -0.002433421 0.000987686 -0.000151822 14 1 0.017366030 -0.023717774 0.009866337 15 16 0.278591464 0.457005201 -0.262183172 16 8 -0.048553461 -0.005695284 0.013234996 17 8 -0.074256215 0.028536980 0.028864575 18 1 0.003352072 -0.018842409 -0.021480957 19 1 -0.019441090 0.009852760 -0.058284193 ------------------------------------------------------------------- Cartesian Forces: Max 0.543639455 RMS 0.120720546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.535780609 RMS 0.058765667 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01862 0.02016 0.02020 Eigenvalues --- 0.02127 0.02159 0.02199 0.02291 0.02684 Eigenvalues --- 0.06044 0.06691 0.07845 0.08201 0.09758 Eigenvalues --- 0.09876 0.11997 0.12321 0.12680 0.13911 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.20382 Eigenvalues --- 0.22000 0.22392 0.22872 0.23596 0.24319 Eigenvalues --- 0.24683 0.27503 0.33648 0.33662 0.33685 Eigenvalues --- 0.33692 0.37230 0.37230 0.37288 0.38157 Eigenvalues --- 0.39691 0.39972 0.41937 0.42082 0.43973 Eigenvalues --- 0.48536 0.49822 0.50331 0.99278 1.24479 Eigenvalues --- 7.77318 RFO step: Lambda=-1.09532976D-01 EMin= 1.80464386D-02 Quartic linear search produced a step of -0.13412. Iteration 1 RMS(Cart)= 0.06737702 RMS(Int)= 0.00166877 Iteration 2 RMS(Cart)= 0.00151403 RMS(Int)= 0.00071229 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00071228 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61937 0.00137 -0.00156 0.01031 0.00864 2.62801 R2 2.68357 -0.02293 -0.00050 -0.03273 -0.03350 2.65008 R3 2.04410 0.00323 0.00214 0.00351 0.00564 2.04974 R4 2.68973 -0.04195 -0.00014 -0.07683 -0.07681 2.61292 R5 2.04280 0.00244 0.00226 0.00171 0.00396 2.04677 R6 2.77626 -0.05397 -0.00571 -0.11659 -0.12157 2.65469 R7 3.53272 -0.07024 -0.05214 -0.02903 -0.08112 3.45160 R8 2.68569 -0.02892 0.00007 -0.05812 -0.05795 2.62774 R9 3.17532 -0.06875 -0.03007 -0.12428 -0.15391 3.02141 R10 2.62905 -0.00187 -0.00210 0.00203 -0.00024 2.62881 R11 2.04567 0.00342 0.00206 0.00405 0.00612 2.05178 R12 2.04539 0.00240 0.00205 0.00195 0.00401 2.04939 R13 2.60531 -0.07487 -0.03602 -0.09314 -0.12916 2.47615 R14 2.28807 0.53578 -0.02122 0.07432 0.05228 2.34036 R15 2.62658 -0.05945 -0.03733 -0.06019 -0.09752 2.52907 R16 2.15308 -0.02875 -0.00809 -0.04419 -0.05228 2.10080 R17 3.09686 -0.07896 -0.03282 -0.08684 -0.11942 2.97744 R18 2.14857 -0.02734 -0.00781 -0.04171 -0.04952 2.09905 R19 2.92356 -0.04882 -0.01764 -0.00091 -0.01854 2.90501 R20 3.14734 -0.01788 -0.03159 0.05503 0.02296 3.17030 A1 2.10038 -0.00766 0.00004 -0.01002 -0.01025 2.09013 A2 2.10549 0.00323 0.00001 0.00276 0.00290 2.10839 A3 2.07731 0.00443 -0.00005 0.00726 0.00734 2.08465 A4 2.10162 -0.00503 0.00015 -0.01641 -0.01609 2.08553 A5 2.09640 0.00300 0.00080 0.00884 0.00956 2.10596 A6 2.08516 0.00202 -0.00095 0.00757 0.00653 2.09168 A7 2.09230 0.01959 -0.00089 0.03420 0.03358 2.12588 A8 2.12406 -0.02277 -0.00016 -0.04840 -0.04916 2.07491 A9 2.06681 0.00313 0.00105 0.01408 0.01523 2.08204 A10 2.04553 -0.00436 0.00212 0.01152 0.01372 2.05926 A11 2.09672 0.05007 -0.00095 0.03449 0.03410 2.13082 A12 2.14089 -0.04570 -0.00117 -0.04595 -0.04778 2.09311 A13 2.12207 0.00269 -0.00118 -0.00846 -0.00959 2.11248 A14 2.06200 -0.00073 0.00052 0.00633 0.00682 2.06882 A15 2.09911 -0.00197 0.00066 0.00213 0.00277 2.10187 A16 2.10446 -0.00524 -0.00024 -0.01082 -0.01138 2.09308 A17 2.07316 0.00370 0.00024 0.00905 0.00944 2.08260 A18 2.10557 0.00154 0.00001 0.00177 0.00193 2.10750 A19 1.71810 0.02755 0.00911 0.01058 0.01957 1.73767 A20 2.10788 -0.06743 0.00045 -0.07564 -0.07449 2.03339 A21 1.61758 0.01026 0.01517 -0.05066 -0.03250 1.58508 A22 2.07477 0.02060 -0.01257 0.02717 0.01378 2.08855 A23 1.66555 -0.01322 0.01452 -0.04961 -0.03546 1.63010 A24 2.16778 0.02873 -0.01827 0.11758 0.09768 2.26547 A25 1.95813 -0.01085 -0.00151 -0.00388 -0.00531 1.95282 A26 1.90793 0.05797 -0.00733 0.02783 0.02091 1.92884 A27 1.97862 -0.01584 -0.00282 -0.00363 -0.00669 1.97193 A28 1.86300 -0.04016 0.00445 -0.05056 -0.04668 1.81632 A29 1.88738 0.01156 0.00314 0.03400 0.03722 1.92460 A30 1.86291 -0.00447 0.00455 -0.00722 -0.00210 1.86081 A31 2.19660 0.00877 -0.00597 -0.03903 -0.04491 2.15169 A32 2.04992 -0.04329 -0.00190 0.02496 0.02010 2.07002 A33 1.95305 0.02447 0.00836 -0.01863 -0.01077 1.94227 A34 2.20822 -0.00850 0.00886 -0.05432 -0.04611 2.16211 D1 0.00138 -0.00165 -0.00011 -0.00445 -0.00447 -0.00309 D2 3.13866 -0.00576 0.00018 -0.00532 -0.00524 3.13342 D3 -3.13928 0.00127 -0.00015 -0.00278 -0.00281 3.14110 D4 -0.00200 -0.00284 0.00013 -0.00365 -0.00358 -0.00558 D5 0.00136 0.00300 -0.00009 0.00014 0.00018 0.00154 D6 -3.14107 0.00184 -0.00002 0.00147 0.00144 -3.13963 D7 -3.14115 0.00012 -0.00004 -0.00151 -0.00146 3.14058 D8 -0.00040 -0.00104 0.00003 -0.00018 -0.00020 -0.00059 D9 -0.00293 -0.00397 0.00022 0.00469 0.00468 0.00175 D10 3.13299 -0.01323 0.00054 -0.01902 -0.01879 3.11420 D11 -3.14024 0.00011 -0.00007 0.00556 0.00544 -3.13479 D12 -0.00432 -0.00915 0.00025 -0.01816 -0.01804 -0.02235 D13 0.00176 0.00803 -0.00013 -0.00079 -0.00061 0.00115 D14 -3.12988 0.00746 -0.00078 -0.00766 -0.00821 -3.13808 D15 -3.13435 0.01707 -0.00044 0.02235 0.02317 -3.11118 D16 0.01720 0.01649 -0.00108 0.01549 0.01557 0.03277 D17 0.41760 0.00374 0.00889 -0.01643 -0.00793 0.40967 D18 2.70463 0.00898 0.00037 -0.02368 -0.02334 2.68129 D19 -1.25608 0.01383 -0.01041 0.04096 0.03240 -1.22368 D20 -2.72958 -0.00533 0.00920 -0.03974 -0.03074 -2.76032 D21 -0.44256 -0.00009 0.00068 -0.04699 -0.04615 -0.48871 D22 1.87992 0.00476 -0.01010 0.01764 0.00959 1.88951 D23 0.00095 -0.00678 -0.00006 -0.00339 -0.00368 -0.00273 D24 -3.13893 -0.00275 -0.00016 -0.00198 -0.00218 -3.14111 D25 3.13231 -0.00559 0.00060 0.00417 0.00424 3.13655 D26 -0.00757 -0.00156 0.00050 0.00559 0.00575 -0.00183 D27 2.36239 0.01065 -0.00114 -0.01195 -0.01286 2.34954 D28 0.29929 0.02955 -0.00111 0.03520 0.03494 0.33423 D29 -1.77656 0.00548 -0.00027 0.02751 0.02750 -1.74906 D30 -0.76868 0.00975 -0.00183 -0.01958 -0.02097 -0.78965 D31 -2.83178 0.02866 -0.00180 0.02757 0.02682 -2.80496 D32 1.37555 0.00458 -0.00096 0.01988 0.01939 1.39494 D33 -0.00253 0.00143 0.00018 0.00386 0.00396 0.00142 D34 3.13991 0.00261 0.00010 0.00250 0.00267 -3.14060 D35 3.13731 -0.00268 0.00027 0.00242 0.00243 3.13974 D36 -0.00342 -0.00150 0.00020 0.00106 0.00115 -0.00228 D37 3.08042 -0.01813 0.00440 -0.04076 -0.03716 3.04326 D38 0.40329 0.00331 0.00096 0.04831 0.04838 0.45167 D39 -1.08107 -0.02255 0.00585 -0.07286 -0.06718 -1.14825 D40 2.52499 -0.00111 0.00241 0.01621 0.01835 2.54334 D41 1.01968 0.00907 -0.00091 0.00027 0.00132 1.02100 D42 -1.65745 0.03052 -0.00436 0.08934 0.08685 -1.57060 D43 -0.36266 0.00109 0.00105 -0.01530 -0.01399 -0.37665 D44 -2.48430 0.00513 0.00447 0.00369 0.00851 -2.47579 D45 1.78366 0.01313 -0.00392 -0.00781 -0.01106 1.77260 D46 -0.01100 -0.01239 -0.00025 -0.03744 -0.03803 -0.04903 D47 -2.75055 0.00730 0.00005 0.04696 0.04801 -2.70254 Item Value Threshold Converged? Maximum Force 0.535781 0.000450 NO RMS Force 0.058766 0.000300 NO Maximum Displacement 0.224307 0.001800 NO RMS Displacement 0.067362 0.001200 NO Predicted change in Energy=-6.402432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.144298 -0.653645 -0.000485 2 6 0 -4.753734 -0.645834 -0.016886 3 6 0 -4.079766 0.561484 -0.018068 4 6 0 -4.761226 1.789810 -0.001008 5 6 0 -6.151396 1.764571 0.018805 6 6 0 -6.846950 0.559836 0.018407 7 1 0 -2.035578 -0.637826 -0.498790 8 1 0 -6.694521 -1.588406 0.000303 9 1 0 -4.196191 -1.574385 -0.023961 10 6 0 -2.253414 0.552386 0.004093 11 6 0 -3.988868 3.189730 -0.007012 12 1 0 -6.687154 2.708851 0.031629 13 1 0 -7.931250 0.545563 0.032980 14 1 0 -4.435016 3.906105 -0.730632 15 16 0 -1.689781 1.538729 -0.489097 16 8 0 -0.168200 1.752459 -0.441140 17 8 0 -2.509728 3.002100 -0.516360 18 1 0 -3.921566 3.652263 1.000630 19 1 0 -2.251826 0.106798 1.266061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390683 0.000000 3 C 2.395651 1.382697 0.000000 4 C 2.807732 2.435707 1.404800 0.000000 5 C 2.418303 2.786537 2.395919 1.390541 0.000000 6 C 1.402360 2.415873 2.767425 2.421458 1.391107 7 H 4.138857 2.760555 2.418293 3.683796 4.793681 8 H 1.084677 2.157635 3.385160 3.892297 3.396731 9 H 2.154863 1.083102 2.139048 3.411392 3.869532 10 C 4.073514 2.772683 1.826509 2.796492 4.082141 11 C 4.406524 3.911096 2.629841 1.598859 2.590034 12 H 3.406186 3.872258 3.378184 2.134221 1.085756 13 H 2.152305 3.393896 3.851856 3.405636 2.157327 14 H 4.924031 4.618568 3.438087 2.262183 2.844959 15 S 4.988784 3.792507 2.624672 3.120104 4.496107 16 O 6.457342 5.192198 4.110688 4.614217 6.000861 17 O 5.180801 4.311897 2.944472 2.608539 3.883250 18 H 4.948092 4.494606 3.258172 2.275311 3.082127 19 H 4.163383 2.910662 2.279713 3.276444 4.417070 6 7 8 9 10 6 C 0.000000 7 H 4.985097 0.000000 8 H 2.153720 4.781050 0.000000 9 H 3.403412 2.402260 2.498486 0.000000 10 C 4.593565 1.310323 4.930156 2.880681 0.000000 11 C 3.884021 4.325202 5.491010 4.768654 3.157137 12 H 2.154988 5.754889 4.297378 4.955208 4.930431 13 H 1.084492 6.036733 2.466657 4.295124 5.677914 14 H 4.192374 5.143769 5.985757 5.531021 4.067757 15 S 5.273726 2.203874 5.921647 4.023670 1.238463 16 O 6.799944 3.033791 7.345006 5.240863 2.446738 17 O 5.006208 3.670720 6.233151 4.902124 2.517472 18 H 4.368723 4.920373 6.012865 5.333203 3.658560 19 H 4.782996 1.927674 4.920711 2.875951 1.338325 11 12 13 14 15 11 C 0.000000 12 H 2.741073 0.000000 13 H 4.747167 2.495514 0.000000 14 H 1.111695 2.662064 4.909175 0.000000 15 S 2.871239 5.158884 6.341521 3.633060 0.000000 16 O 4.105085 6.605676 7.870600 4.788290 1.537267 17 O 1.575594 4.223408 5.977395 2.137726 1.677650 18 H 1.110769 3.078549 5.163865 1.823549 3.415725 19 H 3.760652 5.288349 5.828282 4.815375 2.333859 16 17 18 19 16 O 0.000000 17 O 2.655186 0.000000 18 H 4.446990 2.171925 0.000000 19 H 3.156617 3.409737 3.927952 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949954 -1.143895 -0.099678 2 6 0 -1.617407 -1.530911 -0.007284 3 6 0 -0.632836 -0.564607 0.086154 4 6 0 -0.939264 0.806348 0.092776 5 6 0 -2.276637 1.176504 0.003206 6 6 0 -3.280975 0.218823 -0.093400 7 1 0 1.023384 -2.289296 -0.275133 8 1 0 -3.739390 -1.883987 -0.174363 9 1 0 -1.345740 -2.579381 -0.003183 10 6 0 1.108159 -1.091963 0.250372 11 6 0 0.194043 1.929448 0.195791 12 1 0 -2.523536 2.233808 0.007080 13 1 0 -4.322493 0.512735 -0.163952 14 1 0 0.030890 2.751118 -0.535034 15 16 0 1.966646 -0.300659 -0.162703 16 8 0 3.477007 -0.528152 0.011204 17 8 0 1.597882 1.335468 -0.202858 18 1 0 0.303441 2.342445 1.221108 19 1 0 0.877207 -1.533899 1.492332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3932663 0.6602094 0.5252954 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9022576602 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002734 0.000270 -0.000113 Ang= -0.32 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) = 0.285951859405 A.U. after 23 cycles NFock= 22 Conv=0.43D-08 -V/T= 1.0084 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 -0.009584047 0.005084267 0.000813827 2 6 0.017964426 -0.005134802 0.000749493 3 6 0.048566677 0.024007829 -0.006940496 4 6 0.051577117 0.037262799 -0.000482121 5 6 -0.001753176 0.009349851 0.000402143 6 6 -0.000367392 -0.008946550 0.000187599 7 1 -0.007055148 0.053057387 0.023495707 8 1 -0.000075508 -0.002808441 -0.000299631 9 1 0.000051526 -0.003981723 -0.000439932 10 6 -0.293297391 -0.515304861 0.292863957 11 6 0.033484222 -0.045844044 -0.012557445 12 1 -0.003404476 0.002242785 0.000033563 13 1 -0.002555392 0.001167042 -0.000124710 14 1 0.008001027 -0.009204406 0.003314639 15 16 0.274074149 0.435311360 -0.292461945 16 8 -0.037311653 -0.003330109 0.018409523 17 8 -0.073421272 0.023038443 0.034112926 18 1 0.001661562 -0.008648549 -0.008933710 19 1 -0.006555250 0.012681721 -0.052143388 ------------------------------------------------------------------- Cartesian Forces: Max 0.515304861 RMS 0.119506487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.533036144 RMS 0.056739069 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.68D-02 DEPred=-6.40D-02 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 8.4853D-01 1.2384D+00 Trust test= 1.51D+00 RLast= 4.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01816 0.01864 0.02012 0.02020 Eigenvalues --- 0.02127 0.02158 0.02201 0.02289 0.02660 Eigenvalues --- 0.05853 0.06404 0.07636 0.07996 0.08559 Eigenvalues --- 0.09911 0.12071 0.12100 0.12846 0.13053 Eigenvalues --- 0.15770 0.16000 0.16000 0.16002 0.16557 Eigenvalues --- 0.21994 0.22106 0.22380 0.23146 0.23724 Eigenvalues --- 0.24359 0.25075 0.33649 0.33658 0.33685 Eigenvalues --- 0.33693 0.36653 0.37230 0.37319 0.37520 Eigenvalues --- 0.39188 0.39808 0.40042 0.42078 0.47072 Eigenvalues --- 0.48395 0.48868 0.54839 1.00172 1.23240 Eigenvalues --- 4.80529 RFO step: Lambda=-1.13823818D-01 EMin= 1.80672009D-02 Quartic linear search produced a step of 1.52713. Iteration 1 RMS(Cart)= 0.09017078 RMS(Int)= 0.02205317 Iteration 2 RMS(Cart)= 0.02862357 RMS(Int)= 0.00364159 Iteration 3 RMS(Cart)= 0.00021643 RMS(Int)= 0.00363589 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00363589 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00363589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62801 0.00698 0.01320 0.03127 0.04425 2.67226 R2 2.65008 -0.00222 -0.05115 0.02309 -0.02896 2.62112 R3 2.04974 0.00246 0.00862 0.00465 0.01327 2.06301 R4 2.61292 0.00150 -0.11730 0.06263 -0.05396 2.55896 R5 2.04677 0.00344 0.00605 0.01067 0.01672 2.06349 R6 2.65469 0.00217 -0.18566 0.04606 -0.13614 2.51855 R7 3.45160 -0.07952 -0.12387 -0.11281 -0.23562 3.21598 R8 2.62774 0.01066 -0.08849 0.07651 -0.01175 2.61599 R9 3.02141 -0.03440 -0.23504 -0.07976 -0.31282 2.70859 R10 2.62881 0.00865 -0.00036 0.03468 0.03366 2.66247 R11 2.05178 0.00363 0.00934 0.01029 0.01963 2.07141 R12 2.04939 0.00254 0.00612 0.00635 0.01247 2.06186 R13 2.47615 -0.05838 -0.19724 -0.11140 -0.30864 2.16751 R14 2.34036 0.53304 0.07985 0.12801 0.20373 2.54408 R15 2.52907 -0.05340 -0.14892 -0.11032 -0.25924 2.26983 R16 2.10080 -0.01130 -0.07984 0.00036 -0.07948 2.02132 R17 2.97744 -0.06410 -0.18237 -0.12750 -0.30872 2.66872 R18 2.09905 -0.01160 -0.07562 -0.00386 -0.07948 2.01957 R19 2.90501 -0.03682 -0.02832 -0.01061 -0.03893 2.86608 R20 3.17030 -0.00673 0.03506 0.08315 0.11585 3.28615 A1 2.09013 -0.00131 -0.01565 0.00841 -0.00780 2.08234 A2 2.10839 -0.00075 0.00443 -0.01291 -0.00820 2.10019 A3 2.08465 0.00205 0.01121 0.00450 0.01599 2.10064 A4 2.08553 -0.00398 -0.02457 -0.01521 -0.03871 2.04682 A5 2.10596 -0.00009 0.01460 -0.01182 0.00224 2.10820 A6 2.09168 0.00406 0.00997 0.02703 0.03647 2.12815 A7 2.12588 0.01269 0.05128 0.01860 0.07039 2.19627 A8 2.07491 -0.01561 -0.07507 -0.02189 -0.09992 1.97499 A9 2.08204 0.00271 0.02326 0.00346 0.02840 2.11043 A10 2.05926 -0.01306 0.02096 -0.02245 -0.00171 2.05755 A11 2.13082 0.04343 0.05207 0.01493 0.06987 2.20068 A12 2.09311 -0.03037 -0.07296 0.00751 -0.06818 2.02492 A13 2.11248 0.00387 -0.01464 -0.00267 -0.01717 2.09531 A14 2.06882 -0.00003 0.01042 0.01499 0.02534 2.09416 A15 2.10187 -0.00385 0.00422 -0.01232 -0.00818 2.09370 A16 2.09308 0.00177 -0.01737 0.01332 -0.00505 2.08803 A17 2.08260 0.00034 0.01442 -0.00116 0.01375 2.09636 A18 2.10750 -0.00212 0.00295 -0.01216 -0.00870 2.09880 A19 1.73767 0.02699 0.02989 0.04874 0.07631 1.81398 A20 2.03339 -0.05198 -0.11376 -0.01253 -0.12301 1.91038 A21 1.58508 0.01639 -0.04963 0.02213 -0.01475 1.57033 A22 2.08855 0.01110 0.02104 -0.03899 -0.01997 2.06857 A23 1.63010 -0.00793 -0.05414 0.01808 -0.03970 1.59040 A24 2.26547 0.01470 0.14918 -0.01069 0.13257 2.39803 A25 1.95282 -0.00569 -0.00811 0.01155 0.00558 1.95840 A26 1.92884 0.04970 0.03194 0.02187 0.05647 1.98531 A27 1.97193 -0.01586 -0.01022 -0.01621 -0.02887 1.94305 A28 1.81632 -0.03451 -0.07128 -0.00147 -0.07577 1.74055 A29 1.92460 0.00695 0.05684 -0.01714 0.03968 1.96427 A30 1.86081 -0.00091 -0.00321 0.00261 0.00127 1.86208 A31 2.15169 0.00975 -0.06859 -0.03306 -0.10628 2.04540 A32 2.07002 -0.05541 0.03070 -0.04262 -0.03122 2.03879 A33 1.94227 0.02928 -0.01645 0.01960 -0.00997 1.93230 A34 2.16211 0.00345 -0.07042 0.01116 -0.06093 2.10118 D1 -0.00309 -0.00158 -0.00683 0.00109 -0.00556 -0.00865 D2 3.13342 -0.00545 -0.00801 0.00244 -0.00602 3.12740 D3 3.14110 0.00124 -0.00429 0.00112 -0.00281 3.13828 D4 -0.00558 -0.00263 -0.00547 0.00247 -0.00328 -0.00886 D5 0.00154 0.00291 0.00028 0.00048 0.00123 0.00277 D6 -3.13963 0.00173 0.00220 -0.00012 0.00215 -3.13748 D7 3.14058 0.00013 -0.00222 0.00042 -0.00156 3.13902 D8 -0.00059 -0.00105 -0.00030 -0.00018 -0.00064 -0.00123 D9 0.00175 -0.00395 0.00715 -0.00157 0.00487 0.00662 D10 3.11420 -0.01266 -0.02870 0.00533 -0.02466 3.08954 D11 -3.13479 -0.00009 0.00831 -0.00279 0.00544 -3.12935 D12 -0.02235 -0.00881 -0.02754 0.00410 -0.02408 -0.04643 D13 0.00115 0.00794 -0.00093 0.00042 0.00059 0.00174 D14 -3.13808 0.00704 -0.01253 0.00225 -0.00981 3.13529 D15 -3.11118 0.01699 0.03538 -0.00609 0.03421 -3.07697 D16 0.03277 0.01609 0.02378 -0.00426 0.02381 0.05658 D17 0.40967 0.00593 -0.01210 0.00424 -0.00697 0.40270 D18 2.68129 0.00836 -0.03564 -0.01529 -0.05250 2.62879 D19 -1.22368 0.01052 0.04948 -0.01906 0.03551 -1.18817 D20 -2.76032 -0.00238 -0.04694 0.01123 -0.03401 -2.79433 D21 -0.48871 0.00004 -0.07048 -0.00830 -0.07954 -0.56825 D22 1.88951 0.00221 0.01465 -0.01207 0.00847 1.89798 D23 -0.00273 -0.00653 -0.00561 0.00117 -0.00526 -0.00798 D24 -3.14111 -0.00262 -0.00332 0.00060 -0.00290 3.13918 D25 3.13655 -0.00555 0.00648 -0.00061 0.00429 3.14084 D26 -0.00183 -0.00163 0.00877 -0.00118 0.00664 0.00482 D27 2.34954 0.01334 -0.01964 0.02223 0.00473 2.35426 D28 0.33423 0.02848 0.05336 0.00342 0.06052 0.39475 D29 -1.74906 0.00559 0.04200 -0.00434 0.03942 -1.70964 D30 -0.78965 0.01240 -0.03203 0.02414 -0.00559 -0.79524 D31 -2.80496 0.02754 0.04097 0.00533 0.05021 -2.75475 D32 1.39494 0.00465 0.02961 -0.00243 0.02911 1.42405 D33 0.00142 0.00128 0.00604 -0.00158 0.00428 0.00570 D34 -3.14060 0.00248 0.00408 -0.00097 0.00336 -3.13724 D35 3.13974 -0.00270 0.00371 -0.00095 0.00198 -3.14146 D36 -0.00228 -0.00151 0.00175 -0.00034 0.00107 -0.00121 D37 3.04326 -0.02157 -0.05674 -0.07682 -0.13412 2.90914 D38 0.45167 0.00558 0.07388 0.03689 0.10394 0.55561 D39 -1.14825 -0.02110 -0.10260 -0.05253 -0.15135 -1.29960 D40 2.54334 0.00604 0.02802 0.06118 0.08671 2.63005 D41 1.02100 -0.00145 0.00201 -0.08771 -0.07613 0.94486 D42 -1.57060 0.02569 0.13263 0.02600 0.16193 -1.40867 D43 -0.37665 0.00640 -0.02137 0.04195 0.02404 -0.35261 D44 -2.47579 0.00785 0.01299 0.01802 0.03526 -2.44053 D45 1.77260 0.01624 -0.01689 0.03691 0.02409 1.79669 D46 -0.04903 -0.01151 -0.05808 -0.05959 -0.11705 -0.16608 D47 -2.70254 0.01466 0.07333 0.05446 0.13474 -2.56780 Item Value Threshold Converged? Maximum Force 0.533036 0.000450 NO RMS Force 0.056739 0.000300 NO Maximum Displacement 0.341914 0.001800 NO RMS Displacement 0.111022 0.001200 NO Predicted change in Energy=-1.665005D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.078340 -0.605873 0.000530 2 6 0 -4.664351 -0.602536 -0.016829 3 6 0 -4.046708 0.602518 -0.024448 4 6 0 -4.652115 1.789750 -0.009896 5 6 0 -6.036009 1.810628 0.017441 6 6 0 -6.759999 0.601958 0.019319 7 1 0 -2.131111 -0.565502 -0.368079 8 1 0 -6.627432 -1.549426 0.004182 9 1 0 -4.103139 -1.539229 -0.018485 10 6 0 -2.350003 0.485352 0.036138 11 6 0 -4.003878 3.068111 -0.010552 12 1 0 -6.569290 2.768189 0.032358 13 1 0 -7.850879 0.614648 0.036723 14 1 0 -4.453106 3.748854 -0.702585 15 16 0 -1.804700 1.542854 -0.593768 16 8 0 -0.322335 1.785660 -0.384209 17 8 0 -2.688785 3.038696 -0.524402 18 1 0 -3.938566 3.471330 0.977016 19 1 0 -2.419714 0.064605 1.159014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414100 0.000000 3 C 2.363972 1.354141 0.000000 4 C 2.788053 2.392328 1.332760 0.000000 5 C 2.416931 2.775965 2.327789 1.384322 0.000000 6 C 1.387036 2.417407 2.713644 2.419686 1.408918 7 H 3.964608 2.557744 2.269772 3.468569 4.587248 8 H 1.091698 2.179616 3.360330 3.879713 3.411732 9 H 2.184705 1.091951 2.142499 3.373952 3.867664 10 C 3.884912 2.557834 1.701824 2.646373 3.917058 11 C 4.219203 3.729600 2.466004 1.433323 2.389896 12 H 3.409742 3.872079 3.325173 2.152833 1.096145 13 H 2.152412 3.411504 3.804682 3.408098 2.173590 14 H 4.701001 4.410157 3.244142 2.087465 2.603985 15 S 4.820189 3.621210 2.496989 2.917127 4.283603 16 O 6.244922 4.969060 3.924309 4.345931 5.727828 17 O 5.004750 4.173615 2.833526 2.383116 3.606335 18 H 4.706989 4.255688 3.040511 2.076261 2.842179 19 H 3.895789 2.620321 2.082557 3.053865 4.174850 6 7 8 9 10 6 C 0.000000 7 H 4.789535 0.000000 8 H 2.155517 4.617746 0.000000 9 H 3.412480 2.226938 2.524415 0.000000 10 C 4.411570 1.146996 4.736849 2.678694 0.000000 11 C 3.698514 4.103441 5.310828 4.608416 3.067267 12 H 2.174648 5.565185 4.318098 4.963702 4.797264 13 H 1.091092 5.854260 2.486181 4.322938 5.502395 14 H 3.968105 4.910930 5.770527 5.343622 3.952113 15 S 5.080960 2.145378 5.760076 3.887546 1.346272 16 O 6.558011 2.966462 7.143380 5.048081 2.445185 17 O 4.775784 3.650436 6.069860 4.818065 2.636008 18 H 4.136540 4.623007 5.777923 5.111146 3.510676 19 H 4.519483 1.677004 4.652270 2.606282 1.201141 11 12 13 14 15 11 C 0.000000 12 H 2.583241 0.000000 13 H 4.563017 2.506037 0.000000 14 H 1.069639 2.445420 4.681311 0.000000 15 S 2.739148 4.959314 6.149419 3.448526 0.000000 16 O 3.916383 6.337455 7.630689 4.584623 1.516666 17 O 1.412224 3.929565 5.730452 1.910211 1.738953 18 H 1.068711 2.882273 4.934670 1.778435 3.277158 19 H 3.591449 5.079144 5.573117 4.601513 2.373965 16 17 18 19 16 O 0.000000 17 O 2.681387 0.000000 18 H 4.215631 2.000845 0.000000 19 H 3.121309 3.428046 3.734409 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862662 -1.106550 -0.109655 2 6 0 -1.513121 -1.516729 -0.008819 3 6 0 -0.574949 -0.545188 0.089359 4 6 0 -0.809075 0.766731 0.106769 5 6 0 -2.123860 1.191070 0.019468 6 6 0 -3.163852 0.247293 -0.093461 7 1 0 0.943406 -2.215911 -0.145476 8 1 0 -3.659407 -1.848062 -0.194294 9 1 0 -1.249713 -2.576429 -0.005803 10 6 0 1.001754 -1.154749 0.285953 11 6 0 0.178829 1.799277 0.217731 12 1 0 -2.355849 2.262300 0.032922 13 1 0 -4.200961 0.578262 -0.166575 14 1 0 0.012414 2.594484 -0.478026 15 16 0 1.886098 -0.291472 -0.248030 16 8 0 3.349059 -0.496954 0.095185 17 8 0 1.470813 1.396004 -0.185412 18 1 0 0.266081 2.147199 1.224449 19 1 0 0.709110 -1.557614 1.379021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4504888 0.7220937 0.5683055 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0508121075 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005277 0.000211 0.001091 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126748720239 A.U. after 19 cycles NFock= 18 Conv=0.52D-08 -V/T= 1.0037 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 0.009975100 -0.011233364 0.000096901 2 6 -0.031774437 -0.039665383 -0.000164256 3 6 0.106157678 -0.041865774 -0.003228730 4 6 -0.041917752 0.018353084 0.000726213 5 6 -0.039546001 -0.008661933 0.000350645 6 6 -0.003255031 0.013009873 0.000553261 7 1 0.005300638 0.002484984 -0.002997521 8 1 0.001817348 0.000534655 -0.000219833 9 1 -0.003643348 -0.000356608 -0.000704967 10 6 -0.237358453 -0.312705335 0.230218319 11 6 0.043201426 0.031244688 -0.004523812 12 1 -0.000818741 -0.002774145 -0.000038367 13 1 0.000763330 0.001099274 -0.000098004 14 1 -0.015786245 0.021498164 -0.011632219 15 16 0.209525421 0.301003050 -0.239244874 16 8 -0.028186536 0.002748703 0.013070920 17 8 0.012734606 0.000165557 0.011008958 18 1 -0.001351873 0.013220996 0.022036684 19 1 0.014162869 0.011899513 -0.015209318 ------------------------------------------------------------------- Cartesian Forces: Max 0.312705335 RMS 0.086338144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.395684193 RMS 0.043128441 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= -1.59D-01 DEPred=-1.67D-01 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 1.4270D+00 2.6046D+00 Trust test= 9.56D-01 RLast= 8.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01809 0.01818 0.01870 0.02005 0.02016 Eigenvalues --- 0.02120 0.02153 0.02201 0.02286 0.02620 Eigenvalues --- 0.05928 0.06532 0.07738 0.08634 0.09592 Eigenvalues --- 0.09967 0.12191 0.12431 0.12633 0.13092 Eigenvalues --- 0.15975 0.16000 0.16000 0.16007 0.20019 Eigenvalues --- 0.21999 0.22091 0.22318 0.22791 0.23525 Eigenvalues --- 0.24399 0.24858 0.33649 0.33669 0.33685 Eigenvalues --- 0.33695 0.35858 0.37230 0.37284 0.37467 Eigenvalues --- 0.39721 0.40047 0.41976 0.42997 0.48275 Eigenvalues --- 0.48694 0.48789 0.55687 0.97600 1.22584 Eigenvalues --- 3.20431 RFO step: Lambda=-8.54706057D-02 EMin= 1.80913287D-02 Quartic linear search produced a step of 0.20285. Iteration 1 RMS(Cart)= 0.03452336 RMS(Int)= 0.00182099 Iteration 2 RMS(Cart)= 0.00138935 RMS(Int)= 0.00108937 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00108936 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67226 -0.00576 0.00898 -0.00619 0.00279 2.67505 R2 2.62112 0.01543 -0.00587 -0.00512 -0.01107 2.61005 R3 2.06301 -0.00138 0.00269 -0.00275 -0.00006 2.06295 R4 2.55896 0.04595 -0.01095 0.02903 0.01816 2.57712 R5 2.06349 -0.00157 0.00339 -0.00677 -0.00338 2.06011 R6 2.51855 0.08618 -0.02762 0.07422 0.04692 2.56547 R7 3.21598 -0.04205 -0.04780 0.02634 -0.02132 3.19466 R8 2.61599 0.03662 -0.00238 0.01488 0.01250 2.62849 R9 2.70859 0.08553 -0.06346 0.10876 0.04549 2.75408 R10 2.66247 -0.00165 0.00683 -0.01139 -0.00464 2.65783 R11 2.07141 -0.00203 0.00398 -0.00536 -0.00138 2.07003 R12 2.06186 -0.00075 0.00253 -0.00321 -0.00068 2.06119 R13 2.16751 -0.00021 -0.06261 -0.02515 -0.08776 2.07975 R14 2.54408 0.39568 0.04133 0.14919 0.18988 2.73397 R15 2.26983 -0.01921 -0.05259 -0.04438 -0.09696 2.17286 R16 2.02132 0.02784 -0.01612 0.03695 0.02083 2.04215 R17 2.66872 0.02464 -0.06263 0.01619 -0.04614 2.62258 R18 2.01957 0.02527 -0.01612 0.03256 0.01644 2.03601 R19 2.86608 -0.02530 -0.00790 -0.00332 -0.01122 2.85487 R20 3.28615 -0.00151 0.02350 0.10459 0.12791 3.41406 A1 2.08234 0.00957 -0.00158 0.01055 0.00892 2.09126 A2 2.10019 -0.00613 -0.00166 -0.00932 -0.01097 2.08923 A3 2.10064 -0.00344 0.00324 -0.00123 0.00203 2.10267 A4 2.04682 0.00186 -0.00785 0.00146 -0.00627 2.04055 A5 2.10820 -0.00436 0.00045 -0.00931 -0.00892 2.09928 A6 2.12815 0.00249 0.00740 0.00785 0.01518 2.14334 A7 2.19627 -0.01225 0.01428 -0.01909 -0.00474 2.19153 A8 1.97499 0.01231 -0.02027 0.02129 0.00071 1.97569 A9 2.11043 -0.00033 0.00576 -0.00308 0.00260 2.11304 A10 2.05755 -0.01797 -0.00035 -0.00816 -0.00852 2.04903 A11 2.20068 0.01112 0.01417 -0.01093 0.00332 2.20401 A12 2.02492 0.00685 -0.01383 0.01902 0.00504 2.02997 A13 2.09531 0.00624 -0.00348 0.00330 -0.00023 2.09508 A14 2.09416 -0.00098 0.00514 0.00588 0.01104 2.10520 A15 2.09370 -0.00527 -0.00166 -0.00918 -0.01081 2.08288 A16 2.08803 0.01254 -0.00102 0.01190 0.01076 2.09879 A17 2.09636 -0.00513 0.00279 -0.00024 0.00261 2.09897 A18 2.09880 -0.00741 -0.00177 -0.01167 -0.01337 2.08542 A19 1.81398 0.00855 0.01548 -0.00554 0.00941 1.82339 A20 1.91038 -0.01088 -0.02495 -0.00688 -0.03136 1.87902 A21 1.57033 0.01483 -0.00299 0.00578 0.00476 1.57509 A22 2.06857 0.00100 -0.00405 0.00557 0.00142 2.07000 A23 1.59040 0.00385 -0.00805 -0.00333 -0.01189 1.57850 A24 2.39803 -0.01007 0.02689 0.00226 0.02845 2.42649 A25 1.95840 0.00224 0.00113 0.00209 0.00379 1.96219 A26 1.98531 0.02093 0.01146 0.03022 0.04196 2.02727 A27 1.94305 -0.00982 -0.00586 -0.00584 -0.01221 1.93085 A28 1.74055 -0.01273 -0.01537 -0.00581 -0.02186 1.71870 A29 1.96427 -0.00335 0.00805 -0.01109 -0.00315 1.96112 A30 1.86208 0.00349 0.00026 -0.00926 -0.00860 1.85348 A31 2.04540 0.00875 -0.02156 -0.01084 -0.03663 2.00877 A32 2.03879 -0.04367 -0.00633 -0.00920 -0.02110 2.01769 A33 1.93230 0.01137 -0.00202 -0.04280 -0.05124 1.88105 A34 2.10118 0.01696 -0.01236 -0.02386 -0.03601 2.06517 D1 -0.00865 -0.00117 -0.00113 -0.00351 -0.00464 -0.01328 D2 3.12740 -0.00323 -0.00122 -0.00315 -0.00451 3.12289 D3 3.13828 0.00058 -0.00057 -0.00218 -0.00269 3.13559 D4 -0.00886 -0.00148 -0.00066 -0.00183 -0.00256 -0.01142 D5 0.00277 0.00180 0.00025 0.00102 0.00138 0.00414 D6 -3.13748 0.00119 0.00044 0.00184 0.00234 -3.13515 D7 3.13902 0.00004 -0.00032 -0.00033 -0.00062 3.13840 D8 -0.00123 -0.00057 -0.00013 0.00050 0.00034 -0.00089 D9 0.00662 -0.00244 0.00099 0.00269 0.00351 0.01013 D10 3.08954 -0.00776 -0.00500 -0.01434 -0.01964 3.06990 D11 -3.12935 -0.00032 0.00110 0.00239 0.00346 -3.12590 D12 -0.04643 -0.00564 -0.00489 -0.01464 -0.01969 -0.06613 D13 0.00174 0.00497 0.00012 0.00062 0.00097 0.00271 D14 3.13529 0.00346 -0.00199 -0.01060 -0.01240 3.12289 D15 -3.07697 0.01033 0.00694 0.01819 0.02589 -3.05107 D16 0.05658 0.00882 0.00483 0.00697 0.01253 0.06911 D17 0.40270 0.00650 -0.00141 -0.01176 -0.01283 0.38987 D18 2.62879 0.00679 -0.01065 -0.01256 -0.02332 2.60546 D19 -1.18817 -0.00119 0.00720 -0.00974 -0.00182 -1.18999 D20 -2.79433 0.00099 -0.00690 -0.02852 -0.03508 -2.82941 D21 -0.56825 0.00129 -0.01613 -0.02932 -0.04558 -0.61382 D22 1.89798 -0.00670 0.00172 -0.02649 -0.02407 1.87391 D23 -0.00798 -0.00400 -0.00107 -0.00321 -0.00443 -0.01241 D24 3.13918 -0.00169 -0.00059 -0.00315 -0.00375 3.13543 D25 3.14084 -0.00267 0.00087 0.00700 0.00759 -3.13475 D26 0.00482 -0.00037 0.00135 0.00706 0.00827 0.01309 D27 2.35426 0.01443 0.00096 0.02659 0.02810 2.38237 D28 0.39475 0.01599 0.01228 0.01378 0.02674 0.42149 D29 -1.70964 0.00379 0.00800 0.00864 0.01710 -1.69253 D30 -0.79524 0.01285 -0.00113 0.01545 0.01481 -0.78043 D31 -2.75475 0.01440 0.01018 0.00264 0.01345 -2.74130 D32 1.42405 0.00220 0.00590 -0.00250 0.00381 1.42786 D33 0.00570 0.00092 0.00087 0.00249 0.00337 0.00907 D34 -3.13724 0.00154 0.00068 0.00167 0.00243 -3.13481 D35 -3.14146 -0.00137 0.00040 0.00247 0.00277 -3.13869 D36 -0.00121 -0.00075 0.00022 0.00166 0.00183 0.00062 D37 2.90914 -0.01357 -0.02721 -0.04212 -0.06868 2.84046 D38 0.55561 0.01043 0.02108 0.05357 0.07272 0.62833 D39 -1.29960 -0.01030 -0.03070 -0.05123 -0.08040 -1.38000 D40 2.63005 0.01370 0.01759 0.04446 0.06100 2.69105 D41 0.94486 -0.01592 -0.01544 -0.04469 -0.05795 0.88692 D42 -1.40867 0.00808 0.03285 0.05100 0.08346 -1.32521 D43 -0.35261 0.01283 0.00488 0.01734 0.02295 -0.32966 D44 -2.44053 0.00851 0.00715 0.00486 0.01319 -2.42734 D45 1.79669 0.01640 0.00489 0.02275 0.02845 1.82514 D46 -0.16608 -0.00413 -0.02374 -0.04779 -0.06991 -0.23599 D47 -2.56780 0.01749 0.02733 0.02942 0.05668 -2.51111 Item Value Threshold Converged? Maximum Force 0.395684 0.000450 NO RMS Force 0.043128 0.000300 NO Maximum Displacement 0.144036 0.001800 NO RMS Displacement 0.034273 0.001200 NO Predicted change in Energy=-5.552811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.086716 -0.611779 0.000681 2 6 0 -4.671444 -0.633551 -0.018990 3 6 0 -4.035635 0.572821 -0.034148 4 6 0 -4.644137 1.786325 -0.020763 5 6 0 -6.034502 1.804878 0.014469 6 6 0 -6.754845 0.596898 0.019658 7 1 0 -2.138253 -0.579386 -0.301461 8 1 0 -6.642132 -1.551568 0.007638 9 1 0 -4.136211 -1.583273 -0.016434 10 6 0 -2.352662 0.439760 0.054332 11 6 0 -3.980481 3.083831 -0.014625 12 1 0 -6.579526 2.754908 0.032501 13 1 0 -7.845080 0.622039 0.040953 14 1 0 -4.442126 3.786218 -0.693863 15 16 0 -1.785438 1.558630 -0.666417 16 8 0 -0.332812 1.844449 -0.365601 17 8 0 -2.693115 3.114916 -0.532064 18 1 0 -3.910412 3.469615 0.988903 19 1 0 -2.434932 0.054855 1.134698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415576 0.000000 3 C 2.368843 1.363751 0.000000 4 C 2.798642 2.420031 1.357588 0.000000 5 C 2.417260 2.793741 2.348573 1.390935 0.000000 6 C 1.381180 2.419930 2.719849 2.423109 1.406462 7 H 3.960138 2.549466 2.235866 3.457577 4.578786 8 H 1.091669 2.174185 3.362827 3.890286 3.411011 9 H 2.179119 1.090161 2.158511 3.407668 3.883817 10 C 3.879661 2.556193 1.690542 2.658898 3.926969 11 C 4.253703 3.781055 2.511691 1.457394 2.419828 12 H 3.402713 3.889099 3.352212 2.164883 1.095415 13 H 2.148435 3.413513 3.810503 3.406671 2.162870 14 H 4.746519 4.476874 3.305508 2.119774 2.638769 15 S 4.863814 3.681555 2.536725 2.939537 4.310312 16 O 6.266947 5.008428 3.929096 4.325484 5.714480 17 O 5.068392 4.269430 2.917624 2.415175 3.630394 18 H 4.729763 4.293133 3.074692 2.095529 2.869256 19 H 3.881483 2.609000 2.048594 3.035402 4.156248 6 7 8 9 10 6 C 0.000000 7 H 4.774901 0.000000 8 H 2.151455 4.617966 0.000000 9 H 3.407594 2.254078 2.506237 0.000000 10 C 4.405123 1.100554 4.729389 2.697910 0.000000 11 C 3.726004 4.110381 5.345260 4.669701 3.105746 12 H 2.165158 5.563628 4.307003 4.979157 4.819416 13 H 1.090733 5.841964 2.484504 4.315368 5.495458 14 H 4.003691 4.951799 5.815849 5.420695 4.015525 15 S 5.107899 2.197449 5.806476 3.977457 1.446753 16 O 6.553420 3.023030 7.174940 5.131963 2.495854 17 O 4.810661 3.742849 6.136945 4.941800 2.759752 18 H 4.157252 4.604345 5.799781 5.156876 3.532708 19 H 4.494304 1.597758 4.642348 2.627340 1.149830 11 12 13 14 15 11 C 0.000000 12 H 2.620200 0.000000 13 H 4.582427 2.480087 0.000000 14 H 1.080661 2.481871 4.704475 0.000000 15 S 2.751233 4.990276 6.172264 3.467117 0.000000 16 O 3.868428 6.325255 7.621925 4.556828 1.510730 17 O 1.387811 3.943669 5.752002 1.880389 1.806643 18 H 1.077408 2.923984 4.948628 1.792947 3.302645 19 H 3.589478 5.067818 5.548664 4.614708 2.434584 16 17 18 19 16 O 0.000000 17 O 2.685671 0.000000 18 H 4.156328 1.980142 0.000000 19 H 3.142046 3.494099 3.722752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897102 -1.067107 -0.112457 2 6 0 -1.561280 -1.524225 -0.010096 3 6 0 -0.589031 -0.572899 0.087501 4 6 0 -0.796003 0.768696 0.105723 5 6 0 -2.110730 1.214777 0.020858 6 6 0 -3.162573 0.288196 -0.094080 7 1 0 0.882220 -2.249260 -0.068493 8 1 0 -3.710969 -1.789569 -0.198538 9 1 0 -1.344679 -2.592645 -0.006264 10 6 0 0.955838 -1.220477 0.315442 11 6 0 0.228393 1.797700 0.231270 12 1 0 -2.338516 2.286130 0.036677 13 1 0 -4.189647 0.648175 -0.166422 14 1 0 0.071795 2.620749 -0.451296 15 16 0 1.905065 -0.318109 -0.299207 16 8 0 3.339042 -0.500180 0.139955 17 8 0 1.507653 1.439560 -0.170285 18 1 0 0.314947 2.124340 1.254316 19 1 0 0.655181 -1.581179 1.365017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3751421 0.7149119 0.5613286 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 341.3202890537 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001780 0.000424 0.006113 Ang= -0.73 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) = 0.512402259115E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0015 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 0.012502650 -0.015670452 -0.000045069 2 6 -0.029317357 -0.024149229 -0.000678205 3 6 0.089972041 -0.023691438 -0.001882394 4 6 -0.028109578 0.008367975 -0.000487822 5 6 -0.024405508 -0.005519203 -0.000439353 6 6 -0.006639970 0.014255484 0.000595429 7 1 0.010102350 -0.012054630 -0.011869734 8 1 0.001155121 0.000370644 -0.000178982 9 1 -0.001983206 0.000654427 -0.000678646 10 6 -0.184585110 -0.174792766 0.149058317 11 6 0.019832742 0.018541577 -0.000524742 12 1 0.000851545 -0.001950882 -0.000073345 13 1 -0.000125160 0.000354351 -0.000044146 14 1 -0.018302190 0.016757469 -0.006948055 15 16 0.138998327 0.200752355 -0.155192636 16 8 -0.031005571 -0.000269117 0.006133897 17 8 0.036250030 -0.024759860 0.002290451 18 1 -0.003597713 0.010046571 0.019315455 19 1 0.018406557 0.012756726 0.001649580 ------------------------------------------------------------------- Cartesian Forces: Max 0.200752355 RMS 0.057508488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.245990151 RMS 0.027692489 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.55D-02 DEPred=-5.55D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.4000D+00 1.1157D+00 Trust test= 1.36D+00 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01811 0.01821 0.01875 0.02006 0.02014 Eigenvalues --- 0.02116 0.02150 0.02199 0.02285 0.02597 Eigenvalues --- 0.05778 0.06370 0.07654 0.08674 0.09563 Eigenvalues --- 0.10246 0.12405 0.12646 0.12915 0.13017 Eigenvalues --- 0.15995 0.16000 0.16003 0.16032 0.19606 Eigenvalues --- 0.21978 0.22000 0.22180 0.22885 0.23952 Eigenvalues --- 0.24643 0.24969 0.33642 0.33660 0.33684 Eigenvalues --- 0.33697 0.36274 0.37231 0.37255 0.39620 Eigenvalues --- 0.39822 0.40299 0.42003 0.42560 0.48442 Eigenvalues --- 0.48725 0.49753 0.55856 0.66866 1.21499 Eigenvalues --- 2.08372 RFO step: Lambda=-4.71722711D-02 EMin= 1.81138759D-02 Quartic linear search produced a step of 1.68832. Iteration 1 RMS(Cart)= 0.07442308 RMS(Int)= 0.01879777 Iteration 2 RMS(Cart)= 0.01873892 RMS(Int)= 0.00786265 Iteration 3 RMS(Cart)= 0.00036361 RMS(Int)= 0.00785692 Iteration 4 RMS(Cart)= 0.00000601 RMS(Int)= 0.00785691 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00785691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.00654 0.00471 -0.01647 -0.01140 2.66366 R2 2.61005 0.01628 -0.01868 0.02462 0.00661 2.61666 R3 2.06295 -0.00091 -0.00009 0.00091 0.00081 2.06377 R4 2.57712 0.03290 0.03066 0.01107 0.04141 2.61853 R5 2.06011 -0.00155 -0.00571 -0.00517 -0.01088 2.04923 R6 2.56547 0.05085 0.07921 -0.02799 0.04754 2.61301 R7 3.19466 -0.04116 -0.03600 -0.13294 -0.17034 3.02432 R8 2.62849 0.02306 0.02110 -0.01141 0.00932 2.63781 R9 2.75408 0.05202 0.07680 -0.01602 0.05905 2.81313 R10 2.65783 -0.00015 -0.00783 -0.00236 -0.00988 2.64795 R11 2.07003 -0.00212 -0.00233 -0.00592 -0.00825 2.06179 R12 2.06119 0.00013 -0.00114 0.00458 0.00344 2.06462 R13 2.07975 0.01697 -0.14817 0.04170 -0.10647 1.97327 R14 2.73397 0.24599 0.32058 0.01851 0.33878 3.07275 R15 2.17286 -0.00404 -0.16370 -0.01593 -0.17963 1.99323 R16 2.04215 0.02308 0.03517 0.03344 0.06861 2.11077 R17 2.62258 0.03415 -0.07789 0.04770 -0.02805 2.59453 R18 2.03601 0.02135 0.02775 0.03181 0.05955 2.09556 R19 2.85487 -0.02864 -0.01894 -0.04260 -0.06154 2.79332 R20 3.41406 -0.02217 0.21596 -0.03254 0.18685 3.60091 A1 2.09126 0.00439 0.01507 -0.01205 0.00286 2.09412 A2 2.08923 -0.00303 -0.01851 0.00229 -0.01614 2.07308 A3 2.10267 -0.00137 0.00343 0.00977 0.01327 2.11594 A4 2.04055 0.00502 -0.01058 0.03027 0.01855 2.05910 A5 2.09928 -0.00396 -0.01506 -0.01201 -0.02651 2.07277 A6 2.14334 -0.00106 0.02564 -0.01822 0.00796 2.15130 A7 2.19153 -0.01140 -0.00800 -0.03151 -0.03802 2.15351 A8 1.97569 0.00960 0.00120 0.02057 0.02542 2.00111 A9 2.11304 0.00155 0.00439 0.00875 0.00549 2.11853 A10 2.04903 -0.00864 -0.01439 0.01970 0.00646 2.05549 A11 2.20401 0.00369 0.00561 -0.02124 -0.02329 2.18072 A12 2.02997 0.00491 0.00851 0.00084 0.01417 2.04413 A13 2.09508 0.00504 -0.00039 0.01008 0.00841 2.10349 A14 