Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6884. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise fragments \optimise fragments pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.77653 -1.11535 0.00026 C -4.43221 -1.1321 0.27798 C -3.68179 0.10978 0.00026 C -4.39966 1.33364 0.00063 C -5.84957 1.28762 -0.27711 C -6.49258 0.10629 0.0005 H -1.84894 -0.35314 -0.9845 H -6.31413 -2.04809 -0.22547 H -3.86765 -2.07655 0.28003 C -2.25418 0.14281 -0.12735 C -3.67097 2.5618 0.12803 H -6.39708 2.24192 -0.2795 H -7.56906 0.09346 0.22618 H -3.90478 3.1582 0.98509 O -0.16468 1.36725 0.13419 O -2.30405 2.55844 0.00048 S -1.58804 1.33654 0.00002 H -2.00858 -0.44708 0.7309 H -4.06507 3.06483 -0.73019 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) 1.4773 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) 1.4337 estimate D2E/DX2 ! ! R8 R(4,5) 1.477 estimate D2E/DX2 ! ! R9 R(4,11) 1.4337 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(10,17) 1.3729 estimate D2E/DX2 ! ! R15 R(10,18) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.43 estimate D2E/DX2 ! ! R20 R(16,17) 1.4162 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) 116.6881 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.4682 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.9071 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.8139 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.9437 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0177 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.8007 estimate D2E/DX2 ! ! A12 A(5,4,11) 122.8424 estimate D2E/DX2 ! ! A13 A(4,5,6) 116.642 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.51 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) 115.9607 estimate D2E/DX2 ! ! A20 A(3,10,17) 119.6644 estimate D2E/DX2 ! ! A21 A(3,10,18) 98.306 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,18) 107.4624 estimate D2E/DX2 ! ! A24 A(17,10,18) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 115.9492 estimate D2E/DX2 ! ! A26 A(4,11,16) 119.7152 estimate D2E/DX2 ! ! A27 A(4,11,19) 98.2929 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,19) 107.454 estimate D2E/DX2 ! ! A30 A(16,11,19) 107.0591 estimate D2E/DX2 ! ! A31 A(11,16,17) 120.3669 estimate D2E/DX2 ! ! A32 A(10,17,15) 120.685 estimate D2E/DX2 ! ! A33 A(10,17,16) 120.3239 estimate D2E/DX2 ! ! A34 A(15,17,16) 118.991 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -25.5486 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 154.4576 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 27.12 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -152.8707 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -152.886 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 27.1233 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 24.9062 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -161.8216 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7516 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.4794 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -24.597 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 161.8984 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 161.8632 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -11.6415 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 67.9325 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -161.2941 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -46.1704 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -118.8618 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 11.9116 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 127.0353 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 24.91 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7147 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -161.866 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -6.4907 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -118.8939 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 11.9039 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 127.0252 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 67.9326 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -161.2696 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -46.1483 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -25.5174 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 154.4731 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(3,10,17,15) 167.9161 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -12.0742 estimate D2E/DX2 ! ! D39 D(7,10,17,15) -57.5034 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 122.5063 estimate D2E/DX2 ! ! D41 D(18,10,17,15) 57.5009 estimate D2E/DX2 ! ! D42 D(18,10,17,16) -122.4894 estimate D2E/DX2 ! ! D43 D(4,11,16,17) -12.0887 estimate D2E/DX2 ! ! D44 D(14,11,16,17) 122.5114 estimate D2E/DX2 ! ! D45 D(19,11,16,17) -122.5059 estimate D2E/DX2 ! ! D46 D(11,16,17,10) 12.33 estimate D2E/DX2 ! ! D47 D(11,16,17,15) -167.6605 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 -5.776528 -1.115345 0.000263 2 6 0 -4.432215 -1.132096 0.277975 3 6 0 -3.681789 0.109776 0.000263 4 6 0 -4.399659 1.333642 0.000633 5 6 0 -5.849569 1.287621 -0.277113 6 6 0 -6.492580 0.106294 0.000497 7 1 0 -1.848936 -0.353143 -0.984500 8 1 0 -6.314133 -2.048093 -0.225466 9 1 0 -3.867650 -2.076550 0.280031 10 6 0 -2.254181 0.142813 -0.127352 11 6 0 -3.670966 2.561803 0.128035 12 1 0 -6.397084 2.241917 -0.279497 13 1 0 -7.569055 0.093460 0.226180 14 1 0 -3.904775 3.158196 0.985092 15 8 0 -0.164676 1.367251 0.134191 16 8 0 -2.304048 2.558436 0.000475 17 16 0 -1.588036 1.336544 0.000016 18 1 0 -2.008581 -0.447084 0.730904 19 1 0 -4.065074 3.064825 -0.730188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.477332 0.000000 4 C 2.809503 2.481500 1.418868 0.000000 5 C 2.420024 2.858679 2.482645 1.476990 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.120278 2.978916 2.131526 3.212775 4.381503 8 H 1.099995 2.152700 3.411244 3.892616 3.368304 9 H 2.155458 1.100332 2.211976 3.462731 3.944117 10 C 3.742482 2.556073 1.433681 2.457138 3.776218 11 C 4.239237 3.774503 2.455377 1.433738 2.556168 12 H 3.425575 3.944039 3.463685 2.212045 1.100209 13 H 2.173799 3.368151 3.893860 3.410865 2.153127 14 H 4.768281 4.380048 3.211305 2.131448 2.978999 15 O 6.137924 4.947656 3.737548 4.237222 5.700309 16 O 5.055174 4.269207 2.809645 2.427284 3.776605 17 S 4.853373 3.776347 2.426677 2.811625 4.270815 18 H 3.895874 2.558982 1.908809 3.069452 4.333415 19 H 4.575638 4.331898 3.068026 1.908676 2.558937 6 7 8 9 10 6 C 0.000000 7 H 4.769144 0.000000 8 H 2.173542 4.836008 0.000000 9 H 3.425376 2.940133 2.498322 0.000000 10 C 4.240484 1.070000 4.614423 2.773953 0.000000 11 C 3.742632 3.613092 5.325639 4.645009 2.814962 12 H 2.156015 5.283656 4.291151 5.035897 4.646829 13 H 1.099953 5.863870 2.522907 4.290949 5.326848 14 H 4.120712 4.520539 5.863096 5.282146 3.613105 15 O 6.453701 2.654799 7.043419 5.058958 2.435916 16 O 4.853535 3.107185 6.111623 4.899602 2.419517 17 S 5.056488 1.972912 5.817439 4.113911 1.372941 18 H 4.576676 1.725376 4.692083 2.512884 1.070000 19 H 3.896100 4.081477 5.608470 5.243402 3.490115 11 12 13 14 15 11 C 0.000000 12 H 2.774910 0.000000 13 H 4.614916 2.499019 0.000000 14 H 1.070000 2.941149 4.836890 0.000000 15 O 3.704195 6.307066 7.513710 4.233186 0.000000 16 O 1.372861 4.114792 5.817848 1.972691 2.452287 17 S 2.419968 4.901507 6.113019 3.107422 1.430000 18 H 3.490039 5.245054 5.609439 4.081447 2.654781 19 H 1.070000 2.513677 4.692711 1.725283 4.340739 16 17 18 19 16 O 0.000000 17 S 1.416225 0.000000 18 H 3.107085 1.972912 0.000000 19 H 1.972691 3.107390 4.324056 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 2.900683 -1.044055 0.011353 2 6 0 1.641904 -1.531273 -0.239003 3 6 0 0.511925 -0.616835 0.024549 4 6 0 0.763143 0.778944 -0.018739 5 6 0 2.142690 1.243677 0.231008 6 6 0 3.150965 0.349012 -0.031712 7 1 0 -1.037840 -1.654733 1.056248 8 1 0 3.729601 -1.727332 0.248031 9 1 0 1.438080 -2.612110 -0.207726 10 6 0 -0.837882 -1.074381 0.179829 11 6 0 -0.346032 1.676339 -0.160224 12 1 0 2.327120 2.327879 0.200170 13 1 0 4.163225 0.701622 -0.278476 14 1 0 -0.341632 2.291819 -1.035475 15 8 0 -3.224285 -0.653533 -0.068482 16 8 0 -1.626318 1.205561 -0.005360 17 16 0 -1.876473 -0.187724 0.037935 18 1 0 -0.873901 -1.737253 -0.659339 19 1 0 -0.140655 2.308905 0.677977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6644830 0.7274398 0.5786188 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1410691437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238189507651 A.U. after 23 cycles NFock= 22 Conv=0.64D-08 -V/T= 1.0068 ********************************************************************** 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 -- -1.25149 -1.13846 -1.10735 -1.04876 -1.00117 Alpha occ. eigenvalues -- -0.93912 -0.89058 -0.81482 -0.78905 -0.69034 Alpha occ. eigenvalues -- -0.66702 -0.65361 -0.63394 -0.58814 -0.58217 Alpha occ. eigenvalues -- -0.56546 -0.54027 -0.53136 -0.51148 -0.48690 Alpha occ. eigenvalues -- -0.48480 -0.46229 -0.44174 -0.43236 -0.39784 Alpha occ. eigenvalues -- -0.39251 -0.36392 -0.33753 -0.21701 Alpha virt. eigenvalues -- -0.01046 -0.00950 0.01758 0.06850 0.07692 Alpha virt. eigenvalues -- 0.09612 0.12961 0.13888 0.15212 0.15596 Alpha virt. eigenvalues -- 0.15754 0.16024 0.16540 0.17200 0.17912 Alpha virt. eigenvalues -- 0.19127 0.19554 0.20368 0.20551 0.20954 Alpha virt. eigenvalues -- 0.20996 0.21317 0.22979 0.35968 0.38351 Alpha virt. eigenvalues -- 0.39589 0.40626 0.43058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134500 