2.10520 -0.00228 0.01864 -0.01273 0.00655 2.11175 A15 2.08288 -0.00276 -0.01826 0.00268 -0.01494 2.06794 A16 2.09879 0.00557 0.01817 -0.01659 0.00137 2.10016 A17 2.09897 -0.00242 0.00441 0.00935 0.01386 2.11283 A18 2.08542 -0.00315 -0.02258 0.00724 -0.01524 2.07018 A19 1.82339 0.00467 0.01588 0.00409 0.01928 1.84267 A20 1.87902 -0.00044 -0.05294 0.02478 -0.03158 1.84744 A21 1.57509 0.01191 0.00804 0.07899 0.09115 1.66624 A22 2.07000 -0.00420 0.00240 -0.05183 -0.04822 2.02177 A23 1.57850 0.00938 -0.02008 0.09753 0.07473 1.65323 A24 2.42649 -0.01451 0.04804 -0.11319 -0.06658 2.35991 A25 1.96219 -0.00018 0.00640 -0.04517 -0.03951 1.92269 A26 2.02727 0.00697 0.07084 -0.02263 0.04528 2.07255 A27 1.93085 -0.00747 -0.02061 -0.02621 -0.04862 1.88223 A28 1.71870 -0.00085 -0.03690 0.09372 0.05700 1.77569 A29 1.96112 -0.00334 -0.00532 -0.02677 -0.03573 1.92539 A30 1.85348 0.00603 -0.01452 0.04084 0.02817 1.88165 A31 2.00877 0.00397 -0.06185 -0.05082 -0.14681 1.86196 A32 2.01769 -0.03208 -0.03562 -0.08570 -0.14136 1.87634 A33 1.88105 0.00650 -0.08652 -0.03732 -0.17501 1.70604 A34 2.06517 0.01522 -0.06080 0.01801 -0.03906 2.02611 D1 -0.01328 -0.00084 -0.00783 -0.00660 -0.01453 -0.02781 D2 3.12289 -0.00172 -0.00761 0.00284 -0.00533 3.11756 D3 3.13559 0.00016 -0.00455 -0.00828 -0.01267 3.12292 D4 -0.01142 -0.00073 -0.00433 0.00116 -0.00346 -0.01488 D5 0.00414 0.00095 0.00232 -0.00067 0.00190 0.00604 D6 -3.13515 0.00080 0.00395 0.00252 0.00671 -3.12844 D7 3.13840 -0.00006 -0.00105 0.00099 -0.00014 3.13826 D8 -0.00089 -0.00021 0.00057 0.00417 0.00467 0.00378 D9 0.01013 -0.00106 0.00592 0.01112 0.01606 0.02619 D10 3.06990 -0.00438 -0.03316 -0.01872 -0.05228 3.01762 D11 -3.12590 -0.00014 0.00583 0.00139 0.00653 -3.11937 D12 -0.06613 -0.00346 -0.03325 -0.02845 -0.06182 -0.12794 D13 0.00271 0.00257 0.00163 -0.00753 -0.00461 -0.00191 D14 3.12289 0.00041 -0.02094 -0.04819 -0.06670 3.05619 D15 -3.05107 0.00585 0.04372 0.02420 0.06752 -2.98355 D16 0.06911 0.00369 0.02115 -0.01647 0.00543 0.07454 D17 0.38987 0.00523 -0.02166 -0.02327 -0.04235 0.34752 D18 2.60546 0.00275 -0.03938 -0.06863 -0.10539 2.50008 D19 -1.18999 -0.00756 -0.00307 -0.14442 -0.14609 -1.33608 D20 -2.82941 0.00138 -0.05923 -0.05377 -0.11151 -2.94092 D21 -0.61382 -0.00111 -0.07695 -0.09912 -0.17454 -0.78836 D22 1.87391 -0.01141 -0.04064 -0.17492 -0.21524 1.65867 D23 -0.01241 -0.00227 -0.00748 -0.00046 -0.00860 -0.02102 D24 3.13543 -0.00119 -0.00633 -0.00752 -0.01420 3.12122 D25 -3.13475 -0.00033 0.01282 0.03641 0.04903 -3.08572 D26 0.01309 0.00075 0.01397 0.02936 0.04343 0.05652 D27 2.38237 0.01295 0.04745 0.11011 0.15596 2.53833 D28 0.42149 0.00965 0.04515 0.03564 0.08079 0.50229 D29 -1.69253 0.00245 0.02888 0.01876 0.04990 -1.64263 D30 -0.78043 0.01066 0.02500 0.07004 0.09416 -0.68627 D31 -2.74130 0.00736 0.02270 -0.00443 0.01899 -2.72232 D32 1.42786 0.00016 0.00643 -0.02130 -0.01190 1.41596 D33 0.00907 0.00073 0.00569 0.00410 0.00996 0.01903 D34 -3.13481 0.00088 0.00410 0.00094 0.00530 -3.12950 D35 -3.13869 -0.00033 0.00468 0.01100 0.01550 -3.12319 D36 0.00062 -0.00018 0.00309 0.00784 0.01084 0.01146 D37 2.84046 -0.00824 -0.11595 -0.05670 -0.16055 2.67992 D38 0.62833 0.00876 0.12278 0.12652 0.23624 0.86457 D39 -1.38000 -0.00521 -0.13574 -0.06564 -0.18834 -1.56834 D40 2.69105 0.01179 0.10299 0.11758 0.20845 2.89950 D41 0.88692 -0.01648 -0.09783 -0.13560 -0.21860 0.66832 D42 -1.32521 0.00052 0.14090 0.04762 0.17819 -1.14703 D43 -0.32966 0.01089 0.03875 0.03002 0.07158 -0.25808 D44 -2.42734 0.00847 0.02227 0.03343 0.05684 -2.37050 D45 1.82514 0.01056 0.04804 0.01256 0.06199 1.88713 D46 -0.23599 -0.00259 -0.11803 -0.10323 -0.19969 -0.43568 D47 -2.51111 0.01261 0.09570 0.07169 0.15058 -2.36053 Item Value Threshold Converged? Maximum Force 0.245990 0.000450 NO RMS Force 0.027692 0.000300 NO Maximum Displacement 0.435146 0.001800 NO RMS Displacement 0.081953 0.001200 NO Predicted change in Energy=-5.326293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.089045 -0.625563 -0.006749 2 6 0 -4.680317 -0.668473 -0.028259 3 6 0 -3.993887 0.534470 -0.070783 4 6 0 -4.618882 1.767883 -0.062783 5 6 0 -6.013624 1.789941 -0.011269 6 6 0 -6.744119 0.594299 0.005209 7 1 0 -2.182250 -0.588398 -0.150302 8 1 0 -6.643535 -1.566294 0.008912 9 1 0 -4.187450 -1.634304 -0.014491 10 6 0 -2.406696 0.403389 0.087093 11 6 0 -3.916783 3.079202 -0.003168 12 1 0 -6.559969 2.733939 0.016442 13 1 0 -7.834965 0.647997 0.034214 14 1 0 -4.473681 3.841558 -0.600075 15 16 0 -1.768025 1.529553 -0.896687 16 8 0 -0.448098 1.885042 -0.334203 17 8 0 -2.654184 3.176938 -0.533569 18 1 0 -3.862600 3.387582 1.060635 19 1 0 -2.422352 0.241827 1.129301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409546 0.000000 3 C 2.395718 1.385665 0.000000 4 C 2.809467 2.437375 1.382747 0.000000 5 C 2.416686 2.796748 2.378884 1.395868 0.000000 6 C 1.384677 2.419710 2.751932 2.428694 1.401233 7 H 3.909608 2.502328 2.132882 3.390707 4.511680 8 H 1.092098 2.159094 3.382336 3.901422 3.414895 9 H 2.152599 1.084406 2.178123 3.429773 3.880771 10 C 3.824558 2.516256 1.600400 2.603473 3.865505 11 C 4.294650 3.824746 2.546798 1.488642 2.461504 12 H 3.392427 3.887351 3.380836 2.169645 1.091051 13 H 2.161451 3.418889 3.844190 3.406868 2.150207 14 H 4.787129 4.550830 3.383369 2.147066 2.631966 15 S 4.909962 3.750590 2.574251 2.979863 4.344753 16 O 6.183093 4.952344 3.803426 4.181247 5.575698 17 O 5.151196 4.375813 2.998602 2.463151 3.671838 18 H 4.711867 4.278543 3.072066 2.111268 2.885885 19 H 3.935431 2.695737 1.998890 2.928251 4.073671 6 7 8 9 10 6 C 0.000000 7 H 4.715253 0.000000 8 H 2.162936 4.569977 0.000000 9 H 3.391698 2.265655 2.457138 0.000000 10 C 4.342395 1.044210 4.672961 2.708062 0.000000 11 C 3.764126 4.059747 5.386646 4.721285 3.073839 12 H 2.147579 5.498195 4.301051 4.971051 4.762996 13 H 1.092552 5.789293 2.514603 4.302980 5.434035 14 H 4.008235 5.007740 5.858668 5.514518 4.070090 15 S 5.142920 2.283503 5.845936 4.079446 1.626028 16 O 6.435922 3.026385 7.100203 5.144975 2.491764 17 O 4.867019 3.814101 6.221531 5.076259 2.852901 18 H 4.149639 4.483119 5.777594 5.145946 3.460180 19 H 4.479452 1.544119 4.726834 2.818457 1.054772 11 12 13 14 15 11 C 0.000000 12 H 2.665712 0.000000 13 H 4.611324 2.444808 0.000000 14 H 1.116969 2.441210 4.679678 0.000000 15 S 2.795881 5.024647 6.200926 3.571263 0.000000 16 O 3.683392 6.180497 7.498788 4.483744 1.478163 17 O 1.372965 3.969120 5.792963 1.938224 1.905521 18 H 1.108923 2.965364 4.933411 1.826874 3.416229 19 H 3.400957 4.956708 5.537199 4.489628 2.488173 16 17 18 19 16 O 0.000000 17 O 2.564285 0.000000 18 H 3.982715 2.011498 0.000000 19 H 2.956294 3.381384 3.460463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928310 -1.012230 -0.107677 2 6 0 -1.617053 -1.514206 0.016586 3 6 0 -0.576569 -0.602386 0.094326 4 6 0 -0.763268 0.767676 0.086313 5 6 0 -2.071533 1.245262 -0.007508 6 6 0 -3.148104 0.354869 -0.115447 7 1 0 0.768346 -2.256501 0.159825 8 1 0 -3.756630 -1.719438 -0.187804 9 1 0 -1.469850 -2.588247 0.043130 10 6 0 0.853512 -1.246780 0.411982 11 6 0 0.315734 1.776390 0.271529 12 1 0 -2.280695 2.316045 0.000698 13 1 0 -4.158200 0.762870 -0.198579 14 1 0 0.107526 2.681265 -0.349333 15 16 0 1.929562 -0.388461 -0.453683 16 8 0 3.221601 -0.487041 0.257571 17 8 0 1.592483 1.457004 -0.119547 18 1 0 0.347790 2.046163 1.346659 19 1 0 0.669596 -1.398053 1.439521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2958129 0.7155026 0.5642428 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 340.6717313575 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.002676 0.001174 0.010469 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202385762207E-01 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009109805 -0.012382875 -0.000390065 2 6 -0.022074083 -0.004887919 -0.003519681 3 6 0.048398586 -0.014351409 0.004094149 4 6 -0.010110670 0.003154261 0.000004102 5 6 -0.011996120 -0.002216130 -0.002109176 6 6 -0.006802083 0.009236735 0.000269911 7 1 0.018683001 -0.037541590 -0.016705408 8 1 -0.000521556 0.001708436 0.000150927 9 1 0.002406591 -0.000054009 -0.000127600 10 6 -0.114830467 -0.027663427 0.020677491 11 6 -0.011748314 0.011989029 0.004855658 12 1 0.001324560 0.000776976 -0.000262855 13 1 0.000818037 -0.001639947 0.000035440 14 1 -0.004582020 0.003356658 0.003103139 15 16 0.043488494 0.102426277 -0.026027173 16 8 -0.004821241 -0.000478690 -0.010677677 17 8 0.041839885 -0.048127832 -0.017137627 18 1 -0.000245547 0.003747069 0.004183639 19 1 0.021663142 0.012948386 0.039582807 ------------------------------------------------------------------- Cartesian Forces: Max 0.114830467 RMS 0.026587781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086684361 RMS 0.013269999 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.15D-02 DEPred=-5.33D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-01 DXNew= 2.4000D+00 2.7785D+00 Trust test= 1.34D+00 RLast= 9.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01820 0.01838 0.01898 0.02009 0.02012 Eigenvalues --- 0.02111 0.02144 0.02199 0.02282 0.02567 Eigenvalues --- 0.05576 0.06098 0.07992 0.08665 0.09751 Eigenvalues --- 0.10801 0.12480 0.12815 0.12977 0.13602 Eigenvalues --- 0.15999 0.16002 0.16003 0.16056 0.17857 Eigenvalues --- 0.21158 0.21996 0.22151 0.22649 0.23928 Eigenvalues --- 0.24106 0.25236 0.33651 0.33669 0.33684 Eigenvalues --- 0.33696 0.36818 0.37232 0.37272 0.39750 Eigenvalues --- 0.39890 0.40478 0.41977 0.42970 0.48462 Eigenvalues --- 0.48697 0.49159 0.54226 0.58338 1.21197 Eigenvalues --- 1.90097 RFO step: Lambda=-2.90847272D-02 EMin= 1.81968170D-02 Quartic linear search produced a step of 0.19570. Iteration 1 RMS(Cart)= 0.05236042 RMS(Int)= 0.00388730 Iteration 2 RMS(Cart)= 0.00359008 RMS(Int)= 0.00176169 Iteration 3 RMS(Cart)= 0.00002861 RMS(Int)= 0.00176152 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00176152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66366 -0.00367 -0.00223 -0.00948 -0.01157 2.65209 R2 2.61666 0.01002 0.00129 0.01275 0.01424 2.63090 R3 2.06377 -0.00120 0.00016 -0.00337 -0.00321 2.06055 R4 2.61853 0.01385 0.00810 0.01665 0.02469 2.64322 R5 2.04923 0.00114 -0.00213 0.00254 0.00041 2.04964 R6 2.61301 0.01886 0.00930 0.02650 0.03444 2.64745 R7 3.02432 -0.02070 -0.03334 -0.02956 -0.06354 2.96078 R8 2.63781 0.01154 0.00182 0.01171 0.01339 2.65120 R9 2.81313 0.01757 0.01156 0.03563 0.04662 2.85975 R10 2.64795 0.00147 -0.00193 -0.00190 -0.00377 2.64417 R11 2.06179 0.00000 -0.00161 -0.00014 -0.00175 2.06004 R12 2.06462 -0.00090 0.00067 -0.00322 -0.00255 2.06207 R13 1.97327 0.04347 -0.02084 0.10676 0.08592 2.05919 R14 3.07275 0.08668 0.06630 0.04451 0.11071 3.18346 R15 1.99323 0.03681 -0.03515 0.09304 0.05789 2.05112 R16 2.11077 0.00292 0.01343 0.00114 0.01456 2.12533 R17 2.59453 0.02890 -0.00549 0.04835 0.04370 2.63823 R18 2.09556 0.00504 0.01165 0.00758 0.01923 2.11479 R19 2.79332 -0.00848 -0.01204 -0.00857 -0.02061 2.77271 R20 3.60091 -0.04572 0.03657 -0.01410 0.02376 3.62468 A1 2.09412 0.00131 0.00056 0.00003 0.00050 2.09462 A2 2.07308 0.00071 -0.00316 0.00847 0.00536 2.07844 A3 2.11594 -0.00202 0.00260 -0.00850 -0.00586 2.11008 A4 2.05910 0.00519 0.00363 0.02110 0.02437 2.08348 A5 2.07277 -0.00042 -0.00519 0.00447 -0.00054 2.07223 A6 2.15130 -0.00477 0.00156 -0.02557 -0.02384 2.12746 A7 2.15351 -0.00786 -0.00744 -0.03013 -0.03690 2.11661 A8 2.00111 0.01014 0.00497 0.03702 0.04347 2.04458 A9 2.11853 -0.00222 0.00108 -0.00468 -0.00611 2.11242 A10 2.05549 -0.00039 0.00126 0.01054 0.01227 2.06777 A11 2.18072 -0.00385 -0.00456 -0.01520 -0.02221 2.15851 A12 2.04413 0.00425 0.00277 0.00498 0.00942 2.05355 A13 2.10349 0.00110 0.00164 0.00252 0.00363 2.10712 A14 2.11175 -0.00214 0.00128 -0.01047 -0.00893 2.10283 A15 2.06794 0.00104 -0.00292 0.00795 0.00530 2.07324 A16 2.10016 0.00065 0.00027 -0.00390 -0.00381 2.09634 A17 2.11283 -0.00198 0.00271 -0.00697 -0.00417 2.10866 A18 2.07018 0.00132 -0.00298 0.01089 0.00800 2.07818 A19 1.84267 0.00197 0.00377 0.01695 0.02091 1.86358 A20 1.84744 0.00709 -0.00618 0.02215 0.01614 1.86358 A21 1.66624 0.01217 0.01784 0.08395 0.10603 1.77227 A22 2.02177 -0.00486 -0.00944 -0.03029 -0.04143 1.98034 A23 1.65323 0.01126 0.01462 0.07754 0.08552 1.73875 A24 2.35991 -0.02167 -0.01303 -0.13107 -0.14676 2.21315 A25 1.92269 0.00081 -0.00773 -0.00353 -0.01151 1.91117 A26 2.07255 -0.00272 0.00886 -0.00946 -0.00126 2.07129 A27 1.88223 0.00087 -0.00951 0.01538 0.00564 1.88787 A28 1.77569 0.00195 0.01115 0.01087 0.02246 1.79815 A29 1.92539 -0.00308 -0.00699 -0.01392 -0.02165 1.90374 A30 1.88165 0.00193 0.00551 -0.00137 0.00421 1.88586 A31 1.86196 0.01414 -0.02873 0.07504 0.04043 1.90239 A32 1.87634 -0.01181 -0.02766 -0.02271 -0.05426 1.82208 A33 1.70604 0.00247 -0.03425 -0.00379 -0.04587 1.66017 A34 2.02611 0.01452 -0.00765 0.01085 0.00463 2.03074 D1 -0.02781 0.00001 -0.00284 0.00353 0.00074 -0.02707 D2 3.11756 -0.00036 -0.00104 0.00280 0.00173 3.11930 D3 3.12292 0.00028 -0.00248 0.00295 0.00053 3.12346 D4 -0.01488 -0.00009 -0.00068 0.00222 0.00153 -0.01336 D5 0.00604 0.00033 0.00037 0.00144 0.00187 0.00791 D6 -3.12844 0.00012 0.00131 -0.00155 -0.00021 -3.12865 D7 3.13826 0.00007 -0.00003 0.00212 0.00214 3.14040 D8 0.00378 -0.00014 0.00091 -0.00086 0.00006 0.00384 D9 0.02619 -0.00086 0.00314 -0.00691 -0.00395 0.02224 D10 3.01762 -0.00053 -0.01023 0.00961 -0.00060 3.01702 D11 -3.11937 -0.00045 0.00128 -0.00607 -0.00492 -3.12428 D12 -0.12794 -0.00012 -0.01210 0.01045 -0.00157 -0.12951 D13 -0.00191 0.00114 -0.00090 0.00446 0.00378 0.00188 D14 3.05619 0.00151 -0.01305 0.00944 -0.00289 3.05330 D15 -2.98355 -0.00018 0.01321 -0.01636 -0.00365 -2.98720 D16 0.07454 0.00018 0.00106 -0.01138 -0.01032 0.06422 D17 0.34752 0.00426 -0.00829 -0.01445 -0.02121 0.32631 D18 2.50008 0.00332 -0.02062 -0.02927 -0.04996 2.45011 D19 -1.33608 -0.01132 -0.02859 -0.12218 -0.15053 -1.48661 D20 -2.94092 0.00402 -0.02182 -0.00081 -0.02081 -2.96173 D21 -0.78836 0.00308 -0.03416 -0.01564 -0.04956 -0.83793 D22 1.65867 -0.01156 -0.04212 -0.10854 -0.15013 1.50853 D23 -0.02102 -0.00058 -0.00168 0.00141 -0.00043 -0.02145 D24 3.12122 -0.00017 -0.00278 0.00209 -0.00079 3.12043 D25 -3.08572 -0.00054 0.00960 -0.00215 0.00739 -3.07833 D26 0.05652 -0.00013 0.00850 -0.00148 0.00703 0.06355 D27 2.53833 0.00411 0.03052 0.03122 0.06100 2.59933 D28 0.50229 0.00274 0.01581 0.02606 0.04119 0.54348 D29 -1.64263 0.00137 0.00977 0.02165 0.03150 -1.61113 D30 -0.68627 0.00428 0.01843 0.03641 0.05452 -0.63175 D31 -2.72232 0.00290 0.00372 0.03125 0.03471 -2.68760 D32 1.41596 0.00154 -0.00233 0.02685 0.02502 1.44098 D33 0.01903 -0.00005 0.00195 -0.00425 -0.00232 0.01671 D34 -3.12950 0.00014 0.00104 -0.00141 -0.00032 -3.12982 D35 -3.12319 -0.00045 0.00303 -0.00492 -0.00197 -3.12516 D36 0.01146 -0.00026 0.00212 -0.00207 0.00003 0.01149 D37 2.67992 0.00450 -0.03142 0.03304 0.00230 2.68222 D38 0.86457 0.00066 0.04623 0.01607 0.05992 0.92449 D39 -1.56834 0.00907 -0.03686 0.05230 0.01558 -1.55276 D40 2.89950 0.00523 0.04079 0.03534 0.07319 2.97269 D41 0.66832 -0.00700 -0.04278 -0.02750 -0.06506 0.60326 D42 -1.14703 -0.01084 0.03487 -0.04446 -0.00744 -1.15447 D43 -0.25808 0.00258 0.01401 -0.02012 -0.00577 -0.26385 D44 -2.37050 0.00161 0.01112 -0.01852 -0.00760 -2.37811 D45 1.88713 0.00342 0.01213 -0.00739 0.00462 1.89175 D46 -0.43568 0.00657 -0.03908 0.01367 -0.01956 -0.45523 D47 -2.36053 -0.00658 0.02947 -0.06002 -0.03426 -2.39479 Item Value Threshold Converged? Maximum Force 0.086684 0.000450 NO RMS Force 0.013270 0.000300 NO Maximum Displacement 0.281651 0.001800 NO RMS Displacement 0.052528 0.001200 NO Predicted change in Energy=-1.800681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.115057 -0.637885 -0.024579 2 6 0 -4.712477 -0.686436 -0.027844 3 6 0 -3.984697 0.507689 -0.057022 4 6 0 -4.628517 1.751961 -0.056427 5 6 0 -6.030813 1.779473 -0.023410 6 6 0 -6.769304 0.591005 -0.017603 7 1 0 -2.159792 -0.630350 -0.104866 8 1 0 -6.677758 -1.571858 -0.019062 9 1 0 -4.224285 -1.654853 -0.012078 10 6 0 -2.430838 0.402178 0.113806 11 6 0 -3.897831 3.074740 0.024004 12 1 0 -6.564934 2.729543 -0.002058 13 1 0 -7.859117 0.644035 -0.002867 14 1 0 -4.479310 3.859400 -0.533748 15 16 0 -1.747987 1.514851 -0.950900 16 8 0 -0.437166 1.926398 -0.435906 17 8 0 -2.622550 3.170755 -0.535912 18 1 0 -3.826614 3.369073 1.101352 19 1 0 -2.331415 0.390870 1.194588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403424 0.000000 3 C 2.419055 1.398732 0.000000 4 C 2.814636 2.440009 1.400970 0.000000 5 C 2.418826 2.796201 2.409389 1.402954 0.000000 6 C 1.392213 2.421260 2.786133 2.435631 1.399236 7 H 3.956087 2.554463 2.151209 3.431086 4.560558 8 H 1.090398 2.155545 3.402724 3.904939 3.413206 9 H 2.146952 1.084625 2.176238 3.430999 3.880499 10 C 3.830712 2.532000 1.566778 2.584702 3.856889 11 C 4.324585 3.848738 2.569798 1.513313 2.495912 12 H 3.397420 3.886023 3.405478 2.169870 1.090125 13 H 2.164610 3.416449 3.877197 3.415720 2.152287 14 H 4.812535 4.579840 3.421385 2.165964 2.644560 15 S 4.956172 3.806034 2.610797 3.025517 4.390086 16 O 6.243652 5.027097 3.839435 4.212108 5.610760 17 O 5.192765 4.416316 3.029307 2.503355 3.716797 18 H 4.749780 4.301976 3.091010 2.144424 2.941158 19 H 4.106173 2.885201 2.076901 2.948608 4.134887 6 7 8 9 10 6 C 0.000000 7 H 4.769374 0.000000 8 H 2.164799 4.615822 0.000000 9 H 3.394265 2.306588 2.454886 0.000000 10 C 4.344562 1.089678 4.685168 2.731974 0.000000 11 C 3.796845 4.094518 5.414861 4.740984 3.050036 12 H 2.148337 5.541184 4.302913 4.970077 4.745609 13 H 1.091202 5.840956 2.511185 4.300811 5.434917 14 H 4.024039 5.071682 5.881890 5.544742 4.070374 15 S 5.190199 2.342486 5.890563 4.130431 1.684614 16 O 6.484923 3.100642 7.166347 5.229461 2.569076 17 O 4.911143 3.853354 6.261327 5.111404 2.850246 18 H 4.198709 4.497626 5.813532 5.161173 3.424311 19 H 4.604816 1.661603 4.920970 3.037102 1.085404 11 12 13 14 15 11 C 0.000000 12 H 2.689476 0.000000 13 H 4.647671 2.454436 0.000000 14 H 1.124676 2.430864 4.695051 0.000000 15 S 2.829403 5.057545 6.245238 3.623680 0.000000 16 O 3.675107 6.195386 7.544358 4.481629 1.467257 17 O 1.396089 4.002757 5.838672 1.980353 1.918096 18 H 1.119099 3.020747 4.990613 1.827562 3.459851 19 H 3.320706 4.982373 5.661580 4.430723 2.491353 16 17 18 19 16 O 0.000000 17 O 2.516809 0.000000 18 H 3.991595 2.041992 0.000000 19 H 2.933348 3.287423 3.333768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958675 -1.000526 -0.121506 2 6 0 -1.659983 -1.509181 0.034280 3 6 0 -0.582322 -0.622331 0.126978 4 6 0 -0.776946 0.764658 0.093809 5 6 0 -2.085812 1.253584 -0.033079 6 6 0 -3.168878 0.375431 -0.150027 7 1 0 0.759510 -2.299110 0.251871 8 1 0 -3.793388 -1.696450 -0.210444 9 1 0 -1.522515 -2.584299 0.074732 10 6 0 0.818751 -1.233361 0.471113 11 6 0 0.332692 1.772819 0.299803 12 1 0 -2.276749 2.326816 -0.042524 13 1 0 -4.174389 0.785199 -0.258469 14 1 0 0.111769 2.701182 -0.295372 15 16 0 1.950445 -0.416362 -0.472129 16 8 0 3.252788 -0.456527 0.202507 17 8 0 1.625648 1.438446 -0.107046 18 1 0 0.368256 2.035263 1.387112 19 1 0 0.779939 -1.268713 1.555247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2892620 0.6998211 0.5561147 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 339.0373313617 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003277 -0.000076 0.002194 Ang= 0.45 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) = -0.439319814607E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9987 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 0.005313235 -0.004836853 -0.000333926 2 6 -0.008747460 0.002358828 -0.003810062 3 6 0.028543127 -0.003666589 0.008307519 4 6 0.002001901 0.002569217 0.001495317 5 6 -0.001687568 -0.001570983 -0.002522826 6 6 -0.002085319 0.004610806 -0.000110241 7 1 0.009954199 -0.011223792 -0.005731310 8 1 -0.000680169 0.001089903 0.000206963 9 1 0.002432867 -0.000376915 0.000120323 10 6 -0.078551969 -0.026932507 0.013526718 11 6 -0.009016097 0.002376213 0.000884321 12 1 0.001057930 0.000742529 -0.000219741 13 1 0.000683215 -0.001279958 0.000111865 14 1 0.001536593 -0.001371708 0.003978085 15 16 0.014764373 0.082410856 -0.008467671 16 8 -0.000416754 -0.004954191 -0.006579855 17 8 0.020110622 -0.050683371 -0.012282061 18 1 0.001133508 -0.000030429 -0.002839489 19 1 0.013653769 0.010768944 0.014266070 ------------------------------------------------------------------- Cartesian Forces: Max 0.082410856 RMS 0.018420192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048962736 RMS 0.008261388 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.37D-02 DEPred=-1.80D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.0363D+00 1.2317D+00 Trust test= 1.32D+00 RLast= 4.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01793 0.01824 0.01901 0.02006 0.02014 Eigenvalues --- 0.02115 0.02147 0.02200 0.02282 0.02580 Eigenvalues --- 0.04984 0.05814 0.07749 0.08223 0.09195 Eigenvalues --- 0.10887 0.11595 0.12808 0.13044 0.13404 Eigenvalues --- 0.15982 0.16000 0.16003 0.16010 0.18190 Eigenvalues --- 0.21213 0.21997 0.22287 0.22414 0.23901 Eigenvalues --- 0.24034 0.27396 0.33618 0.33668 0.33684 Eigenvalues --- 0.33687 0.34861 0.37232 0.37315 0.37412 Eigenvalues --- 0.39773 0.39974 0.42003 0.42542 0.48433 Eigenvalues --- 0.48779 0.49509 0.55327 0.60522 1.20664 Eigenvalues --- 1.68126 RFO step: Lambda=-1.69165236D-02 EMin= 1.79324362D-02 Quartic linear search produced a step of 0.94244. Iteration 1 RMS(Cart)= 0.07516675 RMS(Int)= 0.01216272 Iteration 2 RMS(Cart)= 0.01255792 RMS(Int)= 0.00462425 Iteration 3 RMS(Cart)= 0.00045492 RMS(Int)= 0.00460591 Iteration 4 RMS(Cart)= 0.00000703 RMS(Int)= 0.00460590 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00460590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65209 -0.00313 -0.01090 -0.01004 -0.02075 2.63134 R2 2.63090 0.00321 0.01342 0.00065 0.01417 2.64507 R3 2.06055 -0.00058 -0.00303 -0.00036 -0.00338 2.05717 R4 2.64322 0.00070 0.02327 -0.00591 0.01746 2.66068 R5 2.04964 0.00143 0.00039 0.00636 0.00675 2.05639 R6 2.64745 -0.00079 0.03245 -0.01043 0.02005 2.66750 R7 2.96078 -0.02502 -0.05988 -0.15676 -0.21721 2.74357 R8 2.65120 0.00042 0.01262 -0.00645 0.00598 2.65718 R9 2.85975 -0.00405 0.04394 -0.04615 -0.00358 2.85617 R10 2.64417 -0.00051 -0.00356 -0.00696 -0.01061 2.63356 R11 2.06004 0.00012 -0.00165 0.00109 -0.00056 2.05948 R12 2.06207 -0.00074 -0.00240 -0.00163 -0.00404 2.05803 R13 2.05919 0.01426 0.08098 -0.03248 0.04850 2.10769 R14 3.18346 0.04757 0.10434 0.01894 0.12366 3.30712 R15 2.05112 0.01534 0.05455 -0.02485 0.02970 2.08082 R16 2.12533 -0.00372 0.01373 -0.01940 -0.00568 2.11965 R17 2.63823 0.00525 0.04118 -0.05355 -0.01162 2.62660 R18 2.11479 -0.00267 0.01812 -0.01762 0.00050 2.11530 R19 2.77271 -0.00407 -0.01942 -0.02394 -0.04336 2.72936 R20 3.62468 -0.04896 0.02240 -0.06396 -0.03954 3.58513 A1 2.09462 -0.00044 0.00047 -0.00135 -0.00100 2.09362 A2 2.07844 0.00140 0.00505 0.00775 0.01286 2.09130 A3 2.11008 -0.00096 -0.00552 -0.00637 -0.01183 2.09826 A4 2.08348 0.00161 0.02297 0.00213 0.02497 2.10845 A5 2.07223 0.00125 -0.00051 0.01169 0.01125 2.08348 A6 2.12746 -0.00286 -0.02246 -0.01382 -0.03622 2.09125 A7 2.11661 -0.00133 -0.03478 -0.00191 -0.03650 2.08010 A8 2.04458 0.00342 0.04097 0.00905 0.05101 2.09560 A9 2.11242 -0.00192 -0.00576 0.00064 -0.00797 2.10445 A10 2.06777 0.00101 0.01157 0.00414 0.01676 2.08452 A11 2.15851 -0.00253 -0.02093 -0.00677 -0.03066 2.12785 A12 2.05355 0.00157 0.00887 0.00408 0.01482 2.06837 A13 2.10712 -0.00027 0.00342 -0.00246 0.00025 2.10737 A14 2.10283 -0.00119 -0.00841 -0.00621 -0.01427 2.08856 A15 2.07324 0.00146 0.00499 0.00867 0.01401 2.08725 A16 2.09634 -0.00057 -0.00360 -0.00016 -0.00419 2.09215 A17 2.10866 -0.00100 -0.00393 -0.00705 -0.01077 2.09788 A18 2.07818 0.00157 0.00754 0.00723 0.01498 2.09315 A19 1.86358 0.00175 0.01971 0.02963 0.04763 1.91121 A20 1.86358 0.00502 0.01521 0.03325 0.05064 1.91422 A21 1.77227 0.00836 0.09993 0.07483 0.18335 1.95562 A22 1.98034 -0.00353 -0.03904 -0.04650 -0.09204 1.88831 A23 1.73875 0.00522 0.08059 0.05339 0.10138 1.84013 A24 2.21315 -0.01405 -0.13831 -0.11582 -0.26150 1.95164 A25 1.91117 0.00211 -0.01085 0.02324 0.01233 1.92350 A26 2.07129 -0.00164 -0.00119 -0.02034 -0.02179 2.04949 A27 1.88787 0.00058 0.00531 0.00687 0.01244 1.90031 A28 1.79815 -0.00029 0.02117 0.00226 0.02494 1.82309 A29 1.90374 -0.00124 -0.02041 -0.01055 -0.03105 1.87269 A30 1.88586 0.00037 0.00397 -0.00210 0.00071 1.88657 A31 1.90239 0.00610 0.03811 -0.00104 0.03774 1.94013 A32 1.82208 -0.00982 -0.05113 -0.05010 -0.10134 1.72074 A33 1.66017 0.00671 -0.04323 0.04360 0.00110 1.66127 A34 2.03074 0.01249 0.00437 0.03553 0.04232 2.07306 D1 -0.02707 0.00028 0.00070 0.01240 0.01361 -0.01346 D2 3.11930 -0.00006 0.00163 0.01123 0.01360 3.13290 D3 3.12346 0.00037 0.00050 0.00843 0.00905 3.13251 D4 -0.01336 0.00004 0.00144 0.00726 0.00903 -0.00432 D5 0.00791 0.00021 0.00176 0.00034 0.00203 0.00994 D6 -3.12865 0.00000 -0.00020 -0.00384 -0.00420 -3.13285 D7 3.14040 0.00012 0.00202 0.00445 0.00674 -3.13604 D8 0.00384 -0.00009 0.00006 0.00028 0.00051 0.00435 D9 0.02224 -0.00082 -0.00372 -0.01661 -0.02011 0.00213 D10 3.01702 0.00030 -0.00057 0.04279 0.04353 3.06054 D11 -3.12428 -0.00046 -0.00463 -0.01532 -0.01996 3.13894 D12 -0.12951 0.00066 -0.00148 0.04408 0.04368 -0.08583 D13 0.00188 0.00086 0.00357 0.00784 0.01065 0.01253 D14 3.05330 0.00153 -0.00272 0.02752 0.02454 3.07785 D15 -2.98720 -0.00075 -0.00344 -0.05454 -0.05825 -3.04545 D16 0.06422 -0.00008 -0.00972 -0.03487 -0.04436 0.01986 D17 0.32631 0.00218 -0.01999 -0.03511 -0.05074 0.27557 D18 2.45011 0.00169 -0.04709 -0.05582 -0.10490 2.34521 D19 -1.48661 -0.00699 -0.14187 -0.12836 -0.27317 -1.75978 D20 -2.96173 0.00335 -0.01961 0.02391 0.01135 -2.95037 D21 -0.83793 0.00285 -0.04671 0.00320 -0.04281 -0.88073 D22 1.50853 -0.00582 -0.14149 -0.06934 -0.21107 1.29746 D23 -0.02145 -0.00032 -0.00041 0.00524 0.00532 -0.01613 D24 3.12043 -0.00001 -0.00075 0.00605 0.00557 3.12600 D25 -3.07833 -0.00074 0.00696 -0.01267 -0.00571 -3.08405 D26 0.06355 -0.00043 0.00662 -0.01186 -0.00546 0.05808 D27 2.59933 0.00175 0.05749 0.03304 0.08936 2.68869 D28 0.54348 0.00157 0.03882 0.02534 0.06151 0.60499 D29 -1.61113 0.00180 0.02969 0.03756 0.06624 -1.54489 D30 -0.63175 0.00240 0.05138 0.05257 0.10325 -0.52850 D31 -2.68760 0.00221 0.03271 0.04487 0.07540 -2.61220 D32 1.44098 0.00244 0.02358 0.05709 0.08013 1.52111 D33 0.01671 -0.00021 -0.00218 -0.00935 -0.01183 0.00489 D34 -3.12982 -0.00001 -0.00030 -0.00529 -0.00569 -3.13551 D35 -3.12516 -0.00051 -0.00185 -0.01015 -0.01208 -3.13724 D36 0.01149 -0.00031 0.00003 -0.00609 -0.00594 0.00555 D37 2.68222 0.00486 0.00217 0.03391 0.03298 2.71520 D38 0.92449 -0.00064 0.05647 0.00597 0.06280 0.98729 D39 -1.55276 0.00826 0.01468 0.06548 0.06853 -1.48423 D40 2.97269 0.00275 0.06898 0.03755 0.09835 3.07104 D41 0.60326 -0.00181 -0.06132 -0.02139 -0.06855 0.53471 D42 -1.15447 -0.00731 -0.00701 -0.04933 -0.03874 -1.19321 D43 -0.26385 0.00226 -0.00544 0.00486 -0.00105 -0.26490 D44 -2.37811 0.00076 -0.00717 -0.01462 -0.02291 -2.40101 D45 1.89175 0.00214 0.00436 -0.00291 0.00020 1.89195 D46 -0.45523 0.00463 -0.01843 0.00684 -0.00620 -0.46143 D47 -2.39479 -0.00195 -0.03229 0.00420 -0.02756 -2.42235 Item Value Threshold Converged? Maximum Force 0.048963 0.000450 NO RMS Force 0.008261 0.000300 NO Maximum Displacement 0.484808 0.001800 NO RMS Displacement 0.078903 0.001200 NO Predicted change in Energy=-1.511832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.123036 -0.646681 -0.048467 2 6 0 -4.732045 -0.694662 -0.006722 3 6 0 -3.969821 0.489065 0.007053 4 6 0 -4.632867 1.734951 -0.019420 5 6 0 -6.038359 1.769356 -0.043587 6 6 0 -6.779671 0.589385 -0.060969 7 1 0 -2.179353 -0.617439 -0.047685 8 1 0 -6.696336 -1.571906 -0.067151 9 1 0 -4.231561 -1.660776 0.010916 10 6 0 -2.526757 0.423390 0.152250 11 6 0 -3.880768 3.042551 0.075044 12 1 0 -6.554406 2.729248 -0.049301 13 1 0 -7.867648 0.631519 -0.085360 14 1 0 -4.466350 3.862795 -0.417342 15 16 0 -1.768286 1.485923 -1.013263 16 8 0 -0.455973 1.894597 -0.569577 17 8 0 -2.627134 3.104659 -0.522009 18 1 0 -3.765888 3.317191 1.154097 19 1 0 -2.204202 0.647419 1.180959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392444 0.000000 3 C 2.435022 1.407972 0.000000 4 C 2.809558 2.431669 1.411581 0.000000 5 C 2.417525 2.789121 2.433220 1.406121 0.000000 6 C 1.399709 2.417539 2.812463 2.433684 1.393620 7 H 3.943791 2.554188 2.105499 3.399157 4.537481 8 H 1.088607 2.152127 3.418625 3.898139 3.405513 9 H 2.146996 1.088197 2.165720 3.419493 3.877279 10 C 3.757468 2.477622 1.451837 2.487039 3.765810 11 C 4.318964 3.833812 2.555943 1.511421 2.508047 12 H 3.403377 3.878913 3.420771 2.163754 1.089830 13 H 2.163060 3.405429 3.901524 3.418438 2.154696 14 H 4.818304 4.583625 3.436380 2.171127 2.644503 15 S 4.943953 3.814700 2.623266 3.042296 4.387953 16 O 6.232596 5.030493 3.828205 4.215994 5.608510 17 O 5.149575 4.373901 2.987314 2.480254 3.694371 18 H 4.765982 4.286714 3.058691 2.152272 2.999061 19 H 4.306209 3.098670 2.126156 2.919255 4.178398 6 7 8 9 10 6 C 0.000000 7 H 4.756000 0.000000 8 H 2.162906 4.616766 0.000000 9 H 3.400185 2.302942 2.467612 0.000000 10 C 4.261491 1.115343 4.627606 2.696309 0.000000 11 C 3.800021 4.037996 5.407482 4.716827 2.949460 12 H 2.151719 5.508303 4.303532 4.967046 4.645380 13 H 1.089065 5.823918 2.495473 4.299420 5.350224 14 H 4.024136 5.043759 5.884850 5.545121 3.989481 15 S 5.179249 2.350628 5.876319 4.125334 1.750050 16 O 6.476992 3.090751 7.156201 5.218498 2.640763 17 O 4.876753 3.778824 6.215751 5.056439 2.766569 18 H 4.242664 4.409386 5.829429 5.128730 3.303517 19 H 4.741379 1.763533 5.163570 3.287392 1.101123 11 12 13 14 15 11 C 0.000000 12 H 2.694802 0.000000 13 H 4.661975 2.475151 0.000000 14 H 1.121672 2.404238 4.703210 0.000000 15 S 2.840790 5.038057 6.228420 3.644748 0.000000 16 O 3.669136 6.177233 7.534106 4.469911 1.444313 17 O 1.389938 3.973392 5.811202 1.992094 1.897171 18 H 1.119366 3.093489 5.057027 1.804924 3.470073 19 H 3.125793 4.977130 5.803312 4.243880 2.389084 16 17 18 19 16 O 0.000000 17 O 2.486052 0.000000 18 H 3.993791 2.037465 0.000000 19 H 2.770584 3.019437 3.093099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.946535 -1.006229 -0.142049 2 6 0 -1.664066 -1.502507 0.076767 3 6 0 -0.566799 -0.630615 0.211654 4 6 0 -0.779705 0.762131 0.125097 5 6 0 -2.082421 1.250690 -0.078417 6 6 0 -3.158411 0.375473 -0.214126 7 1 0 0.758211 -2.259709 0.365028 8 1 0 -3.782116 -1.695200 -0.252448 9 1 0 -1.511411 -2.578129 0.139268 10 6 0 0.745503 -1.158150 0.539373 11 6 0 0.338039 1.756296 0.341150 12 1 0 -2.253204 2.325760 -0.131215 13 1 0 -4.161064 0.768187 -0.376992 14 1 0 0.118846 2.710680 -0.205891 15 16 0 1.950438 -0.426862 -0.497943 16 8 0 3.256308 -0.456539 0.118386 17 8 0 1.609156 1.393973 -0.088862 18 1 0 0.397179 2.003563 1.431261 19 1 0 0.989216 -1.027361 1.605192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3189385 0.7005749 0.5617557 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 339.9973808940 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005154 -0.000411 0.000372 Ang= 0.59 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) = -0.580575038575E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9983 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 -0.001397805 0.000406921 -0.000283801 2 6 0.001172856 -0.000445962 -0.002860766 3 6 -0.033476322 0.007592476 0.004209064 4 6 -0.000262330 -0.001746330 0.001789223 5 6 0.003126821 0.001055281 -0.001722352 6 6 -0.000589704 -0.000626107 -0.000458538 7 1 0.004605707 -0.001855081 0.003643786 8 1 -0.000551075 -0.000001373 0.000230981 9 1 0.000442461 -0.000405925 0.000506447 10 6 0.015721548 -0.021023845 0.005544218 11 6 -0.014168408 -0.000182422 0.005720400 12 1 -0.000004313 0.000234652 -0.000091850 13 1 0.000036842 -0.000323912 0.000167101 14 1 0.002502735 -0.001465624 0.001047028 15 16 -0.018933882 0.063145321 -0.005043648 16 8 0.014115716 -0.003622425 0.001172488 17 8 0.025238367 -0.040064550 -0.019739188 18 1 0.001430371 -0.001273893 -0.002192838 19 1 0.000990414 0.000602798 0.008362245 ------------------------------------------------------------------- Cartesian Forces: Max 0.063145321 RMS 0.012928731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042850397 RMS 0.006583040 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.41D-02 DEPred=-1.51D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 4.0363D+00 1.9745D+00 Trust test= 9.34D-01 RLast= 6.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01730 0.01820 0.01915 0.02008 0.02017 Eigenvalues --- 0.02122 0.02152 0.02201 0.02283 0.02600 Eigenvalues --- 0.05363 0.05938 0.07781 0.08064 0.09008 Eigenvalues --- 0.10990 0.11500 0.12747 0.13042 0.13609 Eigenvalues --- 0.15951 0.16000 0.16003 0.16009 0.17397 Eigenvalues --- 0.20405 0.21999 0.22192 0.22499 0.23870 Eigenvalues --- 0.24414 0.30392 0.33631 0.33666 0.33684 Eigenvalues --- 0.33714 0.35958 0.37236 0.37320 0.37691 Eigenvalues --- 0.39896 0.40036 0.41991 0.42382 0.48433 Eigenvalues --- 0.48828 0.49420 0.55891 0.60355 1.20376 Eigenvalues --- 1.54600 RFO step: Lambda=-6.95596249D-03 EMin= 1.73049907D-02 Quartic linear search produced a step of -0.06613. Iteration 1 RMS(Cart)= 0.02719789 RMS(Int)= 0.00047582 Iteration 2 RMS(Cart)= 0.00047680 RMS(Int)= 0.00024665 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63134 0.00187 0.00137 0.00022 0.00154 2.63288 R2 2.64507 -0.00011 -0.00094 0.00461 0.00355 2.64862 R3 2.05717 0.00029 0.00022 -0.00051 -0.00029 2.05688 R4 2.66068 0.00060 -0.00115 0.00636 0.00528 2.66596 R5 2.05639 0.00057 -0.00045 0.00301 0.00256 2.05896 R6 2.66750 -0.00603 -0.00133 -0.00264 -0.00368 2.66383 R7 2.74357 0.03087 0.01436 0.05391 0.06832 2.81189 R8 2.65718 -0.00243 -0.00040 -0.00249 -0.00284 2.65435 R9 2.85617 -0.00335 0.00024 0.00056 0.00092 2.85709 R10 2.63356 0.00109 0.00070 0.00092 0.00155 2.63511 R11 2.05948 0.00021 0.00004 0.00019 0.00023 2.05971 R12 2.05803 -0.00005 0.00027 -0.00162 -0.00135 2.05668 R13 2.10769 0.00251 -0.00321 0.03248 0.02927 2.13696 R14 3.30712 0.02724 -0.00818 0.00843 0.00020 3.30732 R15 2.08082 0.00823 -0.00196 0.04597 0.04400 2.12482 R16 2.11965 -0.00284 0.00038 -0.00786 -0.00748 2.11217 R17 2.62660 0.01308 0.00077 0.03103 0.03174 2.65835 R18 2.11530 -0.00228 -0.00003 -0.00543 -0.00546 2.10983 R19 2.72936 0.01216 0.00287 0.00996 0.01283 2.74219 R20 3.58513 -0.04285 0.00262 -0.04603 -0.04358 3.54155 A1 2.09362 -0.00058 0.00007 -0.00029 -0.00025 2.09337 A2 2.09130 0.00076 -0.00085 0.00584 0.00500 2.09629 A3 2.09826 -0.00019 0.00078 -0.00553 -0.00474 2.09352 A4 2.10845 -0.00120 -0.00165 0.00204 0.00055 2.10900 A5 2.08348 0.00083 -0.00074 0.00544 0.00460 2.08808 A6 2.09125 0.00038 0.00240 -0.00745 -0.00515 2.08610 A7 2.08010 0.00091 0.00241 -0.00598 -0.00385 2.07626 A8 2.09560 0.00227 -0.00337 0.01177 0.00760 2.10319 A9 2.10445 -0.00306 0.00053 -0.00127 -0.00100 2.10345 A10 2.08452 0.00169 -0.00111 0.00700 0.00585 2.09038 A11 2.12785 -0.00299 0.00203 -0.01021 -0.00804 2.11981 A12 2.06837 0.00141 -0.00098 0.00528 0.00378 2.07215 A13 2.10737 -0.00042 -0.00002 -0.00137 -0.00126 2.10610 A14 2.08856 0.00010 0.00094 -0.00327 -0.00239 2.08617 A15 2.08725 0.00032 -0.00093 0.00464 0.00365 2.09091 A16 2.09215 -0.00041 0.00028 -0.00124 -0.00101 2.09114 A17 2.09788 -0.00013 0.00071 -0.00454 -0.00381 2.09408 A18 2.09315 0.00054 -0.00099 0.00578 0.00482 2.09797 A19 1.91121 0.00318 -0.00315 0.02417 0.02107 1.93229 A20 1.91422 -0.00349 -0.00335 0.01518 0.01166 1.92588 A21 1.95562 0.00007 -0.01213 0.01853 0.00626 1.96188 A22 1.88831 0.00272 0.00609 -0.01130 -0.00519 1.88311 A23 1.84013 -0.00247 -0.00670 -0.00675 -0.01183 1.82831 A24 1.95164 0.00030 0.01729 -0.04044 -0.02290 1.92874 A25 1.92350 0.00006 -0.00082 0.01177 0.01084 1.93434 A26 2.04949 0.00211 0.00144 -0.00553 -0.00390 2.04559 A27 1.90031 0.00044 -0.00082 0.00861 0.00771 1.90802 A28 1.82309 -0.00220 -0.00165 -0.00611 -0.00785 1.81524 A29 1.87269 0.00051 0.00205 0.00146 0.00341 1.87610 A30 1.88657 -0.00110 -0.00005 -0.01044 -0.01051 1.87606 A31 1.94013 -0.00197 -0.00250 0.01088 0.00812 1.94825 A32 1.72074 -0.00129 0.00670 -0.00685 -0.00043 1.72031 A33 1.66127 0.00637 -0.00007 0.04986 0.04961 1.71089 A34 2.07306 0.00993 -0.00280 0.02427 0.02136 2.09441 D1 -0.01346 0.00050 -0.00090 0.01542 0.01453 0.00107 D2 3.13290 -0.00017 -0.00090 0.00714 0.00623 3.13913 D3 3.13251 0.00056 -0.00060 0.01197 0.01137 -3.13931 D4 -0.00432 -0.00010 -0.00060 0.00370 0.00308 -0.00125 D5 0.00994 0.00023 -0.00013 -0.00241 -0.00256 0.00738 D6 -3.13285 -0.00008 0.00028 -0.00446 -0.00420 -3.13705 D7 -3.13604 0.00016 -0.00045 0.00107 0.00061 -3.13543 D8 0.00435 -0.00014 -0.00003 -0.00098 -0.00103 0.00332 D9 0.00213 -0.00110 0.00133 -0.01688 -0.01554 -0.01341 D10 3.06054 0.00037 -0.00288 0.04492 0.04205 3.10260 D11 3.13894 -0.00043 0.00132 -0.00853 -0.00723 3.13171 D12 -0.08583 0.00104 -0.00289 0.05327 0.05036 -0.03547 D13 0.01253 0.00100 -0.00070 0.00555 0.00480 0.01733 D14 3.07785 0.00270 -0.00162 0.03798 0.03623 3.11408 D15 -3.04545 -0.00074 0.00385 -0.05721 -0.05322 -3.09867 D16 0.01986 0.00096 0.00293 -0.02477 -0.02178 -0.00192 D17 0.27557 -0.00048 0.00336 -0.04991 -0.04698 0.22859 D18 2.34521 0.00266 0.00694 -0.04009 -0.03310 2.31211 D19 -1.75978 0.00052 0.01807 -0.06793 -0.04965 -1.80943 D20 -2.95037 0.00121 -0.00075 0.01254 0.01138 -2.93899 D21 -0.88073 0.00435 0.00283 0.02236 0.02526 -0.85547 D22 1.29746 0.00221 0.01396 -0.00547 0.00871 1.30617 D23 -0.01613 -0.00030 -0.00035 0.00725 0.00696 -0.00917 D24 3.12600 0.00016 -0.00037 0.00874 0.00843 3.13443 D25 -3.08405 -0.00175 0.00038 -0.02340 -0.02310 -3.10714 D26 0.05808 -0.00129 0.00036 -0.02190 -0.02163 0.03645 D27 2.68869 -0.00074 -0.00591 0.01132 0.00545 2.69413 D28 0.60499 0.00063 -0.00407 0.01397 0.01004 0.61503 D29 -1.54489 0.00018 -0.00438 0.02497 0.02067 -1.52421 D30 -0.52850 0.00096 -0.00683 0.04355 0.03666 -0.49184 D31 -2.61220 0.00233 -0.00499 0.04620 0.04125 -2.57095 D32 1.52111 0.00188 -0.00530 0.05719 0.05188 1.57299 D33 0.00489 -0.00034 0.00078 -0.00896 -0.00820 -0.00331 D34 -3.13551 -0.00003 0.00038 -0.00691 -0.00655 3.14113 D35 -3.13724 -0.00080 0.00080 -0.01046 -0.00968 3.13627 D36 0.00555 -0.00049 0.00039 -0.00841 -0.00803 -0.00248 D37 2.71520 0.00297 -0.00218 0.03297 0.03092 2.74611 D38 0.98729 -0.00303 -0.00415 -0.02103 -0.02520 0.96208 D39 -1.48423 0.00642 -0.00453 0.06426 0.06025 -1.42398 D40 3.07104 0.00042 -0.00650 0.01026 0.00413 3.07517 D41 0.53471 0.00524 0.00453 0.02674 0.03074 0.56544 D42 -1.19321 -0.00077 0.00256 -0.02726 -0.02539 -1.21859 D43 -0.26490 -0.00170 0.00007 -0.01838 -0.01839 -0.28329 D44 -2.40101 -0.00142 0.00151 -0.02534 -0.02383 -2.42485 D45 1.89195 -0.00049 -0.00001 -0.01964 -0.01964 1.87231 D46 -0.46143 -0.00048 0.00041 0.01655 0.01692 -0.44451 D47 -2.42235 0.00046 0.00182 -0.00350 -0.00190 -2.42425 Item Value Threshold Converged? Maximum Force 0.042850 0.000450 NO RMS Force 0.006583 0.000300 NO Maximum Displacement 0.116212 0.001800 NO RMS Displacement 0.027114 0.001200 NO Predicted change in Energy=-3.704143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.140496 -0.648402 -0.056342 2 6 0 -4.749268 -0.695713 0.002136 3 6 0 -3.986521 0.490316 0.044743 4 6 0 -4.652938 1.732012 0.010784 5 6 0 -6.056024 1.769240 -0.043251 6 6 0 -6.798213 0.589144 -0.074711 7 1 0 -2.129231 -0.616949 -0.042120 8 1 0 -6.717407 -1.570893 -0.086637 9 1 0 -4.243165 -1.660451 0.018513 10 6 0 -2.503949 0.431246 0.157013 11 6 0 -3.893875 3.037230 0.088892 12 1 0 -6.567530 2.731519 -0.062577 13 1 0 -7.885123 0.626839 -0.116108 14 1 0 -4.470419 3.862020 -0.397521 15 16 0 -1.761997 1.499175 -1.014348 16 8 0 -0.418925 1.878491 -0.616886 17 8 0 -2.634719 3.087305 -0.536348 18 1 0 -3.747955 3.316175 1.160066 19 1 0 -2.142706 0.672282 1.194172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.438545 1.410767 0.000000 4 C 2.807793 2.429651 1.409636 0.000000 5 C 2.419153 2.790281 2.434385 1.404619 0.000000 6 C 1.401588 2.419699 2.815964 2.432214 1.394440 7 H 4.011413 2.621594 2.164049 3.448117 4.594954 8 H 1.088455 2.155781 3.423971 3.896242 3.405261 9 H 2.151676 1.089554 2.166184 3.417130 3.879827 10 C 3.799425 2.517038 1.487990 2.516253 3.800996 11 C 4.318828 3.830677 2.548980 1.511909 2.510009 12 H 3.406797 3.880231 3.419959 2.161033 1.089951 13 H 2.161836 3.405395 3.904307 3.418264 2.157775 14 H 4.821769 4.583711 3.434842 2.176456 2.649410 15 S 4.970021 3.843769 2.662325 3.076141 4.410740 16 O 6.279790 5.075587 3.884910 4.282790 5.667263 17 O 5.145521 4.367209 2.984860 2.491863 3.699428 18 H 4.787668 4.294028 3.047350 2.156251 3.027897 19 H 4.392074 3.175929 2.180356 2.970640 4.248363 6 7 8 9 10 6 C 0.000000 7 H 4.822356 0.000000 8 H 2.161581 4.686507 0.000000 9 H 3.405531 2.358239 2.478094 0.000000 10 C 4.303410 1.130832 4.671312 2.723831 0.000000 11 C 3.801982 4.060068 5.407211 4.711174 2.954265 12 H 2.154793 5.559781 4.305089 4.969774 4.674631 13 H 1.088351 5.889208 2.488866 4.302752 5.391650 14 H 4.029212 5.066422 5.887456 5.542780 3.993084 15 S 5.203321 2.357555 5.902715 4.148039 1.750157 16 O 6.530826 3.079403 7.200714 5.249063 2.653443 17 O 4.877356 3.771111 6.210426 5.043428 2.748181 18 H 4.273810 4.419840 5.852807 5.129833 3.297952 19 H 4.826047 1.786257 5.253588 3.351977 1.124408 11 12 13 14 15 11 C 0.000000 12 H 2.695336 0.000000 13 H 4.667126 2.483666 0.000000 14 H 1.117712 2.405846 4.712302 0.000000 15 S 2.850904 5.051504 6.249838 3.646788 0.000000 16 O 3.730426 6.232196 7.586931 4.516316 1.451103 17 O 1.406736 3.977191 5.813539 1.997311 1.874109 18 H 1.116475 3.128368 5.096794 1.801660 3.460289 19 H 3.143440 5.039737 5.890183 4.257484 2.388776 16 17 18 19 16 O 0.000000 17 O 2.525364 0.000000 18 H 4.038185 2.041935 0.000000 19 H 2.776021 3.011497 3.093245 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953430 -1.021842 -0.157437 2 6 0 -1.669839 -1.509013 0.079694 3 6 0 -0.581095 -0.627452 0.246278 4 6 0 -0.806553 0.760912 0.153068 5 6 0 -2.105069 1.242402 -0.081411 6 6 0 -3.174064 0.360144 -0.234155 7 1 0 0.821013 -2.270666 0.376840 8 1 0 -3.785268 -1.712672 -0.282069 9 1 0 -1.504330 -2.584194 0.140681 10 6 0 0.777542 -1.153756 0.548312 11 6 0 0.312128 1.757335 0.356939 12 1 0 -2.276054 2.316915 -0.146076 13 1 0 -4.177204 0.741535 -0.415148 14 1 0 0.096778 2.712469 -0.182156 15 16 0 1.966432 -0.403029 -0.493801 16 8 0 3.296888 -0.463448 0.082337 17 8 0 1.591366 1.390162 -0.098736 18 1 0 0.399246 1.997683 1.443751 19 1 0 1.059154 -1.018699 1.628473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3183330 0.6904029 0.5559506 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 339.0061438273 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000935 -0.000304 -0.003016 Ang= -0.36 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) = -0.624856805048E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 -0.000421577 0.002105037 -0.000149349 2 6 0.005335114 0.001739024 -0.000453995 3 6 -0.006362861 0.002240504 0.002307972 4 6 0.005251453 -0.000289075 0.000163651 5 6 0.001343421 0.000024468 -0.000783699 6 6 0.001031195 -0.001036822 -0.000155339 7 1 -0.002322017 0.006539793 0.004677247 8 1 -0.000045412 -0.000242628 0.000088267 9 1 -0.000233215 0.000240275 0.000300634 10 6 -0.002093956 -0.022509562 0.014566007 11 6 -0.004163821 -0.002381162 0.003061947 12 1 -0.000315021 -0.000028179 -0.000016804 13 1 -0.000136976 0.000119393 0.000052157 14 1 0.002215098 -0.001202469 0.000150463 15 16 -0.017605074 0.058083840 -0.007213321 16 8 0.006076514 -0.003978661 0.001677111 17 8 0.016624190 -0.035545296 -0.014223237 18 1 0.001271390 -0.001256576 -0.001564425 19 1 -0.005448447 -0.002621905 -0.002485286 ------------------------------------------------------------------- Cartesian Forces: Max 0.058083840 RMS 0.010706323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040824903 RMS 0.005210116 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.43D-03 DEPred=-3.70D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 4.0363D+00 6.5773D-01 Trust test= 1.20D+00 RLast= 2.