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184430 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.918377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.055642 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143963 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148871 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.735265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848520 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850111 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.854807 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.173173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848853 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.846782 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845835 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.735725 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.462503 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.622268 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.735496 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.854880 Mulliken charges: 1 1 C -0.134500 2 C -0.184430 3 C 0.081623 4 C -0.055642 5 C -0.143963 6 C -0.148871 7 H 0.264735 8 H 0.151480 9 H 0.149889 10 C -0.854807 11 C -0.173173 12 H 0.151147 13 H 0.153218 14 H 0.154165 15 O -0.735725 16 O -0.462503 17 S 1.377732 18 H 0.264504 19 H 0.145120 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016980 2 C -0.034541 3 C 0.081623 4 C -0.055642 5 C 0.007184 6 C 0.004348 10 C -0.325568 11 C 0.126112 15 O -0.735725 16 O -0.462503 17 S 1.377732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6117 Y= -0.8288 Z= 0.1712 Tot= 5.6751 N-N= 3.471410691437D+02 E-N=-6.209567847157D+02 KE=-3.492597300637D+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 -0.004456605 -0.009198685 0.015491799 2 6 0.029896687 0.023427318 -0.055364763 3 6 -0.109505019 -0.011475816 0.020226737 4 6 -0.039469574 -0.083052139 -0.020717278 5 6 0.035958152 0.012682255 0.055918237 6 6 -0.009890076 0.001125272 -0.015365708 7 1 0.004188347 -0.037022025 -0.036725356 8 1 -0.000090990 0.002980116 0.010780798 9 1 -0.003644481 0.006547093 0.007523388 10 6 -0.166583753 -0.326884817 -0.015703168 11 6 -0.067897999 0.063534411 -0.009379287 12 1 0.004165584 -0.005832373 -0.007803843 13 1 0.002545323 -0.001580767 -0.010795990 14 1 -0.007405917 0.008412363 0.020647295 15 8 0.031808087 -0.016833052 0.005134689 16 8 -0.037963614 0.094044178 0.003105697 17 16 0.318521546 0.291622508 0.021270276 18 1 0.024085927 -0.048096297 0.036723515 19 1 -0.004261624 0.035600457 -0.024967035 ------------------------------------------------------------------- Cartesian Forces: Max 0.326884817 RMS 0.081998549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.435119052 RMS 0.051898338 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 --- 0.01438 0.01629 0.01694 0.01838 0.02020 Eigenvalues --- 0.02154 0.02209 0.02268 0.02328 0.02431 Eigenvalues --- 0.04430 0.05238 0.05796 0.06157 0.08066 Eigenvalues --- 0.08326 0.12058 0.12431 0.13239 0.13620 Eigenvalues --- 0.14393 0.14513 0.16000 0.16000 0.20359 Eigenvalues --- 0.20709 0.22589 0.23514 0.24095 0.24420 Eigenvalues --- 0.25000 0.33645 0.33654 0.33659 0.33683 Eigenvalues --- 0.33687 0.34212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38314 0.38760 0.40383 0.42583 Eigenvalues --- 0.48262 0.49151 0.49462 1.05454 1.07398 Eigenvalues --- 1.34172 RFO step: Lambda=-2.27237592D-01 EMin= 1.43777780D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04410994 RMS(Int)= 0.00067645 Iteration 2 RMS(Cart)= 0.00070382 RMS(Int)= 0.00024580 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00024580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.00222 0.00000 0.00022 0.00026 2.59448 R2 2.67590 -0.00336 0.00000 0.00016 0.00026 2.67616 R3 2.07869 -0.00469 0.00000 -0.00533 -0.00533 2.07336 R4 2.79175 -0.03614 0.00000 -0.04079 -0.04081 2.75094 R5 2.07933 -0.00748 0.00000 -0.00849 -0.00849 2.07083 R6 2.68127 0.02191 0.00000 0.00200 0.00152 2.68279 R7 2.70926 0.08044 0.00000 0.08598 0.08589 2.79516 R8 2.79111 -0.03520 0.00000 -0.04177 -0.04181 2.74930 R9 2.70937 0.09251 0.00000 0.07251 0.07218 2.78156 R10 2.59524 -0.00042 0.00000 0.00023 0.00026 2.59549 R11 2.07909 -0.00711 0.00000 -0.00808 -0.00808 2.07101 R12 2.07861 -0.00469 0.00000 -0.00532 -0.00532 2.07329 R13 2.02201 0.04817 0.00000 0.05146 0.05146 2.07347 R14 2.59448 0.43512 0.00000 0.17899 0.17932 2.77380 R15 2.02201 0.06150 0.00000 0.06571 0.06571 2.08771 R16 2.02201 0.02285 0.00000 0.02441 0.02441 2.04641 R17 2.59433 0.09077 0.00000 0.07615 0.07623 2.67057 R18 2.02201 0.03833 0.00000 0.04095 0.04095 2.06296 R19 2.70231 0.03178 0.00000 0.01588 0.01588 2.71819 R20 2.67628 0.15203 0.00000 0.07961 