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01629 0.01816 0.01908 0.02008 0.02018 Eigenvalues --- 0.02123 0.02154 0.02201 0.02282 0.02604 Eigenvalues --- 0.05352 0.05841 0.07661 0.07985 0.08491 Eigenvalues --- 0.09784 0.11540 0.12715 0.12970 0.13646 Eigenvalues --- 0.15931 0.16000 0.16003 0.16009 0.17036 Eigenvalues --- 0.20505 0.21969 0.22043 0.22491 0.23852 Eigenvalues --- 0.24510 0.33530 0.33662 0.33666 0.33684 Eigenvalues --- 0.34076 0.36936 0.37227 0.37345 0.38933 Eigenvalues --- 0.39802 0.41905 0.42094 0.45357 0.48480 Eigenvalues --- 0.48662 0.49376 0.53818 0.64505 1.16438 Eigenvalues --- 1.21721 RFO step: Lambda=-4.52714715D-03 EMin= 1.62935308D-02 Quartic linear search produced a step of 0.39037. Iteration 1 RMS(Cart)= 0.02680135 RMS(Int)= 0.00060047 Iteration 2 RMS(Cart)= 0.00071694 RMS(Int)= 0.00020090 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00020090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 -0.00001 0.00060 -0.00075 -0.00019 2.63269 R2 2.64862 -0.00116 0.00139 0.00219 0.00341 2.65203 R3 2.05688 0.00023 -0.00011 0.00057 0.00046 2.05734 R4 2.66596 -0.00512 0.00206 -0.00283 -0.00066 2.66531 R5 2.05896 -0.00032 0.00100 0.00011 0.00112 2.06007 R6 2.66383 -0.00671 -0.00144 -0.00221 -0.00341 2.66041 R7 2.81189 -0.00356 0.02667 -0.01783 0.00886 2.82076 R8 2.65435 -0.00138 -0.00111 0.00516 0.00410 2.65845 R9 2.85709 -0.00528 0.00036 -0.00908 -0.00866 2.84843 R10 2.63511 -0.00032 0.00061 -0.00001 0.00048 2.63559 R11 2.05971 0.00012 0.00009 0.00077 0.00086 2.06057 R12 2.05668 0.00014 -0.00053 0.00026 -0.00027 2.05641 R13 2.13696 -0.00765 0.01143 -0.01259 -0.00116 2.13580 R14 3.30732 0.02434 0.00008 0.00662 0.00674 3.31406 R15 2.12482 -0.00460 0.01718 -0.00363 0.01354 2.13837 R16 2.11217 -0.00210 -0.00292 -0.00543 -0.00835 2.10382 R17 2.65835 0.00094 0.01239 0.00289 0.01521 2.67356 R18 2.10983 -0.00165 -0.00213 -0.00276 -0.00489 2.10494 R19 2.74219 0.00504 0.00501 0.00228 0.00729 2.74948 R20 3.54155 -0.04082 -0.01701 -0.06557 -0.08268 3.45887 A1 2.09337 -0.00025 -0.00010 0.00188 0.00175 2.09513 A2 2.09629 0.00003 0.00195 -0.00001 0.00196 2.09825 A3 2.09352 0.00022 -0.00185 -0.00187 -0.00371 2.08981 A4 2.10900 -0.00167 0.00021 -0.00453 -0.00409 2.10491 A5 2.08808 0.00075 0.00180 0.00305 0.00471 2.09279 A6 2.08610 0.00092 -0.00201 0.00146 -0.00069 2.08541 A7 2.07626 0.00339 -0.00150 0.00642 0.00451 2.08077 A8 2.10319 -0.00166 0.00296 -0.00387 -0.00202 2.10118 A9 2.10345 -0.00172 -0.00039 -0.00169 -0.00276 2.10069 A10 2.09038 -0.00027 0.00228 -0.00227 0.00006 2.09044 A11 2.11981 -0.00091 -0.00314 -0.00569 -0.00889 2.11092 A12 2.07215 0.00122 0.00148 0.00867 0.00959 2.08175 A13 2.10610 -0.00090 -0.00049 -0.00261 -0.00298 2.10312 A14 2.08617 0.00075 -0.00093 0.00257 0.00158 2.08776 A15 2.09091 0.00015 0.00143 0.00003 0.00140 2.09230 A16 2.09114 -0.00032 -0.00039 0.00111 0.00061 2.09175 A17 2.09408 0.00028 -0.00149 -0.00158 -0.00302 2.09106 A18 2.09797 0.00004 0.00188 0.00048 0.00241 2.10038 A19 1.93229 -0.00015 0.00823 0.00776 0.01576 1.94804 A20 1.92588 -0.00390 0.00455 0.00209 0.00659 1.93247 A21 1.96188 -0.00127 0.00245 -0.00636 -0.00384 1.95804 A22 1.88311 0.00458 -0.00203 0.01116 0.00881 1.89193 A23 1.82831 -0.00148 -0.00462 -0.01228 -0.01693 1.81137 A24 1.92874 0.00267 -0.00894 -0.00216 -0.01115 1.91759 A25 1.93434 0.00084 0.00423 0.01186 0.01582 1.95016 A26 2.04559 0.00077 -0.00152 -0.01103 -0.01249 2.03310 A27 1.90802 0.00005 0.00301 0.00914 0.01212 1.92015 A28 1.81524 -0.00261 -0.00306 -0.00993 -0.01287 1.80237 A29 1.87610 0.00070 0.00133 0.00437 0.00542 1.88151 A30 1.87606 0.00018 -0.00410 -0.00436 -0.00853 1.86753 A31 1.94825 -0.00405 0.00317 -0.02344 -0.02068 1.92757 A32 1.72031 0.00031 -0.00017 0.00453 0.00403 1.72434 A33 1.71089 0.00279 0.01937 0.03878 0.05834 1.76923 A34 2.09441 0.00498 0.00834 0.01061 0.01868 2.11309 D1 0.00107 0.00013 0.00567 0.00755 0.01328 0.01434 D2 3.13913 -0.00050 0.00243 0.00111 0.00357 -3.14049 D3 -3.13931 0.00036 0.00444 0.00740 0.01185 -3.12746 D4 -0.00125 -0.00027 0.00120 0.00096 0.00214 0.00090 D5 0.00738 0.00034 -0.00100 -0.00315 -0.00416 0.00322 D6 -3.13705 0.00007 -0.00164 -0.00168 -0.00337 -3.14042 D7 -3.13543 0.00010 0.00024 -0.00300 -0.00274 -3.13816 D8 0.00332 -0.00017 -0.00040 -0.00153 -0.00195 0.00138 D9 -0.01341 -0.00087 -0.00607 -0.00551 -0.01164 -0.02505 D10 3.10260 -0.00060 0.01642 0.03287 0.04938 -3.13120 D11 3.13171 -0.00024 -0.00282 0.00092 -0.00198 3.12973 D12 -0.03547 0.00003 0.01966 0.03930 0.05904 0.02357 D13 0.01733 0.00111 0.00187 -0.00090 0.00097 0.01830 D14 3.11408 0.00203 0.01414 0.01809 0.03208 -3.13703 D15 -3.09867 0.00084 -0.02078 -0.03926 -0.06005 3.12447 D16 -0.00192 0.00176 -0.00850 -0.02027 -0.02894 -0.03086 D17 0.22859 -0.00029 -0.01834 -0.04386 -0.06227 0.16631 D18 2.31211 0.00281 -0.01292 -0.02367 -0.03645 2.27566 D19 -1.80943 0.00246 -0.01938 -0.02953 -0.04884 -1.85827 D20 -2.93899 0.00006 0.00444 -0.00476 -0.00045 -2.93944 D21 -0.85547 0.00316 0.00986 0.01543 0.02538 -0.83009 D22 1.30617 0.00281 0.00340 0.00958 0.01299 1.31917 D23 -0.00917 -0.00061 0.00272 0.00533 0.00812 -0.00105 D24 3.13443 -0.00008 0.00329 0.00574 0.00911 -3.13965 D25 -3.10714 -0.00145 -0.00902 -0.01278 -0.02200 -3.12914 D26 0.03645 -0.00092 -0.00844 -0.01238 -0.02101 0.01544 D27 2.69413 -0.00019 0.00213 0.01895 0.02084 2.71498 D28 0.61503 0.00206 0.00392 0.03069 0.03450 0.64953 D29 -1.52421 0.00121 0.00807 0.03715 0.04525 -1.47896 D30 -0.49184 0.00068 0.01431 0.03748 0.05156 -0.44028 D31 -2.57095 0.00293 0.01610 0.04922 0.06522 -2.50573 D32 1.57299 0.00209 0.02025 0.05568 0.07597 1.64897 D33 -0.00331 -0.00010 -0.00320 -0.00326 -0.00653 -0.00985 D34 3.14113 0.00017 -0.00256 -0.00473 -0.00732 3.13381 D35 3.13627 -0.00064 -0.00378 -0.00367 -0.00752 3.12874 D36 -0.00248 -0.00037 -0.00313 -0.00514 -0.00831 -0.01079 D37 2.74611 0.00234 0.01207 0.03008 0.04203 2.78815 D38 0.96208 0.00011 -0.00984 -0.00902 -0.01871 0.94337 D39 -1.42398 0.00269 0.02352 0.04783 0.07125 -1.35273 D40 3.07517 0.00046 0.00161 0.00874 0.01051 3.08567 D41 0.56544 0.00485 0.01200 0.03829 0.05023 0.61567 D42 -1.21859 0.00262 -0.00991 -0.00080 -0.01052 -1.22911 D43 -0.28329 -0.00021 -0.00718 -0.03111 -0.03858 -0.32187 D44 -2.42485 0.00023 -0.00930 -0.03181 -0.04137 -2.46621 D45 1.87231 0.00055 -0.00767 -0.03042 -0.03828 1.83403 D46 -0.44451 0.00026 0.00661 0.02281 0.02956 -0.41495 D47 -2.42425 0.00376 -0.00074 0.03733 0.03613 -2.38813 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.005210 0.000300 NO Maximum Displacement 0.091118 0.001800 NO RMS Displacement 0.026901 0.001200 NO Predicted change in Energy=-2.564292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.139537 -0.649829 -0.065575 2 6 0 -4.749436 -0.693804 0.015500 3 6 0 -3.996298 0.496613 0.086021 4 6 0 -4.663520 1.735542 0.042949 5 6 0 -6.067000 1.770382 -0.046990 6 6 0 -6.802834 0.586570 -0.095100 7 1 0 -2.116945 -0.600793 -0.023983 8 1 0 -6.715533 -1.572769 -0.106460 9 1 0 -4.236373 -1.655421 0.037254 10 6 0 -2.506342 0.444256 0.159402 11 6 0 -3.896785 3.031580 0.109533 12 1 0 -6.581094 2.731354 -0.082023 13 1 0 -7.888847 0.616483 -0.157365 14 1 0 -4.461933 3.869408 -0.357445 15 16 0 -1.788519 1.518478 -1.026485 16 8 0 -0.416773 1.836076 -0.659944 17 8 0 -2.652782 3.064095 -0.563534 18 1 0 -3.699738 3.303874 1.171501 19 1 0 -2.120173 0.698494 1.192212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393158 0.000000 3 C 2.435321 1.410420 0.000000 4 C 2.807205 2.431020 1.407830 0.000000 5 C 2.421369 2.795012 2.434746 1.406791 0.000000 6 C 1.403395 2.422403 2.813813 2.432254 1.394696 7 H 4.023106 2.634429 2.179075 3.456586 4.607161 8 H 1.088696 2.157079 3.422518 3.895896 3.405993 9 H 2.154953 1.090144 2.165933 3.417765 3.885154 10 C 3.801019 2.519397 1.492680 2.516823 3.805193 11 C 4.314322 3.822871 2.537028 1.507325 2.514946 12 H 3.409934 3.885382 3.421035 2.164336 1.090407 13 H 2.161494 3.406264 3.901992 3.419818 2.159349 14 H 4.829395 4.587445 3.433544 2.180444 2.660551 15 S 4.955427 3.840176 2.675100 3.075131 4.396392 16 O 6.267618 5.062459 3.894050 4.305697 5.683758 17 O 5.118462 4.342009 2.969666 2.485144 3.687465 18 H 4.807780 4.291810 3.024388 2.159205 3.072498 19 H 4.422137 3.199402 2.187295 2.977396 4.273408 6 7 8 9 10 6 C 0.000000 7 H 4.834506 0.000000 8 H 2.161133 4.700909 0.000000 9 H 3.410391 2.368114 2.484697 0.000000 10 C 4.306376 1.130215 4.675079 2.723338 0.000000 11 C 3.803297 4.047195 5.402964 4.699843 2.937698 12 H 2.156256 5.570924 4.306292 4.975514 4.678965 13 H 1.088207 5.900373 2.484367 4.305809 5.394568 14 H 4.040503 5.058939 5.895676 5.543501 3.977831 15 S 5.184524 2.367316 5.888779 4.146946 1.753725 16 O 6.531623 3.038645 7.183380 5.221684 2.640983 17 O 4.855975 3.742945 6.181858 5.014233 2.721697 18 H 4.314768 4.379593 5.874508 5.115574 3.259747 19 H 4.857676 1.779688 5.287960 3.369443 1.131574 11 12 13 14 15 11 C 0.000000 12 H 2.707830 0.000000 13 H 4.673380 2.487685 0.000000 14 H 1.113291 2.421129 4.729195 0.000000 15 S 2.832808 5.033075 6.227596 3.622379 0.000000 16 O 3.759230 6.255747 7.587614 4.537540 1.454961 17 O 1.414786 3.971675 5.794148 1.990988 1.830356 18 H 1.113888 3.193949 5.151367 1.799568 3.416363 19 H 3.125994 5.065177 5.925005 4.235561 2.388511 16 17 18 19 16 O 0.000000 17 O 2.552854 0.000000 18 H 4.035651 2.040577 0.000000 19 H 2.761548 2.993724 3.046877 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940770 -1.033418 -0.173994 2 6 0 -1.659594 -1.513387 0.088889 3 6 0 -0.585319 -0.621280 0.287287 4 6 0 -0.814887 0.764060 0.186694 5 6 0 -2.110339 1.239430 -0.086961 6 6 0 -3.169252 0.348535 -0.260705 7 1 0 0.847996 -2.258755 0.399749 8 1 0 -3.768059 -1.727321 -0.313102 9 1 0 -1.484379 -2.587340 0.154758 10 6 0 0.788034 -1.140935 0.555530 11 6 0 0.306059 1.751967 0.385564 12 1 0 -2.284959 2.312848 -0.166141 13 1 0 -4.171713 0.719316 -0.465125 14 1 0 0.102012 2.716610 -0.131395 15 16 0 1.959513 -0.371511 -0.498593 16 8 0 3.299735 -0.497365 0.053564 17 8 0 1.574458 1.376570 -0.116294 18 1 0 0.435970 1.967874 1.470577 19 1 0 1.093778 -1.002533 1.636190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3189941 0.6914907 0.5583230 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 339.1619956170 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001439 -0.000467 -0.001265 Ang= -0.23 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) = -0.666771486114E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9981 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 -0.000742729 0.002698473 0.000088301 2 6 0.004235853 0.001732118 0.001647413 3 6 -0.000175630 0.000244361 -0.002589543 4 6 0.002223936 -0.000638629 -0.001408756 5 6 0.002442999 -0.000575998 0.000278736 6 6 0.002100020 -0.001321541 0.000291472 7 1 -0.003672550 0.007104010 0.003467163 8 1 0.000196208 -0.000264877 -0.000112739 9 1 -0.000657829 0.000493112 -0.000032848 10 6 -0.003757725 -0.020914466 0.021089242 11 6 0.000932020 -0.002472912 0.003136154 12 1 0.000027801 -0.000384009 0.000079665 13 1 -0.000089059 0.000340636 -0.000126023 14 1 0.000691784 -0.000339294 -0.000463351 15 16 -0.013252081 0.048032942 -0.010255865 16 8 0.002672810 -0.002468777 0.002018043 17 8 0.012851907 -0.026925924 -0.011536202 18 1 0.000606456 -0.001104959 -0.000492708 19 1 -0.006634192 -0.003234268 -0.005078154 ------------------------------------------------------------------- Cartesian Forces: Max 0.048032942 RMS 0.009138186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032971705 RMS 0.004612110 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -4.19D-03 DEPred=-2.56D-03 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 4.0363D+00 7.8515D-01 Trust test= 1.63D+00 RLast= 2.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.01819 0.01908 0.02008 0.02020 Eigenvalues --- 0.02123 0.02155 0.02201 0.02277 0.02562 Eigenvalues --- 0.05324 0.05391 0.07157 0.07917 0.08091 Eigenvalues --- 0.09266 0.11588 0.12634 0.12907 0.13670 Eigenvalues --- 0.15816 0.16000 0.16004 0.16009 0.16217 Eigenvalues --- 0.20527 0.21990 0.22079 0.22597 0.23857 Eigenvalues --- 0.24847 0.33603 0.33665 0.33675 0.33684 Eigenvalues --- 0.34557 0.36146 0.37224 0.37281 0.39457 Eigenvalues --- 0.39794 0.41589 0.42262 0.43867 0.48396 Eigenvalues --- 0.48815 0.49095 0.53995 0.67689 0.90465 Eigenvalues --- 1.21356 RFO step: Lambda=-3.49129868D-03 EMin= 1.36658797D-02 Quartic linear search produced a step of 1.73534. Iteration 1 RMS(Cart)= 0.05091935 RMS(Int)= 0.00232162 Iteration 2 RMS(Cart)= 0.00271933 RMS(Int)= 0.00079011 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00079011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 -0.00064 -0.00033 -0.00074 -0.00110 2.63158 R2 2.65203 -0.00226 0.00593 -0.00380 0.00193 2.65396 R3 2.05734 0.00012 0.00079 0.00016 0.00095 2.05829 R4 2.66531 -0.00467 -0.00114 0.00211 0.00114 2.66645 R5 2.06007 -0.00075 0.00194 -0.00228 -0.00034 2.05973 R6 2.66041 -0.00532 -0.00592 -0.00185 -0.00770 2.65272 R7 2.82076 -0.00837 0.01538 -0.00668 0.00865 2.82940 R8 2.65845 -0.00330 0.00712 -0.00917 -0.00202 2.65643 R9 2.84843 -0.00324 -0.01503 -0.00108 -0.01611 2.83232 R10 2.63559 -0.00123 0.00084 -0.00278 -0.00211 2.63349 R11 2.06057 -0.00035 0.00150 -0.00253 -0.00103 2.05954 R12 2.05641 0.00011 -0.00047 -0.00005 -0.00052 2.05589 R13 2.13580 -0.00840 -0.00202 -0.01476 -0.01678 2.11901 R14 3.31406 0.02386 0.01170 0.02204 0.03459 3.34865 R15 2.13837 -0.00763 0.02350 -0.01538 0.00812 2.14648 R16 2.10382 -0.00041 -0.01450 0.00399 -0.01050 2.09331 R17 2.67356 -0.00096 0.02640 0.00408 0.02985 2.70341 R18 2.10494 -0.00063 -0.00848 0.00239 -0.00610 2.09885 R19 2.74948 0.00249 0.01265 0.00209 0.01474 2.76422 R20 3.45887 -0.03297 -0.14348 -0.04711 -0.19080 3.26807 A1 2.09513 -0.00038 0.00304 -0.00047 0.00253 2.09766 A2 2.09825 -0.00012 0.00340 -0.00118 0.00223 2.10048 A3 2.08981 0.00050 -0.00644 0.00165 -0.00477 2.08504 A4 2.10491 -0.00139 -0.00709 -0.00266 -0.00944 2.09547 A5 2.09279 0.00032 0.00817 -0.00205 0.00592 2.09871 A6 2.08541 0.00106 -0.00120 0.00480 0.00339 2.08880 A7 2.08077 0.00256 0.00783 0.00072 0.00794 2.08871 A8 2.10118 -0.00059 -0.00350 0.01208 0.00702 2.10819 A9 2.10069 -0.00194 -0.00479 -0.01127 -0.01812 2.08257 A10 2.09044 -0.00043 0.00011 0.00043 0.00076 2.09120 A11 2.11092 0.00036 -0.01543 -0.00441 -0.02065 2.09027 A12 2.08175 0.00007 0.01665 0.00366 0.01990 2.10165 A13 2.10312 -0.00028 -0.00518 0.00069 -0.00443 2.09869 A14 2.08776 0.00030 0.00275 -0.00124 0.00148 2.08924 A15 2.09230 -0.00002 0.00243 0.00055 0.00295 2.09525 A16 2.09175 -0.00009 0.00107 0.00165 0.00254 2.09429 A17 2.09106 0.00039 -0.00524 0.00110 -0.00405 2.08700 A18 2.10038 -0.00030 0.00418 -0.00275 0.00152 2.10189 A19 1.94804 -0.00071 0.02734 0.00644 0.03329 1.98133 A20 1.93247 -0.00419 0.01143 -0.01217 -0.00161 1.93086 A21 1.95804 -0.00128 -0.00667 -0.00351 -0.01008 1.94795 A22 1.89193 0.00447 0.01529 0.00676 0.02126 1.91319 A23 1.81137 -0.00085 -0.02938 -0.00436 -0.03342 1.77795 A24 1.91759 0.00309 -0.01936 0.00803 -0.01122 1.90637 A25 1.95016 0.00002 0.02745 -0.00420 0.02209 1.97225 A26 2.03310 0.00092 -0.02167 -0.00494 -0.02783 2.00528 A27 1.92015 -0.00039 0.02103 0.00272 0.02411 1.94425 A28 1.80237 -0.00226 -0.02233 -0.00128 -0.02212 1.78025 A29 1.88151 0.00075 0.00940 0.00324 0.01143 1.89294 A30 1.86753 0.00094 -0.01481 0.00508 -0.00993 1.85760 A31 1.92757 -0.00373 -0.03588 -0.02656 -0.06407 1.86350 A32 1.72434 0.00116 0.00700 0.00763 0.01342 1.73777 A33 1.76923 0.00027 0.10123 0.00766 0.11092 1.88015 A34 2.11309 0.00219 0.03242 -0.00543 0.02382 2.13691 D1 0.01434 -0.00018 0.02304 -0.01295 0.01037 0.02472 D2 -3.14049 -0.00068 0.00619 -0.00503 0.00155 -3.13894 D3 -3.12746 0.00011 0.02057 -0.01258 0.00800 -3.11946 D4 0.00090 -0.00038 0.00372 -0.00466 -0.00082 0.00007 D5 0.00322 0.00040 -0.00722 -0.00063 -0.00797 -0.00475 D6 -3.14042 0.00013 -0.00585 0.00027 -0.00581 3.13695 D7 -3.13816 0.00011 -0.00475 -0.00099 -0.00562 3.13941 D8 0.00138 -0.00016 -0.00338 -0.00009 -0.00346 -0.00208 D9 -0.02505 -0.00059 -0.02019 0.01847 -0.00186 -0.02690 D10 -3.13120 -0.00146 0.08570 -0.03090 0.05579 -3.07542 D11 3.12973 -0.00009 -0.00343 0.01063 0.00689 3.13662 D12 0.02357 -0.00096 0.10246 -0.03874 0.06454 0.08811 D13 0.01830 0.00109 0.00168 -0.01053 -0.00909 0.00921 D14 -3.13703 0.00133 0.05567 -0.03819 0.01686 -3.12016 D15 3.12447 0.00198 -0.10420 0.03931 -0.06537 3.05910 D16 -0.03086 0.00223 -0.05022 0.01165 -0.03942 -0.07027 D17 0.16631 0.00070 -0.10807 0.02331 -0.08502 0.08129 D18 2.27566 0.00302 -0.06325 0.02790 -0.03506 2.24060 D19 -1.85827 0.00304 -0.08475 0.02686 -0.05774 -1.91601 D20 -2.93944 -0.00027 -0.00077 -0.02687 -0.02811 -2.96755 D21 -0.83009 0.00205 0.04404 -0.02229 0.02185 -0.80824 D22 1.31917 0.00207 0.02254 -0.02333 -0.00083 1.31833 D23 -0.00105 -0.00082 0.01409 -0.00279 0.01174 0.01069 D24 -3.13965 -0.00027 0.01580 -0.00484 0.01127 -3.12838 D25 -3.12914 -0.00106 -0.03817 0.02447 -0.01406 3.13998 D26 0.01544 -0.00052 -0.03646 0.02242 -0.01453 0.00091 D27 2.71498 0.00045 0.03617 0.03001 0.06465 2.77963 D28 0.64953 0.00277 0.05987 0.03856 0.09700 0.74653 D29 -1.47896 0.00114 0.07853 0.03318 0.11160 -1.36736 D30 -0.44028 0.00069 0.08948 0.00247 0.09061 -0.34967 D31 -2.50573 0.00302 0.11319 0.01101 0.12296 -2.38277 D32 1.64897 0.00139 0.13184 0.00563 0.13756 1.78652 D33 -0.00985 0.00009 -0.01134 0.00845 -0.00318 -0.01303 D34 3.13381 0.00036 -0.01270 0.00754 -0.00535 3.12846 D35 3.12874 -0.00046 -0.01305 0.01050 -0.00271 3.12603 D36 -0.01079 -0.00018 -0.01442 0.00958 -0.00488 -0.01566 D37 2.78815 0.00115 0.07294 0.01488 0.08686 2.87501 D38 0.94337 0.00134 -0.03247 0.01022 -0.02165 0.92172 D39 -1.35273 0.00055 0.12364 0.01962 0.14260 -1.21014 D40 3.08567 0.00075 0.01823 0.01495 0.03408 3.11975 D41 0.61567 0.00352 0.08716 0.02219 0.10850 0.72417 D42 -1.22911 0.00371 -0.01825 0.01753 -0.00001 -1.22912 D43 -0.32187 -0.00046 -0.06695 -0.05707 -0.12537 -0.44724 D44 -2.46621 0.00064 -0.07179 -0.04781 -0.12113 -2.58735 D45 1.83403 0.00043 -0.06643 -0.05285 -0.12066 1.71336 D46 -0.41495 0.00050 0.05129 0.03451 0.08586 -0.32909 D47 -2.38813 0.00402 0.06269 0.05832 0.11884 -2.26929 Item Value Threshold Converged? Maximum Force 0.032972 0.000450 NO RMS Force 0.004612 0.000300 NO Maximum Displacement 0.211056 0.001800 NO RMS Displacement 0.051633 0.001200 NO Predicted change in Energy=-4.758007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.139798 -0.652463 -0.077399 2 6 0 -4.752477 -0.696872 0.034979 3 6 0 -4.012187 0.500745 0.128102 4 6 0 -4.678068 1.735340 0.074171 5 6 0 -6.076867 1.769732 -0.060847 6 6 0 -6.804954 0.583396 -0.128420 7 1 0 -2.081604 -0.549107 0.028344 8 1 0 -6.717555 -1.574365 -0.128849 9 1 0 -4.235050 -1.655467 0.072164 10 6 0 -2.515582 0.475827 0.164589 11 6 0 -3.891054 3.008907 0.145142 12 1 0 -6.590779 2.729296 -0.114976 13 1 0 -7.888724 0.606512 -0.220643 14 1 0 -4.440298 3.880418 -0.262132 15 16 0 -1.843003 1.573390 -1.053226 16 8 0 -0.434285 1.770204 -0.711984 17 8 0 -2.692876 3.020718 -0.636395 18 1 0 -3.588052 3.240406 1.188295 19 1 0 -2.117248 0.763970 1.188553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392573 0.000000 3 C 2.428755 1.411023 0.000000 4 C 2.803789 2.433666 1.403757 0.000000 5 C 2.423069 2.801308 2.430830 1.405721 0.000000 6 C 1.404415 2.424551 2.805742 2.427275 1.393582 7 H 4.060888 2.674966 2.199839 3.458674 4.620292 8 H 1.089199 2.158325 3.419229 3.892926 3.405597 9 H 2.157882 1.089963 2.168420 3.419626 3.891269 10 C 3.803490 2.528976 1.497257 2.504175 3.795756 11 C 4.302558 3.806177 2.511144 1.498799 2.521064 12 H 3.411904 3.891075 3.416821 2.163837 1.089862 13 H 2.159694 3.405906 3.893630 3.416062 2.159037 14 H 4.844527 4.597534 3.428958 2.184260 2.678408 15 S 4.936507 3.847507 2.692853 3.055297 4.353041 16 O 6.230963 5.029036 3.888271 4.316127 5.680028 17 O 5.068137 4.302694 2.945387 2.469431 3.653440 18 H 4.823673 4.264760 2.968104 2.166709 3.149197 19 H 4.448576 3.226333 2.187381 2.956891 4.272135 6 7 8 9 10 6 C 0.000000 7 H 4.859751 0.000000 8 H 2.159530 4.750570 0.000000 9 H 3.414257 2.421422 2.491951 0.000000 10 C 4.300714 1.121334 4.684653 2.739986 0.000000 11 C 3.801152 3.993397 5.391712 4.677611 2.882499 12 H 2.156604 5.576839 4.305551 4.981027 4.665138 13 H 1.087932 5.926221 2.477153 4.307159 5.388519 14 H 4.059536 5.026779 5.912557 5.549766 3.934192 15 S 5.143570 2.394100 5.875720 4.172997 1.772027 16 O 6.506496 2.939549 7.141826 5.176478 2.602997 17 O 4.807054 3.682280 6.129473 4.974642 2.673851 18 H 4.375146 4.239727 5.891577 5.062996 3.137047 19 H 4.872536 1.752577 5.325991 3.403686 1.135869 11 12 13 14 15 11 C 0.000000 12 H 2.726602 0.000000 13 H 4.678318 2.490389 0.000000 14 H 1.107733 2.443625 4.755189 0.000000 15 S 2.773320 4.975722 6.178898 3.562885 0.000000 16 O 3.770716 6.259289 7.560705 4.550111 1.462761 17 O 1.430584 3.943406 5.744395 1.983089 1.729390 18 H 1.110663 3.313023 5.236247 1.799911 3.293714 19 H 3.045462 5.057091 5.943110 4.148891 2.399154 16 17 18 19 16 O 0.000000 17 O 2.582776 0.000000 18 H 3.964694 2.044284 0.000000 19 H 2.730735 2.958833 2.880277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926595 -1.036470 -0.198687 2 6 0 -1.654588 -1.519639 0.097636 3 6 0 -0.593173 -0.619591 0.330655 4 6 0 -0.819006 0.762236 0.230220 5 6 0 -2.101825 1.239336 -0.090412 6 6 0 -3.151751 0.346352 -0.296098 7 1 0 0.899112 -2.231061 0.455325 8 1 0 -3.753861 -1.726584 -0.359084 9 1 0 -1.478209 -2.592729 0.171030 10 6 0 0.798054 -1.119907 0.567189 11 6 0 0.313395 1.719145 0.450200 12 1 0 -2.272252 2.312049 -0.180079 13 1 0 -4.148494 0.712785 -0.532375 14 1 0 0.130785 2.716020 0.003024 15 16 0 1.945691 -0.306639 -0.510589 16 8 0 3.282577 -0.565640 0.023568 17 8 0 1.549512 1.340323 -0.162236 18 1 0 0.526681 1.852737 1.531973 19 1 0 1.121401 -0.963216 1.644729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3357582 0.6960421 0.5655464 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 339.9874242439 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004753 -0.000783 -0.000047 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) = -0.723297925683E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -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 -0.001098114 0.002103515 0.000193373 2 6 0.003679296 0.002937483 0.003419360 3 6 0.008306528 -0.005481598 -0.007226043 4 6 -0.000306618 -0.000509980 -0.001926657 5 6 0.001544662 0.000130116 0.001161959 6 6 0.001445327 -0.001873616 0.000668009 7 1 -0.004762310 0.004924377 0.000080807 8 1 0.000487571 -0.000327218 -0.000242956 9 1 -0.000626357 0.000749017 -0.000479215 10 6 -0.007438528 -0.015675521 0.026457793 11 6 0.007730199 0.000773335 0.002240476 12 1 -0.000115650 -0.000204554 0.000109626 13 1 -0.000267995 0.000541677 -0.000296588 14 1 -0.001128600 0.001050349 -0.000764902 15 16 0.001317521 0.019831954 -0.014050699 16 8 -0.001817936 0.000843057 0.001613298 17 8 0.000176219 -0.005770834 -0.004529266 18 1 -0.000531165 -0.001004837 0.000592067 19 1 -0.006594050 -0.003036722 -0.007020440 ------------------------------------------------------------------- Cartesian Forces: Max 0.026457793 RMS 0.006040307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020550129 RMS 0.003163130 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.65D-03 DEPred=-4.76D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 4.0363D+00 1.5513D+00 Trust test= 1.19D+00 RLast= 5.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01332 0.01823 0.01932 0.02010 0.02020 Eigenvalues --- 0.02124 0.02156 0.02200 0.02269 0.02422 Eigenvalues --- 0.05391 0.05474 0.07556 0.07782 0.08454 Eigenvalues --- 0.09267 0.11657 0.12516 0.12755 0.13543 Eigenvalues --- 0.15621 0.15999 0.16002 0.16011 0.16070 Eigenvalues --- 0.20342 0.21974 0.22042 0.22626 0.23795 Eigenvalues --- 0.25116 0.33606 0.33663 0.33674 0.33684 Eigenvalues --- 0.34595 0.36259 0.37224 0.37272 0.39395 Eigenvalues --- 0.39780 0.41362 0.42608 0.43456 0.48410 Eigenvalues --- 0.48797 0.49250 0.53913 0.67658 0.76598 Eigenvalues --- 1.21369 RFO step: Lambda=-1.96872445D-03 EMin= 1.33183842D-02 Quartic linear search produced a step of 0.23732. Iteration 1 RMS(Cart)= 0.02118699 RMS(Int)= 0.00045797 Iteration 2 RMS(Cart)= 0.00049492 RMS(Int)= 0.00026013 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00026013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63158 -0.00025 -0.00026 0.00131 0.00108 2.63266 R2 2.65396 -0.00184 0.00046 -0.00060 -0.00011 2.65385 R3 2.05829 0.00003 0.00023 0.00026 0.00049 2.05877 R4 2.66645 -0.00520 0.00027 -0.00652 -0.00625 2.66020 R5 2.05973 -0.00097 -0.00008 -0.00178 -0.00186 2.05787 R6 2.65272 0.00042 -0.00183 0.00418 0.00224 2.65495 R7 2.82940 -0.01329 0.00205 -0.01420 -0.01212 2.81729 R8 2.65643 -0.00187 -0.00048 -0.00070 -0.00121 2.65522 R9 2.83232 0.00161 -0.00382 0.00403 0.00011 2.83243 R10 2.63349 -0.00042 -0.00050 0.00164 0.00115 2.63463 R11 2.05954 -0.00013 -0.00024 0.00031 0.00007 2.05961 R12 2.05589 0.00030 -0.00012 0.00095 0.00083 2.05673 R13 2.11901 -0.00635 -0.00398 -0.01064 -0.01462 2.10439 R14 3.34865 0.02055 0.00821 0.02754 0.03606 3.38470 R15 2.14648 -0.00941 0.00193 -0.01735 -0.01542 2.13106 R16 2.09331 0.00167 -0.00249 0.00456 0.00207 2.09538 R17 2.70341 -0.00331 0.00708 -0.00104 0.00581 2.70923 R18 2.09885 0.00020 -0.00145 0.00106 -0.00039 2.09846 R19 2.76422 -0.00126 0.00350 -0.00080 0.00270 2.76691 R20 3.26807 -0.00890 -0.04528 -0.01116 -0.05645 3.21162 A1 2.09766 -0.00003 0.00060 0.00067 0.00128 2.09894 A2 2.10048 -0.00057 0.00053 -0.00271 -0.00218 2.09830 A3 2.08504 0.00060 -0.00113 0.00204 0.00090 2.08594 A4 2.09547 -0.00013 -0.00224 -0.00001 -0.00228 2.09319 A5 2.09871 -0.00019 0.00140 -0.00011 0.00130 2.10000 A6 2.08880 0.00032 0.00081 0.00025 0.00106 2.08986 A7 2.08871 0.00124 0.00189 0.00096 0.00278 2.09149 A8 2.10819 -0.00012 0.00167 0.00725 0.00895 2.11714 A9 2.08257 -0.00095 -0.00430 -0.00500 -0.00991 2.07265 A10 2.09120 -0.00095 0.00018 -0.00013 0.00018 2.09137 A11 2.09027 0.00238 -0.00490 -0.00164 -0.00703 2.08324 A12 2.10165 -0.00143 0.00472 0.00189 0.00691 2.10856 A13 2.09869 -0.00005 -0.00105 -0.00127 -0.00240 2.09630 A14 2.08924 0.00022 0.00035 0.00173 0.00213 2.09136 A15 2.09525 -0.00017 0.00070 -0.00047 0.00027 2.09552 A16 2.09429 -0.00007 0.00060 0.00003 0.00061 2.09490 A17 2.08700 0.00058 -0.00096 0.00218 0.00123 2.08823 A18 2.10189 -0.00051 0.00036 -0.00221 -0.00184 2.10006 A19 1.98133 -0.00111 0.00790 0.00338 0.01131 1.99264 A20 1.93086 -0.00321 -0.00038 -0.01119 -0.01194 1.91891 A21 1.94795 -0.00145 -0.00239 -0.00313 -0.00548 1.94247 A22 1.91319 0.00286 0.00505 0.00045 0.00553 1.91871 A23 1.77795 0.00062 -0.00793 0.00636 -0.00154 1.77642 A24 1.90637 0.00286 -0.00266 0.00585 0.00314 1.90951 A25 1.97225 -0.00046 0.00524 -0.00316 0.00194 1.97419 A26 2.00528 -0.00037 -0.00660 -0.00764 -0.01507 1.99020 A27 1.94425 -0.00079 0.00572 -0.00167 0.00428 1.94854 A28 1.78025 -0.00103 -0.00525 0.00251 -0.00218 1.77807 A29 1.89294 0.00057 0.00271 0.00232 0.00478 1.89772 A30 1.85760 0.00228 -0.00236 0.00896 0.00663 1.86423 A31 1.86350 -0.00055 -0.01521 -0.00738 -0.02275 1.84075 A32 1.73777 0.00103 0.00319 0.00110 0.00369 1.74145 A33 1.88015 -0.00248 0.02632 -0.00516 0.02166 1.90180 A34 2.13691 -0.00083 0.00565 -0.00289 0.00128 2.13819 D1 0.02472 -0.00046 0.00246 -0.00924 -0.00673 0.01799 D2 -3.13894 -0.00068 0.00037 -0.00245 -0.00201 -3.14094 D3 -3.11946 -0.00016 0.00190 -0.00838 -0.00649 -3.12595 D4 0.00007 -0.00037 -0.00019 -0.00160 -0.00177 -0.00169 D5 -0.00475 0.00040 -0.00189 0.00179 -0.00013 -0.00488 D6 3.13695 0.00017 -0.00138 -0.00003 -0.00146 3.13549 D7 3.13941 0.00010 -0.00133 0.00095 -0.00037 3.13904 D8 -0.00208 -0.00013 -0.00082 -0.00087 -0.00169 -0.00378 D9 -0.02690 -0.00013 -0.00044 0.01092 0.01049 -0.01642 D10 -3.07542 -0.00213 0.01324 -0.02896 -0.01557 -3.09099 D11 3.13662 0.00009 0.00164 0.00418 0.00579 -3.14077 D12 0.08811 -0.00191 0.01532 -0.03571 -0.02027 0.06784 D13 0.00921 0.00078 -0.00216 -0.00515 -0.00741 0.00180 D14 -3.12016 0.00044 0.00400 -0.01749 -0.01352 -3.13368 D15 3.05910 0.00278 -0.01551 0.03480 0.01898 3.07808 D16 -0.07027 0.00244 -0.00935 0.02246 0.01287 -0.05740 D17 0.08129 0.00165 -0.02018 0.01750 -0.00274 0.07856 D18 2.24060 0.00211 -0.00832 0.01193 0.00363 2.24423 D19 -1.91601 0.00253 -0.01370 0.00940 -0.00431 -1.92032 D20 -2.96755 -0.00045 -0.00667 -0.02256 -0.02917 -2.99672 D21 -0.80824 0.00001 0.00519 -0.02813 -0.02280 -0.83104 D22 1.31833 0.00042 -0.00020 -0.03065 -0.03075 1.28758 D23 0.01069 -0.00083 0.00279 -0.00228 0.00061 0.01130 D24 -3.12838 -0.00038 0.00267 -0.00215 0.00059 -3.12780 D25 3.13998 -0.00046 -0.00334 0.01012 0.00671 -3.13649 D26 0.00091 -0.00001 -0.00345 0.01024 0.00669 0.00760 D27 2.77963 0.00092 0.01534 0.01608 0.03097 2.81060 D28 0.74653 0.00287 0.02302 0.02049 0.04292 0.78945 D29 -1.36736 0.00074 0.02648 0.01554 0.04195 -1.32541 D30 -0.34967 0.00058 0.02150 0.00368 0.02484 -0.32482 D31 -2.38277 0.00252 0.02918 0.00809 0.03680 -2.34597 D32 1.78652 0.00039 0.03265 0.00314 0.03583 1.82236 D33 -0.01303 0.00025 -0.00076 0.00402 0.00321 -0.00982 D34 3.12846 0.00049 -0.00127 0.00585 0.00454 3.13300 D35 3.12603 -0.00020 -0.00064 0.00390 0.00323 3.12926 D36 -0.01566 0.00004 -0.00116 0.00573 0.00457 -0.01110 D37 2.87501 -0.00089 0.02061 -0.00077 0.01962 2.89463 D38 0.92172 0.00157 -0.00514 0.00664 0.00163 0.92335 D39 -1.21014 -0.00254 0.03384 -0.00409 0.02957 -1.18056 D40 3.11975 -0.00008 0.00809 0.00332 0.01159 3.13134 D41 0.72417 0.00111 0.02575 0.00662 0.03222 0.75639 D42 -1.22912 0.00357 0.00000 0.01404 0.01423 -1.21489 D43 -0.44724 -0.00069 -0.02975 -0.04407 -0.07403 -0.52127 D44 -2.58735 0.00079 -0.02875 -0.03770 -0.06681 -2.65416 D45 1.71336 -0.00023 -0.02864 -0.04453 -0.07359 1.63978 D46 -0.32909 0.00181 0.02038 0.03171 0.05202 -0.27706 D47 -2.26929 0.00275 0.02820 0.04089 0.06879 -2.20050 Item Value Threshold Converged? Maximum Force 0.020550 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.092117 0.001800 NO RMS Displacement 0.021355 0.001200 NO Predicted change in Energy=-1.268023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.139604 -0.653124 -0.080407 2 6 0 -4.751818 -0.700010 0.032286 3 6 0 -4.013239 0.495370 0.117323 4 6 0 -4.677516 1.732378 0.068248 5 6 0 -6.075924 1.769949 -0.063277 6 6 0 -6.804137 0.583007 -0.131341 7 1 0 -2.071367 -0.528616 0.064263 8 1 0 -6.717110 -1.575486 -0.131866 9 1 0 -4.235453 -1.657989 0.071256 10 6 0 -2.523540 0.483067 0.174409 11 6 0 -3.879730 2.998683 0.149420 12 1 0 -6.590011 2.729630 -0.114334 13 1 0 -7.888167 0.608002 -0.225189 14 1 0 -4.430722 3.885023 -0.225160 15 16 0 -1.855404 1.588918 -1.066056 16 8 0 -0.447014 1.770615 -0.709307 17 8 0 -2.710278 3.006101 -0.679863 18 1 0 -3.539306 3.202503 1.186571 19 1 0 -2.150121 0.792566 1.192494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393144 0.000000 3 C 2.424781 1.407715 0.000000 4 C 2.801860 2.433788 1.404941 0.000000 5 C 2.423971 2.804120 2.431427 1.405082 0.000000 6 C 1.404356 2.425885 2.803324 2.425574 1.394188 7 H 4.072712 2.686114 2.195958 3.450235 4.619106 8 H 1.089455 2.157725 3.414888 3.891267 3.407017 9 H 2.158366 1.088979 2.165285 3.419067 3.893096 10 C 3.798919 2.526874 1.490844 2.492321 3.785763 11 C 4.300645 3.801918 2.507076 1.498859 2.525529 12 H 3.412776 3.893954 3.418382 2.164598 1.089899 13 H 2.160758 3.407914 3.891666 3.414471 2.158833 14 H 4.851392 4.603466 3.432394 2.186521 2.684480 15 S 4.934839 3.851592 2.693045 3.044921 4.341789 16 O 6.218972 5.018494 3.876536 4.301535 5.665862 17 O 5.050698 4.290722 2.938875 2.460095 3.638107 18 H 4.820025 4.246429 2.948978 2.169663 3.169978 19 H 4.430155 3.216005 2.171527 2.921456 4.236056 6 7 8 9 10 6 C 0.000000 7 H 4.865498 0.000000 8 H 2.160247 4.766270 0.000000 9 H 3.414856 2.441065 2.491322 0.000000 10 C 4.292666 1.113595 4.681610 2.743248 0.000000 11 C 3.803482 3.964752 5.390071 4.670893 2.858006 12 H 2.157343 5.573706 4.307028 4.982929 4.654740 13 H 1.088372 5.933873 2.479457 4.308702 5.380940 14 H 4.067580 5.013036 5.920594 5.554365 3.920498 15 S 5.135710 2.410023 5.875573 4.183362 1.791107 16 O 6.492879 2.919486 7.130494 5.168837 2.598210 17 O 4.788731 3.668263 6.111133 4.964280 2.670272 18 H 4.388368 4.163612 5.887775 5.035169 3.074343 19 H 4.843173 1.739146 5.312155 3.407492 1.127709 11 12 13 14 15 11 C 0.000000 12 H 2.736344 0.000000 13 H 4.682228 2.489739 0.000000 14 H 1.108829 2.451478 4.763695 0.000000 15 S 2.750039 4.962208 6.169562 3.551263 0.000000 16 O 3.745544 6.245808 7.546973 4.535973 1.464188 17 O 1.433661 3.930469 5.724347 1.984738 1.699519 18 H 1.110456 3.350040 5.257100 1.803730 3.242454 19 H 2.991071 5.017235 5.913465 4.095629 2.412900 16 17 18 19 16 O 0.000000 17 O 2.578693 0.000000 18 H 3.899606 2.051691 0.000000 19 H 2.733862 2.952836 2.781666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926438 -1.028300 -0.205239 2 6 0 -1.656896 -1.519806 0.090624 3 6 0 -0.594069 -0.626190 0.321948 4 6 0 -0.813587 0.758703 0.233967 5 6 0 -2.093428 1.244721 -0.082341 6 6 0 -3.146217 0.355837 -0.295130 7 1 0 0.905016 -2.222170 0.488745 8 1 0 -3.755637 -1.715288 -0.370735 9 1 0 -1.485224 -2.592930 0.159972 10 6 0 0.789816 -1.118137 0.577813 11 6 0 0.327964 1.700329 0.472257 12 1 0 -2.260731 2.318656 -0.163285 13 1 0 -4.140792 0.728727 -0.532466 14 1 0 0.147875 2.715043 0.063081 15 16 0 1.943467 -0.293541 -0.516352 16 8 0 3.271340 -0.574048 0.033115 17 8 0 1.542135 1.325682 -0.191679 18 1 0 0.567048 1.788902 1.553047 19 1 0 1.096316 -0.940283 1.648399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3462206 0.6979474 0.5684479 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 340.3843130073 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001992 -0.000119 0.001025 Ang= -0.26 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) = -0.742210815002E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 -0.001683093 0.002060831 0.000078594 2 6 0.002168707 0.001821238 0.002238393 3 6 0.006201421 -0.003465788 -0.005020137 4 6 -0.001490901 -0.000070619 -0.001289353 5 6 0.001981150 0.000144338 0.000847265 6 6 0.001336254 -0.002141916 0.000439362 7 1 -0.003528761 0.002304204 -0.001266856 8 1 0.000385649 -0.000156974 -0.000148759 9 1 -0.000461207 0.000209185 -0.000421577 10 6 -0.005543227 -0.010823247 0.020060300 11 6 0.006672974 0.001534245 0.001420581 12 1 -0.000000739 -0.000278886 0.000121109 13 1 -0.000029225 0.000376944 -0.000142073 14 1 -0.000643074 0.000571105 -0.000298138 15 16 0.006187602 0.008316549 -0.010705039 16 8 -0.002227843 0.001330297 0.000780913 17 8 -0.004557909 0.000933416 -0.002264580 18 1 -0.000609655 -0.000889514 0.000153445 19 1 -0.004158124 -0.001775409 -0.004583450 ------------------------------------------------------------------- Cartesian Forces: Max 0.020060300 RMS 0.004250856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015017881 RMS 0.002154465 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.89D-03 DEPred=-1.27D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 4.0363D+00 6.3345D-01 Trust test= 1.49D+00 RLast= 2.