0.07999 2.75627 A1 2.10096 -0.00560 0.00000 -0.00704 -0.00715 2.09381 A2 2.10570 0.00321 0.00000 0.00420 0.00424 2.10994 A3 2.07652 0.00239 0.00000 0.00284 0.00289 2.07941 A4 2.03659 0.00858 0.00000 0.01345 0.01334 2.04993 A5 2.10981 -0.00328 0.00000 -0.00110 -0.00116 2.10865 A6 2.05021 -0.00191 0.00000 -0.00128 -0.00142 2.04879 A7 2.05787 0.00368 0.00000 0.00327 0.00321 2.06108 A8 2.14351 -0.03063 0.00000 -0.02705 -0.02670 2.11680 A9 2.07596 0.02746 0.00000 0.02468 0.02434 2.10030 A10 2.05980 -0.00999 0.00000 -0.00033 -0.00023 2.05957 A11 2.07346 0.05718 0.00000 0.03042 0.02972 2.10319 A12 2.14400 -0.04671 0.00000 -0.02926 -0.02869 2.11531 A13 2.03579 0.01366 0.00000 0.01516 0.01500 2.05079 A14 2.05094 -0.00531 0.00000 -0.00302 -0.00311 2.04782 A15 2.11010 -0.00468 0.00000 -0.00099 -0.00106 2.10904 A16 2.10053 -0.00409 0.00000 -0.00657 -0.00666 2.09387 A17 2.07699 0.00160 0.00000 0.00254 0.00258 2.07957 A18 2.10566 0.00250 0.00000 0.00403 0.00407 2.10974 A19 2.02390 -0.00700 0.00000 -0.02930 -0.02914 1.99476 A20 2.08854 -0.03616 0.00000 -0.01497 -0.01489 2.07364 A21 1.71576 0.01769 0.00000 0.01998 0.01992 1.73568 A22 1.86875 0.02573 0.00000 0.02763 0.02727 1.89601 A23 1.87557 -0.01333 0.00000 -0.02117 -0.02130 1.85427 A24 1.86875 0.01507 0.00000 0.01883 0.01885 1.88759 A25 2.02370 -0.00976 0.00000 -0.00655 -0.00687 2.01682 A26 2.08943 0.00558 0.00000 -0.03467 -0.03521 2.05422 A27 1.71554 0.02028 0.00000 0.04950 0.04989 1.76542 A28 1.86853 -0.00391 0.00000 0.00911 0.00898 1.87752 A29 1.87543 -0.00519 0.00000 -0.01011 -0.01020 1.86522 A30 1.86853 -0.00607 0.00000 -0.00216 -0.00177 1.86677 A31 2.10080 0.02477 0.00000 0.05459 0.05525 2.15605 A32 2.10635 0.01442 0.00000 -0.00457 -0.00490 2.10146 A33 2.10005 -0.07580 0.00000 -0.05389 -0.05330 2.04674 A34 2.07679 0.06138 0.00000 0.05846 0.05813 2.13492 D1 -0.44591 0.00824 0.00000 0.02240 0.02247 -0.42343 D2 -3.14154 0.00037 0.00000 -0.00430 -0.00444 3.13720 D3 2.69579 0.00397 0.00000 0.01586 0.01605 2.71184 D4 0.00016 -0.00391 0.00000 -0.01084 -0.01087 -0.01071 D5 0.47333 -0.01483 0.00000 -0.03065 -0.03043 0.44291 D6 -2.66810 -0.01197 0.00000 -0.02502 -0.02485 -2.69294 D7 -2.66836 -0.01063 0.00000 -0.02422 -0.02412 -2.69248 D8 0.47339 -0.00776 0.00000 -0.01859 -0.01853 0.45486 D9 0.43470 -0.00480 0.00000 -0.01970 -0.01984 0.41486 D10 -2.82432 0.00221 0.00000 -0.00898 -0.00944 -2.83376 D11 -3.13726 0.00232 0.00000 0.00594 0.00604 -3.13122 D12 -0.11309 0.00933 0.00000 0.01667 0.01643 -0.09665 D13 -0.42930 0.00608 0.00000 0.02041 0.02047 -0.40883 D14 2.82566 0.00466 0.00000 0.01452 0.01438 2.84004 D15 2.82505 0.00330 0.00000 0.01364 0.01369 2.83874 D16 -0.20318 0.00189 0.00000 0.00775 0.00760 -0.19558 D17 1.18565 -0.00582 0.00000 -0.01531 -0.01546 1.17018 D18 -2.81511 -0.01346 0.00000 -0.02197 -0.02173 -2.83684 D19 -0.80583 0.00190 0.00000 0.00867 0.00872 -0.79710 D20 -2.07453 -0.00032 0.00000 -0.00590 -0.00629 -2.08082 D21 0.20790 -0.00795 0.00000 -0.01256 -0.01256 0.19534 D22 2.21718 0.00740 0.00000 0.01808 0.01789 2.23508 D23 0.43476 -0.00659 0.00000 -0.01955 -0.01969 0.41507 D24 -3.13661 0.00086 0.00000 0.00637 0.00643 -3.13018 D25 -2.82510 0.00220 0.00000 -0.00917 -0.00949 -2.83458 D26 -0.11328 0.00965 0.00000 0.01675 0.01664 -0.09664 D27 -2.07509 0.00211 0.00000 0.01353 0.01360 -2.06150 D28 0.20776 -0.00934 0.00000 -0.01880 -0.01818 0.18958 D29 2.21701 -0.00024 0.00000 -0.00173 -0.00188 2.21513 D30 1.18565 -0.00235 0.00000 0.00510 0.00519 1.19084 D31 -2.81468 -0.01380 0.00000 -0.02723 -0.02658 -2.84127 D32 -0.80544 -0.00470 0.00000 -0.01017 -0.01028 -0.81572 D33 -0.44536 0.00618 0.00000 0.02116 0.02134 -0.42402 D34 2.69606 0.00327 0.00000 0.01543 0.01566 2.71172 D35 3.14149 -0.00159 0.00000 -0.00536 -0.00542 3.13607 D36 -0.00027 -0.00450 0.00000 -0.01109 -0.01109 -0.01137 D37 2.93069 0.00690 0.00000 0.01217 0.01214 2.94283 D38 -0.21073 0.01384 0.00000 0.02433 0.02402 -0.18672 D39 -1.00362 -0.01126 0.00000 -0.01674 -0.01692 -1.02054 D40 2.13814 -0.00433 0.00000 -0.00458 -0.00504 2.13310 D41 1.00358 -0.00695 0.00000 -0.01873 -0.01859 0.98499 D42 -2.13784 -0.00001 0.00000 -0.00657 -0.00672 -2.14456 D43 -0.21099 0.00618 0.00000 0.01778 0.01796 -0.19303 D44 2.13823 -0.00745 0.00000 -0.01658 -0.01633 2.12190 D45 -2.13813 -0.01823 0.00000 -0.02488 -0.02463 -2.16276 D46 0.21520 -0.01105 0.00000 -0.01970 -0.01993 0.19527 D47 -2.92623 -0.00422 0.00000 -0.00774 -0.00780 -2.93403 Item Value Threshold Converged? Maximum Force 0.435119 0.000450 NO RMS Force 0.051898 0.000300 NO Maximum Displacement 0.170544 0.001800 NO RMS Displacement 0.044010 0.001200 NO Predicted change in Energy=-1.104588D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789542 -1.121945 0.001099 2 6 0 -4.441885 -1.126402 0.263332 3 6 0 -3.703267 0.100499 0.001942 