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01252 0.01823 0.01851 0.01962 0.02018 Eigenvalues --- 0.02030 0.02124 0.02156 0.02206 0.02292 Eigenvalues --- 0.05475 0.05582 0.07542 0.07768 0.08720 Eigenvalues --- 0.09555 0.11337 0.12471 0.12568 0.13386 Eigenvalues --- 0.15813 0.15998 0.16006 0.16009 0.16068 Eigenvalues --- 0.20191 0.21941 0.22006 0.22552 0.23799 Eigenvalues --- 0.24743 0.32563 0.33652 0.33673 0.33684 Eigenvalues --- 0.33738 0.36674 0.36886 0.37227 0.38587 Eigenvalues --- 0.39782 0.40405 0.41954 0.44183 0.45891 Eigenvalues --- 0.48493 0.48762 0.49800 0.60844 0.68193 Eigenvalues --- 1.21309 RFO step: Lambda=-1.32262790D-03 EMin= 1.25150963D-02 Quartic linear search produced a step of 1.13681. Iteration 1 RMS(Cart)= 0.03187667 RMS(Int)= 0.00098379 Iteration 2 RMS(Cart)= 0.00112680 RMS(Int)= 0.00051054 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00051054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00007 0.00123 0.00221 0.00352 2.63618 R2 2.65385 -0.00228 -0.00013 -0.00640 -0.00647 2.64738 R3 2.05877 -0.00006 0.00055 -0.00043 0.00012 2.05889 R4 2.66020 -0.00268 -0.00711 -0.00064 -0.00772 2.65247 R5 2.05787 -0.00042 -0.00211 0.00013 -0.00198 2.05589 R6 2.65495 0.00121 0.00254 0.00481 0.00723 2.66219 R7 2.81729 -0.00859 -0.01378 -0.01017 -0.02371 2.79358 R8 2.65522 -0.00215 -0.00137 -0.00588 -0.00734 2.64788 R9 2.83243 0.00174 0.00013 0.00534 0.00518 2.83761 R10 2.63463 -0.00019 0.00130 0.00133 0.00260 2.63724 R11 2.05961 -0.00025 0.00008 -0.00092 -0.00085 2.05876 R12 2.05673 0.00005 0.00095 -0.00028 0.00066 2.05739 R13 2.10439 -0.00340 -0.01662 -0.00430 -0.02092 2.08347 R14 3.38470 0.01502 0.04099 0.02182 0.06300 3.44770 R15 2.13106 -0.00600 -0.01753 -0.01477 -0.03230 2.09876 R16 2.09538 0.00088 0.00235 0.00317 0.00553 2.10091 R17 2.70923 -0.00313 0.00661 -0.01012 -0.00368 2.70555 R18 2.09846 -0.00021 -0.00044 -0.00006 -0.00050 2.09796 R19 2.76691 -0.00179 0.00306 -0.00409 -0.00103 2.76589 R20 3.21162 -0.00016 -0.06417 0.03383 -0.03029 3.18133 A1 2.09894 -0.00010 0.00145 -0.00098 0.00053 2.09947 A2 2.09830 -0.00036 -0.00248 -0.00201 -0.00452 2.09378 A3 2.08594 0.00046 0.00103 0.00299 0.00399 2.08994 A4 2.09319 -0.00005 -0.00259 0.00111 -0.00147 2.09172 A5 2.10000 -0.00034 0.00148 -0.00395 -0.00251 2.09750 A6 2.08986 0.00038 0.00121 0.00289 0.00407 2.09393 A7 2.09149 0.00044 0.00316 -0.00168 0.00112 2.09261 A8 2.11714 0.00008 0.01017 0.00420 0.01418 2.13132 A9 2.07265 -0.00044 -0.01127 -0.00059 -0.01340 2.05925 A10 2.09137 -0.00085 0.00020 -0.00114 -0.00050 2.09088 A11 2.08324 0.00238 -0.00800 0.00464 -0.00470 2.07854 A12 2.10856 -0.00153 0.00785 -0.00345 0.00519 2.11374 A13 2.09630 0.00037 -0.00272 0.00192 -0.00101 2.09529 A14 2.09136 -0.00006 0.00242 0.00014 0.00266 2.09403 A15 2.09552 -0.00031 0.00031 -0.00206 -0.00165 2.09387 A16 2.09490 0.00019 0.00070 0.00085 0.00148 2.09638 A17 2.08823 0.00029 0.00139 0.00192 0.00334 2.09157 A18 2.10006 -0.00048 -0.00209 -0.00277 -0.00482 2.09523 A19 1.99264 -0.00069 0.01286 -0.00332 0.00961 2.00225 A20 1.91891 -0.00233 -0.01358 -0.01143 -0.02552 1.89339 A21 1.94247 -0.00109 -0.00623 -0.00162 -0.00778 1.93469 A22 1.91871 0.00167 0.00628 -0.00747 -0.00070 1.91801 A23 1.77642 0.00093 -0.00175 0.01907 0.01724 1.79365 A24 1.90951 0.00192 0.00357 0.00732 0.01040 1.91991 A25 1.97419 -0.00037 0.00221 -0.00638 -0.00382 1.97037 A26 1.99020 -0.00047 -0.01714 -0.00242 -0.02165 1.96855 A27 1.94854 -0.00055 0.00487 -0.00479 0.00055 1.94909 A28 1.77807 -0.00073 -0.00247 0.00391 0.00211 1.78018 A29 1.89772 0.00038 0.00544 0.00059 0.00584 1.90356 A30 1.86423 0.00189 0.00753 0.01077 0.01879 1.88301 A31 1.84075 0.00079 -0.02587 0.01162 -0.01394 1.82681 A32 1.74145 0.00044 0.00419 0.00079 0.00317 1.74462 A33 1.90180 -0.00190 0.02462 -0.02550 -0.00047 1.90133 A34 2.13819 -0.00093 0.00145 -0.00808 -0.00929 2.12890 D1 0.01799 -0.00032 -0.00765 -0.00504 -0.01274 0.00525 D2 -3.14094 -0.00050 -0.00228 -0.00242 -0.00491 3.13734 D3 -3.12595 -0.00007 -0.00738 -0.00256 -0.00990 -3.13585 D4 -0.00169 -0.00026 -0.00201 0.00006 -0.00207 -0.00376 D5 -0.00488 0.00032 -0.00015 0.00465 0.00459 -0.00029 D6 3.13549 0.00015 -0.00166 0.00402 0.00239 3.13788 D7 3.13904 0.00008 -0.00042 0.00220 0.00177 3.14081 D8 -0.00378 -0.00009 -0.00192 0.00157 -0.00043 -0.00421 D9 -0.01642 -0.00015 0.01192 -0.00008 0.01179 -0.00463 D10 -3.09099 -0.00167 -0.01770 -0.03409 -0.05234 3.13986 D11 -3.14077 0.00004 0.00658 -0.00262 0.00404 -3.13673 D12 0.06784 -0.00148 -0.02304 -0.03663 -0.06009 0.00775 D13 0.00180 0.00062 -0.00842 0.00558 -0.00272 -0.00092 D14 -3.13368 0.00042 -0.01536 -0.00207 -0.01690 3.13260 D15 3.07808 0.00212 0.02158 0.03891 0.05982 3.13790 D16 -0.05740 0.00192 0.01463 0.03126 0.04564 -0.01177 D17 0.07856 0.00146 -0.00311 0.02617 0.02323 0.10178 D18 2.24423 0.00133 0.00413 0.00481 0.00936 2.25359 D19 -1.92032 0.00145 -0.00490 0.00522 0.00050 -1.91983 D20 -2.99672 -0.00008 -0.03317 -0.00743 -0.04025 -3.03697 D21 -0.83104 -0.00021 -0.02592 -0.02879 -0.05411 -0.88516 D22 1.28758 -0.00009 -0.03496 -0.02838 -0.06298 1.22461 D23 0.01130 -0.00062 0.00069 -0.00599 -0.00542 0.00588 D24 -3.12780 -0.00030 0.00067 -0.00696 -0.00627 -3.13407 D25 -3.13649 -0.00040 0.00763 0.00180 0.00902 -3.12748 D26 0.00760 -0.00008 0.00760 0.00083 0.00817 0.01576 D27 2.81060 0.00067 0.03520 0.00198 0.03670 2.84730 D28 0.78945 0.00220 0.04880 0.00306 0.05122 0.84067 D29 -1.32541 0.00048 0.04769 -0.00571 0.04196 -1.28344 D30 -0.32482 0.00046 0.02824 -0.00576 0.02235 -0.30247 D31 -2.34597 0.00199 0.04184 -0.00467 0.03686 -2.30911 D32 1.82236 0.00027 0.04073 -0.01345 0.02761 1.84997 D33 -0.00982 0.00015 0.00365 0.00088 0.00453 -0.00529 D34 3.13300 0.00032 0.00517 0.00152 0.00673 3.13973 D35 3.12926 -0.00017 0.00367 0.00186 0.00539 3.13465 D36 -0.01110 0.00000 0.00519 0.00249 0.00759 -0.00351 D37 2.89463 -0.00116 0.02230 -0.02154 0.00043 2.89506 D38 0.92335 0.00049 0.00185 0.00220 0.00399 0.92734 D39 -1.18056 -0.00252 0.03362 -0.03942 -0.00586 -1.18642 D40 3.13134 -0.00087 0.01317 -0.01568 -0.00229 3.12905 D41 0.75639 0.00045 0.03663 -0.01690 0.01979 0.77618 D42 -1.21489 0.00210 0.01618 0.00684 0.02335 -1.19154 D43 -0.52127 -0.00083 -0.08416 -0.02608 -0.10988 -0.63115 D44 -2.65416 0.00036 -0.07595 -0.01961 -0.09543 -2.74958 D45 1.63978 -0.00044 -0.08365 -0.02585 -0.10987 1.52990 D46 -0.27706 0.00198 0.05914 0.02384 0.08286 -0.19421 D47 -2.20050 0.00151 0.07820 0.01860 0.09700 -2.10350 Item Value Threshold Converged? Maximum Force 0.015018 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.129826 0.001800 NO RMS Displacement 0.032238 0.001200 NO Predicted change in Energy=-1.506890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.140798 -0.652749 -0.086733 2 6 0 -4.750627 -0.706574 0.016060 3 6 0 -4.008935 0.482894 0.088403 4 6 0 -4.670331 1.726200 0.051323 5 6 0 -6.066533 1.769178 -0.058811 6 6 0 -6.799229 0.583236 -0.124398 7 1 0 -2.065454 -0.510051 0.120650 8 1 0 -6.718809 -1.574902 -0.137606 9 1 0 -4.241488 -1.667445 0.049153 10 6 0 -2.534888 0.484346 0.200415 11 6 0 -3.860053 2.987182 0.141731 12 1 0 -6.580469 2.729114 -0.094826 13 1 0 -7.884205 0.616680 -0.208222 14 1 0 -4.421966 3.887104 -0.190520 15 16 0 -1.858637 1.594591 -1.079677 16 8 0 -0.464793 1.807378 -0.687028 17 8 0 -2.738818 2.990935 -0.748564 18 1 0 -3.479102 3.156895 1.170614 19 1 0 -2.215326 0.826575 1.207506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395006 0.000000 3 C 2.421818 1.403629 0.000000 4 C 2.800130 2.434353 1.408768 0.000000 5 C 2.423226 2.804739 2.431031 1.401198 0.000000 6 C 1.400931 2.424894 2.800196 2.422695 1.395566 7 H 4.083112 2.694385 2.182681 3.433804 4.608224 8 H 1.089518 2.156699 3.410136 3.889631 3.408011 9 H 2.157650 1.087930 2.163234 3.420633 3.892663 10 C 3.791838 2.522256 1.478298 2.474783 3.767030 11 C 4.301522 3.801676 2.509276 1.501599 2.528301 12 H 3.410333 3.894171 3.419337 2.162365 1.089451 13 H 2.160018 3.408902 3.888908 3.409894 2.157430 14 H 4.855453 4.610050 3.440499 2.188534 2.684690 15 S 4.936940 3.854815 2.687761 3.033497 4.333479 16 O 6.215273 5.018232 3.862187 4.270633 5.636986 17 O 5.028711 4.278270 2.933254 2.443383 3.611391 18 H 4.814451 4.228021 2.932948 2.172264 3.183088 19 H 4.390078 3.193405 2.141854 2.858869 4.162194 6 7 8 9 10 6 C 0.000000 7 H 4.864561 0.000000 8 H 2.159676 4.780619 0.000000 9 H 3.411411 2.465724 2.486074 0.000000 10 C 4.277838 1.102523 4.675464 2.750558 0.000000 11 C 3.806381 3.930861 5.391023 4.671147 2.832613 12 H 2.157203 5.560933 4.306451 4.982097 4.636041 13 H 1.088722 5.935953 2.483176 4.307302 5.366534 14 H 4.070786 4.998494 5.925521 5.562645 3.910582 15 S 5.132723 2.431682 5.878304 4.194414 1.824443 16 O 6.476122 2.930007 7.131227 5.184571 2.612137 17 O 4.761675 3.669586 6.087731 4.959322 2.687962 18 H 4.395910 4.067840 5.881925 5.011304 2.995888 19 H 4.779681 1.729245 5.278046 3.415735 1.110618 11 12 13 14 15 11 C 0.000000 12 H 2.742849 0.000000 13 H 4.683539 2.484947 0.000000 14 H 1.111754 2.451374 4.762676 0.000000 15 S 2.727052 4.955075 6.166296 3.552023 0.000000 16 O 3.688708 6.213034 7.529587 4.497888 1.463644 17 O 1.431715 3.905664 5.692457 1.986836 1.683488 18 H 1.110192 3.376805 5.268663 1.809663 3.182846 19 H 2.917058 4.936618 5.846753 4.023751 2.438910 16 17 18 19 16 O 0.000000 17 O 2.564329 0.000000 18 H 3.789207 2.063688 0.000000 19 H 2.759638 2.963902 2.651205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932223 -1.007959 -0.214789 2 6 0 -1.664926 -1.517501 0.068700 3 6 0 -0.593745 -0.639381 0.295967 4 6 0 -0.800994 0.752566 0.231469 5 6 0 -2.076431 1.253871 -0.060609 6 6 0 -3.139007 0.376100 -0.279825 7 1 0 0.894217 -2.217868 0.537729 8 1 0 -3.766215 -1.687753 -0.386218 9 1 0 -1.507263 -2.592592 0.122672 10 6 0 0.768686 -1.124424 0.602367 11 6 0 0.355081 1.675542 0.489160 12 1 0 -2.238471 2.329666 -0.118154 13 1 0 -4.130370 0.765700 -0.505052 14 1 0 0.170402 2.711032 0.129089 15 16 0 1.943619 -0.297115 -0.521770 16 8 0 3.260463 -0.556691 0.062008 17 8 0 1.529881 1.310820 -0.243392 18 1 0 0.621396 1.708281 1.566439 19 1 0 1.036989 -0.908537 1.658245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3598569 0.6999266 0.5716928 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 340.8387577297 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001828 0.000008 0.002113 Ang= -0.32 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) = -0.759702269225E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156299 0.000521311 -0.000016798 2 6 0.000823096 0.000627622 0.000149077 3 6 -0.001399467 -0.000315540 -0.000433278 4 6 -0.001186991 0.000125272 0.000062270 5 6 0.001100423 0.000669390 -0.000038517 6 6 -0.000192007 -0.001239678 -0.000117821 7 1 -0.000776672 -0.001452387 -0.002047718 8 1 0.000112645 -0.000063964 -0.000024206 9 1 -0.000031748 -0.000207753 -0.000173729 10 6 -0.000179323 -0.003453334 0.005246366 11 6 0.002306755 0.001333354 0.000613026 12 1 -0.000129870 -0.000014651 0.000041731 13 1 -0.000011210 0.000112494 0.000068680 14 1 0.000469104 -0.000331908 0.000457321 15 16 0.007851622 -0.001203099 -0.002324809 16 8 -0.001673089 0.000768283 -0.000231333 17 8 -0.005990951 0.003994769 -0.001590684 18 1 -0.000302945 -0.000502484 -0.000594233 19 1 0.000366927 0.000632305 0.000954655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007851622 RMS 0.001838293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005034311 RMS 0.000908943 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -1.75D-03 DEPred=-1.51D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.0363D+00 9.0652D-01 Trust test= 1.16D+00 RLast= 3.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.01769 0.01827 0.01961 0.02018 Eigenvalues --- 0.02029 0.02123 0.02154 0.02205 0.02292 Eigenvalues --- 0.05501 0.05702 0.07182 0.07799 0.08498 Eigenvalues --- 0.09741 0.11347 0.12421 0.12479 0.13582 Eigenvalues --- 0.15825 0.15999 0.16009 0.16011 0.16156 Eigenvalues --- 0.19990 0.21939 0.22009 0.22465 0.23733 Eigenvalues --- 0.24475 0.33074 0.33653 0.33673 0.33683 Eigenvalues --- 0.33773 0.36580 0.36907 0.37226 0.38875 Eigenvalues --- 0.39622 0.40323 0.41864 0.44242 0.47333 Eigenvalues --- 0.48503 0.48875 0.49778 0.59703 0.70499 Eigenvalues --- 1.21323 RFO step: Lambda=-3.50292138D-04 EMin= 1.20161706D-02 Quartic linear search produced a step of 0.27876. Iteration 1 RMS(Cart)= 0.01412471 RMS(Int)= 0.00026292 Iteration 2 RMS(Cart)= 0.00023862 RMS(Int)= 0.00017529 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63618 0.00072 0.00098 0.00173 0.00274 2.63892 R2 2.64738 -0.00066 -0.00180 -0.00074 -0.00252 2.64486 R3 2.05889 0.00000 0.00003 0.00001 0.00004 2.05894 R4 2.65247 -0.00029 -0.00215 -0.00152 -0.00366 2.64881 R5 2.05589 0.00016 -0.00055 0.00029 -0.00026 2.05563 R6 2.66219 0.00105 0.00202 0.00145 0.00345 2.66564 R7 2.79358 0.00162 -0.00661 0.00391 -0.00260 2.79098 R8 2.64788 -0.00043 -0.00205 -0.00045 -0.00253 2.64535 R9 2.83761 0.00095 0.00144 0.00174 0.00309 2.84070 R10 2.63724 0.00074 0.00073 0.00195 0.00267 2.63990 R11 2.05876 0.00005 -0.00024 0.00029 0.00005 2.05882 R12 2.05739 0.00001 0.00018 0.00017 0.00035 2.05774 R13 2.08347 0.00113 -0.00583 0.00227 -0.00356 2.07990 R14 3.44770 0.00498 0.01756 0.00655 0.02413 3.47182 R15 2.09876 0.00117 -0.00900 0.00199 -0.00701 2.09175 R16 2.10091 -0.00064 0.00154 -0.00114 0.00040 2.10131 R17 2.70555 -0.00091 -0.00102 -0.00343 -0.00448 2.70107 R18 2.09796 -0.00073 -0.00014 -0.00142 -0.00156 2.09639 R19 2.76589 -0.00154 -0.00029 -0.00158 -0.00186 2.76402 R20 3.18133 0.00503 -0.00844 0.01381 0.00536 3.18669 A1 2.09947 -0.00005 0.00015 -0.00004 0.00013 2.09960 A2 2.09378 -0.00011 -0.00126 -0.00112 -0.00239 2.09139 A3 2.08994 0.00016 0.00111 0.00116 0.00226 2.09220 A4 2.09172 0.00020 -0.00041 0.00087 0.00046 2.09217 A5 2.09750 -0.00025 -0.00070 -0.00124 -0.00195 2.09555 A6 2.09393 0.00004 0.00113 0.00038 0.00151 2.09544 A7 2.09261 -0.00017 0.00031 -0.00078 -0.00058 2.09203 A8 2.13132 -0.00006 0.00395 -0.00033 0.00358 2.13490 A9 2.05925 0.00023 -0.00374 0.00111 -0.00313 2.05612 A10 2.09088 -0.00019 -0.00014 0.00043 0.00044 2.09132 A11 2.07854 0.00092 -0.00131 0.00011 -0.00168 2.07686 A12 2.11374 -0.00073 0.00145 -0.00052 0.00123 2.11497 A13 2.09529 0.00024 -0.00028 0.00011 -0.00024 2.09504 A14 2.09403 0.00000 0.00074 0.00104 0.00182 2.09584 A15 2.09387 -0.00024 -0.00046 -0.00115 -0.00157 2.09230 A16 2.09638 -0.00004 0.00041 -0.00059 -0.00019 2.09619 A17 2.09157 0.00014 0.00093 0.00128 0.00222 2.09379 A18 2.09523 -0.00010 -0.00134 -0.00070 -0.00203 2.09320 A19 2.00225 -0.00001 0.00268 -0.00174 0.00091 2.00316 A20 1.89339 -0.00087 -0.00711 -0.00407 -0.01132 1.88207 A21 1.93469 -0.00014 -0.00217 0.00008 -0.00212 1.93257 A22 1.91801 0.00019 -0.00020 -0.00478 -0.00487 1.91313 A23 1.79365 0.00079 0.00480 0.01014 0.01492 1.80858 A24 1.91991 0.00014 0.00290 0.00103 0.00375 1.92366 A25 1.97037 -0.00018 -0.00107 -0.00013 -0.00100 1.96937 A26 1.96855 0.00016 -0.00603 -0.00035 -0.00713 1.96142 A27 1.94909 -0.00001 0.00015 -0.00101 -0.00072 1.94837 A28 1.78018 -0.00042 0.00059 0.00000 0.00077 1.78096 A29 1.90356 0.00002 0.00163 -0.00020 0.00136 1.90492 A30 1.88301 0.00043 0.00524 0.00188 0.00735 1.89036 A31 1.82681 0.00117 -0.00388 0.00612 0.00234 1.82915 A32 1.74462 -0.00006 0.00088 0.00347 0.00370 1.74832 A33 1.90133 -0.00004 -0.00013 -0.00517 -0.00515 1.89618 A34 2.12890 -0.00032 -0.00259 -0.00535 -0.00879 2.12011 D1 0.00525 -0.00001 -0.00355 0.00005 -0.00352 0.00173 D2 3.13734 -0.00010 -0.00137 0.00119 -0.00026 3.13707 D3 -3.13585 0.00006 -0.00276 -0.00003 -0.00278 -3.13863 D4 -0.00376 -0.00004 -0.00058 0.00111 0.00048 -0.00328 D5 -0.00029 0.00013 0.00128 0.00230 0.00362 0.00332 D6 3.13788 0.00007 0.00067 0.00230 0.00298 3.14085 D7 3.14081 0.00007 0.00049 0.00238 0.00287 -3.13951 D8 -0.00421 0.00000 -0.00012 0.00238 0.00223 -0.00198 D9 -0.00463 -0.00022 0.00329 -0.00396 -0.00071 -0.00533 D10 3.13986 -0.00043 -0.01459 -0.00674 -0.02153 3.11833 D11 -3.13673 -0.00012 0.00113 -0.00509 -0.00395 -3.14068 D12 0.00775 -0.00033 -0.01675 -0.00787 -0.02477 -0.01701 D13 -0.00092 0.00033 -0.00076 0.00553 0.00484 0.00392 D14 3.13260 0.00051 -0.00471 0.00881 0.00429 3.13689 D15 3.13790 0.00052 0.01667 0.00820 0.02474 -3.12054 D16 -0.01177 0.00070 0.01272 0.01147 0.02419 0.01242 D17 0.10178 0.00079 0.00647 0.00678 0.01332 0.11510 D18 2.25359 0.00035 0.00261 -0.00381 -0.00100 2.25260 D19 -1.91983 -0.00012 0.00014 -0.00510 -0.00488 -1.92471 D20 -3.03697 0.00059 -0.01122 0.00405 -0.00709 -3.04406 D21 -0.88516 0.00015 -0.01508 -0.00653 -0.02141 -0.90657 D22 1.22461 -0.00032 -0.01756 -0.00783 -0.02530 1.19931 D23 0.00588 -0.00020 -0.00151 -0.00320 -0.00477 0.00111 D24 -3.13407 -0.00007 -0.00175 -0.00249 -0.00424 -3.13831 D25 -3.12748 -0.00040 0.00251 -0.00655 -0.00418 -3.13166 D26 0.01576 -0.00027 0.00228 -0.00584 -0.00366 0.01211 D27 2.84730 0.00015 0.01023 0.00427 0.01438 2.86168 D28 0.84067 0.00069 0.01428 0.00458 0.01875 0.85942 D29 -1.28344 0.00003 0.01170 0.00312 0.01487 -1.26857 D30 -0.30247 0.00033 0.00623 0.00759 0.01382 -0.28866 D31 -2.30911 0.00088 0.01028 0.00791 0.01818 -2.29092 D32 1.84997 0.00022 0.00770 0.00645 0.01430 1.86427 D33 -0.00529 -0.00002 0.00126 -0.00071 0.00056 -0.00473 D34 3.13973 0.00004 0.00188 -0.00071 0.00119 3.14092 D35 3.13465 -0.00016 0.00150 -0.00141 0.00004 3.13469 D36 -0.00351 -0.00009 0.00211 -0.00141 0.00067 -0.00284 D37 2.89506 -0.00087 0.00012 -0.01053 -0.01058 2.88448 D38 0.92734 -0.00116 0.00111 -0.00804 -0.00707 0.92027 D39 -1.18642 -0.00136 -0.00163 -0.01878 -0.02038 -1.20680 D40 3.12905 -0.00165 -0.00064 -0.01629 -0.01687 3.11218 D41 0.77618 -0.00024 0.00552 -0.00870 -0.00316 0.77302 D42 -1.19154 -0.00052 0.00651 -0.00621 0.00035 -1.19118 D43 -0.63115 -0.00101 -0.03063 -0.02001 -0.05042 -0.68157 D44 -2.74958 -0.00062 -0.02660 -0.01968 -0.04612 -2.79571 D45 1.52990 -0.00061 -0.03063 -0.02017 -0.05084 1.47906 D46 -0.19421 0.00129 0.02310 0.01904 0.04206 -0.15215 D47 -2.10350 0.00004 0.02704 0.01240 0.03950 -2.06400 Item Value Threshold Converged? Maximum Force 0.005034 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.063166 0.001800 NO RMS Displacement 0.014197 0.001200 NO Predicted change in Energy=-2.678672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.142296 -0.652172 -0.091218 2 6 0 -4.750497 -0.708243 0.007989 3 6 0 -4.007444 0.478029 0.081240 4 6 0 -4.668136 1.723885 0.047940 5 6 0 -6.063580 1.769412 -0.053393 6 6 0 -6.798924 0.583502 -0.119948 7 1 0 -2.064255 -0.509653 0.140095 8 1 0 -6.719353 -1.574766 -0.145316 9 1 0 -4.244336 -1.670739 0.034252 10 6 0 -2.536707 0.481505 0.216226 11 6 0 -3.852572 2.983715 0.133959 12 1 0 -6.577976 2.729366 -0.082547 13 1 0 -7.884380 0.620920 -0.198113 14 1 0 -4.419239 3.887013 -0.181332 15 16 0 -1.855293 1.590743 -1.080156 16 8 0 -0.470709 1.832330 -0.675270 17 8 0 -2.755278 2.985306 -0.781990 18 1 0 -3.453186 3.143348 1.156552 19 1 0 -2.236300 0.837086 1.220498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396456 0.000000 3 C 2.421712 1.401690 0.000000 4 C 2.799671 2.433850 1.410596 0.000000 5 C 2.423158 2.804769 2.431768 1.399859 0.000000 6 C 1.399599 2.425083 2.800708 2.422585 1.396977 7 H 4.087082 2.696811 2.180587 3.431818 4.607187 8 H 1.089542 2.156561 3.408775 3.889207 3.409108 9 H 2.157655 1.087790 2.162297 3.421003 3.892553 10 C 3.792099 2.521851 1.476922 2.472815 3.764337 11 C 4.302699 3.801670 2.511022 1.503236 2.529464 12 H 3.409500 3.894230 3.420962 2.162293 1.089479 13 H 2.160335 3.410333 3.889613 3.409003 2.157612 14 H 4.856052 4.611068 3.443791 2.189438 2.684112 15 S 4.938326 3.853778 2.686769 3.033548 4.335418 16 O 6.219386 5.023738 3.861985 4.260656 5.627690 17 O 5.017998 4.271682 2.932495 2.437005 3.599182 18 H 4.816037 4.223384 2.927017 2.172557 3.188389 19 H 4.381244 3.190519 2.136301 2.841677 4.140061 6 7 8 9 10 6 C 0.000000 7 H 4.866179 0.000000 8 H 2.159883 4.783917 0.000000 9 H 3.410469 2.472261 2.483378 0.000000 10 C 4.276670 1.100637 4.674772 2.753409 0.000000 11 C 3.808738 3.924505 5.392233 4.671976 2.828307 12 H 2.157533 5.560080 4.306910 4.982012 4.634004 13 H 1.088910 5.938555 2.486184 4.307623 5.365512 14 H 4.071837 4.997993 5.926453 5.564681 3.911453 15 S 5.135759 2.438102 5.878218 4.193649 1.837209 16 O 6.474122 2.947727 7.136855 5.197612 2.624469 17 O 4.749530 3.680013 6.075648 4.956036 2.704298 18 H 4.401844 4.038159 5.884157 5.006087 2.968089 19 H 4.762210 1.735101 5.270697 3.424700 1.106908 11 12 13 14 15 11 C 0.000000 12 H 2.745796 0.000000 13 H 4.684928 2.483061 0.000000 14 H 1.111965 2.451541 4.761811 0.000000 15 S 2.720951 4.959377 6.169963 3.557325 0.000000 16 O 3.662996 6.201186 7.527132 4.478458 1.462658 17 O 1.429342 3.894579 5.677933 1.985606 1.686322 18 H 1.109364 3.386896 5.275722 1.810036 3.157009 19 H 2.898434 4.912108 5.827521 4.004048 2.450749 16 17 18 19 16 O 0.000000 17 O 2.561250 0.000000 18 H 3.737581 2.066398 0.000000 19 H 2.775203 2.982305 2.608399 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.934777 -0.999903 -0.221309 2 6 0 -1.667304 -1.515991 0.056636 3 6 0 -0.594118 -0.644609 0.288372 4 6 0 -0.797375 0.750187 0.233506 5 6 0 -2.071415 1.257556 -0.047571 6 6 0 -3.138226 0.383915 -0.271647 7 1 0 0.888106 -2.222386 0.550272 8 1 0 -3.769045 -1.677893 -0.398584 9 1 0 -1.514332 -2.592138 0.098996 10 6 0 0.761586 -1.130974 0.615195 11 6 0 0.365885 1.666771 0.491225 12 1 0 -2.232505 2.334059 -0.094005 13 1 0 -4.128681 0.780461 -0.489530 14 1 0 0.177734 2.708787 0.151712 15 16 0 1.945105 -0.304237 -0.521082 16 8 0 3.260464 -0.538879 0.074018 17 8 0 1.520434 1.308534 -0.271469 18 1 0 0.647067 1.678946 1.564293 19 1 0 1.017255 -0.900994 1.667330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3620344 0.6999746 0.5723385 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 340.8754770082 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000479 -0.000054 0.000581 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763593334621E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605755 0.000187454 -0.000061903 2 6 -0.000001233 -0.000069965 -0.000487245 3 6 -0.002533405 0.001105534 0.001144217 4 6 -0.000919062 0.000197821 0.000299581 5 6 0.000709709 0.000302924 -0.000373028 6 6 -0.000189427 -0.000610016 -0.000164068 7 1 -0.000226190 -0.001690383 -0.001651651 8 1 0.000001615 0.000031143 0.000023515 9 1 0.000058021 -0.000270564 -0.000004287 10 6 0.000918457 -0.000642247 0.000028392 11 6 0.000367611 0.000815205 0.000703365 12 1 -0.000037599 -0.000008655 0.000019242 13 1 0.000091676 -0.000017820 0.000105143 14 1 0.000496871 -0.000348215 0.000593483 15 16 0.006364609 -0.002196768 0.000622742 16 8 -0.001276909 0.000320005 -0.000128150 17 8 -0.004479322 0.002345565 -0.002046318 18 1 -0.000140339 -0.000250208 -0.000393376 19 1 0.001400671 0.000799190 0.001770346 ------------------------------------------------------------------- Cartesian Forces: Max 0.006364609 RMS 0.001350407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004067894 RMS 0.000713981 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -3.89D-04 DEPred=-2.68D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.0363D+00 4.0503D-01 Trust test= 1.45D+00 RLast= 1.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00872 0.01792 0.01844 0.01966 0.02018 Eigenvalues --- 0.02029 0.02123 0.02154 0.02205 0.02294 Eigenvalues --- 0.04939 0.05719 0.06323 0.07806 0.08286 Eigenvalues --- 0.09643 0.11666 0.12378 0.12429 0.13544 Eigenvalues --- 0.15824 0.15999 0.16009 0.16013 0.16128 Eigenvalues --- 0.20049 0.21929 0.22011 0.22530 0.23769 Eigenvalues --- 0.24811 0.33625 0.33668 0.33673 0.33684 Eigenvalues --- 0.34384 0.36416 0.37217 0.37242 0.39307 Eigenvalues --- 0.39723 0.41291 0.41753 0.43931 0.47754 Eigenvalues --- 0.48515 0.48982 0.51942 0.58982 0.69199 Eigenvalues --- 1.21113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.12902292D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.90060 -0.90060 Iteration 1 RMS(Cart)= 0.01615137 RMS(Int)= 0.00038550 Iteration 2 RMS(Cart)= 0.00039381 RMS(Int)= 0.00018984 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63892 0.00037 0.00247 0.00030 0.00280 2.64172 R2 2.64486 -0.00040 -0.00227 -0.00124 -0.00345 2.64141 R3 2.05894 -0.00003 0.00004 -0.00017 -0.00013 2.05880 R4 2.64881 0.00058 -0.00330 0.00060 -0.00272 2.64609 R5 2.05563 0.00027 -0.00024 0.00057 0.00034 2.05596 R6 2.66564 0.00036 0.00311 -0.00051 0.00261 2.66825 R7 2.79098 0.00310 -0.00234 0.00441 0.00219 2.79317 R8 2.64535 -0.00032 -0.00228 -0.00155 -0.00387 2.64148 R9 2.84070 0.00019 0.00278 -0.00060 0.00212 2.84283 R10 2.63990 0.00043 0.00240 0.00029 0.00271 2.64261 R11 2.05882 0.00001 0.00005 -0.00017 -0.00012 2.05870 R12 2.05774 -0.00010 0.00032 -0.00045 -0.00013 2.05761 R13 2.07990 0.00154 -0.00321 0.00225 -0.00096 2.07894 R14 3.47182 0.00107 0.02173 0.00176 0.02354 3.49536 R15 2.09175 0.00224 -0.00632 0.00427 -0.00205 2.08971 R16 2.10131 -0.00070 0.00036 -0.00154 -0.00118 2.10013 R17 2.70107 0.00038 -0.00404 0.00039 -0.00374 2.69733 R18 2.09639 -0.00045 -0.00141 -0.00069 -0.00210 2.09429 R19 2.76402 -0.00119 -0.00168 -0.00102 -0.00270 2.76133 R20 3.18669 0.00407 0.00482 0.00477 0.00953 3.19621 A1 2.09960 -0.00006 0.00011 -0.00016 -0.00002 2.09958 A2 2.09139 0.00005 -0.00215 0.00012 -0.00205 2.08934 A3 2.09220 0.00002 0.00204 0.00005 0.00207 2.09427 A4 2.09217 0.00010 0.00041 -0.00001 0.00035 2.09253 A5 2.09555 -0.00013 -0.00175 -0.00058 -0.00231 2.09324 A6 2.09544 0.00003 0.00136 0.00058 0.00196 2.09740 A7 2.09203 -0.00026 -0.00052 -0.00047 -0.00103 2.09100 A8 2.13490 -0.00017 0.00323 -0.00112 0.00228 2.13718 A9 2.05612 0.00044 -0.00282 0.00172 -0.00144 2.05468 A10 2.09132 0.00000 0.00040 0.00041 0.00091 2.09223 A11 2.07686 0.00026 -0.00151 -0.00122 -0.00320 2.07366 A12 2.11497 -0.00026 0.00111 0.00087 0.00232 2.11730 A13 2.09504 0.00020 -0.00022 0.00013 -0.00018 2.09486 A14 2.09584 -0.00006 0.00164 0.00012 0.00180 2.09764 A15 2.09230 -0.00014 -0.00142 -0.00025 -0.00162 2.09068 A16 2.09619 0.00002 -0.00017 0.00009 -0.00008 2.09611 A17 2.09379 -0.00002 0.00200 -0.00006 0.00194 2.09573 A18 2.09320 0.00000 -0.00183 -0.00003 -0.00186 2.09134 A19 2.00316 -0.00001 0.00082 -0.00194 -0.00117 2.00199 A20 1.88207 -0.00006 -0.01020 0.00137 -0.00896 1.87311 A21 1.93257 0.00012 -0.00191 0.00009 -0.00192 1.93065 A22 1.91313 -0.00023 -0.00439 -0.00341 -0.00779 1.90534 A23 1.80858 0.00051 0.01344 0.00537 0.01881 1.82739 A24 1.92366 -0.00034 0.00338 -0.00156 0.00172 1.92538 A25 1.96937 -0.00011 -0.00090 0.00087 0.00023 1.96959 A26 1.96142 0.00009 -0.00643 -0.00248 -0.00975 1.95167 A27 1.94837 0.00015 -0.00065 0.00043 -0.00009 1.94828 A28 1.78096 -0.00003 0.00070 0.00067 0.00161 1.78256 A29 1.90492 -0.00013 0.00122 -0.00123 -0.00007 1.90485 A30 1.89036 0.00001 0.00662 0.00179 0.00867 1.89904 A31 1.82915 0.00067 0.00211 0.00209 0.00427 1.83343 A32 1.74832 -0.00030 0.00333 0.00185 0.00446 1.75278 A33 1.89618 0.00061 -0.00464 0.00320 -0.00123 1.89495 A34 2.12011 0.00011 -0.00792 -0.00165 -0.01062 2.10948 D1 0.00173 0.00008 -0.00317 0.00211 -0.00105 0.00068 D2 3.13707 0.00004 -0.00024 0.00053 0.00026 3.13733 D3 -3.13863 0.00008 -0.00250 0.00210 -0.00039 -3.13902 D4 -0.00328 0.00003 0.00043 0.00051 0.00092 -0.00236 D5 0.00332 0.00003 0.00326 0.00094 0.00421 0.00753 D6 3.14085 0.00002 0.00268 0.00127 0.00395 -3.13838 D7 -3.13951 0.00004 0.00259 0.00095 0.00354 -3.13596 D8 -0.00198 0.00002 0.00201 0.00129 0.00329 0.00131 D9 -0.00533 -0.00015 -0.00064 -0.00380 -0.00446 -0.00980 D10 3.11833 0.00012 -0.01939 0.00488 -0.01459 3.10374 D11 -3.14068 -0.00010 -0.00355 -0.00221 -0.00576 3.13675 D12 -0.01701 0.00016 -0.02230 0.00647 -0.01589 -0.03290 D13 0.00392 0.00010 0.00436 0.00246 0.00686 0.01078 D14 3.13689 0.00033 0.00386 0.00966 0.01363 -3.13267 D15 -3.12054 -0.00015 0.02228 -0.00580 0.01648 -3.10407 D16 0.01242 0.00008 0.02178 0.00140 0.02325 0.03567 D17 0.11510 0.00031 0.01200 -0.00169 0.01033 0.12544 D18 2.25260 -0.00004 -0.00090 -0.00637 -0.00709 2.24551 D19 -1.92471 -0.00042 -0.00439 -0.00737 -0.01172 -1.93642 D20 -3.04406 0.00056 -0.00639 0.00679 0.00041 -3.04366 D21 -0.90657 0.00021 -0.01928 0.00211 -0.01701 -0.92358 D22 1.19931 -0.00017 -0.02278 0.00112 -0.02164 1.17767 D23 0.00111 0.00001 -0.00429 0.00058 -0.00373 -0.00262 D24 -3.13831 0.00002 -0.00382 -0.00007 -0.00388 3.14100 D25 -3.13166 -0.00022 -0.00377 -0.00677 -0.01065 3.14087 D26 0.01211 -0.00022 -0.00329 -0.00742 -0.01079 0.00132 D27 2.86168 0.00001 0.01295 0.00690 0.01974 2.88143 D28 0.85942 0.00006 0.01689 0.00711 0.02391 0.88332 D29 -1.26857 -0.00013 0.01339 0.00627 0.01975 -1.24883 D30 -0.28866 0.00024 0.01244 0.01420 0.02661 -0.26205 D31 -2.29092 0.00030 0.01637 0.01442 0.03077 -2.26015 D32 1.86427 0.00010 0.01288 0.01357 0.02661 1.89088 D33 -0.00473 -0.00008 0.00050 -0.00228 -0.00179 -0.00652 D34 3.14092 -0.00006 0.00107 -0.00262 -0.00154 3.13938 D35 3.13469 -0.00009 0.00003 -0.00163 -0.00164 3.13304 D36 -0.00284 -0.00007 0.00060 -0.00197 -0.00140 -0.00424 D37 2.88448 -0.00064 -0.00953 -0.00863 -0.01839 2.86609 D38 0.92027 -0.00139 -0.00636 -0.01338 -0.02000 0.90028 D39 -1.20680 -0.00084 -0.01836 -0.01234 -0.03066 -1.23746 D40 3.11218 -0.00159 -0.01519 -0.01709 -0.03227 3.07991 D41 0.77302 -0.00054 -0.00285 -0.00866 -0.01152 0.76150 D42 -1.19118 -0.00129 0.00032 -0.01341 -0.01313 -1.20431 D43 -0.68157 -0.00087 -0.04541 -0.02093 -0.06607 -0.74764 D44 -2.79571 -0.00077 -0.04154 -0.02114 -0.06248 -2.85819 D45 1.47906 -0.00061 -0.04579 -0.02077 -0.06658 1.41248 D46 -0.15215 0.00096 0.03788 0.02120 0.05891 -0.09324 D47 -2.06400 0.00017 0.03558 0.01713 0.05271 -2.01129 Item Value Threshold Converged? Maximum Force 0.004068 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.080422 0.001800 NO RMS Displacement 0.016268 0.001200 NO Predicted change in Energy=-2.317458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.144332 -0.650987 -0.097134 2 6 0 -4.751077 -0.709141 0.001317 3 6 0 -4.007116 0.474430 0.081241 4 6 0 -4.667590 1.722017 0.050007 5 6 0 -6.061181 1.769837 -0.047450 6 6 0 -6.798902 0.583885 -0.117013 7 1 0 -2.063862 -0.511756 0.155124 8 1 0 -6.720413 -1.573770 -0.156721 9 1 0 -4.247952 -1.673598 0.020292 10 6 0 -2.536949 0.478326 0.233930 11 6 0 -3.845542 2.979638 0.125648 12 1 0 -6.576000 2.729637 -0.071394 13 1 0 -7.884465 0.624938 -0.190778 14 1 0 -4.416598 3.886768 -0.167755 15 16 0 -1.849912 1.585895 -1.078522 16 8 0 -0.477127 1.862440 -0.661175 17 8 0 -2.780425 2.975266 -0.824548 18 1 0 -3.420489 3.129527 1.138114 19 1 0 -2.250528 0.847236 1.236286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397939 0.000000 3 C 2.421998 1.400252 0.000000 4 C 2.798851 2.433078 1.411976 0.000000 5 C 2.422761 2.804297 2.431836 1.397813 0.000000 6 C 1.397772 2.424769 2.800956 2.421927 1.398411 7 H 4.090631 2.698842 2.180426 3.432229 4.607089 8 H 1.089471 2.156581 3.407892 3.888319 3.409726 9 H 2.157726 1.087968 2.162346 3.421576 3.892253 10 C 3.794492 2.523203 1.478080 2.473909 3.763959 11 C 4.302965 3.800334 2.510806 1.504359 2.530344 12 H 3.408169 3.893690 3.421757 2.161496 1.089416 13 H 2.159819 3.410980 3.889792 3.407322 2.157707 14 H 4.856055 4.611164 3.445828 2.190106 2.683379 15 S 4.940527 3.853570 2.689597 3.038324 4.339554 16 O 6.225165 5.031757 3.865045 4.252702 5.618443 17 O 4.999472 4.259152 2.929062 2.428348 3.580545 18 H 4.820523 4.218784 2.917302 2.172630 3.198058 19 H 4.380000 3.193776 2.135115 2.831022 4.125561 6 7 8 9 10 6 C 0.000000 7 H 4.867761 0.000000 8 H 2.159447 4.786292 0.000000 9 H 3.409168 2.477561 2.480798 0.000000 10 C 4.277681 1.100130 4.676011 2.757527 0.000000 11 C 3.810624 3.919832 5.392414 4.671792 2.825014 12 H 2.157781 5.560336 4.306674 4.981635 4.634173 13 H 1.088840 5.940635 2.488070 4.307209 5.366358 14 H 4.072712 4.998664 5.926648 5.566101 3.913043 15 S 5.140139 2.442908 5.878348 4.193124 1.849664 16 O 6.472686 2.969997 7.144272 5.214124 2.638153 17 O 4.729426 3.692228 6.055016 4.947659 2.722933 18 H 4.412404 4.008198 5.889575 5.000423 2.937185 19 H 4.752735 1.746601 5.270826 3.438452 1.105825 11 12 13 14 15 11 C 0.000000 12 H 2.748950 0.000000 13 H 4.685897 2.481147 0.000000 14 H 1.111340 2.451786 4.760899 0.000000 15 S 2.715710 4.965718 6.174735 3.565304 0.000000 16 O 3.635030 6.188386 7.524715 4.456546 1.461231 17 O 1.427363 3.877366 5.654815 1.984761 1.691363 18 H 1.108252 3.402950 5.288289 1.808574 3.124577 19 H 2.885260 4.895219 5.816114 3.987724 2.462609 16 17 18 19 16 O 0.000000 17 O 2.563251 0.000000 18 H 3.675095 2.070149 0.000000 19 H 2.788538 3.009375 2.566573 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936452 -0.992025 -0.230657 2 6 0 -1.669082 -1.514369 0.043501 3 6 0 -0.595270 -0.649138 0.286423 4 6 0 -0.795540 0.747840 0.241498 5 6 0 -2.066776 1.260550 -0.032310 6 6 0 -3.137008 0.390875 -0.264306 7 1 0 0.882595 -2.229782 0.554261 8 1 0 -3.770351 -1.667964 -0.416844 9 1 0 -1.520496 -2.591761 0.072148 10 6 0 0.756728 -1.139351 0.627761 11 6 0 0.376201 1.656744 0.494503 12 1 0 -2.227113 2.337523 -0.067654 13 1 0 -4.126307 0.793819 -0.475246 14 1 0 0.183951 2.705808 0.182127 15 16 0 1.948488 -0.311745 -0.519425 16 8 0 3.262301 -0.515294 0.086922 17 8 0 1.502788 1.306184 -0.308788 18 1 0 0.679769 1.644801 1.560302 19 1 0 1.004619 -0.898402 1.678162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3631313 0.6997870 0.5730355 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 340.8836645081 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000600 -0.000135 0.000275 Ang= -0.08 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) = -0.766853863811E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214725 -0.000471675 -0.000060111 2 6 -0.000426064 -0.000573348 -0.000679827 3 6 -0.001917450 0.001606598 0.002070130 4 6 -0.000003116 0.000227398 0.000311131 5 6 -0.000318403 0.000009676 -0.000493959 6 6 -0.000393357 0.000331143 -0.000140322 7 1 -0.000048567 -0.001234267 -0.000903077 8 1 -0.000094293 0.000043410 0.000038096 9 1 0.000111616 -0.000135011 0.000127707 10 6 0.000938703 0.002054997 -0.004059198 11 6 -0.001119233 0.000449753 0.000936592 12 1 -0.000000599 0.000061242 -0.000028254 13 1 0.000038951 -0.000093814 0.000062776 14 1 0.000327137 -0.000107852 0.000532453 15 16 0.003788594 -0.002489263 0.002826361 16 8 -0.000777128 0.000008707 0.000361756 17 8 -0.002372394 -0.000006082 -0.002232561 18 1 0.000130083 0.000023660 -0.000088495 19 1 0.001920793 0.000294726 0.001418802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004059198 RMS 0.001221167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002569740 RMS 0.000646439 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -3.26D-04 DEPred=-2.32D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 4.0363D+00 5.2187D-01 Trust test= 1.41D+00 RLast= 1.74D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00632 0.01824 0.01849 0.01979 0.02021 Eigenvalues --- 0.02027 0.02122 0.02153 0.02205 0.02293 Eigenvalues --- 0.04004 0.05807 0.06382 0.07812 0.08217 Eigenvalues --- 0.09676 0.12033 0.12334 0.12392 0.13225 Eigenvalues --- 0.15983 0.16001 0.16009 0.16011 0.16336 Eigenvalues --- 0.20077 0.21909 0.22010 0.22579 0.23809 Eigenvalues --- 0.25178 0.33517 0.33659 0.33674 0.33685 Eigenvalues --- 0.34043 0.36372 0.37222 0.37284 0.39133 Eigenvalues --- 0.39916 0.41493 0.42564 0.43537 0.46642 Eigenvalues --- 0.48502 0.48623 0.51116 0.64095 0.65851 Eigenvalues --- 1.20904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-8.71694953D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.89249 -3.28358 1.39110 Iteration 1 RMS(Cart)= 0.01632113 RMS(Int)= 0.00044095 Iteration 2 RMS(Cart)= 0.00051150 RMS(Int)= 0.00008472 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64172 0.00009 0.00149 0.00057 0.00204 2.64376 R2 2.64141 0.00042 -0.00303 0.00225 -0.00079 2.64061 R3 2.05880 0.00001 -0.00031 0.00036 0.00005 2.05885 R4 2.64609 0.00090 -0.00005 -0.00142 -0.00148 2.64462 R5 2.05596 0.00017 0.00100 -0.00041 0.00059 2.05655 R6 2.66825 -0.00003 0.00013 0.00060 0.00080 2.66905 R7 2.79317 0.00254 0.00776 -0.00091 0.00684 2.80001 R8 2.64148 0.00050 -0.00380 0.00263 -0.00115 2.64034 R9 2.84283 -0.00028 -0.00028 0.00039 0.00016 2.84298 R10 2.64261 0.00019 0.00142 0.00088 0.00232 2.64493 R11 2.05870 0.00005 -0.00030 0.00056 0.00027 2.05897 R12 2.05761 -0.00005 -0.00074 0.00064 -0.00010 2.05751 R13 2.07894 0.00115 0.00314 -0.00072 0.00242 2.08136 R14 3.49536 -0.00257 0.01098 -0.00020 0.01081 3.50617 R15 2.08971 0.00188 0.00588 -0.00134 0.00454 2.09425 R16 2.10013 -0.00040 -0.00279 -0.00017 -0.00296 2.09717 R17 2.69733 0.00133 -0.00084 0.00091 0.00000 2.69732 R18 2.09429 -0.00003 -0.00180 -0.00022 -0.00202 2.09227 R19 2.76133 -0.00063 -0.00251 -0.00077 -0.00329 2.75804 R20 3.19621 0.00218 0.01058 0.00061 0.01112 3.20733 A1 2.09958 0.00000 -0.00022 0.00026 0.00003 2.09961 A2 2.08934 0.00011 -0.00055 -0.00028 -0.00083 2.08851 A3 2.09427 -0.00010 0.00077 0.00002 0.00080 2.09506 A4 2.09253 0.00007 0.00004 0.00044 0.00046 2.09299 A5 2.09324 0.00001 -0.00167 0.00050 -0.00116 2.09208 A6 2.09740 -0.00008 0.00161 -0.00093 0.00069 2.09810 A7 2.09100 -0.00018 -0.00114 0.00034 -0.00072 2.09028 A8 2.13718 -0.00038 -0.00067 -0.00204 -0.00265 2.13453 A9 2.05468 0.00057 0.00163 0.00167 0.00354 2.05822 A10 2.09223 0.00011 0.00110 0.00004 0.00104 2.09327 A11 2.07366 -0.00038 -0.00373 -0.00090 -0.00454 2.06912 A12 2.11730 0.00027 0.00269 0.00087 0.00339 2.12068 A13 2.09486 0.00003 -0.00001 -0.00038 -0.00034 2.09452 A14 2.09764 -0.00004 0.00088 0.00036 0.00121 2.09885 A15 2.09068 0.00001 -0.00087 0.00002 -0.00087 2.08980 A16 2.09611 -0.00002 0.00011 -0.00067 -0.00053 2.09557 A17 2.09573 -0.00008 0.00058 0.00050 0.00107 2.09680 A18 2.09134 0.00011 -0.00069 0.00016 -0.00054 2.09080 A19 2.00199 -0.00013 -0.00347 -0.00210 -0.00542 1.99657 A20 1.87311 0.00079 -0.00121 0.00382 0.00254 1.87565 A21 1.93065 0.00032 -0.00068 -0.00122 -0.00182 1.92883 A22 1.90534 -0.00047 -0.00797 0.00013 -0.00774 1.89760 A23 1.82739 0.00009 0.01484 -0.00008 0.01475 1.84214 A24 1.92538 -0.00067 -0.00196 -0.00070 -0.00253 1.92285 A25 1.96959 0.00002 0.00183 0.00156 0.00335 1.97294 A26 1.95167 -0.00013 -0.00853 -0.00389 -0.01232 1.93935 A27 1.94828 0.00032 0.00083 0.00176 0.00260 1.95088 A28 1.78256 0.00040 0.00196 0.00138 0.00346 1.78602 A29 1.90485 -0.00023 -0.00202 -0.00049 -0.00251 1.90233 A30 1.89904 -0.00039 0.00619 -0.00043 0.00563 1.90467 A31 1.83343 -0.00013 0.00482 -0.00224 0.00258 1.83601 A32 1.75278 -0.00037 0.00331 0.00104 0.00408 1.75686 A33 1.89495 0.00092 0.00484 0.00371 0.00855 1.90350 A34 2.10948 0.00047 -0.00787 0.00054 -0.00775 2.10174 D1 0.00068 0.00012 0.00290 -0.00068 0.00225 0.00293 D2 3.13733 0.00016 0.00085 0.00027 0.00119 3.13852 D3 -3.13902 0.00004 0.00312 -0.00172 0.00139 -3.13762 D4 -0.00236 0.00008 0.00107 -0.00077 0.00034 -0.00203 D5 0.00753 -0.00008 0.00294 -0.00120 0.00172 0.00925 D6 -3.13838 -0.00005 0.00334 -0.00167 0.00165 -3.13672 D7 -3.13596 0.00001 0.00271 -0.00016 0.00257 -3.13339 D8 0.00131 0.00003 0.00312 -0.00062 0.00251 0.00382 D9 -0.00980 0.00000 -0.00746 0.00275 -0.00469 -0.01449 D10 3.10374 0.00054 0.00233 0.00163 0.00409 3.10783 D11 3.13675 -0.00004 -0.00541 0.00179 -0.00362 3.13312 D12 -0.03290 0.00050 0.00438 0.00066 0.00515 -0.02775 D13 0.01078 -0.00015 0.00625 -0.00297 0.00321 0.01399 D14 -3.13267 0.00004 0.01983 0.00139 0.02109 -3.11158 D15 -3.10407 -0.00066 -0.00323 -0.00183 -0.00509 -3.10916 D16 0.03567 -0.00046 0.01035 0.00252 0.01279 0.04846 D17 0.12544 -0.00019 0.00102 0.00222 0.00321 0.12865 D18 2.24551 -0.00030 -0.01203 0.00382 -0.00828 2.23723 D19 -1.93642 -0.00044 -0.01539 0.00463 -0.01085 -1.94727 D20 -3.04366 0.00033 0.01064 0.00110 0.01178 -3.03188 D21 -0.92358 0.00022 -0.00241 0.00270 0.00028 -0.92330 D22 1.17767 0.00008 -0.00577 0.00350 -0.00228 1.17538 D23 -0.00262 0.00019 -0.00044 0.00110 0.00074 -0.00189 D24 3.14100 0.00011 -0.00144 0.00328 0.00188 -3.14031 D25 3.14087 0.00000 -0.01433 -0.00336 -0.01768 3.12320 D26 0.00132 -0.00008 -0.01534 -0.00119 -0.01654 -0.01522 D27 2.88143 -0.00014 0.01735 0.00306 0.02036 2.90178 D28 0.88332 -0.00057 0.01916 0.00285 0.02186 0.90518 D29 -1.24883 -0.00019 0.01669 0.00494 0.02156 -1.22726 D30 -0.26205 0.00006 0.03113 0.00748 0.03853 -0.22352 D31 -2.26015 -0.00037 0.03294 0.00727 0.04004 -2.22012 D32 1.89088 0.00001 0.03047 0.00936 0.03974 1.93062 D33 -0.00652 -0.00008 -0.00416 0.00099 -0.00320 -0.00972 D34 3.13938 -0.00011 -0.00457 0.00145 -0.00314 3.13624 D35 3.13304 0.00000 -0.00316 -0.00118 -0.00433 3.12871 D36 -0.00424 -0.00002 -0.00357 -0.00072 -0.00427 -0.00851 D37 2.86609 -0.00046 -0.02007 -0.01122 -0.03121 2.83488 D38 0.90028 -0.00128 -0.02801 -0.01491 -0.04281 0.85747 D39 -1.23746 -0.00041 -0.02966 -0.01127 -0.04101 -1.27847 D40 3.07991 -0.00123 -0.03760 -0.01496 -0.05261 3.02731 D41 0.76150 -0.00094 -0.01740 -0.01168 -0.02909 0.73241 D42 -1.20431 -0.00176 -0.02534 -0.01537 -0.04068 -1.24500 D43 -0.74764 -0.00055 -0.05489 -0.01895 -0.07396 -0.82159 D44 -2.85819 -0.00075 -0.05409 -0.01972 -0.07393 -2.93212 D45 1.41248 -0.00052 -0.05528 -0.01965 -0.07502 1.33746 D46 -0.09324 0.00068 0.05299 0.02280 0.07581 -0.01742 D47 -2.01129 0.00068 0.04480 0.02365 0.06844 -1.94284 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.083922 0.001800 NO RMS Displacement 0.016413 0.001200 NO Predicted change in Energy=-8.771553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.145820 -0.649843 -0.100561 2 6 0 -4.751698 -0.707523 0.001147 3 6 0 -4.008818 0.475116 0.090662 4 6 0 -4.670305 1.722662 0.060103 5 6 0 -6.062910 1.771126 -0.042298 6 6 0 -6.801025 0.584271 -0.116770 7 1 0 -2.068367 -0.518745 0.150043 8 1 0 -6.720313 -1.573230 -0.166274 9 1 0 -4.248847 -1.672546 0.016024 10 6 0 -2.534902 0.474696 0.242366 11 6 0 -3.842146 2.977279 0.118713 12 1 0 -6.578455 2.730664 -0.067518 13 1 0 -7.886448 0.626000 -0.191443 14 1 0 -4.414623 3.888654 -0.151953 15 16 0 -1.839415 1.583835 -1.072383 16 8 0 -0.481349 1.890905 -0.634795 17 8 0 -2.811823 2.959947 -0.868957 18 1 0 -3.385470 3.121756 1.116926 19 1 0 -2.247729 0.845564 1.246437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399017 0.000000 3 C 2.422576 1.399470 0.000000 4 C 2.798524 2.432262 1.412399 0.000000 5 C 2.423089 2.804437 2.432410 1.397206 0.000000 6 C 1.397353 2.425362 2.802029 2.422228 1.399638 7 H 4.087250 2.694081 2.180971 3.435415 4.608349 8 H 1.089497 2.157064 3.407923 3.888018 3.410611 9 H 2.158244 1.088279 2.162322 3.421551 3.892699 10 C 3.797487 2.523888 1.481702 2.480037 3.769430 11 C 4.302442 3.797218 2.507864 1.504442 2.532295 12 H 3.408239 3.893955 3.422800 2.161803 1.089558 13 H 2.160052 3.412043 3.890806 3.407275 2.158437 14 H 4.857740 4.611062 3.446125 2.191315 2.685665 15 S 4.947613 3.858002 2.699674 3.052169 4.351329 16 O 6.231134 5.039060 3.869597 4.249534 5.614198 17 O 4.973585 4.239166 2.920283 2.418260 3.558964 18 H 4.829779 4.216031 2.906283 2.173739 3.215071 19 H 4.386999 3.198857 2.138804 2.836471 4.131962 6 7 8 9 10 6 C 0.000000 7 H 4.866815 0.000000 8 H 2.159578 4.780439 0.000000 9 H 3.409468 2.470570 2.480169 0.000000 10 C 4.282615 1.101410 4.677462 2.756717 0.000000 11 C 3.812729 3.920390 5.391863 4.668707 2.826145 12 H 2.158464 5.562993 4.307363 4.982200 4.640662 13 H 1.088789 5.939455 2.489401 4.307958 5.371232 14 H 4.076162 5.002128 5.928624 5.566205 3.917135 15 S 5.150718 2.442865 5.883133 4.194522 1.855386 16 O 6.474098 2.990152 7.151532 5.226451 2.644265 17 O 4.703547 3.700323 6.026587 4.930337 2.736457 18 H 4.430220 3.990348 5.900056 4.994271 2.914661 19 H 4.760159 1.759429 5.277340 3.443729 1.108229 11 12 13 14 15 11 C 0.000000 12 H 2.753705 0.000000 13 H 4.688399 2.481091 0.000000 14 H 1.109772 2.455655 4.764456 0.000000 15 S 2.715019 4.978300 6.185476 3.576461 0.000000 16 O 3.611501 6.180753 7.525426 4.437880 1.459492 17 O 1.427361 3.857771 5.626558 1.986343 1.697246 18 H 1.107184 3.427975 5.310314 1.804811 3.090075 19 H 2.891044 4.902578 5.823304 3.988899 2.467527 16 17 18 19 16 O 0.000000 17 O 2.574644 0.000000 18 H 3.607969 2.073400 0.000000 19 H 2.784218 3.043635 2.547995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936432 -0.988872 -0.238557 2 6 0 -1.668416 -1.513433 0.033873 3 6 0 -0.596703 -0.650952 0.290928 4 6 0 -0.797614 0.746661 0.256539 5 6 0 -2.067163 1.262046 -0.016970 6 6 0 -3.137924 0.393729 -0.258800 7 1 0 0.877814 -2.239939 0.530838 8 1 0 -3.768626 -1.664218 -0.434428 9 1 0 -1.520025 -2.591416 0.050688 10 6 0 0.757727 -1.149284 0.626524 11 6 0 0.381804 1.648810 0.498290 12 1 0 -2.227770 2.339311 -0.045971 13 1 0 -4.126847 0.799064 -0.466639 14 1 0 0.186448 2.704171 0.216076 15 16 0 1.957195 -0.315380 -0.517302 16 8 0 3.265142 -0.490256 0.106245 17 8 0 1.475847 1.303660 -0.351006 18 1 0 0.716291 1.613844 1.553160 19 1 0 1.007991 -0.914208 1.680221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3630476 0.6989303 0.5731659 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 340.8274584075 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000824 -0.000202 -0.000492 Ang= -0.11 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) = -0.770801160097E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 0.000727858 -0.000413925 -0.000013354 2 6 -0.001073278 -0.000964080 -0.000329580 3 6 0.000471993 0.001643627 0.001697279 4 6 0.000330665 0.000104968 -0.000166202 5 6 -0.000773499 -0.000576944 -0.000310272 6 6 0.000111945 0.000835089 0.000052841 7 1 -0.000199471 -0.000226536 -0.000108377 8 1 -0.000083583 0.000107935 0.000037152 9 1 0.000022334 0.000013870 0.000124706 10 6 -0.000471639 0.003673512 -0.004686484 11 6 -0.001099247 0.000154043 0.001091182 12 1 0.000128390 -0.000017010 0.000007457 13 1 0.000082393 -0.000116892 -0.000013778 14 1 -0.000030971 0.000241707 0.000156147 15 16 0.000245471 -0.001745471 0.002840437 16 8 -0.000105096 0.000252171 0.001212852 17 8 -0.000227184 -0.002346094 -0.001818306 18 1 0.000266288 0.000145846 0.000284782 19 1 0.001676630 -0.000765816 -0.000058482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686484 RMS 0.001140212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004200330 RMS 0.000615663 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -3.95D-04 DEPred=-8.77D-05 R= 4.50D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 4.0363D+00 6.4081D-01 Trust test= 4.50D+00 RLast= 2.14D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00369 0.01835 0.01839 0.01987 0.02022 Eigenvalues --- 0.02025 0.02122 0.02152 0.02205 0.02292 Eigenvalues --- 0.02965 0.05899 0.06561 0.07820 0.08164 Eigenvalues --- 0.09340 0.11796 0.12289 0.12526 0.13139 Eigenvalues --- 0.15981 0.16002 0.16010 0.16010 0.16892 Eigenvalues --- 0.19805 0.21885 0.22008 0.22552 0.23738 Eigenvalues --- 0.24802 0.32972 0.33653 0.33674 0.33684 Eigenvalues --- 0.33771 0.36528 0.37064 0.37228 0.38812 Eigenvalues --- 0.39850 0.40859 0.41958 0.44743 0.46917 Eigenvalues --- 0.48517 0.48557 0.50364 0.62629 0.79519 Eigenvalues --- 1.21369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-8.65463535D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41692 -1.81164 0.45229 -0.05757 Iteration 1 RMS(Cart)= 0.02592983 RMS(Int)= 0.00114027 Iteration 2 RMS(Cart)= 0.00122747 RMS(Int)= 0.00051759 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00051759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64376 -0.00053 0.00194 -0.00114 0.00084 2.64460 R2 2.64061 0.00032 0.00010 -0.00159 -0.00141 2.63920 R3 2.05885 -0.00005 0.00012 -0.00034 -0.00021 2.05864 R4 2.64462 0.00109 -0.00123 0.00189 0.00062 2.64524 R5 2.05655 0.00000 0.00069 -0.00010 0.00058 2.05713 R6 2.66905 -0.00049 0.00030 -0.00080 -0.00036 2.66869 R7 2.80001 0.00001 0.00868 -0.00163 0.00728 2.80729 R8 2.64034 0.00035 -0.00025 -0.00172 -0.00201 2.63833 R9 2.84298 -0.00050 -0.00044 -0.00070 -0.00115 2.84183 R10 2.64493 -0.00051 0.00237 -0.00153 0.00088 2.64581 R11 2.05897 -0.00008 0.00043 -0.00057 -0.00014 2.05882 R12 2.05751 -0.00009 -0.00007 -0.00046 -0.00052 2.05699 R13 2.08136 0.00013 0.00360 -0.00099 0.00261 2.08398 R14 3.50617 -0.00420 0.00742 -0.00003 0.00749 3.51366 R15 2.09425 0.00013 0.00684 -0.00218 0.00466 2.09891 R16 2.09717 0.00018 -0.00371 -0.00002 -0.00373 2.09343 R17 2.69732 0.00119 0.00121 0.00093 0.00189 2.69921 R18 2.09227 0.00039 -0.00212 0.00007 -0.00206 2.09022 R19 2.75804 0.00032 -0.00370 -0.00019 -0.00389 2.75415 R20 3.20733 -0.00058 0.01230 -0.00389 0.00815 3.21548 A1 2.09961 0.00002 0.00006 -0.00011 -0.00001 2.09959 A2 2.08851 0.00012 -0.00050 0.00043 -0.00009 2.08843 A3 2.09506 -0.00014 0.00044 -0.00032 0.00010 2.09516 A4 2.09299 -0.00007 0.00054 -0.00054 -0.00009 2.09290 A5 2.09208 0.00008 -0.00084 -0.00038 -0.00118 2.09091 A6 2.09810 0.00000 0.00029 0.00091 0.00125 2.09935 A7 2.09028 -0.00014 -0.00065 -0.00018 -0.00080 2.08948 A8 2.13453 -0.00018 -0.00445 0.00006 -0.00405 2.13049 A9 2.05822 0.00032 0.00540 0.00004 0.00497 2.06318 A10 2.09327 0.00007 0.00114 -0.00021 0.00099 2.09426 A11 2.06912 -0.00056 -0.00527 -0.00117 -0.00732 2.06179 A12 2.12068 0.00049 0.00396 0.00136 0.00573 2.12641 A13 2.09452 0.00002 -0.00042 0.00039 -0.00013 2.09439 A14 2.09885 -0.00012 0.00111 -0.00082 0.00034 2.09919 A15 2.08980 0.00010 -0.00069 0.00044 -0.00020 2.08960 A16 2.09557 0.00010 -0.00073 0.00067 -0.00002 2.09555 A17 2.09680 -0.00017 0.00088 -0.00064 0.00022 2.09703 A18 2.09080 0.00007 -0.00015 -0.00004 -0.00020 2.09060 A19 1.99657 -0.00023 -0.00716 -0.00092 -0.00776 1.98881 A20 1.87565 0.00121 0.00649 0.00601 0.01176 1.88741 A21 1.92883 0.00040 -0.00195 -0.00074 -0.00250 1.92633 A22 1.89760 -0.00044 -0.00817 -0.00106 -0.00870 1.88890 A23 1.84214 -0.00033 0.01434 -0.00140 0.01284 1.85498 A24 1.92285 -0.00070 -0.00405 -0.00221 -0.00628 1.91657 A25 1.97294 0.00007 0.00459 0.00105 0.00609 1.97902 A26 1.93935 -0.00035 -0.01401 -0.00696 -0.02250 1.91685 A27 1.95088 0.00029 0.00368 0.00223 0.00615 1.95703 A28 1.78602 0.00056 0.00431 0.00098 0.00613 1.79215 A29 1.90233 -0.00016 -0.00345 0.00033 -0.00327 1.89906 A30 1.90467 -0.00042 0.00498 0.00237 0.00755 1.91222 A31 1.83601 -0.00083 0.00211 -0.00518 -0.00280 1.83320 A32 1.75686 -0.00021 0.00423 0.00036 0.00192 1.75878 A33 1.90350 0.00047 0.01230 0.00496 0.01783 1.92132 A34 2.10174 0.00046 -0.00729 -0.00045 -0.01107 2.09066 D1 0.00293 0.00008 0.00340 -0.00037 0.00309 0.00602 D2 3.13852 0.00016 0.00157 -0.00125 0.00037 3.13889 D3 -3.13762 -0.00001 0.00197 0.00040 0.00240 -3.13522 D4 -0.00203 0.00007 0.00015 -0.00048 -0.00033 -0.00235 D5 0.00925 -0.00011 0.00098 0.00023 0.00122 0.01047 D6 -3.13672 -0.00007 0.00095 -0.00018 0.00072 -3.13601 D7 -3.13339 -0.00002 0.00241 -0.00055 0.00191 -3.13148 D8 0.00382 0.00001 0.00239 -0.00096 0.00141 0.00523 D9 -0.01449 0.00011 -0.00492 0.00133 -0.00366 -0.01814 D10 3.10783 0.00051 0.01032 -0.00378 0.00660 3.11443 D11 3.13312 0.00002 -0.00309 0.00222 -0.00091 3.13221 D12 -0.02775 0.00042 0.01215 -0.00289 0.00935 -0.01840 D13 0.01399 -0.00026 0.00212 -0.00216 -0.00005 0.01394 D14 -3.11158 -0.00024 0.02475 -0.00085 0.02398 -3.08759 D15 -3.10916 -0.00064 -0.01230 0.00273 -0.00982 -3.11897 D16 0.04846 -0.00061 0.01033 0.00404 0.01422 0.06268 D17 0.12865 -0.00039 0.00124 0.00568 0.00705 0.13570 D18 2.23723 -0.00022 -0.00899 0.00805 -0.00058 2.23665 D19 -1.94727 -0.00010 -0.01102 0.00865 -0.00243 -1.94970 D20 -3.03188 0.00000 0.01612 0.00066 0.01709 -3.01478 D21 -0.92330 0.00017 0.00589 0.00303 0.00947 -0.91383 D22 1.17538 0.00029 0.00385 0.00363 0.00761 1.18300 D23 -0.00189 0.00023 0.00224 0.00201 0.00434 0.00246 D24 -3.14031 0.00009 0.00394 -0.00071 0.00334 -3.13696 D25 3.12320 0.00020 -0.02109 0.00064 -0.02073 3.10247 D26 -0.01522 0.00006 -0.01939 -0.00208 -0.02173 -0.03695 D27 2.90178 -0.00022 0.02188 0.00347 0.02488 2.92667 D28 0.90518 -0.00075 0.02262 0.00607 0.02797 0.93315 D29 -1.22726 -0.00016 0.02362 0.00642 0.03001 -1.19725 D30 -0.22352 -0.00019 0.04489 0.00481 0.04943 -0.17409 D31 -2.22012 -0.00072 0.04563 0.00741 0.05252 -2.16760 D32 1.93062 -0.00013 0.04662 0.00776 0.05456 1.98518 D33 -0.00972 -0.00005 -0.00380 -0.00106 -0.00494 -0.01467 D34 3.13624 -0.00009 -0.00378 -0.00065 -0.00445 3.13179 D35 3.12871 0.00009 -0.00549 0.00165 -0.00395 3.12476 D36 -0.00851 0.00006 -0.00547 0.00206 -0.00345 -0.01196 D37 2.83488 -0.00054 -0.03758 -0.01800 -0.05587 2.77901 D38 0.85747 -0.00070 -0.05317 -0.02185 -0.07504 0.78243 D39 -1.27847 -0.00034 -0.04718 -0.01601 -0.06338 -1.34185 D40 3.02731 -0.00049 -0.06277 -0.01986 -0.08255 2.94475 D41 0.73241 -0.00136 -0.03685 -0.01949 -0.05634 0.67607 D42 -1.24500 -0.00152 -0.05244 -0.02334 -0.07551 -1.32051 D43 -0.82159 -0.00019 -0.08161 -0.03185 -0.11309 -0.93469 D44 -2.93212 -0.00044 -0.08274 -0.03027 -0.11285 -3.04497 D45 1.33746 -0.00035 -0.08294 -0.03208 -0.11528 1.22218 D46 -0.01742 0.00053 0.08659 0.03674 0.12295 0.10553 D47 -1.94284 0.00139 0.07845 0.04070 0.11925 -1.82360 Item Value Threshold Converged? Maximum Force 0.004200 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.119340 0.001800 NO RMS Displacement 0.026065 0.001200 NO Predicted change in Energy=-2.515261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.148162 -0.648154 -0.101347 2 6 0 -4.753645 -0.705622 0.001196 3 6 0 -4.011514 0.477234 0.098820 4 6 0 -4.674377 1.723901 0.071015 5 6 0 -6.065519 1.772399 -0.036625 6 6 0 -6.803488 0.585092 -0.114019 7 1 0 -2.076316 -0.526312 0.130682 8 1 0 -6.722049 -1.571488 -0.171095 9 1 0 -4.251381 -1.671344 0.012865 10 6 0 -2.533065 0.471054 0.243788 11 6 0 -3.837551 2.972874 0.107014 12 1 0 -6.581279 2.731710 -0.062837 13 1 0 -7.888636 0.626854 -0.188627 14 1 0 -4.407899 3.891475 -0.134006 15 16 0 -1.818944 1.588867 -1.059171 16 8 0 -0.490390 1.937260 -0.571643 17 8 0 -2.858316 2.930071 -0.931968 18 1 0 -3.335986 3.110372 1.083218 19 1 0 -2.241943 0.834343 1.252209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399463 0.000000 3 C 2.423186 1.399799 0.000000 4 C 2.797926 2.431818 1.412210 0.000000 5 C 2.422828 2.804110 2.432023 1.396142 0.000000 6 C 1.396605 2.425092 2.802151 2.421618 1.400102 7 H 4.080271 2.686449 2.180163 3.437577 4.607147 8 H 1.089384 2.157318 3.408389 3.887308 3.410380 9 H 2.158180 1.088588 2.163634 3.421987 3.892674 10 C 3.800088 2.524756 1.485552 2.486904 3.774965 11 C 4.300486 3.792329 2.501709 1.503831 2.534879 12 H 3.407720 3.893533 3.422351 2.160988 1.089483 13 H 2.159286 3.411700 3.890641 3.406227 2.158503 14 H 4.861874 4.612063 3.445051 2.193496 2.692150 15 S 4.966267 3.873180 2.717358 3.073931 4.371805 16 O 6.238264 5.048596 3.870338 4.238430 5.603168 17 O 4.931197 4.204917 2.899793 2.399771 3.525336 18 H 4.841285 4.212166 2.891158 2.176729 3.239532 19 H 4.391863 3.200809 2.142245 2.846624 4.142557 6 7 8 9 10 6 C 0.000000 7 H 4.862226 0.000000 8 H 2.158871 4.771404 0.000000 9 H 3.408937 2.460871 2.479519 0.000000 10 C 4.286903 1.102792 4.678855 2.756048 0.000000 11 C 3.814071 3.917500 5.389703 4.663569 2.824800 12 H 2.158696 5.562989 4.306861 4.982072 4.646786 13 H 1.088512 5.934207 2.488763 4.307197 5.375258 14 H 4.083065 5.002318 5.933012 5.566959 3.918803 15 S 5.171707 2.440486 5.900589 4.206540 1.859348 16 O 6.472479 3.012908 7.162774 5.244876 2.643334 17 O 4.661796 3.699639 5.980919 4.899628 2.744987 18 H 4.453536 3.964790 5.912574 4.984818 2.883631 19 H 4.768270 1.771055 5.280641 3.442715 1.110695 11 12 13 14 15 11 C 0.000000 12 H 2.759538 0.000000 13 H 4.690683 2.481013 0.000000 14 H 1.107798 2.464488 4.772449 0.000000 15 S 2.711132 4.997860 6.206809 3.586171 0.000000 16 O 3.568832 6.163519 7.523159 4.399700 1.457436 17 O 1.428362 3.828209 5.582247 1.990540 1.701559 18 H 1.106095 3.462477 5.339670 1.800209 3.034176 19 H 2.903575 4.915199 5.831313 3.994874 2.467936 16 17 18 19 16 O 0.000000 17 O 2.592794 0.000000 18 H 3.494592 2.078858 0.000000 19 H 2.758768 3.089113 2.530968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938894 -0.982721 -0.243564 2 6 0 -1.670274 -1.511774 0.019499 3 6 0 -0.598353 -0.653281 0.290444 4 6 0 -0.799604 0.744429 0.274879 5 6 0 -2.067355 1.264049 0.006517 6 6 0 -3.139628 0.399383 -0.244224 7 1 0 0.870650 -2.253163 0.478905 8 1 0 -3.771456 -1.654877 -0.448025 9 1 0 -1.523501 -2.590422 0.020449 10 6 0 0.759844 -1.163718 0.609223 11 6 0 0.391053 1.634807 0.500864 12 1 0 -2.226869 2.341650 -0.010904 13 1 0 -4.128498 0.808139 -0.444006 14 1 0 0.196376 2.698723 0.261280 15 16 0 1.975070 -0.316994 -0.514813 16 8 0 3.264288 -0.452967 0.151179 17 8 0 1.432604 1.292671 -0.414741 18 1 0 0.771703 1.566509 1.537149 19 1 0 1.014593 -0.949333 1.668839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3711290 0.6975599 0.5734540 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 340.8837770033 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001462 -0.000303 -0.000623 Ang= -0.19 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) = -0.774794232282E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.001212955 -0.000784306 0.000054496 2 6 -0.001013457 -0.000796618 0.000244335 3 6 0.002870684 0.000572916 0.000999752 4 6 0.000942586 -0.000179340 -0.000439953 5 6 -0.001551834 -0.000588061 0.000160202 6 6 0.000032125 0.001393608 0.000128267 7 1 -0.000266540 0.000645261 0.000650961 8 1 -0.000074140 0.000044128 0.000011965 9 1 0.000000921 0.000255373 0.000042204 10 6 -0.002098318 0.004597229 -0.004555143 11 6 -0.000959993 0.000182236 0.000839356 12 1 0.000128468 0.000028544 -0.000006754 13 1 -0.000055255 -0.000081777 -0.000101641 14 1 -0.000492015 0.000561393 -0.000279057 15 16 -0.004058224 -0.001401936 0.001529878 16 8 0.000930601 0.001035348 0.002236037 17 8 0.002809752 -0.003959285 -0.000781154 18 1 0.000301444 0.000254093 0.000568331 19 1 0.001340239 -0.001778806 -0.001302083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597229 RMS 0.001497748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861814 RMS 0.000850853 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -3.99D-04 DEPred=-2.52D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 4.0363D+00 1.0024D+00 Trust test= 1.59D+00 RLast= 3.34D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00324 0.01830 0.01840 0.01991 0.02014 Eigenvalues --- 0.02023 0.02123 0.02152 0.02205 0.02288 Eigenvalues --- 0.02600 0.05943 0.06610 0.07832 0.08186 Eigenvalues --- 0.09155 0.11468 0.12175 0.12337 0.13504 Eigenvalues --- 0.15967 0.16001 0.16010 0.16014 0.16837 Eigenvalues --- 0.19418 0.21813 0.22003 0.22508 0.23742 Eigenvalues --- 0.24648 0.32961 0.33652 0.33674 0.33684 Eigenvalues --- 0.33754 0.36664 0.37033 0.37230 0.38826 Eigenvalues --- 0.39829 0.40946 0.41881 0.45168 0.47443 Eigenvalues --- 0.48516 0.48714 0.50111 0.61872 0.85671 Eigenvalues --- 1.23056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.03717809D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10903 -1.05252 -2.16999 3.22402 -1.11055 Iteration 1 RMS(Cart)= 0.02574175 RMS(Int)= 0.00063974 Iteration 2 RMS(Cart)= 0.00069650 RMS(Int)= 0.00029153 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00029153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64460 -0.00065 -0.00183 -0.00052 -0.00238 2.64222 R2 2.63920 0.00094 0.00289 -0.00046 0.00237 2.64157 R3 2.05864 0.00000 0.00010 -0.00013 -0.00003 2.05861 R4 2.64524 0.00056 0.00228 0.00029 0.00260 2.64784 R5 2.05713 -0.00023 -0.00032 -0.00005 -0.00037 2.05677 R6 2.66869 -0.00032 -0.00202 0.00036 -0.00183 2.66686 R7 2.80729 -0.00254 0.00094 -0.00021 0.00045 2.80774 R8 2.63833 0.00094 0.00307 -0.00059 0.00250 2.64083 R9 2.84183 -0.00020 -0.00232 0.00108 -0.00114 2.84069 R10 2.64581 -0.00067 -0.00166 -0.00073 -0.00243 2.64338 R11 2.05882 -0.00004 0.00017 -0.00017 -0.00001 2.05882 R12 2.05699 0.00006 0.00008 -0.00008 0.00000 2.05699 R13 2.08398 -0.00076 0.00110 0.00112 0.00223 2.08620 R14 3.51366 -0.00486 -0.01404 -0.00447 -0.01892 3.49474 R15 2.09891 -0.00141 0.00196 0.00024 0.00220 2.10111 R16 2.09343 0.00078 -0.00136 0.00034 -0.00102 2.09241 R17 2.69921 0.00112 0.00502 -0.00016 0.00546 2.70468 R18 2.09022 0.00067 0.00031 -0.00007 0.00024 2.09045 R19 2.75415 0.00184 -0.00086 0.00073 -0.00013 2.75402 R20 3.21548 -0.00330 -0.00452 0.00535 0.00114 3.21662 A1 2.09959 0.00011 0.00018 -0.00017 -0.00002 2.09958 A2 2.08843 0.00003 0.00153 0.00003 0.00158 2.09001 A3 2.09516 -0.00014 -0.00171 0.00013 -0.00156 2.09360 A4 2.09290 -0.00003 -0.00031 0.00056 0.00032 2.09322 A5 2.09091 0.00014 0.00135 -0.00037 0.00095 2.09186 A6 2.09935 -0.00011 -0.00105 -0.00018 -0.00127 2.09807 A7 2.08948 -0.00003 0.00060 -0.00082 -0.00024 2.08924 A8 2.13049 0.00000 -0.00547 -0.00109 -0.00683 2.12366 A9 2.06318 0.00003 0.00528 0.00186 0.00709 2.07027 A10 2.09426 0.00010 -0.00027 0.00001 -0.00028 2.09398 A11 2.06179 -0.00067 -0.00347 0.00245 -0.00052 2.06128 A12 2.12641 0.00057 0.00300 -0.00242 0.00031 2.12672 A13 2.09439 -0.00018 -0.00005 0.00046 0.00047 2.09486 A14 2.09919 -0.00004 -0.00134 -0.00064 -0.00201 2.09718 A15 2.08960 0.00022 0.00140 0.00017 0.00154 2.09114 A16 2.09555 0.00003 -0.00010 -0.00007 -0.00020 2.09535 A17 2.09703 -0.00010 -0.00132 0.00000 -0.00131 2.09572 A18 2.09060 0.00007 0.00142 0.00007 0.00151 2.09210 A19 1.98881 -0.00023 -0.00544 -0.00152 -0.00713 1.98168 A20 1.88741 0.00143 0.01955 0.00588 0.02491 1.91232 A21 1.92633 0.00041 -0.00117 -0.00087 -0.00166 1.92468 A22 1.88890 -0.00029 0.00097 -0.00196 -0.00057 1.88834 A23 1.85498 -0.00074 -0.00811 -0.00177 -0.01009 1.84489 A24 1.91657 -0.00067 -0.00658 0.00009 -0.00667 1.90991 A25 1.97902 0.00010 0.00534 -0.00187 0.00308 1.98210 A26 1.91685 -0.00035 -0.01297 0.00103 -0.01071 1.90614 A27 1.95703 0.00008 0.00636 -0.00209 0.00404 1.96107 A28 1.79215 0.00068 0.00446 0.00145 0.00547 1.79762 A29 1.89906 -0.00003 -0.00211 0.00028 -0.00176 1.89730 A30 1.91222 -0.00046 -0.00148 0.00162 -0.00016 1.91205 A31 1.83320 -0.00136 -0.00939 -0.00157 -0.01063 1.82257 A32 1.75878 0.00023 -0.00297 0.00264 -0.00008 1.75870 A33 1.92132 -0.00040 0.01713 -0.00586 0.01100 1.93233 A34 2.09066 0.00030 -0.00003 -0.00111 0.00042 2.09108 D1 0.00602 0.00002 0.00187 -0.00093 0.00094 0.00695 D2 3.13889 0.00016 -0.00036 0.00093 0.00050 3.13939 D3 -3.13522 -0.00007 0.00048 -0.00040 0.00011 -3.13511 D4 -0.00235 0.00007 -0.00175 0.00146 -0.00033 -0.00268 D5 0.01047 -0.00011 -0.00344 0.00095 -0.00245 0.00802 D6 -3.13601 -0.00009 -0.00416 0.00094 -0.00320 -3.13921 D7 -3.13148 -0.00002 -0.00204 0.00042 -0.00162 -3.13310 D8 0.00523 0.00000 -0.00276 0.00040 -0.00237 0.00286 D9 -0.01814 0.00018 0.00433 -0.00096 0.00327 -0.01487 D10 3.11443 0.00039 0.01448 -0.00696 0.00744 3.12187 D11 3.13221 0.00004 0.00658 -0.00283 0.00370 3.13591 D12 -0.01840 0.00025 0.01674 -0.00882 0.00787 -0.01053 D13 0.01394 -0.00029 -0.00900 0.00285 -0.00600 0.00794 D14 -3.08759 -0.00039 0.00374 0.00181 0.00583 -3.08176 D15 -3.11897 -0.00049 -0.01852 0.00863 -0.00997 -3.12895 D16 0.06268 -0.00059 -0.00578 0.00759 0.00186 0.06454 D17 0.13570 -0.00049 0.00095 0.01075 0.01200 0.14770 D18 2.23665 0.00001 0.01276 0.01145 0.02438 2.26104 D19 -1.94970 0.00033 0.01603 0.01469 0.03084 -1.91887 D20 -3.01478 -0.00028 0.01089 0.00483 0.01608 -2.99870 D21 -0.91383 0.00022 0.02270 0.00553 0.02847 -0.88536 D22 1.18300 0.00053 0.02597 0.00877 0.03492 1.21792 D23 0.00246 0.00019 0.00746 -0.00284 0.00451 0.00697 D24 -3.13696 0.00008 0.00730 -0.00245 0.00479 -3.13217 D25 3.10247 0.00027 -0.00613 -0.00165 -0.00780 3.09467 D26 -0.03695 0.00016 -0.00629 -0.00126 -0.00752 -0.04447 D27 2.92667 -0.00032 0.00300 -0.00798 -0.00487 2.92179 D28 0.93315 -0.00099 0.00255 -0.00933 -0.00662 0.92654 D29 -1.19725 -0.00021 0.00927 -0.01071 -0.00160 -1.19886 D30 -0.17409 -0.00040 0.01611 -0.00910 0.00721 -0.16688 D31 -2.16760 -0.00108 0.01567 -0.01045 0.00546 -2.16214 D32 1.98518 -0.00030 0.02239 -0.01183 0.01048 1.99566 D33 -0.01467 0.00001 -0.00126 0.00095 -0.00029 -0.01496 D34 3.13179 -0.00002 -0.00053 0.00096 0.00046 3.13225 D35 3.12476 0.00012 -0.00111 0.00056 -0.00057 3.12419 D36 -0.01196 0.00009 -0.00038 0.00057 0.00018 -0.01179 D37 2.77901 -0.00086 -0.03662 -0.02355 -0.05997 2.71903 D38 0.78243 -0.00006 -0.05123 -0.01767 -0.06838 0.71405 D39 -1.34185 -0.00044 -0.03046 -0.02299 -0.05344 -1.39530 D40 2.94475 0.00036 -0.04507 -0.01710 -0.06185 2.88290 D41 0.67607 -0.00184 -0.04329 -0.02615 -0.06928 0.60680 D42 -1.32051 -0.00104 -0.05790 -0.02026 -0.07769 -1.39819 D43 -0.93469 0.00041 -0.04597 -0.00670 -0.05311 -0.98780 D44 -3.04497 0.00008 -0.04850 -0.00582 -0.05457 -3.09955 D45 1.22218 -0.00003 -0.04783 -0.00754 -0.05524 1.16694 D46 0.10553 0.00022 0.06283 0.01827 0.08159 0.18712 D47 -1.82360 0.00177 0.06858 0.02080 0.08978 -1.73381 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.172630 0.001800 NO RMS Displacement 0.025592 0.001200 NO Predicted change in Energy=-1.142767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.148798 -0.647541 -0.091873 2 6 0 -4.754907 -0.703400 0.002591 3 6 0 -4.012274 0.481299 0.093575 4 6 0 -4.676288 1.726360 0.071085 5 6 0 -6.069166 1.773068 -0.031968 6 6 0 -6.805886 0.586189 -0.104403 7 1 0 -2.087943 -0.535333 0.086020 8 1 0 -6.723631 -1.570652 -0.156357 9 1 0 -4.250842 -1.667969 0.013806 10 6 0 -2.531981 0.466428 0.220393 11 6 0 -3.840028 2.975331 0.091790 12 1 0 -6.584189 2.732764 -0.058441 13 1 0 -7.891343 0.625418 -0.175824 14 1 0 -4.409967 3.893729 -0.148484 15 16 0 -1.791028 1.600110 -1.038888 16 8 0 -0.495722 1.966267 -0.480291 17 8 0 -2.872762 2.912047 -0.961242 18 1 0 -3.324569 3.120684 1.059724 19 1 0 -2.229137 0.795789 1.238255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398205 0.000000 3 C 2.423511 1.401175 0.000000 4 C 2.798258 2.431996 1.411240 0.000000 5 C 2.422660 2.803813 2.432125 1.397465 0.000000 6 C 1.397860 2.425078 2.802581 2.421977 1.398816 7 H 4.066298 2.673556 2.176384 3.437297 4.603561 8 H 1.089369 2.157143 3.409461 3.887625 3.409437 9 H 2.157470 1.088394 2.163939 3.421368 3.892189 10 C 3.797341 2.521375 1.485790 2.491540 3.779241 11 C 4.299925 3.791836 2.499974 1.503226 2.535707 12 H 3.408393 3.893227 3.421542 2.160952 1.089479 13 H 2.159615 3.410986 3.891082 3.407288 2.158269 14 H 4.863114 4.612526 3.444043 2.194681 2.695128 15 S 4.993890 3.895564 2.732792 3.093980 4.398439 16 O 6.240203 5.049846 3.860129 4.223589 5.594783 17 O 4.915169 4.188425 2.884383 2.392543 3.518212 18 H 4.847883 4.217465 2.893568 2.179149 3.246640 19 H 4.383627 3.186525 2.142143 2.866496 4.161053 6 7 8 9 10 6 C 0.000000 7 H 4.853149 0.000000 8 H 2.159034 4.756074 0.000000 9 H 3.409318 2.442584 2.480547 0.000000 10 C 4.287901 1.103971 4.675635 2.748238 0.000000 11 C 3.813503 3.923594 5.389129 4.662091 2.832334 12 H 2.158482 5.560356 4.306787 4.981584 4.651281 13 H 1.088512 5.924134 2.487298 4.306836 5.376339 14 H 4.084383 5.006333 5.934017 5.566341 3.925467 15 S 5.200971 2.431809 5.929854 4.223648 1.849334 16 O 6.470245 3.018920 7.169489 5.249070 2.624276 17 O 4.649005 3.687428 5.964195 4.881227 2.737416 18 H 4.460765 3.980427 5.919553 4.988299 2.894433 19 H 4.774232 1.766201 5.267396 3.414187 1.111862 11 12 13 14 15 11 C 0.000000 12 H 2.758955 0.000000 13 H 4.691148 2.482606 0.000000 14 H 1.107257 2.466413 4.775205 0.000000 15 S 2.714418 5.021810 6.237688 3.593376 0.000000 16 O 3.539755 6.151009 7.522352 4.375674 1.457367 17 O 1.431252 3.823857 5.570611 1.996816 1.702162 18 H 1.106220 3.467838 5.348678 1.798738 3.011323 19 H 2.942746 4.939613 5.838598 4.034390 2.454436 16 17 18 19 16 O 0.000000 17 O 2.603101 0.000000 18 H 3.421506 2.081337 0.000000 19 H 2.707055 3.119390 2.576234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944780 -0.981055 -0.233252 2 6 0 -1.673979 -1.510648 0.010823 3 6 0 -0.598207 -0.652924 0.275994 4 6 0 -0.801161 0.743646 0.277193 5 6 0 -2.072935 1.264604 0.024007 6 6 0 -3.146339 0.402153 -0.222301 7 1 0 0.861688 -2.262040 0.402880 8 1 0 -3.780285 -1.650919 -0.433096 9 1 0 -1.525608 -2.588850 0.002594 10 6 0 0.762684 -1.174523 0.564923 11 6 0 0.392636 1.632484 0.488157 12 1 0 -2.231164 2.342499 0.015522 13 1 0 -4.137644 0.810471 -0.410581 14 1 0 0.197377 2.697923 0.258525 15 16 0 1.996726 -0.315587 -0.511834 16 8 0 3.255084 -0.431770 0.214083 17 8 0 1.412800 1.282187 -0.452609 18 1 0 0.795634 1.559083 1.515740 19 1 0 1.021802 -1.004536 1.632723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3826048 0.6956396 0.5721316 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 340.9247745188 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000844 0.000106 -0.000476 Ang= -0.11 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) = -0.779616706400E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 0.000565175 -0.000367659 0.000057744 2 6 -0.000680318 -0.000382569 0.000450971 3 6 0.002766176 0.000240053 0.000169703 4 6 0.000627646 -0.000320438 -0.000804882 5 6 -0.000841673 -0.000169576 0.000450119 6 6 0.000061234 0.000677778 0.000132811 7 1 -0.000206292 0.000536231 0.000403008 8 1 -0.000011614 0.000013742 -0.000004405 9 1 -0.000018829 0.000142785 -0.000050301 10 6 -0.002575485 0.002389611 -0.001404399 11 6 0.000450434 -0.000257143 0.000213497 12 1 0.000061668 -0.000004430 0.000024434 13 1 -0.000037695 -0.000029642 -0.000068327 14 1 -0.000350592 0.000373658 -0.000653072 15 16 -0.005606902 0.000580816 -0.000947979 16 8 0.001571476 0.001793164 0.002304786 17 8 0.003287579 -0.003845914 0.000275101 18 1 0.000085195 0.000139290 0.000450449 19 1 0.000852816 -0.001509756 -0.000999257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606902 RMS 0.001331142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004859727 RMS 0.000744542 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -4.82D-04 DEPred=-1.14D-04 R= 4.22D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 4.0363D+00 7.0916D-01 Trust test= 4.22D+00 RLast= 2.