4 6 0 -4.421055 1.325345 -0.000163 5 6 0 -5.851352 1.278486 -0.262251 6 6 0 -6.505841 0.099705 -0.000422 7 1 0 -1.851436 -0.434629 -1.003742 8 1 0 -6.324478 -2.055228 -0.214813 9 1 0 -3.874776 -2.064042 0.272116 10 6 0 -2.229345 0.098088 -0.122088 11 6 0 -3.709919 2.608287 0.122056 12 1 0 -6.392588 2.231393 -0.272147 13 1 0 -7.581639 0.088701 0.214631 14 1 0 -3.958368 3.198799 0.995140 15 8 0 -0.074428 1.383319 0.133153 16 8 0 -2.301731 2.592600 0.004145 17 16 0 -1.506862 1.369666 0.002946 18 1 0 -1.974942 -0.529565 0.750752 19 1 0 -4.096079 3.147188 -0.745246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372941 0.000000 3 C 2.418040 1.455737 0.000000 4 C 2.803923 2.465954 1.419673 0.000000 5 C 2.415625 2.836604 2.464086 1.454866 0.000000 6 C 1.416162 2.415123 2.802575 2.418372 1.373476 7 H 4.121988 2.965544 2.174176 3.272250 4.414057 8 H 1.097174 2.153020 3.400719 3.885533 3.367454 9 H 2.151123 1.095837 2.188070 3.443908 3.919809 10 C 3.765457 2.557980 1.479134 2.514880 3.812076 11 C 4.272482 3.808365 2.510672 1.471936 2.549863 12 H 3.418070 3.920047 3.442133 2.186742 1.095931 13 H 2.173216 3.367031 3.884217 3.400692 2.153345 14 H 4.796890 4.413242 3.263584 2.171299 2.975235 15 O 6.241500 5.038882 3.851145 4.349058 5.791389 16 O 5.095359 4.298653 2.859174 2.469310 3.794426 17 S 4.954744 3.861673 2.536727 2.914532 4.353532 18 H 3.932438 2.584492 1.986153 3.160385 4.395654 19 H 4.652994 4.404587 3.161472 1.994962 2.608892 6 7 8 9 10 6 C 0.000000 7 H 4.791205 0.000000 8 H 2.173152 4.822536 0.000000 9 H 3.417394 2.894254 2.497643 0.000000 10 C 4.278227 1.097231 4.627687 2.745478 0.000000 11 C 3.758347 3.739080 5.357031 4.677645 2.924518 12 H 2.151919 5.316480 4.287545 5.008629 4.680395 13 H 1.097136 5.881626 2.522163 4.287008 5.362883 14 H 4.133419 4.651504 5.887892 5.312933 3.721845 15 O 6.559618 2.784820 7.141975 5.132860 2.522029 16 O 4.887647 3.222222 6.150833 4.922458 2.498752 17 S 5.157772 2.094668 5.914960 4.179692 1.467830 18 H 4.635654 1.761396 4.709398 2.488590 1.104770 19 H 3.955866 4.234932 5.684387 5.314219 3.629054 11 12 13 14 15 11 C 0.000000 12 H 2.737546 0.000000 13 H 4.620292 2.498384 0.000000 14 H 1.082916 2.909866 4.838388 0.000000 15 O 3.836334 6.387695 7.618457 4.373097 0.000000 16 O 1.413202 4.116056 5.847327 2.023362 2.537693 17 S 2.530184 4.968759 6.211972 3.215596 1.438404 18 H 3.640263 5.308936 5.666103 4.230177 2.766316 19 H 1.091671 2.517232 4.735487 1.746588 4.478448 16 17 18 19 16 O 0.000000 17 S 1.458556 0.000000 18 H 3.226782 2.094133 0.000000 19 H 2.022087 3.228532 4.500638 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 2.929151 -1.057567 0.007592 2 6 0 1.661570 -1.528866 -0.229223 3 6 0 0.550709 -0.621965 0.021158 4 6 0 0.806263 0.774052 -0.014870 5 6 0 2.169044 1.225373 0.221287 6 6 0 3.184391 0.334925 -0.028929 7 1 0 -0.995542 -1.731942 1.071919 8 1 0 3.753307 -1.746114 0.232224 9 1 0 1.449296 -2.603746 -0.208483 10 6 0 -0.832082 -1.124693 0.172782 11 6 0 -0.302047 1.733267 -0.149597 12 1 0 2.351796 2.305785 0.201835 13 1 0 4.196706 0.686712 -0.263818 14 1 0 -0.279905 2.350798 -1.038908 15 8 0 -3.299217 -0.660008 -0.067933 16 8 0 -1.618596 1.240372 -0.005052 17 16 0 -1.947195 -0.180103 0.035684 18 1 0 -0.865793 -1.823406 -0.682309 19 1 0 -0.114236 2.393478 0.699282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5868970 0.7032233 0.5595177 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 343.5562256762 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001404 0.000102 0.002452 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121304385407 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0035 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 -0.009982823 -0.005036737 0.014068538 2 6 0.028798792 0.016741611 -0.050098749 3 6 -0.052514603 0.002995058 0.017489179 4 6 -0.010324786 -0.048578531 -0.018937426 5 6 0.028799179 0.015104217 0.050657056 6 6 -0.009342393 -0.005753616 -0.014084883 7 1 -0.002871921 -0.019891902 -0.016706599 8 1 -0.000365607 0.002036990 0.010365718 9 1 -0.002755562 0.003297407 0.007061332 10 6 -0.126081525 -0.219384497 0.003355662 11 6 -0.040330416 0.033236539 -0.017228782 12 1 0.001633784 -0.003574070 -0.007353928 13 1 0.001632047 -0.001353352 -0.010372088 14 1 -0.002718440 0.001395376 0.012395322 15 8 0.009600261 -0.019577155 0.003838357 16 8 -0.058207696 0.055013313 0.006271657 17 16 0.228426663 0.198727232 0.007020126 18 1 0.014821539 -0.026227582 0.013943781 19 1 0.001783507 0.020829699 -0.011684273 ------------------------------------------------------------------- Cartesian Forces: Max 0.228426663 RMS 0.056567914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.278693011 RMS 0.032778112 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= -1.17D-01 DEPred=-1.10D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.5972D-01 Trust test= 1.06D+00 RLast= 3.20D-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)= 0.07870948 RMS(Int)= 0.01551755 Iteration 2 RMS(Cart)= 0.02046323 RMS(Int)= 0.00143485 Iteration 3 RMS(Cart)= 0.00016086 RMS(Int)= 0.00143057 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00143057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59448 0.00414 0.00053 0.00000 0.00076 2.59525 R2 2.67616 -0.00422 0.00051 0.00000 0.00102 2.67718 R3 2.07336 -0.00359 -0.01066 0.00000 -0.01066 2.06270 R4 2.75094 -0.02558 -0.08162 0.00000 -0.08174 2.66920 R5 2.07083 -0.00419 -0.01699 0.00000 -0.01699 2.05384 R6 2.68279 0.00488 0.00304 0.00000 0.00045 2.68325 R7 2.79516 0.02760 0.17179 0.00000 0.17120 2.96636 R8 2.74930 -0.02457 -0.08362 0.00000 -0.08385 2.66545 R9 2.78156 0.04078 0.14437 0.00000 0.14263 2.92418 R10 2.59549 0.00497 0.00051 0.00000 0.00064 2.59614 R11 2.07101 -0.00385 -0.01617 0.00000 -0.01617 2.05484 R12 2.07329 -0.00362 -0.01065 0.00000 -0.01065 2.06264 R13 2.07347 0.02209 0.10292 0.00000 0.10292 2.17639 R14 2.77380 0.27869 0.35863 0.00000 0.36026 3.13405 R15 2.08771 0.02933 0.13141 0.00000 0.13141 2.21913 R16 2.04641 0.01138 0.04882 0.00000 0.04882 2.09523 R17 2.67057 0.03648 0.15247 0.00000 0.15302 2.82358 R18 2.06296 0.01893 0.08191 0.00000 0.08191 2.14487 R19 2.71819 0.00972 0.03176 0.00000 0.03176 2.74995 R20 2.75627 0.10287 0.15999 0.00000 0.16195 2.91822 A1 2.09381 -0.00509 -0.01430 0.00000 -0.01491 2.07890 A2 2.10994 0.00275 0.00849 0.00000 0.00875 2.11870 A3 2.07941 0.00232 0.00578 0.00000 0.00602 2.08544 A4 2.04993 0.00662 0.02667 0.00000 0.02589 2.07581 A5 2.10865 -0.00282 -0.00233 0.00000 -0.00275 2.10590 A6 2.04879 -0.00044 -0.00284 0.00000 -0.00360 2.04519 A7 2.06108 0.00365 0.00643 0.00000 0.00612 2.06719 A8 2.11680 -0.02291 -0.05341 0.00000 -0.05133 2.06548 A9 2.10030 0.01965 0.04868 0.00000 0.04663 2.14692 A10 2.05957 -0.00456 -0.00046 0.00000 0.00009 2.05966 A11 2.10319 0.03675 0.05945 0.00000 0.05556 2.15875 A12 2.11531 -0.03179 -0.05739 0.00000 -0.05421 2.06110 A13 2.05079 0.00973 0.03001 0.00000 0.02899 2.07978 A14 2.04782 -0.00247 -0.00622 0.00000 -0.00679 2.04103 A15 2.10904 -0.00372 -0.00212 0.00000 -0.00258 2.10646 A16 2.09387 -0.00432 -0.01333 0.00000 -0.01383 2.08004 A17 2.07957 0.00189 0.00515 0.00000 0.00535 2.08492 A18 2.10974 0.00241 0.00814 0.00000 0.00837 2.11810 A19 1.99476 -0.00625 -0.05827 0.00000 -0.05706 1.93770 A20 2.07364 -0.02204 -0.02979 0.00000 -0.02944 2.04421 A21 1.73568 0.01328 0.03984 0.00000 0.03937 1.77505 A22 1.89601 0.01590 0.05453 0.00000 0.05231 1.94832 A23 1.85427 -0.00922 -0.04260 0.00000 -0.04328 1.81100 A24 1.88759 0.00976 0.03769 0.00000 0.03776 1.92535 A25 2.01682 -0.00740 -0.01375 0.00000 -0.01575 2.00107 A26 2.05422 0.00267 -0.07041 0.00000 -0.07331 1.98091 A27 1.76542 0.01572 0.09977 0.00000 0.10196 1.86738 A28 1.87752 -0.00314 0.01797 0.00000 0.01710 1.89462 A29 1.86522 -0.00206 -0.02041 0.00000 -0.02097 1.84426 A30 1.86677 -0.00495 -0.00353 0.00000 -0.00120 1.86556 A31 2.15605 0.01984 0.11051 0.00000 0.11397 2.27002 A32 2.10146 0.00073 -0.00979 0.00000 -0.01170 2.08976 A33 2.04674 -0.05461 -0.10661 0.00000 -0.10321 1.94354 A34 2.13492 0.05381 0.11627 0.00000 0.11438 2.24930 D1 -0.42343 0.00825 0.04495 0.00000 0.04538 -0.37806 D2 3.13720 -0.00053 -0.00889 0.00000 -0.00968 3.12752 D3 2.71184 0.00487 0.03210 0.00000 0.03320 2.74504 D4 -0.01071 -0.00391 -0.02174 0.00000 -0.02186 -0.03257 D5 0.44291 -0.01313 -0.06086 0.00000 -0.05948 0.38342 D6 -2.69294 -0.01053 -0.04969 0.00000 -0.04867 -2.74161 D7 -2.69248 -0.00980 -0.04823 0.00000 -0.04755 -2.74003 D8 0.45486 -0.00721 -0.03707 0.00000 -0.03674 0.41812 D9 0.41486 -0.00581 -0.03967 0.00000 -0.04035 0.37451 D10 -2.83376 -0.00045 -0.01888 0.00000 -0.02154 -2.85530 D11 -3.13122 0.00200 0.01208 0.00000 0.01269 -3.11852 D12 -0.09665 0.00737 0.03287 0.00000 0.03150 -0.06515 D13 -0.40883 0.00637 0.04093 0.00000 0.04107 -0.36776 D14 2.84004 0.00424 0.02875 0.00000 0.02780 2.86784 D15 2.83874 0.00376 0.02738 0.00000 0.02770 2.86644 D16 -0.19558 0.00163 0.01520 0.00000 0.01443 -0.18115 D17 1.17018 -0.00485 -0.03093 0.00000 -0.03193 1.13825 D18 -2.83684 -0.01038 -0.04346 0.00000 -0.04205 -2.87890 D19 -0.79710 0.00071 0.01744 0.00000 0.01777 -0.77934 D20 -2.08082 -0.00041 -0.01258 0.00000 -0.01504 -2.09586 D21 0.19534 -0.00594 -0.02512 0.00000 -0.02516 0.17018 D22 2.23508 0.00515 0.03579 0.00000 0.03466 2.26974 D23 0.41507 -0.00688 -0.03939 0.00000 -0.04015 0.37492 D24 -3.13018 0.00118 0.01287 0.00000 0.01328 -3.11690 D25 -2.83458 -0.00029 -0.01897 0.00000 -0.02074 -2.85532 D26 -0.09664 0.00776 0.03328 0.00000 0.03269 -0.06395 D27 -2.06150 0.00337 0.02719 0.00000 0.02747 -2.03403 D28 0.18958 -0.00654 -0.03636 0.00000 -0.03250 