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00275 0.01376 0.01844 0.01987 0.02004 Eigenvalues --- 0.02023 0.02124 0.02153 0.02205 0.02243 Eigenvalues --- 0.02395 0.05702 0.06624 0.07349 0.07945 Eigenvalues --- 0.08652 0.10479 0.12021 0.12163 0.13196 Eigenvalues --- 0.15579 0.15999 0.16009 0.16011 0.16064 Eigenvalues --- 0.19422 0.21772 0.22000 0.22487 0.23820 Eigenvalues --- 0.24778 0.33021 0.33655 0.33674 0.33683 Eigenvalues --- 0.33756 0.36591 0.37206 0.37238 0.39423 Eigenvalues --- 0.39610 0.40311 0.41829 0.43948 0.46565 Eigenvalues --- 0.48451 0.48641 0.52709 0.57870 0.66628 Eigenvalues --- 1.22245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.20328497D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.79930 0.00000 0.00120 0.00259 0.19691 Iteration 1 RMS(Cart)= 0.04330454 RMS(Int)= 0.00154631 Iteration 2 RMS(Cart)= 0.00183524 RMS(Int)= 0.00029139 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00029139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64222 -0.00032 -0.00065 -0.00291 -0.00358 2.63864 R2 2.64157 0.00046 0.00065 0.00273 0.00336 2.64493 R3 2.05861 -0.00001 0.00007 -0.00009 -0.00003 2.05858 R4 2.64784 0.00034 0.00018 0.00499 0.00518 2.65302 R5 2.05677 -0.00014 -0.00023 -0.00030 -0.00053 2.05624 R6 2.66686 -0.00039 -0.00023 -0.00219 -0.00261 2.66425 R7 2.80774 -0.00257 -0.00335 -0.00035 -0.00400 2.80373 R8 2.64083 0.00048 0.00089 0.00280 0.00371 2.64454 R9 2.84069 -0.00007 0.00001 -0.00176 -0.00162 2.83907 R10 2.64338 -0.00035 -0.00068 -0.00320 -0.00389 2.63949 R11 2.05882 -0.00003 0.00000 -0.00012 -0.00012 2.05870 R12 2.05699 0.00004 0.00015 -0.00011 0.00004 2.05703 R13 2.08620 -0.00062 -0.00127 0.00309 0.00182 2.08802 R14 3.49474 -0.00185 -0.00450 -0.02324 -0.02810 3.46664 R15 2.10111 -0.00113 -0.00188 0.00324 0.00136 2.10247 R16 2.09241 0.00063 0.00178 -0.00220 -0.00043 2.09199 R17 2.70468 -0.00027 -0.00074 0.00626 0.00605 2.71073 R18 2.09045 0.00045 0.00118 -0.00048 0.00071 2.09116 R19 2.75402 0.00273 0.00199 0.00176 0.00376 2.75778 R20 3.21662 -0.00486 -0.00596 -0.01029 -0.01598 3.20064 A1 2.09958 0.00006 0.00000 0.00010 0.00008 2.09966 A2 2.09001 -0.00001 0.00027 0.00205 0.00233 2.09234 A3 2.09360 -0.00005 -0.00027 -0.00215 -0.00241 2.09119 A4 2.09322 -0.00003 -0.00021 0.00077 0.00056 2.09378 A5 2.09186 0.00006 0.00073 0.00062 0.00135 2.09321 A6 2.09807 -0.00003 -0.00052 -0.00140 -0.00192 2.09615 A7 2.08924 -0.00005 0.00055 -0.00184 -0.00123 2.08801 A8 2.12366 0.00046 0.00226 -0.00815 -0.00590 2.11776 A9 2.07027 -0.00041 -0.00284 0.00998 0.00711 2.07739 A10 2.09398 0.00016 -0.00053 0.00080 0.00024 2.09421 A11 2.06128 -0.00037 0.00311 -0.00321 0.00041 2.06169 A12 2.12672 0.00022 -0.00235 0.00168 -0.00081 2.12591 A13 2.09486 -0.00014 0.00004 0.00043 0.00049 2.09536 A14 2.09718 0.00002 -0.00026 -0.00271 -0.00298 2.09419 A15 2.09114 0.00013 0.00022 0.00228 0.00249 2.09364 A16 2.09535 0.00001 0.00017 -0.00027 -0.00012 2.09524 A17 2.09572 -0.00004 -0.00038 -0.00187 -0.00224 2.09347 A18 2.09210 0.00003 0.00021 0.00213 0.00235 2.09446 A19 1.98168 -0.00002 0.00430 -0.00870 -0.00474 1.97694 A20 1.91232 0.00056 -0.00610 0.04197 0.03541 1.94772 A21 1.92468 0.00033 0.00157 -0.00387 -0.00216 1.92252 A22 1.88834 0.00004 0.00494 -0.00411 0.00078 1.88912 A23 1.84489 -0.00062 -0.00720 -0.01502 -0.02235 1.82254 A24 1.90991 -0.00037 0.00276 -0.01292 -0.01027 1.89964 A25 1.98210 -0.00004 -0.00255 0.00655 0.00363 1.98573 A26 1.90614 0.00005 0.01104 -0.02716 -0.01494 1.89120 A27 1.96107 -0.00005 -0.00255 0.00903 0.00626 1.96734 A28 1.79762 0.00004 -0.00333 0.00550 0.00159 1.79921 A29 1.89730 0.00016 0.00153 0.00016 0.00178 1.89908 A30 1.91205 -0.00016 -0.00431 0.00557 0.00107 1.91312 A31 1.82257 -0.00074 0.00134 -0.02068 -0.01917 1.80340 A32 1.75870 0.00054 -0.00206 0.00077 -0.00061 1.75809 A33 1.93233 -0.00116 -0.00725 0.01929 0.01173 1.94406 A34 2.09108 0.00007 0.00578 -0.00906 -0.00138 2.08970 D1 0.00695 0.00000 -0.00105 0.00119 0.00013 0.00708 D2 3.13939 0.00003 -0.00046 -0.00051 -0.00101 3.13838 D3 -3.13511 -0.00002 -0.00070 0.00134 0.00065 -3.13446 D4 -0.00268 0.00002 -0.00012 -0.00036 -0.00049 -0.00316 D5 0.00802 -0.00001 -0.00092 -0.00061 -0.00151 0.00650 D6 -3.13921 -0.00003 -0.00061 -0.00242 -0.00300 3.14098 D7 -3.13310 0.00001 -0.00127 -0.00077 -0.00204 -3.13514 D8 0.00286 -0.00001 -0.00096 -0.00257 -0.00352 -0.00066 D9 -0.01487 0.00002 0.00189 0.00068 0.00252 -0.01235 D10 3.12187 0.00001 -0.00076 -0.00046 -0.00125 3.12062 D11 3.13591 -0.00002 0.00130 0.00238 0.00364 3.13955 D12 -0.01053 -0.00003 -0.00135 0.00124 -0.00013 -0.01066 D13 0.00794 -0.00002 -0.00078 -0.00311 -0.00379 0.00415 D14 -3.08176 -0.00014 -0.01287 0.01242 -0.00029 -3.08206 D15 -3.12895 -0.00002 0.00174 -0.00196 -0.00007 -3.12902 D16 0.06454 -0.00014 -0.01036 0.01358 0.00342 0.06796 D17 0.14770 -0.00008 -0.00650 0.03426 0.02789 0.17558 D18 2.26104 0.00037 -0.00173 0.05343 0.05180 2.31284 D19 -1.91887 0.00049 -0.00123 0.06177 0.06063 -1.85824 D20 -2.99870 -0.00009 -0.00909 0.03310 0.02412 -2.97458 D21 -0.88536 0.00037 -0.00432 0.05227 0.04803 -0.83732 D22 1.21792 0.00048 -0.00382 0.06061 0.05686 1.27478 D23 0.00697 0.00001 -0.00119 0.00369 0.00241 0.00938 D24 -3.13217 -0.00002 -0.00124 0.00210 0.00079 -3.13139 D25 3.09467 0.00012 0.01135 -0.01260 -0.00118 3.09349 D26 -0.04447 0.00008 0.01129 -0.01419 -0.00280 -0.04727 D27 2.92179 -0.00034 -0.01196 -0.00907 -0.02079 2.90100 D28 0.92654 -0.00040 -0.01335 -0.00238 -0.01535 0.91119 D29 -1.19886 -0.00020 -0.01389 0.00355 -0.01039 -1.20924 D30 -0.16688 -0.00046 -0.02429 0.00681 -0.01726 -0.18414 D31 -2.16214 -0.00052 -0.02568 0.01350 -0.01183 -2.17396 D32 1.99566 -0.00032 -0.02622 0.01943 -0.00686 1.98880 D33 -0.01496 0.00001 0.00204 -0.00184 0.00024 -0.01473 D34 3.13225 0.00002 0.00173 -0.00003 0.00173 3.13398 D35 3.12419 0.00004 0.00210 -0.00026 0.00185 3.12604 D36 -0.01179 0.00006 0.00178 0.00155 0.00335 -0.00844 D37 2.71903 -0.00108 0.03310 -0.12885 -0.09567 2.62337 D38 0.71405 0.00021 0.04126 -0.14324 -0.10189 0.61216 D39 -1.39530 -0.00071 0.03767 -0.11547 -0.07767 -1.47297 D40 2.88290 0.00058 0.04583 -0.12987 -0.08389 2.79901 D41 0.60680 -0.00161 0.03328 -0.14223 -0.10881 0.49799 D42 -1.39819 -0.00032 0.04145 -0.15662 -0.11502 -1.51322 D43 -0.98780 0.00020 0.06112 -0.13332 -0.07248 -1.06028 D44 -3.09955 0.00020 0.06065 -0.13093 -0.07045 3.11319 D45 1.16694 0.00006 0.06230 -0.13625 -0.07375 1.09319 D46 0.18712 0.00011 -0.06778 0.18617 0.11885 0.30596 D47 -1.73381 0.00108 -0.06599 0.20244 0.13671 -1.59710 Item Value Threshold Converged? Maximum Force 0.004860 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.295526 0.001800 NO RMS Displacement 0.043056 0.001200 NO Predicted change in Energy=-3.325453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.150747 -0.646632 -0.075354 2 6 0 -4.757537 -0.702375 -0.000945 3 6 0 -4.011334 0.484395 0.074808 4 6 0 -4.675766 1.727785 0.060064 5 6 0 -6.071867 1.773888 -0.024685 6 6 0 -6.808649 0.588715 -0.083389 7 1 0 -2.098584 -0.542982 0.016682 8 1 0 -6.728795 -1.568505 -0.127363 9 1 0 -4.252422 -1.666103 0.007917 10 6 0 -2.531702 0.460077 0.181491 11 6 0 -3.841060 2.976930 0.063983 12 1 0 -6.584675 2.734831 -0.045686 13 1 0 -7.894976 0.625456 -0.142134 14 1 0 -4.408087 3.893371 -0.189265 15 16 0 -1.750236 1.624314 -1.001357 16 8 0 -0.518357 2.015790 -0.323906 17 8 0 -2.883029 2.883446 -0.999547 18 1 0 -3.315333 3.136655 1.024529 19 1 0 -2.217307 0.731530 1.213627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396309 0.000000 3 C 2.424636 1.403916 0.000000 4 C 2.798528 2.432301 1.409861 0.000000 5 C 2.422334 2.803552 2.432794 1.399430 0.000000 6 C 1.399635 2.425030 2.803726 2.422240 1.396756 7 H 4.054533 2.663784 2.171978 3.435132 4.599627 8 H 1.089355 2.156855 3.411725 3.887876 3.407886 9 H 2.156362 1.088114 2.165004 3.420588 3.891655 10 C 3.793187 2.517721 1.483672 2.493760 3.781716 11 C 4.299334 3.792286 2.498368 1.502369 2.536074 12 H 3.409320 3.892919 3.420682 2.160846 1.089415 13 H 2.159861 3.409779 3.892254 3.408712 2.157873 14 H 4.864305 4.612858 3.442131 2.196265 2.699530 15 S 5.037775 3.931687 2.751384 3.113848 4.433143 16 O 6.234908 5.046124 3.834713 4.185024 5.566823 17 O 4.898323 4.167625 2.860552 2.381645 3.514280 18 H 4.854130 4.227257 2.901874 2.183091 3.249071 19 H 4.362655 3.159753 2.139279 2.892621 4.180617 6 7 8 9 10 6 C 0.000000 7 H 4.845148 0.000000 8 H 2.159145 4.744607 0.000000 9 H 3.409815 2.429094 2.481985 0.000000 10 C 4.287072 1.104934 4.671844 2.740739 0.000000 11 C 3.812070 3.927879 5.388563 4.661558 2.839502 12 H 2.158101 5.556343 4.306523 4.981014 4.653246 13 H 1.088534 5.915118 2.484685 4.306038 5.375573 14 H 4.085910 5.005741 5.934780 5.565148 3.930113 15 S 5.244299 2.419695 5.978630 4.255164 1.834466 16 O 6.454623 3.026620 7.173237 5.254491 2.594074 17 O 4.638494 3.659027 5.947309 4.856812 2.718639 18 H 4.463489 4.004492 5.925969 4.997812 2.913565 19 H 4.773161 1.752471 5.238506 3.368097 1.112581 11 12 13 14 15 11 C 0.000000 12 H 2.756458 0.000000 13 H 4.691071 2.485086 0.000000 14 H 1.107031 2.469892 4.779109 0.000000 15 S 2.708517 5.051570 6.284410 3.587797 0.000000 16 O 3.480603 6.115115 7.508699 4.321277 1.459355 17 O 1.434454 3.825457 5.563568 2.000577 1.693705 18 H 1.106594 3.463440 5.351668 1.800007 2.973368 19 H 3.000013 4.967191 5.838258 4.094492 2.433387 16 17 18 19 16 O 0.000000 17 O 2.607871 0.000000 18 H 3.301165 2.085158 0.000000 19 H 2.626739 3.157858 2.650669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957603 -0.972476 -0.212072 2 6 0 -1.684324 -1.507309 -0.006177 3 6 0 -0.597411 -0.654394 0.243095 4 6 0 -0.797803 0.740914 0.268882 5 6 0 -2.075770 1.268178 0.051633 6 6 0 -3.155416 0.412731 -0.179674 7 1 0 0.850248 -2.273014 0.286033 8 1 0 -3.801247 -1.635880 -0.398770 9 1 0 -1.537914 -2.585272 -0.029679 10 6 0 0.763230 -1.190968 0.492150 11 6 0 0.401461 1.625221 0.460923 12 1 0 -2.228828 2.346737 0.062106 13 1 0 -4.150403 0.823485 -0.341507 14 1 0 0.210982 2.691446 0.232010 15 16 0 2.028227 -0.313013 -0.504968 16 8 0 3.228119 -0.400868 0.321021 17 8 0 1.393739 1.257355 -0.507435 18 1 0 0.829587 1.549739 1.478548 19 1 0 1.022901 -1.092307 1.569495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4053505 0.6935671 0.5710833 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 341.1522162904 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001077 0.000295 0.000277 Ang= -0.13 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) = -0.784063458785E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-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 -0.000211252 0.000148468 0.000069950 2 6 0.000245224 0.000617285 0.000570648 3 6 0.000748359 -0.000511750 -0.000618694 4 6 -0.000275224 -0.000383933 -0.000346047 5 6 0.000239660 0.000454251 0.000674630 6 6 -0.000054386 -0.000330865 -0.000051567 7 1 -0.000325926 -0.000119126 -0.000436359 8 1 0.000088002 -0.000042865 -0.000038971 9 1 -0.000010576 0.000033753 -0.000147434 10 6 -0.002114910 -0.001995061 0.002703136 11 6 0.001154485 -0.000337387 -0.000867987 12 1 -0.000061055 -0.000038174 -0.000021409 13 1 -0.000018580 0.000066558 0.000021184 14 1 -0.000365055 0.000118764 -0.000546422 15 16 -0.003775139 0.001893191 -0.004243885 16 8 0.001759730 0.002575416 0.001714930 17 8 0.003012321 -0.001469246 0.001178916 18 1 -0.000303507 0.000018493 0.000143719 19 1 0.000267827 -0.000697771 0.000241661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243885 RMS 0.001212880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003646897 RMS 0.000693436 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -4.45D-04 DEPred=-3.33D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 4.0363D+00 1.0597D+00 Trust test= 1.34D+00 RLast= 3.53D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00309 0.01102 0.01844 0.01985 0.02012 Eigenvalues --- 0.02022 0.02125 0.02154 0.02205 0.02248 Eigenvalues --- 0.02403 0.05659 0.06726 0.07321 0.07935 Eigenvalues --- 0.08750 0.10294 0.11929 0.12099 0.13083 Eigenvalues --- 0.15733 0.16000 0.16009 0.16011 0.16079 Eigenvalues --- 0.19386 0.21719 0.22000 0.22500 0.23900 Eigenvalues --- 0.24923 0.32994 0.33655 0.33674 0.33683 Eigenvalues --- 0.33752 0.36127 0.37207 0.37252 0.39073 Eigenvalues --- 0.39633 0.40325 0.41891 0.42882 0.46030 Eigenvalues --- 0.48441 0.48586 0.52030 0.64055 0.65444 Eigenvalues --- 1.21997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.81118954D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05303 -1.85344 -0.52534 3.10767 -1.78193 Iteration 1 RMS(Cart)= 0.02448416 RMS(Int)= 0.00055778 Iteration 2 RMS(Cart)= 0.00049256 RMS(Int)= 0.00037615 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00037615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 0.00012 0.00064 -0.00141 -0.00074 2.63790 R2 2.64493 -0.00009 0.00210 -0.00272 -0.00058 2.64435 R3 2.05858 -0.00001 0.00037 -0.00056 -0.00020 2.05839 R4 2.65302 -0.00063 -0.00008 0.00000 -0.00010 2.65292 R5 2.05624 -0.00004 0.00001 -0.00012 -0.00011 2.05612 R6 2.66425 0.00013 0.00062 -0.00006 0.00086 2.66511 R7 2.80373 -0.00090 -0.00202 -0.00043 -0.00205 2.80169 R8 2.64454 -0.00014 0.00253 -0.00284 -0.00034 2.64420 R9 2.83907 0.00041 0.00102 -0.00005 0.00084 2.83991 R10 2.63949 0.00017 0.00081 -0.00142 -0.00060 2.63889 R11 2.05870 0.00000 0.00054 -0.00078 -0.00024 2.05846 R12 2.05703 0.00002 0.00057 -0.00074 -0.00017 2.05686 R13 2.08802 0.00005 0.00099 -0.00037 0.00061 2.08863 R14 3.46664 0.00341 -0.00510 0.00286 -0.00177 3.46487 R15 2.10247 0.00013 0.00158 -0.00060 0.00098 2.10345 R16 2.09199 0.00041 0.00004 0.00166 0.00170 2.09369 R17 2.71073 -0.00070 -0.00052 0.00012 -0.00116 2.70957 R18 2.09116 -0.00002 -0.00032 0.00043 0.00011 2.09127 R19 2.75778 0.00297 0.00336 0.00145 0.00480 2.76259 R20 3.20064 -0.00365 -0.00874 0.00052 -0.00862 3.19201 A1 2.09966 0.00003 0.00017 -0.00014 0.00007 2.09973 A2 2.09234 -0.00011 -0.00017 -0.00018 -0.00037 2.09197 A3 2.09119 0.00008 0.00000 0.00032 0.00030 2.09149 A4 2.09378 0.00009 0.00127 0.00022 0.00148 2.09526 A5 2.09321 -0.00005 0.00016 -0.00089 -0.00072 2.09249 A6 2.09615 -0.00004 -0.00143 0.00067 -0.00075 2.09540 A7 2.08801 -0.00005 -0.00133 -0.00092 -0.00230 2.08571 A8 2.11776 0.00042 -0.00011 -0.00183 -0.00185 2.11590 A9 2.07739 -0.00036 0.00153 0.00271 0.00402 2.08141 A10 2.09421 0.00014 0.00102 0.00005 0.00112 2.09533 A11 2.06169 0.00017 0.00246 0.00101 0.00265 2.06434 A12 2.12591 -0.00030 -0.00266 -0.00101 -0.00345 2.12246 A13 2.09536 -0.00013 -0.00028 0.00038 0.00005 2.09541 A14 2.09419 0.00014 0.00018 -0.00013 0.00007 2.09426 A15 2.09364 -0.00001 0.00010 -0.00025 -0.00012 2.09351 A16 2.09524 -0.00008 -0.00088 0.00042 -0.00043 2.09481 A17 2.09347 0.00011 0.00030 -0.00002 0.00027 2.09374 A18 2.09446 -0.00003 0.00058 -0.00040 0.00016 2.09462 A19 1.97694 0.00020 0.00135 -0.00185 0.00005 1.97700 A20 1.94772 -0.00071 0.00630 0.00198 0.00889 1.95661 A21 1.92252 0.00002 -0.00088 -0.00106 -0.00233 1.92019 A22 1.88912 0.00046 -0.00098 -0.00088 -0.00215 1.88697 A23 1.82254 -0.00016 -0.00618 0.00013 -0.00580 1.81674 A24 1.89964 0.00023 -0.00166 0.00167 0.00032 1.89996 A25 1.98573 -0.00027 -0.00075 -0.00175 -0.00194 1.98379 A26 1.89120 0.00048 0.00072 -0.00133 -0.00215 1.88905 A27 1.96734 -0.00029 -0.00015 -0.00122 -0.00116 1.96617 A28 1.79921 -0.00028 -0.00467 0.00343 -0.00066 1.79855 A29 1.89908 0.00023 0.00315 -0.00060 0.00245 1.90154 A30 1.91312 0.00014 0.00128 0.00203 0.00370 1.91682 A31 1.80340 0.00063 -0.00336 0.00181 -0.00195 1.80146 A32 1.75809 0.00055 0.00414 -0.00021 0.00327 1.76137 A33 1.94406 -0.00170 -0.00486 -0.00662 -0.01094 1.93311 A34 2.08970 0.00008 -0.00091 0.00064 -0.00221 2.08749 D1 0.00708 -0.00002 -0.00071 -0.00099 -0.00171 0.00537 D2 3.13838 -0.00006 0.00017 -0.00040 -0.00021 3.13817 D3 -3.13446 0.00001 -0.00010 -0.00091 -0.00103 -3.13549 D4 -0.00316 -0.00003 0.00078 -0.00031 0.00047 -0.00269 D5 0.00650 0.00008 0.00182 0.00021 0.00199 0.00850 D6 3.14098 0.00004 0.00140 0.00119 0.00256 -3.13964 D7 -3.13514 0.00005 0.00120 0.00012 0.00132 -3.13382 D8 -0.00066 0.00001 0.00079 0.00110 0.00188 0.00122 D9 -0.01235 -0.00013 -0.00348 0.00135 -0.00202 -0.01437 D10 3.12062 -0.00031 -0.00873 -0.00426 -0.01304 3.10758 D11 3.13955 -0.00009 -0.00438 0.00077 -0.00353 3.13603 D12 -0.01066 -0.00027 -0.00964 -0.00484 -0.01454 -0.02520 D13 0.00415 0.00023 0.00660 -0.00094 0.00551 0.00966 D14 -3.08206 0.00025 0.00081 -0.00180 -0.00137 -3.08343 D15 -3.12902 0.00040 0.01185 0.00456 0.01633 -3.11269 D16 0.06796 0.00042 0.00606 0.00370 0.00945 0.07741 D17 0.17558 0.00042 0.01615 0.01245 0.02826 0.20384 D18 2.31284 0.00064 0.02105 0.01143 0.03228 2.34512 D19 -1.85824 0.00047 0.02306 0.01414 0.03703 -1.82121 D20 -2.97458 0.00025 0.01084 0.00686 0.01724 -2.95734 D21 -0.83732 0.00046 0.01575 0.00584 0.02126 -0.81606 D22 1.27478 0.00030 0.01776 0.00855 0.02601 1.30079 D23 0.00938 -0.00017 -0.00552 0.00016 -0.00527 0.00411 D24 -3.13139 -0.00006 -0.00410 -0.00012 -0.00415 -3.13554 D25 3.09349 -0.00018 0.00098 0.00112 0.00205 3.09554 D26 -0.04727 -0.00006 0.00241 0.00084 0.00317 -0.04410 D27 2.90100 -0.00014 -0.01471 -0.00251 -0.01735 2.88366 D28 0.91119 0.00005 -0.00899 -0.00490 -0.01411 0.89707 D29 -1.20924 -0.00027 -0.01101 -0.00575 -0.01654 -1.22578 D30 -0.18414 -0.00014 -0.02083 -0.00342 -0.02449 -0.20864 D31 -2.17396 0.00005 -0.01511 -0.00582 -0.02126 -2.19522 D32 1.98880 -0.00027 -0.01714 -0.00667 -0.02369 1.96511 D33 -0.01473 0.00002 0.00133 0.00020 0.00152 -0.01321 D34 3.13398 0.00006 0.00175 -0.00078 0.00095 3.13493 D35 3.12604 -0.00010 -0.00008 0.00048 0.00040 3.12643 D36 -0.00844 -0.00005 0.00034 -0.00050 -0.00017 -0.00861 D37 2.62337 -0.00132 -0.03428 -0.02067 -0.05518 2.56819 D38 0.61216 0.00012 -0.02935 -0.01405 -0.04392 0.56824 D39 -1.47297 -0.00122 -0.02806 -0.02229 -0.05055 -1.52351 D40 2.79901 0.00022 -0.02312 -0.01567 -0.03929 2.75972 D41 0.49799 -0.00105 -0.03627 -0.02175 -0.05825 0.43974 D42 -1.51322 0.00039 -0.03133 -0.01513 -0.04699 -1.56021 D43 -1.06028 0.00014 -0.01566 -0.00692 -0.02189 -1.08217 D44 3.11319 0.00037 -0.01262 -0.00608 -0.01831 3.09488 D45 1.09319 0.00018 -0.01430 -0.00801 -0.02238 1.07081 D46 0.30596 -0.00013 0.03194 0.01461 0.04605 0.35201 D47 -1.59710 -0.00053 0.03597 0.01491 0.05034 -1.54676 Item Value Threshold Converged? Maximum Force 0.003647 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.147717 0.001800 NO RMS Displacement 0.024464 0.001200 NO Predicted change in Energy=-3.158616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.152566 -0.644781 -0.067374 2 6 0 -4.759148 -0.702507 -0.007045 3 6 0 -4.008730 0.482074 0.059873 4 6 0 -4.672533 1.726346 0.047925 5 6 0 -6.069368 1.774793 -0.018468 6 6 0 -6.808718 0.591176 -0.068050 7 1 0 -2.100325 -0.550736 -0.016774 8 1 0 -6.732038 -1.565953 -0.113458 9 1 0 -4.256054 -1.667259 -0.003689 10 6 0 -2.530419 0.450520 0.167886 11 6 0 -3.839949 2.977442 0.043793 12 1 0 -6.580769 2.736457 -0.033345 13 1 0 -7.895535 0.629635 -0.113412 14 1 0 -4.409080 3.889445 -0.224262 15 16 0 -1.729328 1.635521 -0.979225 16 8 0 -0.536918 2.056590 -0.245737 17 8 0 -2.878468 2.873023 -1.014769 18 1 0 -3.321310 3.147467 1.006490 19 1 0 -2.219205 0.691333 1.209108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395918 0.000000 3 C 2.425289 1.403864 0.000000 4 C 2.797505 2.431018 1.410316 0.000000 5 C 2.421498 2.802467 2.433822 1.399251 0.000000 6 C 1.399331 2.424474 2.805031 2.421848 1.396440 7 H 4.053648 2.663169 2.171309 3.435920 4.600152 8 H 1.089251 2.156190 3.411870 3.886751 3.407160 9 H 2.155522 1.088054 2.164450 3.419456 3.890508 10 C 3.791435 2.515413 1.482588 2.496152 3.783198 11 C 4.298960 3.793354 2.501121 1.502815 2.533880 12 H 3.408414 3.891717 3.421449 2.160623 1.089288 13 H 2.159675 3.409229 3.893463 3.408305 2.157611 14 H 4.860408 4.610396 3.442556 2.196017 2.696416 15 S 5.059278 3.948585 2.757869 3.118613 4.447292 16 O 6.234158 5.049437 3.824393 4.159160 5.544282 17 O 4.898186 4.163758 2.854643 2.379676 3.518603 18 H 4.852869 4.232839 2.910833 2.182713 3.238302 19 H 4.345795 3.142153 2.137038 2.904896 4.183849 6 7 8 9 10 6 C 0.000000 7 H 4.845158 0.000000 8 H 2.158969 4.742655 0.000000 9 H 3.408924 2.427749 2.480485 0.000000 10 C 4.287108 1.105258 4.668931 2.737197 0.000000 11 C 3.810559 3.934209 5.388073 4.663545 2.848789 12 H 2.157636 5.557004 4.305813 4.979748 4.655248 13 H 1.088443 5.914988 2.484820 4.305065 5.375470 14 H 4.081819 5.008853 5.930411 5.563186 3.938191 15 S 5.265083 2.417369 6.002174 4.271344 1.833532 16 O 6.443173 3.048740 7.177731 5.268550 2.593182 17 O 4.642194 3.650155 5.947005 4.851205 2.718149 18 H 4.455477 4.026733 5.924835 5.007574 2.932965 19 H 4.764955 1.749187 5.216338 3.344038 1.113098 11 12 13 14 15 11 C 0.000000 12 H 2.752475 0.000000 13 H 4.688783 2.484696 0.000000 14 H 1.107932 2.466185 4.774308 0.000000 15 S 2.702229 5.063915 6.307420 3.582068 0.000000 16 O 3.441193 6.085677 7.496863 4.284093 1.461898 17 O 1.433842 3.832607 5.569218 2.000197 1.689141 18 H 1.106653 3.445905 5.340149 1.802367 2.960313 19 H 3.034974 4.974883 5.828687 4.132557 2.433161 16 17 18 19 16 O 0.000000 17 O 2.596311 0.000000 18 H 3.242055 2.087323 0.000000 19 H 2.609711 3.184341 2.699682 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967271 -0.961395 -0.201069 2 6 0 -1.693728 -1.502880 -0.018127 3 6 0 -0.598349 -0.658036 0.221075 4 6 0 -0.793093 0.738302 0.257207 5 6 0 -2.072274 1.272595 0.067122 6 6 0 -3.159019 0.423930 -0.153782 7 1 0 0.840009 -2.284575 0.230069 8 1 0 -3.815964 -1.620094 -0.380801 9 1 0 -1.552857 -2.581210 -0.053069 10 6 0 0.757753 -1.206935 0.461417 11 6 0 0.409866 1.620446 0.439321 12 1 0 -2.220604 2.351502 0.089601 13 1 0 -4.154768 0.840037 -0.295368 14 1 0 0.220289 2.685708 0.201011 15 16 0 2.042088 -0.318026 -0.498877 16 8 0 3.212464 -0.375336 0.375240 17 8 0 1.394918 1.241881 -0.531382 18 1 0 0.839422 1.550743 1.456820 19 1 0 1.008685 -1.142219 1.543929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4160344 0.6925073 0.5705439 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 341.2269647149 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000061 0.000333 0.000944 Ang= -0.11 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) = -0.786325861200E-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 -0.000448583 -0.000034959 0.000011827 2 6 0.000634671 0.000310172 0.000276770 3 6 -0.000318485 0.000181945 -0.000310038 4 6 0.000169035 -0.000342594 0.000207427 5 6 0.000263931 0.000505032 0.000303535 6 6 -0.000334884 -0.000387659 -0.000025413 7 1 -0.000491977 -0.000189107 -0.000663829 8 1 0.000015861 -0.000093527 -0.000023327 9 1 0.000019912 -0.000062613 -0.000057594 10 6 -0.001094311 -0.002424796 0.002746414 11 6 0.000212959 -0.000460993 -0.000851284 12 1 -0.000093489 0.000033661 -0.000023962 13 1 -0.000079765 0.000060506 0.000017558 14 1 -0.000098807 -0.000112018 -0.000271124 15 16 -0.001572118 0.001999507 -0.003214911 16 8 0.000762248 0.001689949 0.000849700 17 8 0.002418626 -0.000509894 0.000858160 18 1 -0.000155927 0.000126719 -0.000063970 19 1 0.000191102 -0.000289332 0.000234061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214911 RMS 0.000901873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003460735 RMS 0.000523643 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -2.26D-04 DEPred=-3.16D-05 R= 7.16D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.0363D+00 5.1079D-01 Trust test= 7.16D+00 RLast= 1.70D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00257 0.00824 0.01822 0.01982 0.01992 Eigenvalues --- 0.02022 0.02125 0.02154 0.02205 0.02245 Eigenvalues --- 0.02405 0.05803 0.06564 0.07439 0.07891 Eigenvalues --- 0.08671 0.10360 0.11910 0.12125 0.12712 Eigenvalues --- 0.15271 0.16000 0.16008 0.16011 0.16068 Eigenvalues --- 0.19036 0.21670 0.21987 0.22386 0.23484 Eigenvalues --- 0.24229 0.27363 0.33069 0.33667 0.33680 Eigenvalues --- 0.33685 0.33757 0.36885 0.37231 0.37471 Eigenvalues --- 0.39629 0.40247 0.40443 0.42059 0.45240 Eigenvalues --- 0.48026 0.48520 0.49090 0.56551 0.67070 Eigenvalues --- 1.17952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.74280558D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.97002 -2.51601 1.09142 -0.67484 0.12941 Iteration 1 RMS(Cart)= 0.04131493 RMS(Int)= 0.00109050 Iteration 2 RMS(Cart)= 0.00129787 RMS(Int)= 0.00019628 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00019628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63790 0.00051 -0.00091 0.00210 0.00123 2.63913 R2 2.64435 0.00013 -0.00149 0.00111 -0.00031 2.64404 R3 2.05839 0.00007 -0.00036 0.00058 0.00022 2.05861 R4 2.65292 -0.00027 -0.00168 0.00229 0.00057 2.65349 R5 2.05612 0.00006 -0.00021 0.00075 0.00054 2.05667 R6 2.66511 -0.00012 0.00216 -0.00192 0.00012 2.66524 R7 2.80169 -0.00003 -0.00255 0.00024 -0.00239 2.79929 R8 2.64420 0.00016 -0.00107 0.00155 0.00044 2.64465 R9 2.83991 0.00031 0.00207 -0.00018 0.00196 2.84187 R10 2.63889 0.00054 -0.00049 0.00197 0.00152 2.64041 R11 2.05846 0.00007 -0.00039 0.00049 0.00010 2.05855 R12 2.05686 0.00008 -0.00030 0.00048 0.00019 2.05705 R13 2.08863 0.00009 0.00109 -0.00022 0.00086 2.08950 R14 3.46487 0.00346 0.00057 0.00247 0.00283 3.46771 R15 2.10345 0.00021 0.00178 -0.00038 0.00140 2.10486 R16 2.09369 0.00002 0.00351 -0.00141 0.00210 2.09579 R17 2.70957 -0.00023 -0.00285 -0.00051 -0.00309 2.70648 R18 2.09127 -0.00011 0.00023 -0.00022 0.00002 2.09129 R19 2.76259 0.00153 0.00785 -0.00006 0.00779 2.77038 R20 3.19201 -0.00233 -0.00870 -0.00279 -0.01143 3.18058 A1 2.09973 -0.00007 0.00009 -0.00092 -0.00082 2.09890 A2 2.09197 -0.00003 -0.00113 0.00061 -0.00053 2.09144 A3 2.09149 0.00010 0.00104 0.00032 0.00135 2.09285 A4 2.09526 0.00004 0.00280 0.00030 0.00299 2.09825 A5 2.09249 -0.00004 -0.00148 -0.00050 -0.00193 2.09056 A6 2.09540 -0.00001 -0.00128 0.00018 -0.00106 2.09435 A7 2.08571 0.00015 -0.00389 0.00070 -0.00313 2.08258 A8 2.11590 0.00003 -0.00363 -0.00250 -0.00576 2.11014 A9 2.08141 -0.00018 0.00727 0.00186 0.00854 2.08995 A10 2.09533 0.00002 0.00180 -0.00071 0.00113 2.09647 A11 2.06434 0.00015 0.00566 0.00104 0.00629 2.07063 A12 2.12246 -0.00018 -0.00692 -0.00052 -0.00710 2.11536 A13 2.09541 -0.00002 0.00011 0.00107 0.00108 2.09649 A14 2.09426 0.00008 0.00063 -0.00038 0.00030 2.09456 A15 2.09351 -0.00006 -0.00074 -0.00069 -0.00138 2.09213 A16 2.09481 -0.00012 -0.00088 -0.00048 -0.00136 2.09345 A17 2.09374 0.00012 0.00101 0.00032 0.00132 2.09506 A18 2.09462 0.00000 -0.00012 0.00015 0.00003 2.09465 A19 1.97700 -0.00001 -0.00019 -0.00283 -0.00289 1.97410 A20 1.95661 -0.00057 0.01025 0.00275 0.01212 1.96874 A21 1.92019 0.00004 -0.00399 0.00193 -0.00190 1.91830 A22 1.88697 0.00043 -0.00384 -0.00140 -0.00482 1.88215 A23 1.81674 0.00009 -0.00639 0.00344 -0.00309 1.81365 A24 1.89996 0.00008 0.00341 -0.00405 -0.00062 1.89934 A25 1.98379 -0.00018 -0.00491 0.00024 -0.00449 1.97930 A26 1.88905 0.00064 0.00100 0.00470 0.00559 1.89464 A27 1.96617 -0.00016 -0.00430 0.00189 -0.00254 1.96363 A28 1.79855 -0.00029 0.00002 -0.00309 -0.00305 1.79550 A29 1.90154 0.00011 0.00332 -0.00101 0.00230 1.90384 A30 1.91682 -0.00012 0.00564 -0.00327 0.00243 1.91925 A31 1.80146 0.00055 0.00120 -0.00080 0.00073 1.80218 A32 1.76137 0.00027 0.00649 0.00208 0.00753 1.76890 A33 1.93311 -0.00103 -0.02427 -0.00200 -0.02611 1.90700 A34 2.08749 0.00008 -0.00194 -0.00042 -0.00263 2.08486 D1 0.00537 0.00001 -0.00332 0.00212 -0.00115 0.00422 D2 3.13817 -0.00006 0.00037 -0.00113 -0.00074 3.13744 D3 -3.13549 0.00003 -0.00263 0.00225 -0.00036 -3.13585 D4 -0.00269 -0.00003 0.00106 -0.00100 0.00006 -0.00263 D5 0.00850 0.00006 0.00326 0.00091 0.00420 0.01269 D6 -3.13964 0.00002 0.00484 -0.00089 0.00393 -3.13571 D7 -3.13382 0.00004 0.00257 0.00079 0.00340 -3.13043 D8 0.00122 -0.00001 0.00416 -0.00102 0.00313 0.00436 D9 -0.01437 -0.00012 -0.00310 -0.00205 -0.00525 -0.01962 D10 3.10758 -0.00019 -0.02179 0.00143 -0.02030 3.08728 D11 3.13603 -0.00006 -0.00680 0.00121 -0.00566 3.13036 D12 -0.02520 -0.00013 -0.02549 0.00469 -0.02072 -0.04592 D13 0.00966 0.00017 0.00965 -0.00106 0.00867 0.01833 D14 -3.08343 0.00027 -0.00247 0.00323 0.00082 -3.08260 D15 -3.11269 0.00023 0.02803 -0.00443 0.02371 -3.08898 D16 0.07741 0.00033 0.01592 -0.00014 0.01586 0.09327 D17 0.20384 0.00038 0.04608 0.00774 0.05404 0.25788 D18 2.34512 0.00050 0.04868 0.00586 0.05480 2.39991 D19 -1.82121 0.00025 0.05698 0.00391 0.06090 -1.76032 D20 -2.95734 0.00032 0.02736 0.01121 0.03880 -2.91854 D21 -0.81606 0.00043 0.02996 0.00933 0.03955 -0.77651 D22 1.30079 0.00018 0.03827 0.00738 0.04565 1.34644 D23 0.00411 -0.00009 -0.00980 0.00411 -0.00573 -0.00162 D24 -3.13554 -0.00001 -0.00642 0.00103 -0.00540 -3.14094 D25 3.09554 -0.00019 0.00311 -0.00028 0.00271 3.09826 D26 -0.04410 -0.00011 0.00648 -0.00336 0.00304 -0.04106 D27 2.88366 -0.00008 -0.02870 -0.00601 -0.03470 2.84896 D28 0.89707 -0.00002 -0.02665 -0.00530 -0.03195 0.86512 D29 -1.22578 -0.00021 -0.03166 -0.00564 -0.03726 -1.26304 D30 -0.20864 0.00002 -0.04129 -0.00165 -0.04288 -0.25152 D31 -2.19522 0.00008 -0.03924 -0.00093 -0.04013 -2.23536 D32 1.96511 -0.00011 -0.04426 -0.00128 -0.04544 1.91967 D33 -0.01321 -0.00002 0.00334 -0.00404 -0.00074 -0.01395 D34 3.13493 0.00003 0.00175 -0.00224 -0.00048 3.13445 D35 3.12643 -0.00010 -0.00003 -0.00097 -0.00107 3.12537 D36 -0.00861 -0.00005 -0.00162 0.00084 -0.00081 -0.00942 D37 2.56819 -0.00090 -0.08194 -0.01153 -0.09357 2.47462 D38 0.56824 -0.00006 -0.05848 -0.00985 -0.06830 0.49994 D39 -1.52351 -0.00100 -0.07812 -0.01429 -0.09244 -1.61595 D40 2.75972 -0.00016 -0.05465 -0.01260 -0.06717 2.69255 D41 0.43974 -0.00063 -0.08585 -0.01298 -0.09876 0.34098 D42 -1.56021 0.00021 -0.06238 -0.01129 -0.07349 -1.63370 D43 -1.08217 0.00020 -0.01788 0.00329 -0.01431 -1.09647 D44 3.09488 0.00026 -0.01276 0.00244 -0.01013 3.08475 D45 1.07081 0.00034 -0.01903 0.00661 -0.01226 1.05855 D46 0.35201 -0.00026 0.05442 0.00320 0.05771 0.40972 D47 -1.54676 -0.00067 0.05807 0.00379 0.06214 -1.48462 Item Value Threshold Converged? Maximum Force 0.003461 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.235388 0.001800 NO RMS Displacement 0.041293 0.001200 NO Predicted change in Energy=-1.831066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155984 -0.642736 -0.053083 2 6 0 -4.761202 -0.702779 -0.015928 3 6 0 -4.004107 0.478579 0.037796 4 6 0 -4.665882 1.724037 0.029660 5 6 0 -6.063853 1.776216 -0.009258 6 6 0 -6.808947 0.594674 -0.042153 7 1 0 -2.107153 -0.565488 -0.080743 8 1 0 -6.737235 -1.563365 -0.089272 9 1 0 -4.261447 -1.669583 -0.020828 10 6 0 -2.527536 0.431597 0.146641 11 6 0 -3.838560 2.979711 0.009867 12 1 0 -6.573139 2.739149 -0.016101 13 1 0 -7.896404 0.637176 -0.065673 14 1 0 -4.412238 3.880601 -0.288912 15 16 0 -1.695149 1.653753 -0.940007 16 8 0 -0.573023 2.122328 -0.121175 17 8 0 -2.860543 2.864761 -1.030076 18 1 0 -3.339337 3.173423 0.978346 19 1 0 -2.218723 0.618532 1.200365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396569 0.000000 3 C 2.428205 1.404167 0.000000 4 C 2.798011 2.429115 1.410382 0.000000 5 C 2.421102 2.800421 2.434878 1.399486 0.000000 6 C 1.399165 2.424322 2.808380 2.423499 1.397243 7 H 4.049663 2.658388 2.168540 3.435289 4.598279 8 H 1.089367 2.156548 3.414040 3.887372 3.407733 9 H 2.155163 1.088342 2.164315 3.418007 3.888744 10 C 3.789422 2.510478 1.481323 2.501321 3.786535 11 C 4.300761 3.796402 2.506761 1.503852 2.529960 12 H 3.407716 3.889728 3.422427 2.161060 1.089339 13 H 2.160415 3.409905 3.896901 3.409785 2.158434 14 H 4.853539 4.604744 3.441957 2.194674 2.689698 15 S 5.095052 3.975908 2.769192 3.125772 4.468430 16 O 6.230544 5.053034 3.807824 4.114958 5.502867 17 O 4.910905 4.167534 2.853411 2.384018 3.533865 18 H 4.853908 4.246790 2.930655 2.181845 3.217226 19 H 4.320180 3.112784 2.135122 2.929381 4.193858 6 7 8 9 10 6 C 0.000000 7 H 4.842968 0.000000 8 H 2.159745 4.736401 0.000000 9 H 3.408383 2.421487 2.479011 0.000000 10 C 4.288673 1.105714 4.664450 2.729368 0.000000 11 C 3.809765 3.946444 5.389962 4.668588 2.868864 12 H 2.157558 5.556064 4.306264 4.978038 4.660278 13 H 1.088541 5.912873 2.487290 4.305353 5.376996 14 H 4.074607 5.012431 5.923026 5.558701 3.954420 15 S 5.298936 2.415184 6.041212 4.298295 1.835031 16 O 6.420804 3.095084 7.182122 5.290853 2.598157 17 O 4.660385 3.638054 5.960047 4.851947 2.723205 18 H 4.441797 4.076691 5.926440 5.030243 2.977980 19 H 4.755479 1.748024 5.180810 3.301439 1.113842 11 12 13 14 15 11 C 0.000000 12 H 2.745263 0.000000 13 H 4.686073 2.484306 0.000000 14 H 1.109044 2.459031 4.765402 0.000000 15 S 2.693443 5.081976 6.344561 3.572863 0.000000 16 O 3.378759 6.032654 7.472662 4.226019 1.466020 17 O 1.432205 3.850623 5.590359 1.997252 1.683091 18 H 1.106661 3.411011 5.318777 1.804760 2.948360 19 H 3.101020 4.993771 5.817152 4.203635 2.434544 16 17 18 19 16 O 0.000000 17 O 2.571002 0.000000 18 H 3.156935 2.087648 0.000000 19 H 2.591564 3.229914 2.798667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984972 -0.942302 -0.181984 2 6 0 -1.710589 -1.494510 -0.035623 3 6 0 -0.601272 -0.662901 0.186924 4 6 0 -0.784675 0.734610 0.236975 5 6 0 -2.064564 1.280703 0.087890 6 6 0 -3.165036 0.443513 -0.113013 7 1 0 0.816405 -2.302914 0.131131 8 1 0 -3.841927 -1.593789 -0.349059 9 1 0 -1.579999 -2.573778 -0.086757 10 6 0 0.746019 -1.235879 0.412356 11 6 0 0.423858 1.614807 0.399065 12 1 0 -2.204096 2.360389 0.126233 13 1 0 -4.160711 0.869719 -0.222107 14 1 0 0.234621 2.675636 0.136749 15 16 0 2.063873 -0.329379 -0.487008 16 8 0 3.182534 -0.335049 0.460504 17 8 0 1.408313 1.218936 -0.562884 18 1 0 0.850594 1.564881 1.418919 19 1 0 0.983745 -1.229426 1.500514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4265989 0.6905922 0.5693202 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 341.2377795169 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000439 0.000758 0.001991 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788588351529E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 0.000126579 0.000160676 -0.000042655 2 6 0.000166700 -0.000052390 0.000005229 3 6 -0.001744265 0.000555381 0.000210101 4 6 0.000519455 0.000155009 0.000239186 5 6 -0.000038982 -0.000276617 -0.000054927 6 6 0.000194881 0.000056411 -0.000052671 7 1 -0.000538448 -0.000141643 -0.000751000 8 1 0.000038542 0.000045587 0.000014555 9 1 -0.000043761 0.000012731 0.000040558 10 6 0.000707900 -0.002138155 0.001875869 11 6 -0.001168108 -0.000554467 -0.000301198 12 1 -0.000033106 0.000004363 -0.000029861 13 1 0.000056714 0.000030962 0.000019284 14 1 0.000113371 -0.000232084 0.000094937 15 16 0.001346441 0.002297760 -0.000218642 16 8 -0.000535590 -0.000343206 -0.000701148 17 8 0.000728349 0.000068603 -0.000274532 18 1 0.000109341 0.000175940 -0.000120249 19 1 -0.000006014 0.000175136 0.000047165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297760 RMS 0.000648899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206812 RMS 0.000321725 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -2.26D-04 DEPred=-1.83D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 4.0363D+00 8.3029D-01 Trust test= 1.24D+00 RLast= 2.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00236 0.00815 0.01831 0.01975 0.01999 Eigenvalues --- 0.02023 0.02124 0.02153 0.02205 0.02245 Eigenvalues --- 0.02399 0.05752 0.06449 0.07458 0.07897 Eigenvalues --- 0.08813 0.10158 0.11947 0.12183 0.13269 Eigenvalues --- 0.15352 0.16001 0.16007 0.16011 0.16142 Eigenvalues --- 0.18732 0.21662 0.21982 0.22336 0.23051 Eigenvalues --- 0.24413 0.25953 0.33144 0.33667 0.33679 Eigenvalues --- 0.33686 0.33796 0.36852 0.37253 0.37426 Eigenvalues --- 0.39656 0.40230 0.40405 0.42052 0.45040 Eigenvalues --- 0.47849 0.48514 0.48981 0.56725 0.67250 Eigenvalues --- 1.19806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.77999571D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21720 -0.05822 -0.39352 0.57481 -0.34027 Iteration 1 RMS(Cart)= 0.01409292 RMS(Int)= 0.00029238 Iteration 2 RMS(Cart)= 0.00016034 RMS(Int)= 0.00026111 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63913 -0.00025 0.00018 -0.00056 -0.00034 2.63880 R2 2.64404 -0.00017 -0.00014 -0.00069 -0.00076 2.64328 R3 2.05861 -0.00006 0.00001 -0.00024 -0.00022 2.05838 R4 2.65349 -0.00022 -0.00022 0.00016 -0.00010 2.65339 R5 2.05667 -0.00003 0.00010 -0.00014 -0.00004 2.05663 R6 2.66524 -0.00034 0.00015 -0.00031 -0.00019 2.66505 R7 2.79929 0.00102 0.00025 0.00110 0.00136 2.80065 R8 2.64465 -0.00009 0.00002 -0.00018 -0.00019 2.64446 R9 2.84187 -0.00039 0.00055 -0.00115 -0.00055 2.84132 R10 2.64041 -0.00028 0.00032 -0.00073 -0.00037 2.64004 R11 2.05855 0.00002 0.00001 -0.00002 -0.00001 2.05854 R12 2.05705 -0.00006 0.00000 -0.00022 -0.00022 2.05682 R13 2.08950 0.00008 0.00062 -0.00063 -0.00002 2.08948 R14 3.46771 0.00221 0.00049 0.00336 0.00369 3.47140 R15 2.10486 0.00007 0.00089 -0.00100 -0.00011 2.10475 R16 2.09579 -0.00027 0.00048 -0.00064 -0.00016 2.09563 R17 2.70648 0.00049 -0.00042 0.00003 -0.00024 2.70624 R18 2.09129 -0.00003 -0.00006 0.00011 0.00005 2.09134 R19 2.77038 -0.00091 0.00153 -0.00035 0.00118 2.77156 R20 3.18058 -0.00018 0.00028 -0.00385 -0.00362 3.17696 A1 2.09890 0.00001 -0.00019 0.00008 -0.00009 2.09881 A2 2.09144 -0.00001 -0.00018 -0.00017 -0.00037 2.09107 A3 2.09285 0.00001 0.00038 0.00010 0.00046 2.09331 A4 2.09825 -0.00013 0.00086 -0.00046 0.00031 2.09856 A5 2.09056 0.00003 -0.00053 -0.00026 -0.00074 2.08982 A6 2.09435 0.00010 -0.00033 0.00072 0.00044 2.09479 A7 2.08258 0.00023 -0.00084 0.00057 -0.00021 2.08237 A8 2.11014 -0.00036 -0.00248 -0.00170 -0.00383 2.10631 A9 2.08995 0.00013 0.00324 0.00122 0.00404 2.09399 A10 2.09647 -0.00017 0.00027 -0.00067 -0.00034 2.09613 A11 2.07063 0.00025 0.00152 0.00116 0.00225 2.07287 A12 2.11536 -0.00009 -0.00179 -0.00054 -0.00198 2.11338 A13 2.09649 0.00002 0.00029 0.00023 0.00042 2.09691 A14 2.09456 0.00002 0.00009 0.00012 0.00026 2.09482 A15 2.09213 -0.00004 -0.00038 -0.00035 -0.00069 2.09145 A16 2.09345 0.00004 -0.00040 0.00026 -0.00012 2.09334 A17 2.09506 0.00001 0.00041 0.00016 0.00055 2.09562 A18 2.09465 -0.00005 -0.00001 -0.00042 -0.00044 2.09421 A19 1.97410 -0.00023 -0.00193 -0.00143 -0.00324 1.97086 A20 1.96874 -0.00038 0.00422 0.00022 0.00354 1.97228 A21 1.91830 0.00010 -0.00084 0.00037 -0.00021 1.91808 A22 1.88215 0.00032 -0.00177 -0.00082 -0.00210 1.88005 A23 1.81365 0.00033 0.00021 0.00378 0.00385 1.81750 A24 1.89934 -0.00007 0.00006 -0.00192 -0.00186 1.89748 A25 1.97930 -0.00006 -0.00109 0.00035 -0.00053 1.97877 A26 1.89464 0.00036 0.00073 -0.00007 0.00023 1.89487 A27 1.96363 0.00008 -0.00083 0.00162 0.00077 1.96440 A28 1.79550 -0.00008 0.00072 -0.00099 -0.00004 1.79546 A29 1.90384 -0.00004 -0.00013 -0.00016 -0.00033 1.90351 A30 1.91925 -0.00027 0.00081 -0.00106 -0.00017 1.91908 A31 1.80218 0.00014 0.00073 -0.00143 -0.00041 1.80177 A32 1.76890 -0.00010 0.00227 0.00180 0.00250 1.77140 A33 1.90700 0.00040 -0.00642 0.00334 -0.00288 1.90412 A34 2.08486 0.00017 -0.00046 -0.00112 -0.00272 2.08214 D1 0.00422 0.00002 -0.00023 -0.00008 -0.00028 0.00394 D2 3.13744 0.00000 0.00022 0.00009 0.00033 3.13776 D3 -3.13585 0.00002 -0.00036 0.00019 -0.00015 -3.13599 D4 -0.00263 0.00000 0.00009 0.00036 0.00046 -0.00217 D5 0.01269 0.00001 0.00075 -0.00003 0.00074 0.01343 D6 -3.13571 0.00000 0.00088 0.00019 0.00105 -3.13466 D7 -3.13043 0.00001 0.00087 -0.00030 0.00061 -3.12982 D8 0.00436 -0.00001 0.00100 -0.00008 0.00091 0.00527 D9 -0.01962 -0.00005 -0.00094 0.00036 -0.00065 -0.02027 D10 3.08728 0.00007 -0.00366 0.00315 -0.00046 3.08682 D11 3.13036 -0.00002 -0.00139 0.00018 -0.00125 3.12911 D12 -0.04592 0.00009 -0.00410 0.00298 -0.00106 -0.04698 D13 0.01833 0.00004 0.00160 -0.00054 0.00112 0.01946 D14 -3.08260 0.00017 0.00201 0.00093 0.00310 -3.07951 D15 -3.08898 -0.00006 0.00437 -0.00324 0.00109 -3.08789 D16 0.09327 0.00007 0.00478 -0.00177 0.00306 0.09633 D17 0.25788 0.00028 0.01377 0.00749 0.02147 0.27935 D18 2.39991 0.00023 0.01318 0.00546 0.01890 2.41882 D19 -1.76032 -0.00005 0.01539 0.00341 0.01879 -1.74153 D20 -2.91854 0.00040 0.01099 0.01028 0.02158 -2.89696 D21 -0.77651 0.00035 0.01039 0.00825 0.01901 -0.75750 D22 1.34644 0.00007 0.01260 0.00620 0.01890 1.36534 D23 -0.00162 -0.00001 -0.00111 0.00044 -0.00067 -0.00230 D24 -3.14094 0.00004 -0.00039 0.00046 0.00009 -3.14084 D25 3.09826 -0.00014 -0.00146 -0.00102 -0.00259 3.09566 D26 -0.04106 -0.00009 -0.00074 -0.00100 -0.00183 -0.04288 D27 2.84896 -0.00001 -0.00708 -0.00126 -0.00846 2.84050 D28 0.86512 -0.00010 -0.00783 -0.00020 -0.00826 0.85687 D29 -1.26304 -0.00006 -0.00883 0.00012 -0.00870 -1.27174 D30 -0.25152 0.00012 -0.00671 0.00023 -0.00651 -0.25803 D31 -2.23536 0.00003 -0.00746 0.00128 -0.00631 -2.24166 D32 1.91967 0.00008 -0.00846 0.00161 -0.00675 1.91292 D33 -0.01395 -0.00001 -0.00007 -0.00016 -0.00026 -0.01421 D34 3.13445 0.00000 -0.00020 -0.00037 -0.00058 3.13388 D35 3.12537 -0.00006 -0.00080 -0.00018 -0.00103 3.12434 D36 -0.00942 -0.00005 -0.00093 -0.00040 -0.00134 -0.01076 D37 2.47462 0.00007 -0.02706 -0.00640 -0.03358 2.44104 D38 0.49994 -0.00038 -0.02119 -0.01015 -0.03121 0.46873 D39 -1.61595 -0.00026 -0.02808 -0.00871 -0.03687 -1.65282 D40 2.69255 -0.00070 -0.02221 -0.01246 -0.03450 2.65806 D41 0.34098 0.00024 -0.02877 -0.00565 -0.03435 0.30663 D42 -1.63370 -0.00020 -0.02289 -0.00940 -0.03197 -1.66568 D43 -1.09647 0.00012 -0.00766 -0.00386 -0.01124 -1.10772 D44 3.08475 0.00006 -0.00716 -0.00371 -0.01072 3.07403 D45 1.05855 0.00028 -0.00772 -0.00256 -0.01025 1.04830 D46 0.40972 -0.00017 0.01974 0.00813 0.02775 0.43746 D47 -1.48462 -0.00041 0.01999 0.00784 0.02806 -1.45656 Item Value Threshold Converged? Maximum Force 0.002207 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.079535 0.001800 NO RMS Displacement 0.014083 0.001200 NO Predicted change in Energy=-2.737649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156189 -0.641566 -0.048078 2 6 0 -4.761512 -0.702460 -0.015269 3 6 0 -4.003169 0.478179 0.035083 4 6 0 -4.663973 1.724042 0.027192 5 6 0 -6.061953 1.776753 -0.006789 6 6 0 -6.808039 0.595966 -0.035789 7 1 0 -2.112461 -0.570556 -0.109423 8 1 0 -6.737728 -1.561966 -0.081798 9 1 0 -4.263103 -1.669927 -0.021530 10 6 0 -2.525828 0.424195 0.139937 11 6 0 -3.838781 2.980627 -0.000319 12 1 0 -6.571096 2.739757 -0.013557 13 1 0 -7.895411 0.639815 -0.054918 14 1 0 -4.413820 3.878003 -0.306641 15 16 0 -1.684841 1.662133 -0.925314 16 8 0 -0.587833 2.143297 -0.079087 17 8 0 -2.858958 2.860115 -1.037756 18 1 0 -3.341356 3.183013 0.967340 19 1 0 -2.214412 0.591167 1.196184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396391 0.000000 3 C 2.428217 1.404111 0.000000 4 C 2.797941 2.428834 1.410283 0.000000 5 C 2.420507 2.799593 2.434468 1.399386 0.000000 6 C 1.398765 2.423758 2.808236 2.423539 1.397048 7 H 4.044816 2.654003 2.166911 3.434248 4.595528 8 H 1.089248 2.156062 3.413746 3.887183 3.407249 9 H 2.154531 1.088321 2.164516 3.417909 3.887889 10 C 3.788234 2.508331 1.482041 2.504791 3.788815 11 C 4.300342 3.796945 2.508092 1.503564 2.528211 12 H 3.406858 3.888889 3.422185 2.161124 1.089334 13 H 2.160296 3.409487 3.896636 3.409470 2.157896 14 H 4.850692 4.602873 3.441543 2.193985 2.687286 15 S 5.105832 3.985648 2.774663 3.128310 4.473917 16 O 6.225995 5.051931 3.801339 4.099023 5.486854 17 O 4.910495 4.166190 2.851986 2.383873 3.534932 18 H 4.856106 4.251972 2.936533 2.182153 3.213742 19 H 4.313400 3.103032 2.135550 2.941139 4.201943 6 7 8 9 10 6 C 0.000000 7 H 4.838868 0.000000 8 H 2.159567 4.730406 0.000000 9 H 3.407517 2.416940 2.477712 0.000000 10 C 4.289255 1.105704 4.661984 2.725719 0.000000 11 C 3.808459 3.950062 5.389405 4.669920 2.877301 12 H 2.156960 5.553989 4.305490 4.977169 4.663645 13 H 1.088425 5.908509 2.487729 4.304613 5.377442 14 H 4.071537 5.012467 5.919829 5.557296 3.961406 15 S 5.308024 2.415251 6.052933 4.308930 1.836983 16 O 6.409920 3.112943 7.179846 5.296376 2.599829 17 O 4.661067 3.631607 5.959321 4.850321 2.726104 18 H 4.440380 4.093762 5.928816 5.037709 2.993453 19 H 4.755963 1.750601 5.170068 3.285195 1.113786 11 12 13 14 15 11 C 0.000000 12 H 2.742944 0.000000 13 H 4.683870 2.482998 0.000000 14 H 1.108958 2.456694 4.761377 0.000000 15 S 2.689516 5.086066 6.354047 3.569337 0.000000 16 O 3.357974 6.013277 7.460680 4.207037 1.466645 17 O 1.432079 3.852719 5.591205 1.997053 1.681177 18 H 1.106687 3.404388 5.315288 1.804500 2.939262 19 H 3.127254 5.006058 5.817334 4.230742 2.434783 16 17 18 19 16 O 0.000000 17 O 2.567272 0.000000 18 H 3.123766 2.087434 0.000000 19 H 2.584799 3.248700 2.835497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989245 -0.935960 -0.176468 2 6 0 -1.715635 -1.491915 -0.039581 3 6 0 -0.602589 -0.664328 0.178951 4 6 0 -0.781716 0.733457 0.233821 5 6 0 -2.061136 1.283027 0.094758 6 6 0 -3.165094 0.449688 -0.101628 7 1 0 0.806583 -2.307937 0.087913 8 1 0 -3.848558 -1.584890 -0.340577 9 1 0 -1.588934 -2.571380 -0.095649 10 6 0 0.742730 -1.247509 0.394502 11 6 0 0.428374 1.612560 0.387331 12 1 0 -2.198004 2.362917 0.136636 13 1 0 -4.160030 0.879385 -0.202282 14 1 0 0.239092 2.672195 0.120625 15 16 0 2.071372 -0.330987 -0.482544 16 8 0 3.170717 -0.322734 0.488239 17 8 0 1.408769 1.211257 -0.576324 18 1 0 0.859240 1.567568 1.405706 19 1 0 0.978640 -1.264362 1.482887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4277028 0.6904126 0.5693173 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 341.2637952289 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000216 0.000584 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) = -0.789035801967E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.000103765 -0.000127683 -0.000019712 2 6 0.000120709 -0.000181800 -0.000031733 3 6 -0.001149153 0.000630809 0.000233673 4 6 0.000724269 0.000030692 0.000125489 5 6 -0.000183271 -0.000134789 -0.000096299 6 6 -0.000049766 0.000206103 0.000002428 7 1 -0.000394239 -0.000063761 -0.000587037 8 1 -0.000039593 -0.000006318 0.000012041 9 1 0.000015957 0.000006786 0.000070132 10 6 0.000553954 -0.001462242 0.001305306 11 6 -0.001246619 -0.000381938 -0.000076870 12 1 -0.000006620 0.000053536 -0.000003479 13 1 -0.000028187 -0.000010518 -0.000008644 14 1 0.000061926 -0.000152207 0.000100498 15 16 0.001644550 0.001719712 0.000341730 16 8 -0.000661958 -0.000619661 -0.000891259 17 8 0.000479385 0.000221530 -0.000403615 18 1 0.000108042 0.000147047 -0.000060972 19 1 -0.000053154 0.000124702 -0.000011677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719712 RMS 0.000542828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531132 RMS 0.000268233 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -4.47D-05 DEPred=-2.74D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 4.0363D+00 3.2367D-01 Trust test= 1.63D+00 RLast= 1.