0.15708 D29 2.21513 -0.00064 -0.00376 0.00000 -0.00462 2.21051 D30 1.19084 -0.00070 0.01038 0.00000 0.01080 1.20164 D31 -2.84127 -0.01061 -0.05317 0.00000 -0.04916 -2.89043 D32 -0.81572 -0.00471 -0.02056 0.00000 -0.02129 -0.83701 D33 -0.42402 0.00717 0.04268 0.00000 0.04370 -0.38033 D34 2.71172 0.00453 0.03132 0.00000 0.03266 2.74438 D35 3.13607 -0.00164 -0.01083 0.00000 -0.01116 3.12491 D36 -0.01137 -0.00428 -0.02219 0.00000 -0.02220 -0.03356 D37 2.94283 0.00441 0.02428 0.00000 0.02408 2.96692 D38 -0.18672 0.01078 0.04803 0.00000 0.04583 -0.14088 D39 -1.02054 -0.00946 -0.03383 0.00000 -0.03469 -1.05523 D40 2.13310 -0.00309 -0.01008 0.00000 -0.01294 2.12016 D41 0.98499 -0.00694 -0.03718 0.00000 -0.03631 0.94868 D42 -2.14456 -0.00057 -0.01343 0.00000 -0.01456 -2.15912 D43 -0.19303 0.00547 0.03592 0.00000 0.03691 -0.15611 D44 2.12190 -0.00601 -0.03266 0.00000 -0.03120 2.09070 D45 -2.16276 -0.01231 -0.04925 0.00000 -0.04783 -2.21059 D46 0.19527 -0.00921 -0.03986 0.00000 -0.04123 0.15404 D47 -2.93403 -0.00229 -0.01560 0.00000 -0.01583 -2.94986 Item Value Threshold Converged? Maximum Force 0.278693 0.000450 NO RMS Force 0.032778 0.000300 NO Maximum Displacement 0.339286 0.001800 NO RMS Displacement 0.087361 0.001200 NO Predicted change in Energy=-7.052002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.812738 -1.133606 0.003029 2 6 0 -4.459332 -1.112378 0.235235 3 6 0 -3.745158 0.084317 0.005079 4 6 0 -4.462968 1.309406 -0.002620 5 6 0 -5.853432 1.260982 -0.234487 6 6 0 -6.530207 0.087969 -0.003430 7 1 0 -1.864007 -0.595800 -1.037143 8 1 0 -6.341419 -2.068250 -0.192875 9 1 0 -3.886497 -2.035711 0.258713 10 6 0 -2.181454 0.008658 -0.109642 11 6 0 -3.790787 2.698730 0.108902 12 1 0 -6.382008 2.210894 -0.260224 13 1 0 -7.604373 0.080611 0.190202 14 1 0 -4.066482 3.274453 1.015465 15 8 0 0.105114 1.415037 0.126790 16 8 0 -2.300573 2.649032 0.012189 17 16 0 -1.344889 1.436037 0.005572 18 1 0 -1.910488 -0.696421 0.789495 19 1 0 -4.157837 3.316306 -0.769808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373345 0.000000 3 C 2.399631 1.412479 0.000000 4 C 2.791097 2.433440 1.419913 0.000000 5 C 2.406683 2.792309 2.426263 1.410496 0.000000 6 C 1.416703 2.405476 2.785065 2.401123 1.373817 7 H 4.118698 2.936241 2.255552 3.384471 4.472964 8 H 1.091532 2.153885 3.378358 3.869540 3.365063 9 H 2.142329 1.086847 2.139820 3.404471 3.870435 10 C 3.808371 2.562107 1.569731 2.628441 3.881665 11 C 4.334316 3.871364 2.616871 1.547412 2.537624 12 H 3.402801 3.871214 3.397896 2.135827 1.087377 13 H 2.172398 3.364005 3.863654 3.378690 2.153934 14 H 4.848239 4.472961 3.361710 2.248357 2.968103 15 O 6.444523 5.218597 4.075564 4.571135 5.971476 16 O 5.161757 4.342602 2.943575 2.543770 3.822347 17 S 5.154100 4.030747 2.754712 3.120660 4.518322 18 H 4.004649 2.641369 2.142632 3.341547 4.519598 19 H 4.810166 4.551292 3.349105 2.170099 2.717714 6 7 8 9 10 6 C 0.000000 7 H 4.827994 0.000000 8 H 2.172743 4.788332 0.000000 9 H 3.401167 2.800545 2.496324 0.000000 10 C 4.350773 1.151694 4.650353 2.687435 0.000000 11 C 3.785910 3.984950 5.414877 4.737778 3.142324 12 H 2.143529 5.375265 4.279867 4.952830 4.745226 13 H 1.091503 5.908952 2.521786 4.278565 5.431679 14 H 4.154729 4.903362 5.931265 5.366835 3.935049 15 O 6.767980 3.045594 7.334389 5.278070 2.694846 16 O 4.944602 3.438112 6.214759 4.952045 2.645865 17 S 5.357695 2.342028 6.106122 4.310091 1.658470 18 H 4.752452 1.829997 4.741320 2.445412 1.174311 19 H 4.078926 4.542873 5.839035 5.456700 3.909277 11 12 13 14 15 11 C 0.000000 12 H 2.662454 0.000000 13 H 4.626509 2.497031 0.000000 14 H 1.108748 2.849597 4.837185 0.000000 15 O 4.101980 6.547208 7.824379 4.652890 0.000000 16 O 1.494176 4.113914 5.895656 2.125123 2.706143 17 S 2.754540 5.103295 6.407215 3.436092 1.455213 18 H 3.940277 5.435888 5.777824 4.524070 2.993340 19 H 1.135014 2.535458 4.823894 1.788099 4.753048 16 17 18 19 16 O 0.000000 17 S 1.544258 0.000000 18 H 3.456649 2.341327 0.000000 19 H 2.122782 3.471211 4.856334 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 2.981644 -1.086342 0.001057 2 6 0 1.696985 -1.523930 -0.209285 3 6 0 0.625637 -0.631059 0.014529 4 6 0 0.891644 0.763535 -0.007894 5 6 0 2.220326 1.187900 0.201912 6 6 0 3.248494 0.304803 -0.022547 7 1 0 -0.908090 -1.881046 1.097454 8 1 0 3.794865 -1.786066 0.202297 9 1 0 1.466325 -2.586019 -0.209536 10 6 0 -0.821104 -1.223514 0.155920 11 6 0 -0.208208 1.845238 -0.129251 12 1 0 2.400406 2.260257 0.204746 13 1 0 4.260996 0.653634 -0.233581 14 1 0 -0.150717 2.462133 -1.048738 15 8 0 -3.448994 -0.668587 -0.064181 16 8 0 -1.594592 1.301486 -0.007454 17 16 0 -2.088620 -0.161057 0.032988 18 1 0 -0.849548 -1.996114 -0.727984 19 1 0 -0.060138 2.567162 0.733974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4436395 0.6586566 