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00171 0.00806 0.01839 0.01978 0.01981 Eigenvalues --- 0.02019 0.02133 0.02153 0.02204 0.02206 Eigenvalues --- 0.02338 0.05501 0.06367 0.07253 0.07903 Eigenvalues --- 0.08530 0.09988 0.11917 0.12049 0.12809 Eigenvalues --- 0.15644 0.15992 0.16004 0.16010 0.16063 Eigenvalues --- 0.19014 0.21684 0.21989 0.22375 0.23170 Eigenvalues --- 0.24556 0.26184 0.32985 0.33672 0.33679 Eigenvalues --- 0.33709 0.33740 0.36783 0.37213 0.37348 Eigenvalues --- 0.39655 0.40236 0.40577 0.42039 0.44331 Eigenvalues --- 0.47899 0.48539 0.48886 0.51511 0.66214 Eigenvalues --- 1.19007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.45731288D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.48269 -1.10706 -1.37083 1.09690 -0.10169 Iteration 1 RMS(Cart)= 0.02022557 RMS(Int)= 0.00025408 Iteration 2 RMS(Cart)= 0.00031778 RMS(Int)= 0.00003209 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63880 0.00001 0.00034 -0.00066 -0.00033 2.63847 R2 2.64328 0.00015 -0.00032 0.00045 0.00013 2.64341 R3 2.05838 0.00003 -0.00006 0.00000 -0.00006 2.05832 R4 2.65339 0.00007 0.00068 0.00020 0.00087 2.65426 R5 2.05663 0.00000 0.00020 -0.00025 -0.00005 2.05658 R6 2.66505 -0.00032 -0.00135 -0.00014 -0.00154 2.66351 R7 2.80065 0.00076 0.00275 0.00028 0.00298 2.80363 R8 2.64446 0.00020 0.00060 0.00057 0.00117 2.64563 R9 2.84132 -0.00034 -0.00108 -0.00089 -0.00196 2.83936 R10 2.64004 -0.00005 0.00022 -0.00080 -0.00057 2.63947 R11 2.05854 0.00005 0.00025 0.00000 0.00025 2.05880 R12 2.05682 0.00003 -0.00008 0.00006 -0.00002 2.05680 R13 2.08948 0.00004 -0.00013 0.00018 0.00005 2.08953 R14 3.47140 0.00153 0.00543 -0.00045 0.00498 3.47638 R15 2.10475 -0.00001 -0.00046 -0.00027 -0.00073 2.10402 R16 2.09563 -0.00018 -0.00119 0.00063 -0.00055 2.09507 R17 2.70624 0.00067 0.00025 0.00098 0.00127 2.70750 R18 2.09134 0.00002 0.00004 0.00059 0.00063 2.09196 R19 2.77156 -0.00121 0.00028 -0.00062 -0.00035 2.77121 R20 3.17696 0.00029 -0.00270 0.00110 -0.00154 3.17542 A1 2.09881 -0.00004 -0.00050 0.00004 -0.00046 2.09835 A2 2.09107 0.00005 -0.00014 0.00031 0.00017 2.09123 A3 2.09331 -0.00001 0.00065 -0.00035 0.00029 2.09360 A4 2.09856 -0.00005 0.00016 0.00038 0.00053 2.09908 A5 2.08982 0.00005 -0.00097 0.00033 -0.00064 2.08918 A6 2.09479 0.00001 0.00081 -0.00071 0.00010 2.09489 A7 2.08237 0.00016 0.00068 -0.00045 0.00028 2.08265 A8 2.10631 -0.00033 -0.00660 -0.00119 -0.00771 2.09860 A9 2.09399 0.00017 0.00592 0.00161 0.00754 2.10153 A10 2.09613 -0.00009 -0.00117 0.00007 -0.00109 2.09504 A11 2.07287 0.00019 0.00309 0.00211 0.00522 2.07809 A12 2.11338 -0.00010 -0.00225 -0.00197 -0.00419 2.10919 A13 2.09691 0.00005 0.00103 0.00016 0.00119 2.09810 A14 2.09482 -0.00004 0.00012 -0.00054 -0.00042 2.09440 A15 2.09145 0.00000 -0.00116 0.00038 -0.00077 2.09068 A16 2.09334 -0.00003 -0.00027 -0.00019 -0.00045 2.09289 A17 2.09562 0.00000 0.00082 -0.00027 0.00055 2.09616 A18 2.09421 0.00003 -0.00056 0.00046 -0.00010 2.09412 A19 1.97086 -0.00023 -0.00643 -0.00140 -0.00785 1.96301 A20 1.97228 -0.00014 0.00456 0.00129 0.00580 1.97808 A21 1.91808 0.00004 0.00107 -0.00072 0.00040 1.91849 A22 1.88005 0.00016 -0.00271 -0.00100 -0.00368 1.87637 A23 1.81750 0.00027 0.00805 0.00094 0.00899 1.82649 A24 1.89748 -0.00007 -0.00435 0.00093 -0.00345 1.89403 A25 1.97877 -0.00002 -0.00017 -0.00085 -0.00106 1.97771 A26 1.89487 0.00024 0.00305 0.00094 0.00404 1.89891 A27 1.96440 0.00004 0.00198 -0.00078 0.00123 1.96563 A28 1.79546 0.00001 -0.00039 0.00091 0.00053 1.79598 A29 1.90351 -0.00005 -0.00188 0.00010 -0.00178 1.90173 A30 1.91908 -0.00024 -0.00292 -0.00015 -0.00311 1.91597 A31 1.80177 0.00006 -0.00035 0.00075 0.00037 1.80214 A32 1.77140 -0.00022 0.00322 0.00109 0.00439 1.77579 A33 1.90412 0.00053 -0.00199 0.00157 -0.00048 1.90365 A34 2.08214 0.00017 -0.00296 0.00207 -0.00082 2.08132 D1 0.00394 0.00003 0.00086 -0.00027 0.00056 0.00450 D2 3.13776 0.00000 0.00031 -0.00079 -0.00051 3.13726 D3 -3.13599 0.00002 0.00074 -0.00019 0.00054 -3.13545 D4 -0.00217 -0.00001 0.00018 -0.00071 -0.00053 -0.00270 D5 0.01343 -0.00001 0.00054 -0.00099 -0.00046 0.01297 D6 -3.13466 -0.00002 0.00018 -0.00008 0.00012 -3.13454 D7 -3.12982 0.00000 0.00066 -0.00108 -0.00044 -3.13026 D8 0.00527 -0.00001 0.00030 -0.00016 0.00014 0.00541 D9 -0.02027 -0.00002 -0.00066 0.00084 0.00020 -0.02007 D10 3.08682 0.00008 0.00454 0.00002 0.00451 3.09133 D11 3.12911 0.00000 -0.00010 0.00136 0.00128 3.13039 D12 -0.04698 0.00011 0.00511 0.00054 0.00559 -0.04139 D13 0.01946 0.00000 -0.00095 -0.00015 -0.00110 0.01835 D14 -3.07951 0.00008 0.00623 -0.00565 0.00067 -3.07884 D15 -3.08789 -0.00009 -0.00574 0.00072 -0.00511 -3.09300 D16 0.09633 -0.00002 0.00144 -0.00478 -0.00334 0.09299 D17 0.27935 0.00021 0.02685 0.00974 0.03658 0.31593 D18 2.41882 0.00014 0.02176 0.00832 0.03007 2.44888 D19 -1.74153 -0.00002 0.02004 0.00988 0.02992 -1.71161 D20 -2.89696 0.00031 0.03186 0.00887 0.04078 -2.85618 D21 -0.75750 0.00024 0.02677 0.00746 0.03427 -0.72323 D22 1.36534 0.00009 0.02506 0.00901 0.03413 1.39946 D23 -0.00230 0.00002 0.00234 -0.00112 0.00122 -0.00108 D24 -3.14084 0.00002 0.00232 -0.00158 0.00074 -3.14010 D25 3.09566 -0.00005 -0.00499 0.00461 -0.00035 3.09531 D26 -0.04288 -0.00005 -0.00500 0.00415 -0.00083 -0.04372 D27 2.84050 0.00001 -0.01043 -0.00105 -0.01150 2.82900 D28 0.85687 -0.00014 -0.01176 -0.00227 -0.01406 0.84281 D29 -1.27174 -0.00003 -0.01150 -0.00222 -0.01376 -1.28550 D30 -0.25803 0.00008 -0.00313 -0.00666 -0.00980 -0.26782 D31 -2.24166 -0.00006 -0.00447 -0.00788 -0.01235 -2.25401 D32 1.91292 0.00004 -0.00420 -0.00783 -0.01205 1.90086 D33 -0.01421 -0.00002 -0.00215 0.00169 -0.00044 -0.01465 D34 3.13388 -0.00001 -0.00180 0.00077 -0.00102 3.13285 D35 3.12434 -0.00002 -0.00213 0.00215 0.00004 3.12438 D36 -0.01076 -0.00001 -0.00178 0.00124 -0.00054 -0.01130 D37 2.44104 0.00020 -0.03975 -0.00143 -0.04120 2.39985 D38 0.46873 -0.00031 -0.03858 -0.00373 -0.04231 0.42642 D39 -1.65282 -0.00007 -0.04698 -0.00309 -0.05005 -1.70287 D40 2.65806 -0.00058 -0.04581 -0.00539 -0.05117 2.60689 D41 0.30663 0.00029 -0.04111 -0.00204 -0.04311 0.26352 D42 -1.66568 -0.00022 -0.03994 -0.00434 -0.04423 -1.70990 D43 -1.10772 0.00016 -0.00763 0.00610 -0.00160 -1.10932 D44 3.07403 0.00007 -0.00865 0.00618 -0.00253 3.07150 D45 1.04830 0.00022 -0.00503 0.00566 0.00058 1.04888 D46 0.43746 -0.00015 0.02907 -0.00224 0.02682 0.46428 D47 -1.45656 -0.00030 0.02875 -0.00407 0.02466 -1.43190 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.102411 0.001800 NO RMS Displacement 0.020210 0.001200 NO Predicted change in Energy=-3.054271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155899 -0.640638 -0.038549 2 6 0 -4.761298 -0.701490 -0.010135 3 6 0 -4.001861 0.479264 0.033431 4 6 0 -4.661244 1.724943 0.023482 5 6 0 -6.059937 1.777249 -0.007158 6 6 0 -6.807092 0.597343 -0.029270 7 1 0 -2.124529 -0.577052 -0.160725 8 1 0 -6.737741 -1.561005 -0.066487 9 1 0 -4.263611 -1.669313 -0.013530 10 6 0 -2.522729 0.413273 0.127959 11 6 0 -3.842226 2.984119 -0.012136 12 1 0 -6.568970 2.740442 -0.016237 13 1 0 -7.894464 0.642286 -0.044829 14 1 0 -4.420481 3.874811 -0.330612 15 16 0 -1.669584 1.674983 -0.903756 16 8 0 -0.601204 2.161475 -0.024894 17 8 0 -2.851536 2.861602 -1.039897 18 1 0 -3.352190 3.200896 0.956557 19 1 0 -2.203864 0.547399 1.186255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396217 0.000000 3 C 2.428836 1.404573 0.000000 4 C 2.798895 2.428728 1.409468 0.000000 5 C 2.419993 2.798324 2.433534 1.400006 0.000000 6 C 1.398833 2.423346 2.808415 2.424651 1.396749 7 H 4.033723 2.643997 2.162840 3.430457 4.588437 8 H 1.089218 2.155984 3.414340 3.888109 3.406886 9 H 2.153963 1.088295 2.164972 3.417669 3.886595 10 C 3.786606 2.504588 1.483618 2.510904 3.793485 11 C 4.300307 3.798475 2.510350 1.502525 2.524837 12 H 3.406292 3.887752 3.421322 2.161536 1.089467 13 H 2.160680 3.409350 3.896801 3.410356 2.157556 14 H 4.846262 4.600151 3.440568 2.192095 2.681829 15 S 5.122275 4.000610 2.783447 3.132458 4.482136 16 O 6.221468 5.050067 3.794430 4.083726 5.472267 17 O 4.918048 4.171717 2.854963 2.387008 3.540650 18 H 4.858847 4.260128 2.946440 2.182358 3.207399 19 H 4.304668 3.087320 2.136923 2.962662 4.219724 6 7 8 9 10 6 C 0.000000 7 H 4.829377 0.000000 8 H 2.159782 4.717920 0.000000 9 H 3.406945 2.406320 2.477065 0.000000 10 C 4.291198 1.105733 4.658531 2.718061 0.000000 11 C 3.806235 3.956577 5.389351 4.672473 2.893087 12 H 2.156327 5.547946 4.305050 4.976006 4.669966 13 H 1.088412 5.898506 2.488568 4.304366 5.379391 14 H 4.065528 5.011919 5.915027 5.555399 3.974166 15 S 5.321656 2.414690 6.071149 4.325020 1.839621 16 O 6.399967 3.136638 7.177442 5.299839 2.602274 17 O 4.668475 3.622957 5.967375 4.855572 2.732456 18 H 4.436968 4.126543 5.931633 5.048831 3.024140 19 H 4.761272 1.756428 5.154685 3.255128 1.113398 11 12 13 14 15 11 C 0.000000 12 H 2.737613 0.000000 13 H 4.680372 2.481937 0.000000 14 H 1.108664 2.449823 4.753888 0.000000 15 S 2.688717 5.091844 6.368151 3.568637 0.000000 16 O 3.343820 5.995791 7.449831 4.197125 1.466462 17 O 1.432749 3.857703 5.598807 1.997814 1.680360 18 H 1.107020 3.392052 5.308626 1.803389 2.936041 19 H 3.171431 5.030863 5.823015 4.276207 2.434142 16 17 18 19 16 O 0.000000 17 O 2.566009 0.000000 18 H 3.100252 2.086049 0.000000 19 H 2.576944 3.275785 2.900424 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995258 -0.930410 -0.167372 2 6 0 -1.722003 -1.489434 -0.041936 3 6 0 -0.604530 -0.665115 0.169197 4 6 0 -0.778835 0.732272 0.228572 5 6 0 -2.058676 1.284944 0.099815 6 6 0 -3.166628 0.455674 -0.089032 7 1 0 0.790579 -2.310652 0.015066 8 1 0 -3.857502 -1.576951 -0.325220 9 1 0 -1.599033 -2.569189 -0.100191 10 6 0 0.738775 -1.263375 0.366024 11 6 0 0.429796 1.613157 0.372919 12 1 0 -2.192549 2.365235 0.144410 13 1 0 -4.160945 0.888805 -0.180524 14 1 0 0.237808 2.669995 0.098379 15 16 0 2.082410 -0.330502 -0.475759 16 8 0 3.157282 -0.315524 0.521706 17 8 0 1.414081 1.207298 -0.585845 18 1 0 0.862451 1.578966 1.391316 19 1 0 0.973887 -1.318662 1.452910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255872 0.6896154 0.5684591 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 341.1900006267 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000578 0.000400 0.000610 Ang= -0.11 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) = -0.789532554019E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.000215510 -0.000199498 0.000011128 2 6 -0.000301180 -0.000137325 0.000098891 3 6 0.000002316 0.000347560 0.000021053 4 6 0.000445307 -0.000240083 -0.000196823 5 6 -0.000261421 -0.000099229 0.000022304 6 6 -0.000033969 0.000301577 0.000052852 7 1 0.000031670 0.000040557 -0.000173844 8 1 -0.000057807 -0.000001066 0.000001041 9 1 0.000052453 0.000000408 0.000025650 10 6 -0.000174097 -0.000259080 0.000451872 11 6 -0.000271414 -0.000045344 0.000140810 12 1 0.000039694 0.000036047 -0.000004266 13 1 -0.000028047 -0.000055898 -0.000040264 14 1 0.000046296 0.000011916 -0.000073419 15 16 0.000968156 0.001123674 0.000565522 16 8 -0.000511223 -0.000633483 -0.000712627 17 8 -0.000059117 -0.000091705 -0.000153776 18 1 0.000010701 -0.000006633 -0.000002880 19 1 -0.000113829 -0.000092395 -0.000033223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123674 RMS 0.000296077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009687 RMS 0.000144389 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -4.97D-05 DEPred=-3.05D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.4880D-01 Trust test= 1.63D+00 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00172 0.00800 0.01721 0.01896 0.01989 Eigenvalues --- 0.02018 0.02132 0.02153 0.02194 0.02219 Eigenvalues --- 0.02366 0.05294 0.06266 0.07017 0.07884 Eigenvalues --- 0.08054 0.10244 0.11718 0.12010 0.12432 Eigenvalues --- 0.15453 0.16002 0.16008 0.16010 0.16078 Eigenvalues --- 0.19017 0.21665 0.21979 0.22271 0.22983 Eigenvalues --- 0.24337 0.25912 0.32252 0.33673 0.33676 Eigenvalues --- 0.33709 0.33723 0.36669 0.37164 0.37321 Eigenvalues --- 0.39647 0.40236 0.40723 0.41828 0.42545 Eigenvalues --- 0.47860 0.48340 0.48694 0.50777 0.65390 Eigenvalues --- 1.16766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.93456173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44311 -0.65396 0.07358 0.32348 -0.18621 Iteration 1 RMS(Cart)= 0.00603067 RMS(Int)= 0.00003730 Iteration 2 RMS(Cart)= 0.00002918 RMS(Int)= 0.00002841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63847 -0.00008 -0.00038 0.00000 -0.00038 2.63809 R2 2.64341 0.00018 0.00015 0.00040 0.00056 2.64397 R3 2.05832 0.00003 -0.00004 0.00012 0.00008 2.05840 R4 2.65426 0.00024 0.00031 0.00070 0.00101 2.65527 R5 2.05658 0.00002 -0.00011 0.00017 0.00006 2.05664 R6 2.66351 -0.00028 -0.00050 -0.00047 -0.00097 2.66254 R7 2.80363 0.00002 0.00098 -0.00042 0.00056 2.80419 R8 2.64563 0.00020 0.00044 0.00048 0.00091 2.64654 R9 2.83936 -0.00007 -0.00087 0.00016 -0.00069 2.83867 R10 2.63947 -0.00008 -0.00049 0.00005 -0.00044 2.63904 R11 2.05880 0.00001 0.00006 0.00003 0.00009 2.05889 R12 2.05680 0.00003 -0.00002 0.00008 0.00006 2.05686 R13 2.08953 0.00002 0.00002 0.00003 0.00006 2.08959 R14 3.47638 0.00053 0.00071 0.00176 0.00245 3.47883 R15 2.10402 -0.00008 -0.00031 -0.00016 -0.00047 2.10354 R16 2.09507 0.00001 -0.00018 0.00003 -0.00015 2.09492 R17 2.70750 0.00011 0.00082 -0.00023 0.00061 2.70811 R18 2.09196 0.00000 0.00029 -0.00014 0.00015 2.09211 R19 2.77121 -0.00101 -0.00058 -0.00064 -0.00122 2.76999 R20 3.17542 0.00005 0.00004 -0.00195 -0.00192 3.17350 A1 2.09835 -0.00003 -0.00006 -0.00013 -0.00019 2.09816 A2 2.09123 0.00007 0.00016 0.00034 0.00049 2.09173 A3 2.09360 -0.00003 -0.00010 -0.00020 -0.00030 2.09329 A4 2.09908 0.00003 0.00003 0.00030 0.00033 2.09941 A5 2.08918 0.00003 0.00001 0.00013 0.00014 2.08932 A6 2.09489 -0.00006 -0.00004 -0.00043 -0.00047 2.09442 A7 2.08265 -0.00002 0.00017 -0.00031 -0.00013 2.08252 A8 2.09860 -0.00001 -0.00216 0.00040 -0.00172 2.09688 A9 2.10153 0.00002 0.00207 -0.00013 0.00187 2.10340 A10 2.09504 0.00002 -0.00036 0.00019 -0.00017 2.09487 A11 2.07809 0.00007 0.00147 0.00014 0.00156 2.07965 A12 2.10919 -0.00009 -0.00111 -0.00024 -0.00131 2.10787 A13 2.09810 0.00002 0.00030 0.00010 0.00040 2.09850 A14 2.09440 -0.00006 -0.00027 -0.00033 -0.00059 2.09381 A15 2.09068 0.00004 -0.00003 0.00022 0.00020 2.09087 A16 2.09289 -0.00003 -0.00007 -0.00013 -0.00019 2.09270 A17 2.09616 -0.00004 -0.00001 -0.00031 -0.00031 2.09585 A18 2.09412 0.00007 0.00007 0.00043 0.00051 2.09462 A19 1.96301 -0.00004 -0.00239 0.00059 -0.00177 1.96124 A20 1.97808 0.00006 0.00182 0.00037 0.00208 1.98016 A21 1.91849 -0.00004 0.00005 -0.00028 -0.00021 1.91828 A22 1.87637 -0.00007 -0.00093 -0.00164 -0.00252 1.87385 A23 1.82649 0.00005 0.00251 0.00052 0.00302 1.82951 A24 1.89403 0.00003 -0.00099 0.00044 -0.00053 1.89350 A25 1.97771 0.00004 -0.00010 0.00060 0.00052 1.97823 A26 1.89891 0.00007 0.00057 0.00019 0.00072 1.89963 A27 1.96563 -0.00002 0.00052 -0.00006 0.00046 1.96609 A28 1.79598 -0.00007 0.00054 -0.00132 -0.00077 1.79522 A29 1.90173 0.00002 -0.00058 0.00041 -0.00017 1.90156 A30 1.91597 -0.00004 -0.00099 0.00006 -0.00091 1.91506 A31 1.80214 -0.00003 -0.00021 0.00003 -0.00016 1.80198 A32 1.77579 -0.00018 0.00099 -0.00002 0.00079 1.77658 A33 1.90365 0.00038 0.00194 0.00223 0.00420 1.90785 A34 2.08132 0.00007 0.00016 0.00022 0.00027 2.08160 D1 0.00450 0.00001 0.00015 -0.00022 -0.00007 0.00444 D2 3.13726 0.00000 -0.00023 0.00005 -0.00018 3.13708 D3 -3.13545 0.00000 0.00013 -0.00054 -0.00041 -3.13586 D4 -0.00270 -0.00001 -0.00025 -0.00027 -0.00052 -0.00322 D5 0.01297 -0.00001 -0.00056 -0.00051 -0.00108 0.01190 D6 -3.13454 -0.00002 -0.00023 -0.00098 -0.00122 -3.13576 D7 -3.13026 0.00000 -0.00054 -0.00020 -0.00073 -3.13099 D8 0.00541 -0.00001 -0.00021 -0.00067 -0.00088 0.00454 D9 -0.02007 0.00000 0.00057 0.00109 0.00165 -0.01842 D10 3.09133 0.00002 0.00245 -0.00029 0.00217 3.09350 D11 3.13039 0.00001 0.00095 0.00081 0.00176 3.13215 D12 -0.04139 0.00003 0.00283 -0.00056 0.00228 -0.03911 D13 0.01835 -0.00001 -0.00089 -0.00123 -0.00211 0.01624 D14 -3.07884 -0.00002 -0.00072 -0.00343 -0.00415 -3.08299 D15 -3.09300 -0.00003 -0.00271 0.00014 -0.00257 -3.09557 D16 0.09299 -0.00004 -0.00254 -0.00206 -0.00461 0.08839 D17 0.31593 0.00013 0.00952 0.00488 0.01443 0.33036 D18 2.44888 0.00006 0.00782 0.00344 0.01129 2.46018 D19 -1.71161 0.00012 0.00783 0.00406 0.01189 -1.69972 D20 -2.85618 0.00015 0.01141 0.00349 0.01492 -2.84126 D21 -0.72323 0.00008 0.00971 0.00204 0.01179 -0.71144 D22 1.39946 0.00014 0.00971 0.00267 0.01238 1.41184 D23 -0.00108 0.00001 0.00049 0.00051 0.00099 -0.00008 D24 -3.14010 0.00001 0.00028 0.00048 0.00076 -3.13935 D25 3.09531 0.00002 0.00040 0.00275 0.00314 3.09845 D26 -0.04372 0.00002 0.00019 0.00272 0.00290 -0.04082 D27 2.82900 -0.00004 -0.00178 -0.00007 -0.00185 2.82714 D28 0.84281 -0.00002 -0.00273 0.00109 -0.00165 0.84116 D29 -1.28550 0.00000 -0.00223 0.00092 -0.00131 -1.28681 D30 -0.26782 -0.00005 -0.00164 -0.00229 -0.00393 -0.27176 D31 -2.25401 -0.00003 -0.00259 -0.00113 -0.00373 -2.25775 D32 1.90086 -0.00001 -0.00209 -0.00131 -0.00339 1.89748 D33 -0.01465 0.00000 0.00024 0.00037 0.00060 -0.01405 D34 3.13285 0.00002 -0.00009 0.00084 0.00075 3.13360 D35 3.12438 0.00000 0.00046 0.00039 0.00084 3.12522 D36 -0.01130 0.00002 0.00012 0.00086 0.00098 -0.01031 D37 2.39985 0.00025 -0.00860 0.00174 -0.00688 2.39297 D38 0.42642 -0.00009 -0.01097 -0.00067 -0.01163 0.41479 D39 -1.70287 0.00020 -0.01113 0.00153 -0.00962 -1.71249 D40 2.60689 -0.00014 -0.01349 -0.00088 -0.01436 2.59253 D41 0.26352 0.00023 -0.00915 0.00153 -0.00762 0.25590 D42 -1.70990 -0.00011 -0.01152 -0.00087 -0.01237 -1.72227 D43 -1.10932 0.00002 -0.00045 -0.00003 -0.00045 -1.10977 D44 3.07150 -0.00002 -0.00088 -0.00011 -0.00097 3.07053 D45 1.04888 0.00001 -0.00007 0.00007 0.00001 1.04889 D46 0.46428 0.00000 0.00669 -0.00007 0.00660 0.47088 D47 -1.43190 -0.00003 0.00585 -0.00085 0.00501 -1.42688 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.033926 0.001800 NO RMS Displacement 0.006030 0.001200 NO Predicted change in Energy=-6.377817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156021 -0.640744 -0.034357 2 6 0 -4.761596 -0.701381 -0.006747 3 6 0 -4.001554 0.479770 0.032515 4 6 0 -4.660641 1.725013 0.021083 5 6 0 -6.059830 1.777126 -0.009308 6 6 0 -6.807216 0.597589 -0.028490 7 1 0 -2.127169 -0.576554 -0.178678 8 1 0 -6.738272 -1.560985 -0.059323 9 1 0 -4.263675 -1.669128 -0.007288 10 6 0 -2.522019 0.411135 0.123441 11 6 0 -3.843696 2.985120 -0.013702 12 1 0 -6.568420 2.740589 -0.020242 13 1 0 -7.894622 0.642273 -0.044566 14 1 0 -4.421850 3.874730 -0.335087 15 16 0 -1.665456 1.680986 -0.897714 16 8 0 -0.601684 2.162771 -0.011775 17 8 0 -2.849242 2.863803 -1.038416 18 1 0 -3.356308 3.204113 0.955919 19 1 0 -2.201189 0.534363 1.182204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.429352 1.405106 0.000000 4 C 2.799294 2.428653 1.408956 0.000000 5 C 2.419913 2.797930 2.433389 1.400489 0.000000 6 C 1.399128 2.423294 2.808797 2.425145 1.396517 7 H 4.031947 2.642981 2.161884 3.428643 4.586318 8 H 1.089258 2.156138 3.415076 3.888547 3.406724 9 H 2.153899 1.088329 2.165191 3.417394 3.886238 10 C 3.786465 2.504065 1.483914 2.512062 3.794688 11 C 4.300485 3.799063 2.510744 1.502158 2.523989 12 H 3.406418 3.887409 3.420948 2.161648 1.089515 13 H 2.160780 3.409206 3.897220 3.411052 2.157683 14 H 4.846370 4.600438 3.440572 2.192068 2.681241 15 S 5.128449 4.006941 2.786683 3.133250 4.484310 16 O 6.221806 5.050570 3.793886 4.082627 5.471753 17 O 4.921867 4.175162 2.856279 2.387582 3.542289 18 H 4.858186 4.260804 2.948061 2.182416 3.205774 19 H 4.301349 3.081616 2.136840 2.968966 4.225314 6 7 8 9 10 6 C 0.000000 7 H 4.827422 0.000000 8 H 2.159895 4.716526 0.000000 9 H 3.407060 2.405774 2.477506 0.000000 10 C 4.291941 1.105762 4.658267 2.716238 0.000000 11 C 3.805650 3.957170 5.389594 4.673163 2.896729 12 H 2.156279 5.545560 4.305103 4.975703 4.671227 13 H 1.088443 5.896358 2.488314 4.304386 5.380196 14 H 4.064926 5.010385 5.915138 5.555793 3.976946 15 S 5.326067 2.413851 6.078383 4.332074 1.840918 16 O 6.399898 3.139882 7.178185 5.300344 2.602729 17 O 4.671321 3.618921 5.971761 4.859147 2.733600 18 H 4.435290 4.134191 5.930815 5.049709 3.031467 19 H 4.762905 1.758299 5.149466 3.244089 1.113148 11 12 13 14 15 11 C 0.000000 12 H 2.735683 0.000000 13 H 4.679732 2.482405 0.000000 14 H 1.108584 2.448094 4.753244 0.000000 15 S 2.688303 5.092325 6.372543 3.567461 0.000000 16 O 3.344682 5.994654 7.449828 4.198691 1.465815 17 O 1.433073 3.857998 5.601678 1.997435 1.679346 18 H 1.107099 3.389013 5.306627 1.803276 2.935108 19 H 3.183431 5.038454 5.825101 4.288539 2.434710 16 17 18 19 16 O 0.000000 17 O 2.568453 0.000000 18 H 3.099803 2.085738 0.000000 19 H 2.575988 3.282898 2.917718 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997529 -0.929586 -0.163934 2 6 0 -1.724460 -1.489193 -0.041476 3 6 0 -0.605186 -0.665404 0.165696 4 6 0 -0.778395 0.731562 0.226038 5 6 0 -2.058617 1.285124 0.099658 6 6 0 -3.167592 0.457007 -0.086510 7 1 0 0.787859 -2.309309 -0.009647 8 1 0 -3.860922 -1.575323 -0.319044 9 1 0 -1.602185 -2.569113 -0.098761 10 6 0 0.737797 -1.267093 0.356401 11 6 0 0.429175 1.613109 0.371384 12 1 0 -2.191158 2.365622 0.144369 13 1 0 -4.161834 0.890632 -0.176840 14 1 0 0.237499 2.669641 0.095780 15 16 0 2.086074 -0.327900 -0.473686 16 8 0 3.155284 -0.318316 0.528967 17 8 0 1.415896 1.207852 -0.585615 18 1 0 0.861052 1.579974 1.390233 19 1 0 0.971905 -1.335168 1.442522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255630 0.6890716 0.5679243 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 341.1483095004 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000559 0.000123 0.000132 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) = -0.789635766217E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000236930 -0.000110272 -0.000000625 2 6 -0.000256353 0.000003623 0.000079775 3 6 0.000147170 0.000057480 -0.000026027 4 6 0.000106348 -0.000205497 -0.000098157 5 6 -0.000166999 -0.000091554 0.000039442 6 6 0.000039781 0.000247236 0.000020778 7 1 0.000098762 0.000031914 -0.000004967 8 1 -0.000018865 0.000012202 0.000011213 9 1 0.000036324 0.000013875 0.000002646 10 6 -0.000280222 0.000070521 0.000143784 11 6 0.000042767 0.000104296 0.000007616 12 1 0.000030990 0.000006097 -0.000003285 13 1 0.000001460 -0.000030933 -0.000017087 14 1 -0.000038442 0.000032158 -0.000054621 15 16 0.000588241 0.000404995 0.000259636 16 8 -0.000305053 -0.000340678 -0.000372632 17 8 -0.000148192 -0.000010251 0.000033886 18 1 -0.000049764 -0.000048794 0.000009439 19 1 -0.000064885 -0.000146418 -0.000030813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588241 RMS 0.000159385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558576 RMS 0.000080445 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -1.03D-05 DEPred=-6.38D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 4.0363D+00 1.3306D-01 Trust test= 1.62D+00 RLast= 4.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00167 0.00710 0.01468 0.01895 0.01982 Eigenvalues --- 0.02019 0.02131 0.02153 0.02197 0.02213 Eigenvalues --- 0.02344 0.05255 0.05996 0.06462 0.07842 Eigenvalues --- 0.07894 0.10048 0.11943 0.12136 0.12369 Eigenvalues --- 0.15093 0.15998 0.16004 0.16011 0.16080 Eigenvalues --- 0.18977 0.21591 0.21953 0.22170 0.22854 Eigenvalues --- 0.24287 0.26046 0.30988 0.33663 0.33674 Eigenvalues --- 0.33691 0.33731 0.36276 0.37248 0.37275 Eigenvalues --- 0.39300 0.40113 0.40682 0.40845 0.42360 Eigenvalues --- 0.47889 0.48434 0.48960 0.50898 0.65744 Eigenvalues --- 1.11870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.42299969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71695 -0.66207 -0.44608 0.43855 -0.04735 Iteration 1 RMS(Cart)= 0.00361843 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 -0.00017 -0.00010 -0.00074 -0.00085 2.63724 R2 2.64397 0.00010 0.00069 -0.00017 0.00051 2.64448 R3 2.05840 0.00000 0.00015 -0.00018 -0.00003 2.05837 R4 2.65527 0.00002 0.00084 -0.00037 0.00047 2.65573 R5 2.05664 0.00000 0.00008 -0.00006 0.00002 2.05667 R6 2.66254 -0.00011 -0.00070 0.00002 -0.00068 2.66186 R7 2.80419 -0.00013 -0.00008 -0.00013 -0.00021 2.80399 R8 2.64654 0.00005 0.00081 -0.00026 0.00055 2.64709 R9 2.83867 0.00002 -0.00030 0.00013 -0.00019 2.83848 R10 2.63904 -0.00016 -0.00013 -0.00069 -0.00082 2.63822 R11 2.05889 -0.00001 0.00009 -0.00011 -0.00002 2.05887 R12 2.05686 0.00000 0.00014 -0.00017 -0.00003 2.05682 R13 2.08959 0.00001 0.00009 0.00009 0.00018 2.08977 R14 3.47883 0.00019 0.00072 0.00008 0.00082 3.47965 R15 2.10354 -0.00006 -0.00027 -0.00012 -0.00039 2.10315 R16 2.09492 0.00006 0.00002 0.00022 0.00024 2.09516 R17 2.70811 -0.00002 0.00046 -0.00034 0.00011 2.70822 R18 2.09211 -0.00002 0.00012 -0.00009 0.00004 2.09215 R19 2.76999 -0.00056 -0.00099 -0.00027 -0.00125 2.76874 R20 3.17350 0.00013 -0.00059 0.00028 -0.00030 3.17320 A1 2.09816 0.00000 -0.00017 0.00015 -0.00002 2.09814 A2 2.09173 0.00002 0.00048 -0.00010 0.00039 2.09212 A3 2.09329 -0.00003 -0.00032 -0.00005 -0.00037 2.09293 A4 2.09941 0.00002 0.00029 -0.00007 0.00023 2.09964 A5 2.08932 0.00003 0.00027 0.00013 0.00039 2.08972 A6 2.09442 -0.00005 -0.00055 -0.00006 -0.00062 2.09380 A7 2.08252 -0.00004 -0.00014 -0.00008 -0.00024 2.08228 A8 2.09688 0.00000 -0.00043 -0.00016 -0.00062 2.09626 A9 2.10340 0.00004 0.00057 0.00023 0.00084 2.10424 A10 2.09487 0.00004 0.00000 0.00009 0.00009 2.09497 A11 2.07965 0.00002 0.00083 0.00027 0.00111 2.08076 A12 2.10787 -0.00006 -0.00073 -0.00034 -0.00109 2.10678 A13 2.09850 -0.00002 0.00023 -0.00020 0.00004 2.09854 A14 2.09381 -0.00002 -0.00053 0.00008 -0.00045 2.09336 A15 2.09087 0.00004 0.00030 0.00012 0.00042 2.09129 A16 2.09270 -0.00001 -0.00018 0.00012 -0.00006 2.09263 A17 2.09585 -0.00003 -0.00035 -0.00008 -0.00043 2.09542 A18 2.09462 0.00004 0.00053 -0.00004 0.00049 2.09511 A19 1.96124 0.00002 -0.00057 0.00034 -0.00025 1.96099 A20 1.98016 0.00006 0.00100 0.00014 0.00121 1.98137 A21 1.91828 -0.00004 -0.00013 -0.00023 -0.00039 1.91788 A22 1.87385 -0.00008 -0.00142 -0.00056 -0.00201 1.87183 A23 1.82951 -0.00004 0.00101 -0.00062 0.00040 1.82990 A24 1.89350 0.00006 0.00013 0.00090 0.00101 1.89451 A25 1.97823 0.00001 0.00031 -0.00032 -0.00002 1.97820 A26 1.89963 0.00000 0.00092 0.00039 0.00130 1.90093 A27 1.96609 -0.00007 -0.00003 -0.00078 -0.00080 1.96529 A28 1.79522 0.00001 -0.00065 0.00019 -0.00047 1.79475 A29 1.90156 0.00003 0.00002 0.00026 0.00028 1.90184 A30 1.91506 0.00003 -0.00064 0.00039 -0.00025 1.91481 A31 1.80198 -0.00004 0.00010 -0.00013 -0.00005 1.80193 A32 1.77658 -0.00013 0.00018 -0.00001 0.00028 1.77685 A33 1.90785 0.00017 0.00288 0.00025 0.00311 1.91096 A34 2.08160 0.00007 0.00109 0.00080 0.00196 2.08355 D1 0.00444 0.00000 0.00004 -0.00026 -0.00022 0.00422 D2 3.13708 0.00000 -0.00032 0.00028 -0.00004 3.13704 D3 -3.13586 0.00000 -0.00022 0.00012 -0.00010 -3.13596 D4 -0.00322 0.00000 -0.00058 0.00066 0.00009 -0.00314 D5 0.01190 -0.00001 -0.00089 -0.00021 -0.00110 0.01080 D6 -3.13576 -0.00001 -0.00109 0.00016 -0.00094 -3.13670 D7 -3.13099 -0.00001 -0.00063 -0.00060 -0.00122 -3.13221 D8 0.00454 -0.00001 -0.00083 -0.00023 -0.00106 0.00348 D9 -0.01842 0.00001 0.00120 0.00051 0.00171 -0.01671 D10 3.09350 0.00000 0.00102 0.00002 0.00104 3.09454 D11 3.13215 0.00000 0.00155 -0.00003 0.00153 3.13367 D12 -0.03911 0.00000 0.00137 -0.00052 0.00085 -0.03826 D13 0.01624 -0.00001 -0.00160 -0.00030 -0.00190 0.01434 D14 -3.08299 -0.00002 -0.00411 -0.00087 -0.00499 -3.08798 D15 -3.09557 -0.00001 -0.00143 0.00021 -0.00120 -3.09678 D16 0.08839 -0.00002 -0.00393 -0.00037 -0.00429 0.08410 D17 0.33036 0.00005 0.00651 0.00147 0.00797 0.33833 D18 2.46018 0.00002 0.00495 0.00108 0.00603 2.46620 D19 -1.69972 0.00011 0.00570 0.00217 0.00788 -1.69184 D20 -2.84126 0.00005 0.00633 0.00096 0.00727 -2.83399 D21 -0.71144 0.00001 0.00477 0.00057 0.00533 -0.70611 D22 1.41184 0.00011 0.00552 0.00167 0.00718 1.41903 D23 -0.00008 0.00000 0.00077 -0.00017 0.00060 0.00052 D24 -3.13935 0.00000 0.00029 0.00025 0.00054 -3.13881 D25 3.09845 0.00002 0.00337 0.00043 0.00379 3.10224 D26 -0.04082 0.00002 0.00289 0.00085 0.00373 -0.03709 D27 2.82714 -0.00001 -0.00029 -0.00058 -0.00087 2.82627 D28 0.84116 -0.00003 -0.00024 -0.00086 -0.00109 0.84007 D29 -1.28681 -0.00002 -0.00005 -0.00111 -0.00116 -1.28796 D30 -0.27176 -0.00003 -0.00284 -0.00116 -0.00401 -0.27577 D31 -2.25775 -0.00004 -0.00279 -0.00145 -0.00423 -2.26197 D32 1.89748 -0.00003 -0.00260 -0.00170 -0.00430 1.89318 D33 -0.01405 0.00000 0.00048 0.00043 0.00091 -0.01315 D34 3.13360 0.00001 0.00068 0.00006 0.00074 3.13435 D35 3.12522 0.00001 0.00096 0.00001 0.00096 3.12618 D36 -0.01031 0.00001 0.00116 -0.00036 0.00080 -0.00951 D37 2.39297 0.00012 0.00151 0.00055 0.00207 2.39503 D38 0.41479 -0.00001 -0.00168 0.00032 -0.00137 0.41343 D39 -1.71249 0.00014 0.00041 0.00066 0.00107 -1.71142 D40 2.59253 0.00001 -0.00279 0.00043 -0.00236 2.59016 D41 0.25590 0.00008 0.00093 0.00009 0.00102 0.25692 D42 -1.72227 -0.00005 -0.00227 -0.00013 -0.00241 -1.72469 D43 -1.10977 0.00004 0.00331 0.00183 0.00512 -1.10464 D44 3.07053 0.00003 0.00288 0.00192 0.00479 3.07532 D45 1.04889 -0.00003 0.00347 0.00136 0.00482 1.05371 D46 0.47088 -0.00001 -0.00192 -0.00135 -0.00328 0.46761 D47 -1.42688 0.00003 -0.00309 -0.00129 -0.00440 -1.43128 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.016631 0.001800 NO RMS Displacement 0.003618 0.001200 NO Predicted change in Energy=-2.817724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155713 -0.640793 -0.031701 2 6 0 -4.761719 -0.701152 -0.004352 3 6 0 -4.001419 0.480239 0.031378 4 6 0 -4.660591 1.725019 0.018758 5 6 0 -6.060081 1.776962 -0.011601 6 6 0 -6.807170 0.597720 -0.028842 7 1 0 -2.127757 -0.575399 -0.187479 8 1 0 -6.738200 -1.560936 -0.054006 9 1 0 -4.263283 -1.668646 -0.002494 10 6 0 -2.521935 0.410787 0.120708 11 6 0 -3.845297 2.986151 -0.013269 12 1 0 -6.568322 2.740580 -0.023956 13 1 0 -7.894573 0.641786 -0.045600 14 1 0 -4.423658 3.875065 -0.336647 15 16 0 -1.663699 1.683762 -0.895928 16 8 0 -0.597901 2.158476 -0.009704 17 8 0 -2.846374 2.867768 -1.034051 18 1 0 -3.362072 3.205231 0.958436 19 1 0 -2.200698 0.527968 1.179817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395568 0.000000 3 C 2.429336 1.405352 0.000000 4 C 2.799107 2.428387 1.408597 0.000000 5 C 2.419729 2.797650 2.433398 1.400782 0.000000 6 C 1.399399 2.423126 2.808855 2.425051 1.396085 7 H 4.031497 2.643313 2.161684 3.427784 4.585597 8 H 1.089244 2.155962 3.415209 3.888349 3.406348 9 H 2.153747 1.088342 2.165047 3.416909 3.885972 10 C 3.785946 2.503733 1.483805 2.512260 3.795051 11 C 4.300358 3.799488 2.511168 1.502060 2.523372 12 H 3.406462 3.887122 3.420701 2.161626 1.089505 13 H 2.160749 3.408806 3.897265 3.411184 2.157578 14 H 4.846233 4.600702 3.440722 2.192064 2.680591 15 S 5.131143 4.010043 2.788064 3.133642 4.485409 16 O 6.222995 5.051225 3.795010 4.085847 5.475488 17 O 4.926097 4.179236 2.858245 2.388654 3.544457 18 H 4.855584 4.259788 2.948522 2.181782 3.203151 19 H 4.298363 3.077632 2.136303 2.971879 4.227801 6 7 8 9 10 6 C 0.000000 7 H 4.826829 0.000000 8 H 2.159904 4.716490 0.000000 9 H 3.407121 2.406216 2.477796 0.000000 10 C 4.291917 1.105856 4.657801 2.715053 0.000000 11 C 3.804936 3.957895 5.389485 4.673539 2.898575 12 H 2.156136 5.544463 4.304974 4.975433 4.671414 13 H 1.088425 5.895578 2.487821 4.304210 5.380173 14 H 4.064094 5.009994 5.914989 5.556087 3.978309 15 S 5.327910 2.412687 6.081731 4.335285 1.841353 16 O 6.402449 3.137855 7.179085 5.299239 2.602562 17 O 4.674556 3.617802 5.976639 4.863208 2.734133 18 H 4.431990 4.138818 5.927868 5.048786 3.035875 19 H 4.762910 1.758476 5.145364 3.236855 1.112941 11 12 13 14 15 11 C 0.000000 12 H 2.734096 0.000000 13 H 4.679073 2.482810 0.000000 14 H 1.108712 2.446306 4.752478 0.000000 15 S 2.689735 5.092399 6.374368 3.568190 0.000000 16 O 3.351215 5.998748 7.452722 4.205947 1.465152 17 O 1.433129 3.858674 5.605029 1.997210 1.679186 18 H 1.107120 3.385415 5.303103 1.803576 2.939048 19 H 3.189174 5.041911 5.825360 4.294680 2.435764 16 17 18 19 16 O 0.000000 17 O 2.570605 0.000000 18 H 3.110246 2.085625 0.000000 19 H 2.577300 3.285236 2.926693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.930547 -0.161948 2 6 0 -1.725283 -1.489563 -0.040404 3 6 0 -0.605437 -0.665341 0.163595 4 6 0 -0.779018 0.731229 0.223662 5 6 0 -2.059715 1.284579 0.097924 6 6 0 -3.168393 0.456418 -0.086564 7 1 0 0.788227 -2.307475 -0.020731 8 1 0 -3.861970 -1.576341 -0.314656 9 1 0 -1.602493 -2.569527 -0.095983 10 6 0 0.737530 -1.267540 0.351939 11 6 0 0.426963 1.614279 0.372035 12 1 0 -2.191928 2.365133 0.142003 13 1 0 -4.162882 0.889382 -0.177124 14 1 0 0.234790 2.670510 0.095107 15 16 0 2.087642 -0.325531 -0.472924 16 8 0 3.156439 -0.323732 0.529244 17 8 0 1.418339 1.210709 -0.580940 18 1 0 0.855019 1.581999 1.392545 19 1 0 0.970106 -1.342082 1.437752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253282 0.6886535 0.5673953 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 341.1076876996 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000478 0.000090 -0.000049 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) = -0.789673139353E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000001354 -0.000067172 0.000002242 2 6 -0.000015713 -0.000038177 0.000010680 3 6 0.000124316 0.000054515 -0.000032252 4 6 0.000011103 -0.000090119 0.000001150 5 6 -0.000027899 0.000050440 0.000007828 6 6 -0.000053190 0.000035729 0.000005233 7 1 0.000067262 -0.000002648 0.000063904 8 1 -0.000016222 -0.000007983 0.000003348 9 1 0.000018112 -0.000013352 -0.000007666 10 6 -0.000189571 0.000090038 -0.000008692 11 6 0.000237164 0.000091147 -0.000085134 12 1 0.000002605 0.000007814 -0.000000474 13 1 -0.000013251 -0.000009268 -0.000000954 14 1 -0.000009465 -0.000006370 -0.000028860 15 16 0.000104084 0.000125486 0.000053470 16 8 -0.000061747 -0.000079905 -0.000076412 17 8 -0.000161349 -0.000022559 0.000108474 18 1 -0.000032622 -0.000034298 -0.000010254 19 1 0.000015029 -0.000083321 -0.000005631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237164 RMS 0.000067750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176614 RMS 0.000032420 Search for a local minimum. Step number 27 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 22 23 24 25 26 27 DE= -3.74D-06 DEPred=-2.82D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 4.0363D+00 7.3393D-02 Trust test= 1.33D+00 RLast= 2.45D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00158 0.00679 0.01495 0.01901 0.01971 Eigenvalues --- 0.02018 0.02131 0.02153 0.02159 0.02198 Eigenvalues --- 0.02315 0.05239 0.05535 0.06402 0.07838 Eigenvalues --- 0.07887 0.09672 0.11898 0.12091 0.12402 Eigenvalues --- 0.15055 0.15989 0.16003 0.16014 0.16063 Eigenvalues --- 0.18803 0.21579 0.21887 0.22081 0.22802 Eigenvalues --- 0.24320 0.25519 0.30467 0.33646 0.33673 Eigenvalues --- 0.33688 0.33750 0.36003 0.37201 0.37308 Eigenvalues --- 0.39000 0.40112 0.40738 0.40918 0.42359 Eigenvalues --- 0.48050 0.48511 0.48676 0.51856 0.65683 Eigenvalues --- 1.10422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.05925230D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12274 -0.02291 -0.19722 0.12051 -0.02311 Iteration 1 RMS(Cart)= 0.00077490 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00005 -0.00012 0.00013 0.00002 2.63726 R2 2.64448 0.00008 0.00009 0.00018 0.00026 2.64474 R3 2.05837 0.00002 0.00000 0.00005 0.00005 2.05842 R4 2.65573 0.00007 0.00007 0.00012 0.00020 2.65593 R5 2.05667 0.00002 0.00001 0.00006 0.00007 2.05674 R6 2.66186 -0.00002 -0.00003 -0.00003 -0.00006 2.66180 R7 2.80399 -0.00008 -0.00023 -0.00010 -0.00032 2.80366 R8 2.64709 0.00006 0.00004 0.00011 0.00015 2.64724 R9 2.83848 0.00007 0.00009 0.00013 0.00022 2.83870 R10 2.63822 0.00005 -0.00010 0.00013 0.00003 2.63825 R11 2.05887 0.00001 -0.00002 0.00003 0.00001 2.05887 R12 2.05682 0.00001 0.00000 0.00004 0.00004 2.05686 R13 2.08977 0.00001 0.00002 0.00002 0.00004 2.08980 R14 3.47965 0.00004 -0.00005 0.00009 0.00004 3.47969 R15 2.10315 -0.00001 -0.00003 -0.00003 -0.00006 2.10310 R16 2.09516 0.00001 0.00006 -0.00001 0.00006 2.09522 R17 2.70822 -0.00018 -0.00005 -0.00032 -0.00038 2.70785 R18 2.09215 -0.00003 -0.00004 -0.00007 -0.00011 2.09204 R19 2.76874 -0.00012 -0.00021 -0.00007 -0.00029 2.76845 R20 3.17320 -0.00001 -0.00016 0.00000 -0.00017 3.17303 A1 2.09814 -0.00001 0.00002 -0.00003 -0.00001 2.09813 A2 2.09212 0.00001 0.00007 0.00005 0.00012 2.09224 A3 2.09293 0.00000 -0.00009 -0.00002 -0.00012 2.09281 A4 2.09964 0.00000 0.00002 0.00000 0.00002 2.09965 A5 2.08972 0.00001 0.00011 0.00004 0.00015 2.08986 A6 2.09380 -0.00001 -0.00012 -0.00004 -0.00016 2.09364 A7 2.08228 0.00000 -0.00007 0.00002 -0.00006 2.08223 A8 2.09626 0.00001 0.00041 -0.00010 0.00030 2.09656 A9 2.10424 -0.00001 -0.00035 0.00007 -0.00026 2.10398 A10 2.09497 0.00002 0.00009 0.00003 0.00012 2.09509 A11 2.08076 -0.00001 -0.00016 0.00003 -0.00013 2.08063 A12 2.10678 -0.00001 0.00010 -0.00007 0.00002 2.10680 A13 2.09854 -0.00001 -0.00006 -0.00001 -0.00007 2.09847 A14 2.09336 0.00000 -0.00007 0.00000 -0.00007 2.09329 A15 2.09129 0.00001 0.00013 0.00001 0.00014 2.09143 A16 2.09263 -0.00001 0.00001 -0.00002 0.00000 2.09263 A17 2.09542 -0.00001 -0.00012 -0.00001 -0.00013 2.09529 A18 2.09511 0.00001 0.00011 0.00003 0.00014 2.09525 A19 1.96099 0.00003 0.00048 0.00008 0.00055 1.96154 A20 1.98137 0.00001 -0.00013 0.00004 -0.00006 1.98131 A21 1.91788 0.00001 -0.00011 0.00013 0.00001 1.91789 A22 1.87183 -0.00001 -0.00019 -0.00001 -0.00021 1.87163 A23 1.82990 -0.00006 -0.00044 -0.00041 -0.00085 1.82906 A24 1.89451 0.00002 0.00036 0.00015 0.00051 1.89501 A25 1.97820 -0.00001 0.00014 -0.00022 -0.00009 1.97812 A26 1.90093 0.00001 -0.00016 0.00019 0.00003 1.90096 A27 1.96529 -0.00003 -0.00015 -0.00022 -0.00037 1.96491 A28 1.79475 -0.00001 -0.00019 0.00006 -0.00013 1.79462 A29 1.90184 0.00002 0.00018 0.00012 0.00030 1.90214 A30 1.91481 0.00002 0.00018 0.00011 0.00029 1.91510 A31 1.80193 -0.00001 -0.00007 0.00002 -0.00005 1.80188 A32 1.77685 -0.00002 -0.00026 0.00000 -0.00023 1.77662 A33 1.91096 0.00003 0.00078 0.00007 0.00084 1.91180 A34 2.08355 0.00001 0.00028 0.00009 0.00039 2.08394 D1 0.00422 0.00000 -0.00009 0.00022 0.00013 0.00435 D2 3.13704 0.00000 0.00003 0.00006 0.00010 3.13714 D3 -3.13596 0.00000 -0.00011 0.00027 0.00016 -3.13580 D4 -0.00314 0.00000 0.00002 0.00011 0.00013 -0.00301 D5 0.01080 0.00000 -0.00018 0.00005 -0.00013 0.01067 D6 -3.13670 0.00000 -0.00022 0.00005 -0.00017 -3.13687 D7 -3.13221 0.00000 -0.00017 0.00001 -0.00016 -3.13237 D8 0.00348 0.00000 -0.00021 0.00001 -0.00020 0.00328 D9 -0.01671 -0.00001 0.00034 -0.00031 0.00003 -0.01669 D10 3.09454 -0.00001 -0.00011 -0.00040 -0.00050 3.09404 D11 3.13367 0.00000 0.00021 -0.00015 0.00006 3.13373 D12 -0.03826 -0.00001 -0.00024 -0.00024 -0.00047 -0.03873 D13 0.01434 0.00001 -0.00031 0.00014 -0.00018 0.01416 D14 -3.08798 0.00001 -0.00102 0.00032 -0.00070 -3.08867 D15 -3.09678 0.00001 0.00012 0.00022 0.00035 -3.09643 D16 0.08410 0.00002 -0.00059 0.00041 -0.00017 0.08392 D17 0.33833 0.00000 -0.00065 0.00010 -0.00055 0.33778 D18 2.46620 0.00001 -0.00062 0.00018 -0.00045 2.46576 D19 -1.69184 0.00005 -0.00033 0.00049 0.00017 -1.69167 D20 -2.83399 -0.00001 -0.00109 0.00002 -0.00108 -2.83507 D21 -0.70611 0.00000 -0.00107 0.00009 -0.00098 -0.70710 D22 1.41903 0.00004 -0.00077 0.00040 -0.00036 1.41866 D23 0.00052 0.00000 0.00004 0.00014 0.00017 0.00069 D24 -3.13881 0.00000 0.00007 -0.00002 0.00006 -3.13875 D25 3.10224 0.00000 0.00075 -0.00005 0.00070 3.10294 D26 -0.03709 0.00000 0.00079 -0.00021 0.00058 -0.03651 D27 2.82627 -0.00001 0.00063 -0.00047 0.00017 2.82644 D28 0.84007 0.00001 0.00088 -0.00054 0.00035 0.84042 D29 -1.28796 -0.00001 0.00087 -0.00066 0.00021 -1.28776 D30 -0.27577 -0.00001 -0.00008 -0.00028 -0.00036 -0.27613 D31 -2.26197 0.00001 0.00017 -0.00035 -0.00018 -2.26215 D32 1.89318 -0.00001 0.00015 -0.00047 -0.00032 1.89286 D33 -0.01315 0.00000 0.00021 -0.00023 -0.00002 -0.01317 D34 3.13435 0.00000 0.00025 -0.00023 0.00002 3.13437 D35 3.12618 0.00000 0.00017 -0.00008 0.00010 3.12628 D36 -0.00951 0.00000 0.00022 -0.00008 0.00014 -0.00937 D37 2.39503 0.00004 0.00280 -0.00022 0.00258 2.39761 D38 0.41343 0.00001 0.00207 -0.00030 0.00177 0.41520 D39 -1.71142 0.00007 0.00319 -0.00011 0.00309 -1.70832 D40 2.59016 0.00004 0.00246 -0.00019 0.00228 2.59244 D41 0.25692 0.00000 0.00277 -0.00052 0.00225 0.25917 D42 -1.72469 -0.00002 0.00204 -0.00060 0.00143 -1.72325 D43 -1.10464 -0.00001 0.00048 0.00021 0.00069 -1.10396 D44 3.07532 0.00001 0.00049 0.00035 0.00084 3.07616 D45 1.05371 -0.00002 0.00030 0.00013 0.00043 1.05414 D46 0.46761 0.00002 -0.00171 0.00017 -0.00154 0.46606 D47 -1.43128 0.00003 -0.00179 0.00012 -0.00167 -1.43295 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003912 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-2.942312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155759 -0.640923 -0.031715 2 6 0 -4.761751 -0.701218 -0.004494 3 6 0 -4.001427 0.480284 0.031087 4 6 0 -4.660694 1.724977 0.018477 5 6 0 -6.060259 1.776973 -0.011936 6 6 0 -6.807323 0.597691 -0.029031 7 1 0 -2.126994 -0.574830 -0.186160 8 1 0 -6.738338 -1.561045 -0.053757 9 1 0 -4.263115 -1.668650 -0.002585 10 6 0 -2.522120 0.411346 0.120913 11 6 0 -3.845281 2.986185 -0.012804 12 1 0 -6.568399 2.740648 -0.024333 13 1 0 -7.894753 0.641573 -0.045850 14 1 0 -4.423586 3.875206 -0.336089 15 16 0 -1.664039 1.683811 -0.896531 16 8 0 -0.596516 2.156917 -0.011774 17 8 0 -2.846271 2.868291 -1.033279 18 1 0 -3.362559 3.204520 0.959251 19 1 0 -2.201278 0.528831 1.180078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395576 0.000000 3 C 2.429443 1.405456 0.000000 4 C 2.799146 2.428407 1.408564 0.000000 5 C 2.419862 2.797786 2.433524 1.400860 0.000000 6 C 1.399538 2.423247 2.808994 2.425086 1.396103 7 H 4.032266 2.644036 2.161935 3.427919 4.586055 8 H 1.089270 2.156067 3.415393 3.888414 3.406451 9 H 2.153874 1.088378 2.165071 3.416901 3.886146 10 C 3.786014 2.503892 1.483635 2.511896 3.794867 11 C 4.300533 3.799596 2.511145 1.502173 2.523554 12 H 3.406662 3.887263 3.420769 2.161656 1.089509 13 H 2.160809 3.408885 3.897424 3.411310 2.157695 14 H 4.846493 4.600866 3.440717 2.192128 2.680738 15 S 5.131067 4.009977 2.787891 3.133509 4.485303 16 O 6.223623 5.051552 3.795570 4.087179 5.476937 17 O 4.926502 4.179576 2.858293 2.388617 3.544550 18 H 4.855040 4.259265 2.948068 2.181573 3.202918 19 H 4.298220 3.077704 2.136136 2.971332 4.227351 6 7 8 9 10 6 C 0.000000 7 H 4.827522 0.000000 8 H 2.159979 4.717484 0.000000 9 H 3.407344 2.406897 2.478090 0.000000 10 C 4.291873 1.105876 4.658040 2.715271 0.000000 11 C 3.805110 3.957701 5.389691 4.673562 2.898005 12 H 2.156240 5.544787 4.305149 4.975612 4.671094 13 H 1.088445 5.896301 2.487747 4.304393 5.380149 14 H 4.064307 5.009954 5.915287 5.556196 3.977782 15 S 5.327812 2.412553 6.081766 4.335127 1.841375 16 O 6.403562 3.136114 7.179623 5.298961 2.602417 17 O 4.674834 3.618018 5.977179 4.863498 2.733828 18 H 4.431553 4.137883 5.927283 5.048159 3.034958 19 H 4.762598 1.757894 5.145372 3.237095 1.112912 11 12 13 14 15 11 C 0.000000 12 H 2.734190 0.000000 13 H 4.679371 2.483101 0.000000 14 H 1.108742 2.446352 4.752854 0.000000 15 S 2.689790 5.092189 6.374301 3.568110 0.000000 16 O 3.352933 6.000357 7.453971 4.207631 1.465001 17 O 1.432930 3.858562 5.605395 1.996966 1.679097 18 H 1.107060 3.385267 5.302802 1.803747 2.939635 19 H 3.188151 5.041279 5.825055 4.293675 2.436167 16 17 18 19 16 O 0.000000 17 O 2.571172 0.000000 18 H 3.113094 2.085612 0.000000 19 H 2.578068 3.284516 2.925176 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998185 -0.931001 -0.162030 2 6 0 -1.725155 -1.489785 -0.040417 3 6 0 -0.605359 -0.665302 0.163524 4 6 0 -0.779246 0.731202 0.223470 5 6 0 -2.060043 1.284461 0.097489 6 6 0 -3.168599 0.456091 -0.086931 7 1 0 0.789273 -2.307164 -0.018822 8 1 0 -3.861951 -1.576879 -0.314540 9 1 0 -1.602017 -2.569753 -0.095837 10 6 0 0.737628 -1.266808 0.352598 11 6 0 0.426668 1.614396 0.372684 12 1 0 -2.192280 2.365021 0.141451 13 1 0 -4.163216 0.888766 -0.177719 14 1 0 0.234475 2.670657 0.095768 15 16 0 2.087476 -0.325051 -0.473031 16 8 0 3.157342 -0.325071 0.527776 17 8 0 1.418430 1.211291 -0.579789 18 1 0 0.853841 1.581703 1.393486 19 1 0 0.969818 -1.340825 1.438499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254844 0.6885848 0.5673214 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 341.1019542090 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 -0.000004 -0.000035 Ang= -0.01 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) = -0.789677173507E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 0.000005211 0.000020232 -0.000001744 2 6 -0.000003648 0.000002267 0.000002801 3 6 -0.000021971 0.000013810 -0.000018042 4 6 -0.000038193 -0.000043029 0.000018027 5 6 0.000007111 -0.000006281 0.000007485 6 6 0.000017895 -0.000011167 -0.000004449 7 1 0.000024658 -0.000013710 0.000034929 8 1 0.000002574 0.000006179 0.000000998 9 1 -0.000003213 0.000002775 -0.000007182 10 6 -0.000072809 0.000014194 -0.000003199 11 6 0.000100684 0.000038814 -0.000060511 12 1 -0.000000354 -0.000005568 -0.000001777 13 1 0.000006212 -0.000000292 0.000003602 14 1 -0.000009942 -0.000006761 -0.000004948 15 16 0.000049264 0.000034749 -0.000008101 16 8 -0.000007055 -0.000014400 -0.000012007 17 8 -0.000071309 0.000007971 0.000046923 18 1 -0.000012143 -0.000006844 0.000001093 19 1 0.000027030 -0.000032936 0.000006101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100684 RMS 0.000027279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068309 RMS 0.000012499 Search for a local minimum. Step number 28 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 22 23 24 25 26 27 28 DE= -4.03D-07 DEPred=-2.94D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.86D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00658 0.01586 0.01877 0.01957 Eigenvalues --- 0.02019 0.02122 0.02152 0.02158 0.02198 Eigenvalues --- 0.02334 0.05011 0.05277 0.06327 0.07778 Eigenvalues --- 0.07876 0.08754 0.11421 0.11992 0.12371 Eigenvalues --- 0.15100 0.15998 0.16008 0.16013 0.16115 Eigenvalues --- 0.18992 0.21608 0.21939 0.22162 0.22846 Eigenvalues --- 0.24382 0.25638 0.29583 0.33625 0.33673 Eigenvalues --- 0.33687 0.33849 0.35522 0.37131 0.37318 Eigenvalues --- 0.38693 0.40114 0.40875 0.41386 0.42541 Eigenvalues --- 0.46671 0.48134 0.48655 0.54113 0.66389 Eigenvalues --- 1.10535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.35547518D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33056 -0.30441 -0.10556 0.09105 -0.01163 Iteration 1 RMS(Cart)= 0.00045384 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63726 -0.00002 0.00001 -0.00005 -0.00005 2.63721 R2 2.64474 -0.00003 0.00006 -0.00010 -0.00005 2.64470 R3 2.05842 -0.00001 0.00001 -0.00003 -0.00002 2.05840 R4 2.65593 -0.00001 0.00001 -0.00002 -0.00002 2.65591 R5 2.05674 0.00000 0.00002 -0.00002 -0.00001 2.05673 R6 2.66180 -0.00002 0.00002 -0.00005 -0.00003 2.66177 R7 2.80366 0.00000 -0.00012 0.00002 -0.00010 2.80356 R8 2.64724 -0.00002 0.00000 -0.00005 -0.00004 2.64720 R9 2.83870 0.00004 0.00010 0.00007 0.00017 2.83887 R10 2.63825 -0.00002 0.00002 -0.00005 -0.00003 2.63822 R11 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05885 R12 2.05686 -0.00001 0.00001 -0.00002 -0.00002 2.05685 R13 2.08980 0.00001 0.00001 0.00003 0.00004 2.08984 R14 3.47969 0.00004 -0.00010 0.00016 0.00005 3.47975 R15 2.10310 0.00001 0.00000 0.00002 0.00002 2.10312 R16 2.09522 0.00000 0.00003 0.00000 0.00003 2.09525 R17 2.70785 -0.00007 -0.00016 -0.00008 -0.00024 2.70761 R18 2.09204 -0.00001 -0.00004 0.00001 -0.00003 2.09201 R19 2.76845 -0.00002 -0.00003 -0.00004 -0.00007 2.76838 R20 3.17303 0.00002 0.00007 -0.00001 0.00006 3.17310 A1 2.09813 0.00000 0.00001 0.00001 0.00002 2.09815 A2 2.09224 0.00000 0.00001 0.00000 0.00002 2.09226 A3 2.09281 0.00000 -0.00002 -0.00001 -0.00003 2.09278 A4 2.09965 0.00000 -0.00001 -0.00002 -0.00003 2.09962 A5 2.08986 0.00000 0.00004 -0.00001 0.00003 2.08989 A6 2.09364 0.00000 -0.00003 0.00004 0.00000 2.09364 A7 2.08223 0.00000 -0.00001 0.00001 0.00000 2.08223 A8 2.09656 -0.00001 0.00013 -0.00002 0.00011 2.09667 A9 2.10398 0.00001 -0.00012 0.00001 -0.00012 2.10386 A10 2.09509 0.00000 0.00004 -0.00002 0.00003 2.09512 A11 2.08063 0.00000 -0.00008 -0.00003 -0.00010 2.08053 A12 2.10680 0.00000 0.00003 0.00004 0.00007 2.10687 A13 2.09847 0.00000 -0.00004 0.00000 -0.00004 2.09843 A14 2.09329 0.00000 0.00001 0.00002 0.00003 2.09332 A15 2.09143 0.00000 0.00003 -0.00002 0.00001 2.09144 A16 2.09263 0.00000 0.00001 0.00002 0.00002 2.09265 A17 2.09529 0.00000 -0.00002 -0.00001 -0.00003 2.09526 A18 2.09525 0.00000 0.00002 -0.00001 0.00001 2.09526 A19 1.96154 0.00001 0.00022 0.00004 0.00027 1.96181 A20 1.98131 -0.00001 -0.00009 -0.00004 -0.00013 1.98117 A21 1.91789 0.00002 0.00001 0.00015 0.00016 1.91805 A22 1.87163 0.00001 0.00004 0.00003 0.00006 1.87169 A23 1.82906 -0.00003 -0.00041 -0.00014 -0.00055 1.82851 A24 1.89501 0.00000 0.00020 -0.00004 0.00016 1.89517 A25 1.97812 -0.00001 -0.00008 -0.00007 -0.00015 1.97797 A26 1.90096 0.00000 0.00003 0.00000 0.00003 1.90099 A27 1.96491 -0.00001 -0.00017 0.00000 -0.00017 1.96474 A28 1.79462 0.00000 0.00001 0.00002 0.00004 1.79466 A29 1.90214 0.00001 0.00010 0.00001 0.00011 1.90225 A30 1.91510 0.00001 0.00012 0.00005 0.00017 1.91527 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.77662 -0.00001 -0.00008 -0.00005 -0.00014 1.77648 A33 1.91180 0.00001 0.00002 0.00016 0.00018 1.91198 A34 2.08394 0.00001 0.00015 0.00001 0.00016 2.08409 D1 0.00435 0.00000 0.00005 -0.00004 0.00001 0.00436 D2 3.13714 0.00000 0.00004 0.00010 0.00014 3.13727 D3 -3.13580 0.00000 0.00009 -0.00004 0.00004 -3.13575 D4 -0.00301 0.00000 0.00008 0.00009 0.00017 -0.00284 D5 0.01067 0.00000 0.00001 0.00007 0.00008 0.01075 D6 -3.13687 0.00000 0.00002 0.00005 0.00007 -3.13679 D7 -3.13237 0.00000 -0.00003 0.00008 0.00004 -3.13233 D8 0.00328 0.00000 -0.00002 0.00006 0.00004 0.00332 D9 -0.01669 0.00000 -0.00007 -0.00005 -0.00012 -0.01681 D10 3.09404 0.00000 -0.00026 -0.00002 -0.00028 3.09376 D11 3.13373 0.00000 -0.00007 -0.00018 -0.00025 3.13348 D12 -0.03873 -0.00001 -0.00025 -0.00015 -0.00041 -0.03914 D13 0.01416 0.00000 0.00005 0.00010 0.00015 0.01431 D14 -3.08867 0.00001 -0.00002 0.00024 0.00022 -3.08846 D15 -3.09643 0.00001 0.00023 0.00008 0.00030 -3.09613 D16 0.08392 0.00001 0.00016 0.00021 0.00037 0.08429 D17 0.33778 -0.00001 -0.00069 -0.00022 -0.00091 0.33687 D18 2.46576 0.00000 -0.00054 -0.00018 -0.00072 2.46504 D19 -1.69167 0.00001 -0.00033 -0.00016 -0.00049 -1.69216 D20 -2.83507 -0.00001 -0.00088 -0.00019 -0.00106 -2.83613 D21 -0.70710 0.00000 -0.00072 -0.00015 -0.00087 -0.70797 D22 1.41866 0.00001 -0.00052 -0.00013 -0.00065 1.41802 D23 0.00069 0.00000 0.00001 -0.00007 -0.00007 0.00063 D24 -3.13875 0.00000 -0.00002 0.00003 0.00001 -3.13874 D25 3.10294 -0.00001 0.00008 -0.00021 -0.00014 3.10280 D26 -0.03651 0.00000 0.00005 -0.00011 -0.00006 -0.03657 D27 2.82644 0.00000 0.00005 -0.00009 -0.00005 2.82640 D28 0.84042 0.00000 0.00005 -0.00008 -0.00003 0.84039 D29 -1.28776 -0.00001 -0.00002 -0.00014 -0.00016 -1.28791 D30 -0.27613 0.00000 -0.00003 0.00005 0.00002 -0.27610 D31 -2.26215 0.00000 -0.00002 0.00006 0.00004 -2.26211 D32 1.89286 0.00000 -0.00009 0.00000 -0.00009 1.89277 D33 -0.01317 0.00000 -0.00004 -0.00001 -0.00005 -0.01322 D34 3.13437 0.00000 -0.00005 0.00000 -0.00004 3.13433 D35 3.12628 0.00000 -0.00001 -0.00012 -0.00013 3.12616 D36 -0.00937 0.00000 -0.00002 -0.00010 -0.00012 -0.00949 D37 2.39761 0.00001 0.00097 0.00015 0.00113 2.39874 D38 0.41520 0.00000 0.00098 0.00000 0.00098 0.41618 D39 -1.70832 0.00002 0.00123 0.00020 0.00143 -1.70690 D40 2.59244 0.00001 0.00124 0.00004 0.00128 2.59372 D41 0.25917 -0.00001 0.00087 0.00002 0.00090 0.26006 D42 -1.72325 -0.00002 0.00088 -0.00013 0.00075 -1.72250 D43 -1.10396 0.00000 0.00038 -0.00011 0.00027 -1.10368 D44 3.07616 0.00001 0.00045 -0.00004 0.00041 3.07657 D45 1.05414 0.00000 0.00027 -0.00008 0.00020 1.05433 D46 0.46606 0.00000 -0.00081 0.00011 -0.00070 0.46536 D47 -1.43295 0.00001 -0.00078 0.00008 -0.00069 -1.43364 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002515 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-5.659269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155739 -0.640913 -0.031967 2 6 0 -4.761755 -0.701205 -0.004744 3 6 0 -4.001477 0.480309 0.031094 4 6 0 -4.660773 1.724970 0.018585 5 6 0 -6.060316 1.776965 -0.011798 6 6 0 -6.807319 0.597664 -0.029042 7 1 0 -2.126679 -0.574749 -0.184829 8 1 0 -6.738323 -1.561017 -0.054167 9 1 0 -4.263087 -1.668617 -0.003152 10 6 0 -2.522237 0.411579 0.121276 11 6 0 -3.845218 2.986195 -0.012711 12 1 0 -6.568483 2.740614 -0.024126 13 1 0 -7.894743 0.641488 -0.045798 14 1 0 -4.423613 3.875181 -0.335983 15 16 0 -1.664269 1.683559 -0.896921 16 8 0 -0.596000 2.156326 -0.012946 17 8 0 -2.846343 2.868306 -1.033142 18 1 0 -3.362617 3.204383 0.959419 19 1 0 -2.201471 0.529549 1.180420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395552 0.000000 3 C 2.429394 1.405447 0.000000 4 C 2.799086 2.428388 1.408548 0.000000 5 C 2.419844 2.797791 2.433510 1.400839 0.000000 6 C 1.399513 2.423217 2.808938 2.425025 1.396088 7 H 4.032501 2.644248 2.162091 3.428077 4.586283 8 H 1.089261 2.156048 3.415349 3.888344 3.406407 9 H 2.153865 1.088374 2.165063 3.416879 3.886147 10 C 3.785969 2.503919 1.483580 2.511748 3.794732 11 C 4.300557 3.799608 2.511135 1.502264 2.523668 12 H 3.406633 3.887257 3.420752 2.161647 1.089498 13 H 2.160759 3.408830 3.897359 3.411252 2.157680 14 H 4.846420 4.600801 3.440654 2.192116 2.680747 15 S 5.130752 4.009676 2.787753 3.133512 4.485242 16 O 6.223793 5.051639 3.795819 4.087718 5.477469 17 O 4.926365 4.179452 2.858228 2.388619 3.544544 18 H 4.854964 4.259203 2.947967 2.181522 3.202869 19 H 4.298383 3.078055 2.136211 2.971036 4.227069 6 7 8 9 10 6 C 0.000000 7 H 4.827754 0.000000 8 H 2.159929 4.717739 0.000000 9 H 3.407318 2.407030 2.478099 0.000000 10 C 4.291754 1.105897 4.658036 2.715375 0.000000 11 C 3.805179 3.957692 5.389705 4.673541 2.897737 12 H 2.156225 5.545005 4.305088 4.975602 4.670938 13 H 1.088436 5.896535 2.487650 4.304338 5.380018 14 H 4.064282 5.010053 5.915197 5.556100 3.977544 15 S 5.327602 2.412645 6.081409 4.334717 1.841404 16 O 6.403918 3.135489 7.179726 5.298850 2.602411 17 O 4.674758 3.618312 5.977023 4.863304 2.733722 18 H 4.431480 4.137473 5.927207 5.048120 3.034547 19 H 4.762486 1.757547 5.145648 3.237752 1.112921 11 12 13 14 15 11 C 0.000000 12 H 2.734340 0.000000 13 H 4.679465 2.483096 0.000000 14 H 1.108757 2.446418 4.752864 0.000000 15 S 2.689838 5.092195 6.374098 3.568170 0.000000 16 O 3.353520 6.001006 7.454358 4.208258 1.464964 17 O 1.432805 3.858594 5.605346 1.996900 1.679131 18 H 1.107044 3.385265 5.302740 1.803816 2.939947 19 H 3.187566 5.040887 5.824902 4.293093 2.436323 16 17 18 19 16 O 0.000000 17 O 2.571334 0.000000 18 H 3.114175 2.085614 0.000000 19 H 2.578383 3.284129 2.924353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998021 -0.931183 -0.162285 2 6 0 -1.724978 -1.489842 -0.040519 3 6 0 -0.605330 -0.665240 0.163688 4 6 0 -0.779381 0.731230 0.223587 5 6 0 -2.060196 1.284364 0.097483 6 6 0 -3.168606 0.455858 -0.087094 7 1 0 0.789673 -2.307171 -0.017049 8 1 0 -3.861706 -1.577115 -0.314959 9 1 0 -1.601682 -2.569779 -0.096140 10 6 0 0.737665 -1.266426 0.353292 11 6 0 0.426589 1.614499 0.372812 12 1 0 -2.192563 2.364899 0.141399 13 1 0 -4.163271 0.888385 -0.177943 14 1 0 0.234236 2.670719 0.095786 15 16 0 2.087304 -0.324999 -0.473119 16 8 0 3.157744 -0.325375 0.527020 17 8 0 1.418331 1.211437 -0.579511 18 1 0 0.853512 1.581837 1.393702 19 1 0 0.969876 -1.339844 1.439239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255381 0.6885843 0.5673207 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 341.1022328603 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\Tutorial\method 3 opt min DA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000006 -0.000022 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) = -0.789677908280E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 -0.000007143 -0.000001335 0.000000203 2 6 0.000020689 -0.000005661 -0.000005887 3 6 -0.000025053 0.000004025 -0.000003596 4 6 -0.000007527 0.000003584 0.000010731 5 6 0.000008969 0.000008139 -0.000000016 6 6 -0.000005564 -0.000003736 -0.000002846 7 1 0.000002870 -0.000006330 0.000013243 8 1 0.000000609 -0.000001892 -0.000000460 9 1 -0.000002356 0.000000838 -0.000000507 10 6 -0.000011245 -0.000014136 0.000000971 11 6 0.000013151 0.000002113 -0.000018853 12 1 -0.000001938 -0.000000155 0.000000882 13 1 -0.000001375 0.000002616 0.000002652 14 1 -0.000001947 -0.000004470 0.000000537 15 16 0.000020107 0.000014122 -0.000007182 16 8 0.000003986 -0.000001018 -0.000000175 17 8 -0.000018141 0.000008433 0.000006715 18 1 -0.000002420 0.000002619 0.000000446 19 1 0.000014329 -0.000007754 0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025053 RMS 0.000008516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025637 RMS 0.000005071 Search for a local minimum. Step number 29 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 22 23 24 25 26 27 28 29 DE= -7.35D-08 DEPred=-5.66D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.74D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00160 0.00681 0.01298 0.01880 0.01985 Eigenvalues --- 0.02019 0.02144 0.02154 0.02181 0.02198 Eigenvalues --- 0.02331 0.04612 0.05231 0.06264 0.07654 Eigenvalues --- 0.07876 0.08608 0.11382 0.11952 0.12345 Eigenvalues --- 0.15030 0.15992 0.16002 0.16024 0.16128 Eigenvalues --- 0.18871 0.21616 0.21901 0.22096 0.22667 Eigenvalues --- 0.24220 0.25621 0.28297 0.33653 0.33674 Eigenvalues --- 0.33687 0.33858 0.35154 0.37167 0.37344 Eigenvalues --- 0.38285 0.40087 0.40609 0.40931 0.43089 Eigenvalues --- 0.46174 0.48355 0.48622 0.55039 0.67343 Eigenvalues --- 1.10520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.65415509D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37830 -0.41978 0.01407 0.04759 -0.02018 Iteration 1 RMS(Cart)= 0.00014993 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00001 0.00000 0.00003 0.00002 2.63724 R2 2.64470 0.00001 -0.00003 0.00005 0.00002 2.64472 R3 2.05840 0.00000 -0.00001 0.00001 0.00000 2.05841 R4 2.65591 0.00000 -0.00001 0.00000 -0.00001 2.65590 R5 2.05673 0.00000 0.00000 0.00000 -0.00001 2.05672 R6 2.66177 0.00001 -0.00001 0.00001 0.00000 2.66177 R7 2.80356 0.00002 -0.00001 0.00002 0.00001 2.80357 R8 2.64720 0.00000 -0.00002 0.00000 -0.00001 2.64719 R9 2.83887 0.00000 0.00005 -0.00001 0.00003 2.83890 R10 2.63822 0.00001 0.00000 0.00002 0.00002 2.63824 R11 2.05885 0.00000 -0.00001 0.00001 0.00000 2.05885 R12 2.05685 0.00000 -0.00001 0.00001 0.00001 2.05685 R13 2.08984 0.00000 0.00001 0.00000 0.00001 2.08985 R14 3.47975 0.00003 0.00005 0.00001 0.00006 3.47981 R15 2.10312 0.00001 0.00001 0.00000 0.00001 2.10313 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70761 -0.00001 -0.00006 -0.00001 -0.00008 2.70753 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 2.76838 0.00000 -0.00001 0.00000 -0.00001 2.76837 R20 3.17310 0.00001 0.00000 0.00005 0.00005 3.17314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09226 0.00000 0.00000 -0.00001 -0.00001 2.09225 A3 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A4 2.09962 0.00000 -0.00001 -0.00001 -0.00002 2.09960 A5 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A6 2.09364 0.00000 0.00002 0.00001 0.00002 2.09367 A7 2.08223 0.00001 0.00001 0.00002 0.00002 2.08225 A8 2.09667 -0.00001 0.00001 -0.00006 -0.00004 2.09663 A9 2.10386 0.00000 -0.00002 0.00004 0.00002 2.10388 A10 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A11 2.08053 0.00000 -0.00003 0.00004 0.00000 2.08054 A12 2.10687 0.00000 0.00003 -0.00004 -0.00001 2.10687 A13 2.09843 0.00000 -0.00001 0.00000 -0.00001 2.09842 A14 2.09332 0.00000 0.00001 0.00000 0.00002 2.09334 A15 2.09144 0.00000 -0.00001 0.00000 -0.00001 2.09143 A16 2.09265 0.00000 0.00001 0.00000 0.00000 2.09266 A17 2.09526 0.00000 0.00000 0.00002 0.00002 2.09527 A18 2.09526 0.00000 -0.00001 -0.00002 -0.00002 2.09524 A19 1.96181 0.00000 0.00005 -0.00002 0.00003 1.96184 A20 1.98117 -0.00001 -0.00004 0.00001 -0.00003 1.98114 A21 1.91805 0.00001 0.00007 0.00004 0.00010 1.91815 A22 1.87169 0.00001 0.00004 0.00004 0.00008 1.87177 A23 1.82851 -0.00001 -0.00012 -0.00007 -0.00019 1.82831 A24 1.89517 0.00000 0.00000 0.00000 0.00000 1.89517 A25 1.97797 -0.00001 -0.00004 -0.00005 -0.00009 1.97788 A26 1.90099 0.00000 -0.00001 0.00005 0.00004 1.90104 A27 1.96474 0.00000 -0.00002 -0.00001 -0.00003 1.96472 A28 1.79466 0.00000 0.00002 0.00002 0.00003 1.79469 A29 1.90225 0.00000 0.00002 -0.00001 0.00001 1.90226 A30 1.91527 0.00000 0.00004 0.00000 0.00004 1.91531 A31 1.80188 0.00000 0.00000 0.00001 0.00001 1.80189 A32 1.77648 0.00000 -0.00003 0.00002 -0.00002 1.77646 A33 1.91198 0.00000 0.00003 -0.00001 0.00002 1.91201 A34 2.08409 0.00000 0.00000 0.00004 0.00003 2.08413 D1 0.00436 0.00000 0.00000 0.00003 0.00003 0.00439 D2 3.13727 0.00000 0.00005 -0.00005 0.00000 3.13727 D3 -3.13575 0.00000 0.00000 0.00005 0.00005 -3.13570 D4 -0.00284 0.00000 0.00005 -0.00003 0.00002 -0.00282 D5 0.01075 0.00000 0.00004 0.00003 0.00007 0.01082 D6 -3.13679 0.00000 0.00003 0.00006 0.00010 -3.13670 D7 -3.13233 0.00000 0.00004 0.00001 0.00005 -3.13228 D8 0.00332 0.00000 0.00003 0.00004 0.00008 0.00339 D9 -0.01681 0.00000 -0.00006 -0.00008 -0.00014 -0.01695 D10 3.09376 0.00000 -0.00007 -0.00008 -0.00015 3.09361 D11 3.13348 0.00000 -0.00010 -0.00001 -0.00011 3.13337 D12 -0.03914 0.00000 -0.00011 0.00000 -0.00011 -0.03925 D13 0.01431 0.00000 0.00007 0.00008 0.00015 0.01447 D14 -3.08846 0.00000 0.00016 0.00010 0.00027 -3.08819 D15 -3.09613 0.00000 0.00008 0.00008 0.00016 -3.09597 D16 0.08429 0.00000 0.00017 0.00010 0.00027 0.08456 D17 0.33687 -0.00001 -0.00025 0.00003 -0.00021 0.33666 D18 2.46504 0.00000 -0.00019 0.00008 -0.00011 2.46493 D19 -1.69216 0.00000 -0.00017 0.00011 -0.00006 -1.69222 D20 -2.83613 0.00000 -0.00026 0.00004 -0.00022 -2.83635 D21 -0.70797 0.00000 -0.00020 0.00008 -0.00011 -0.70808 D22 1.41802 0.00000 -0.00018 0.00011 -0.00006 1.41795 D23 0.00063 0.00000 -0.00003 -0.00002 -0.00005 0.00058 D24 -3.13874 0.00000 0.00000 -0.00007 -0.00007 -3.13881 D25 3.10280 0.00000 -0.00012 -0.00004 -0.00016 3.10264 D26 -0.03657 0.00000 -0.00009 -0.00009 -0.00018 -0.03675 D27 2.82640 0.00000 -0.00004 -0.00017 -0.00021 2.82619 D28 0.84039 0.00000 -0.00003 -0.00019 -0.00022 0.84017 D29 -1.28791 0.00000 -0.00006 -0.00023 -0.00029 -1.28820 D30 -0.27610 0.00000 0.00005 -0.00015 -0.00009 -0.27620 D31 -2.26211 0.00000 0.00006 -0.00017 -0.00011 -2.26222 D32 1.89277 0.00000 0.00003 -0.00020 -0.00017 1.89260 D33 -0.01322 0.00000 -0.00003 -0.00003 -0.00006 -0.01328 D34 3.13433 0.00000 -0.00002 -0.00007 -0.00009 3.13424 D35 3.12616 0.00000 -0.00006 0.00002 -0.00005 3.12611 D36 -0.00949 0.00000 -0.00005 -0.00002 -0.00007 -0.00956 D37 2.39874 0.00000 0.00012 -0.00015 -0.00002 2.39871 D38 0.41618 0.00000 0.00010 -0.00015 -0.00005 0.41613 D39 -1.70690 0.00001 0.00019 -0.00014 0.00005 -1.70685 D40 2.59372 0.00000 0.00017 -0.00014 0.00003 2.59375 D41 0.26006 0.00000 0.00006 -0.00020 -0.00014 0.25993 D42 -1.72250 -0.00001 0.00004 -0.00020 -0.00016 -1.72266 D43 -1.10368 0.00000 -0.00007 0.00010 0.00003 -1.10366 D44 3.07657 0.00000 -0.00003 0.00012 0.00009 3.07666 D45 1.05433 0.00000 -0.00008 0.00012 0.00005 1.05438 D46 0.46536 0.00000 0.00002 0.00005 0.00008 0.46544 D47 -1.43364 0.00000 0.00003 0.00004 0.00007 -1.43358 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-9.610833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6791 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9074 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2995 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7418 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9568 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3029 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1306 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5423 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0414 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2056 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.715 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9382 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8306 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0493 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0496 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4035 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5129 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8961 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.24 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7657 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.5852 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3291 -DE/DX = 0.0 ! ! A26 A(4,11,17) 108.9189 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5715 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.8263 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9909 -DE/DX = 0.0 ! ! A30 A(17,11,18) 109.7369 -DE/DX = 0.0 ! ! A31 A(10,15,16) 103.24 -DE/DX = 0.0 ! ! A32 A(10,15,17) 101.7849 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5484 -DE/DX = 0.0 ! ! A34 A(11,17,15) 119.4098 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2497 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7525 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6654 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1626 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6157 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7251 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4692 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.19 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9632 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2593 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5351 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2424 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.82 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9555 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3949 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8296 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.3013 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2363 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9539 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.4985 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5635 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2463 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.036 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8366 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7774 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.0952 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 161.9406 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 48.1508 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -73.792 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -15.8195 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -129.6093 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 108.4479 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7572 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5836 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1155 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5436 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 137.4377 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 23.8451 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -97.798 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 148.6094 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 14.9006 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -98.692 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) -63.2364 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 176.2745 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) 60.4089 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 26.6634 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) -82.1418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155739 -0.640913 -0.031967 2 6 0 -4.761755 -0.701205 -0.004744 3 6 0 -4.001477 0.480309 0.031094 4 6 0 -4.660773 1.724970 0.018585 5 6 0 -6.060316 1.776965 -0.011798 6 6 0 -6.807319 0.597664 -0.029042 7 1 0 -2.126679 -0.574749 -0.184829 8 1 0 -6.738323 -1.561017 -0.054167 9 1 0 -4.263087 -1.668617 -0.003152 10 6 0 -2.522237 0.411579 0.121276 11 6 0 -3.845218 2.986195 -0.012711 12 1 0 -6.568483 2.740614 -0.024126 13 1 0 -7.894743 0.641488 -0.045798 14 1 0 -4.423613 3.875181 -0.335983 15 16 0 -1.664269 1.683559 -0.896921 16 8 0 -0.596000 2.156326 -0.012946 17 8 0 -2.846343 2.868306 -1.033142 18 1 0 -3.362617 3.204383 0.959419 19 1 0 -2.201471 0.529549 1.180420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395552 0.000000 3 C 2.429394 1.405447 0.000000 4 C 2.799086 2.428388 1.408548 0.000000 5 C 2.419844 2.797791 2.433510 1.400839 0.000000 6 C 1.399513 2.423217 2.808938 2.425025 1.396088 7 H 4.032501 2.644248 2.162091 3.428077 4.586283 8 H 1.089261 2.156048 3.415349 3.888344 3.406407 9 H 2.153865 1.088374 2.165063 3.416879 3.886147 10 C 3.785969 2.503919 1.483580 2.511748 3.794732 11 C 4.300557 3.799608 2.511135 1.502264 2.523668 12 H 3.406633 3.887257 3.420752 2.161647 1.089498 13 H 2.160759 3.408830 3.897359 3.411252 2.157680 14 H 4.846420 4.600801 3.440654 2.192116 2.680747 15 S 5.130752 4.009676 2.787753 3.133512 4.485242 16 O 6.223793 5.051639 3.795819 4.087718 5.477469 17 O 4.926365 4.179452 2.858228 2.388619 3.544544 18 H 4.854964 4.259203 2.947967 2.181522 3.202869 19 H 4.298383 3.078055 2.136211 2.971036 4.227069 6 7 8 9 10 6 C 0.000000 7 H 4.827754 0.000000 8 H 2.159929 4.717739 0.000000 9 H 3.407318 2.407030 2.478099 0.000000 10 C 4.291754 1.105897 4.658036 2.715375 0.000000 11 C 3.805179 3.957692 5.389705 4.673541 2.897737 12 H 2.156225 5.545005 4.305088 4.975602 4.670938 13 H 1.088436 5.896535 2.487650 4.304338 5.380018 14 H 4.064282 5.010053 5.915197 5.556100 3.977544 15 S 5.327602 2.412645 6.081409 4.334717 1.841404 16 O 6.403918 3.135489 7.179726 5.298850 2.602411 17 O 4.674758 3.618312 5.977023 4.863304 2.733722 18 H 4.431480 4.137473 5.927207 5.048120 3.034547 19 H 4.762486 1.757547 5.145648 3.237752 1.112921 11 12 13 14 15 11 C 0.000000 12 H 2.734340 0.000000 13 H 4.679465 2.483096 0.000000 14 H 1.108757 2.446418 4.752864 0.000000 15 S 2.689838 5.092195 6.374098 3.568170 0.000000 16 O 3.353520 6.001006 7.454358 4.208258 1.464964 17 O 1.432805 3.858594 5.605346 1.996900 1.679131 18 H 1.107044 3.385265 5.302740 1.803816 2.939947 19 H 3.187566 5.040887 5.824902 4.293093 2.436323 16 17 18 19 16 O 0.000000 17 O 2.571334 0.000000 18 H 3.114175 2.085614 0.000000 19 H 2.578383 3.284129 2.924353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998021 -0.931183 -0.162285 2 6 0 -1.724978 -1.489842 -0.040519 3 6 0 -0.605330 -0.665240 0.163688 4 6 0 -0.779381 0.731230 0.223587 5 6 0 -2.060196 1.284364 0.097483 6 6 0 -3.168606 0.455858 -0.087094 7 1 0 0.789673 -2.307171 -0.017049 8 1 0 -3.861706 -1.577115 -0.314959 9 1 0 -1.601682 -2.569779 -0.096140 10 6 0 0.737665 -1.266426 0.353292 11 6 0 0.426589 1.614499 0.372812 12 1 0 -2.192563 2.364899 0.141399 13 1 0 -4.163271 0.888385 -0.177943 14 1 0 0.234236 2.670719 0.095786 15 16 0 2.087304 -0.324999 -0.473119 16 8 0 3.157744 -0.325375 0.527020 17 8 0 1.418331 1.211437 -0.579511 18 1 0 0.853512 1.581837 1.393702 19 1 0 0.969876 -1.339844 1.439239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255381 0.6885843 0.5673207 ********************************************************************** 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 -1.07099 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87002 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60933 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01080 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100464 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125072 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166737 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 0.811356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611941 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020726 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851092 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 0.849139 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779648 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703599 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861601 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 0.790840 Mulliken charges: 1 1 C -0.111158 2 C -0.207564 3 C 0.095689 4 C -0.100464 5 C -0.125072 6 C -0.166737 7 H 0.188644 8 H 0.145877 9 H 0.153591 10 C -0.611941 11 C -0.020726 12 H 0.148908 13 H 0.150861 14 H 0.154582 15 S 1.220352 16 O -0.703599 17 O -0.558804 18 H 0.138399 19 H 0.209160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034719 2 C -0.053972 3 C 0.095689 4 C -0.100464 5 C 0.023835 6 C -0.015875 10 C -0.214136 11 C 0.272255 15 S 1.220352 16 O -0.703599 17 O -0.558804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9716 Y= -0.9221 Z= -0.8324 Tot= 4.1613 N-N= 3.411022328603D+02 E-N=-6.104218092719D+02 KE=-3.436855933362D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C8H8O2S1|SW4913|02-Feb-20 17|0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-6.1557385504,-0.6409130841,-0.0319672527|C,-4.7617549 015,-0.7012050016,-0.0047444186|C,-4.0014774055,0.4803091126,0.0310940 463|C,-4.6607726179,1.7249700846,0.0185850809|C,-6.0603161302,1.776964 5274,-0.0117980901|C,-6.8073186259,0.5976635434,-0.0290420025|H,-2.126 6791259,-0.5747489669,-0.1848290547|H,-6.7383233544,-1.5610168624,-0.0 541666398|H,-4.2630871555,-1.6686173617,-0.003151831|C,-2.5222366193,0 .4115789897,0.1212755075|C,-3.845217952,2.9861951601,-0.0127106481|H,- 6.5684830061,2.7406144421,-0.0241260859|H,-7.8947426905,0.6414883268,- 0.0457980888|H,-4.4236133888,3.8751812439,-0.3359826547|S,-1.664269044 1,1.6835594857,-0.8969211099|O,-0.5960003354,2.1563257974,-0.012945928 3|O,-2.8463428907,2.8683064236,-1.0331418336|H,-3.3626167456,3.2043826 802,0.9594192932|H,-2.2014708803,0.5295487091,1.1804195508||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.544e-009|RMSF=8.516e-006 |Dipole=-1.3471807,-0.9193045,-0.142821|PG=C01 [X(C8H8O2S1)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:55:59 2017.