0.5244107 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 337.0930424433 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002305 0.000174 0.005142 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246468872825E-01 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021956398 0.003314482 0.011171907 2 6 0.024078753 -0.001413853 -0.039122197 3 6 0.032681840 0.024664570 0.013223889 4 6 0.035358293 0.006913544 -0.015574472 5 6 0.008524575 0.020180249 0.039472992 6 6 -0.008564380 -0.020373243 -0.011410708 7 1 -0.010264955 0.010144100 0.015419691 8 1 -0.000925211 0.000177476 0.009481163 9 1 -0.000829956 -0.003568624 0.006221317 10 6 -0.073729898 -0.097353323 0.020406154 11 6 0.001319738 -0.010252327 -0.023676912 12 1 -0.003797569 0.001170612 -0.006514007 13 1 -0.000203807 -0.000913910 -0.009471549 14 1 0.006096876 -0.010123416 -0.002083951 15 8 -0.023062552 -0.020526797 0.001782660 16 8 -0.074366626 0.009661939 0.008299092 17 16 0.098098807 0.082307632 -0.006221066 18 1 0.000009135 0.011735497 -0.020727719 19 1 0.011533334 -0.005744610 0.009323715 ------------------------------------------------------------------- Cartesian Forces: Max 0.098098807 RMS 0.029488058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078158519 RMS 0.013435814 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. Eigenvalues --- 0.01442 0.01580 0.01674 0.01805 0.01958 Eigenvalues --- 0.02052 0.02139 0.02269 0.02317 0.02371 Eigenvalues --- 0.04255 0.05499 0.05773 0.06514 0.07935 Eigenvalues --- 0.08465 0.11912 0.12169 0.12728 0.13042 Eigenvalues --- 0.14975 0.15032 0.15997 0.15998 0.20860 Eigenvalues --- 0.21166 0.22587 0.23390 0.23672 0.24403 Eigenvalues --- 0.24831 0.33609 0.33649 0.33660 0.33677 Eigenvalues --- 0.33685 0.34180 0.37225 0.37230 0.37230 Eigenvalues --- 0.37649 0.39012 0.39224 0.42372 0.42950 Eigenvalues --- 0.48139 0.48601 0.52327 0.64908 1.05812 Eigenvalues --- 1.14327 RFO step: Lambda=-5.15884513D-02 EMin= 1.44175318D-02 Quartic linear search produced a step of 0.22186. Iteration 1 RMS(Cart)= 0.04541581 RMS(Int)= 0.00271017 Iteration 2 RMS(Cart)= 0.00282466 RMS(Int)= 0.00180876 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00180875 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00180875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59525 0.01698 0.00017 0.03632 0.03648 2.63173 R2 2.67718 -0.00671 0.00023 -0.01223 -0.01211 2.66507 R3 2.06270 -0.00141 -0.00237 -0.00407 -0.00644 2.05626 R4 2.66920 0.00139 -0.01814 0.00317 -0.01493 2.65427 R5 2.05384 0.00273 -0.00377 0.00795 0.00418 2.05802 R6 2.68325 -0.01298 0.00010 -0.04084 -0.04116 2.64209 R7 2.96636 -0.04515 0.03798 -0.10436 -0.06671 2.89965 R8 2.66545 0.00393 -0.01860 0.00946 -0.00914 2.65631 R9 2.92418 -0.02964 0.03164 -0.08086 -0.04973 2.87446 R10 2.59614 0.01662 0.00014 0.03499 0.03510 2.63124 R11 2.05484 0.00302 -0.00359 0.00880 0.00521 2.06005 R12 2.06264 -0.00147 -0.00236 -0.00427 -0.00663 2.05601 R13 2.17639 -0.02057 0.02283 -0.05311 -0.03027 2.14611 R14 3.13405 0.07816 0.07993 0.06819 0.14854 3.28260 R15 2.21913 -0.02291 0.02915 -0.05893 -0.02977 2.18935 R16 2.09523 -0.00848 0.01083 -0.02200 -0.01117 2.08406 R17 2.82358 -0.03896 0.03395 -0.07699 -0.04274 2.78084 R18 2.14487 -0.01407 0.01817 -0.03643 -0.01826 2.12660 R19 2.74995 -0.02254 0.00705 -0.02228 -0.01523 2.73472 R20 2.91822 0.02732 0.03593 0.03030 0.06678 2.98501 A1 2.07890 -0.00225 -0.00331 0.00340 -0.00196 2.07694 A2 2.11870 0.00100 0.00194 -0.00237 0.00055 2.11925 A3 2.08544 0.00122 0.00134 -0.00138 0.00078 2.08622 A4 2.07581 0.00284 0.00574 0.02677 0.02768 2.10349 A5 2.10590 -0.00272 -0.00061 -0.00363 -0.00812 2.09778 A6 2.04519 0.00278 -0.00080 0.02457 0.02025 2.06544 A7 2.06719 0.00302 0.00136 0.01223 0.01213 2.07932 A8 2.06548 -0.01035 -0.01139 -0.03083 -0.04134 2.02413 A9 2.14692 0.00755 0.01034 0.02175 0.03179 2.17871 A10 2.05966 0.00073 0.00002 0.01304 0.01170 2.07136 A11 2.15875 0.01106 0.01233 0.01463 0.02593 2.18468 A12 2.06110 -0.01152 -0.01203 -0.02361 -0.03458 2.02652 A13 2.07978 0.00350 0.00643 0.02666 0.02807 2.10786 A14 2.04103 0.00266 -0.00151 0.02620 0.02109 2.06213 A15 2.10646 -0.00319 -0.00057 -0.00451 -0.00910 2.09736 A16 2.08004 -0.00263 -0.00307 0.00074 -0.00439 2.07565 A17 2.08492 0.00138 0.00119 -0.00022 0.00178 2.08669 A18 2.11810 0.00123 0.00186 -0.00087 0.00196 2.12006 A19 1.93770 -0.00313 -0.01266 -0.03761 -0.05042 1.88729 A20 2.04421 -0.00579 -0.00653 0.00188 -0.00544 2.03877 A21 1.77505 0.00697 0.00873 0.03842 0.04720 1.82225 A22 1.94832 0.00284 0.01160 -0.00217 0.00869 1.95702 A23 1.81100 -0.00210 -0.00960 -0.01140 -0.02050 1.79050 A24 1.92535 0.00208 0.00838 0.01439 0.02188 1.94723 A25 2.00107 -0.00557 -0.00349 -0.02978 -0.03627 1.96480 A26 1.98091 0.00634 -0.01626 -0.00763 -0.02560 1.95531 A27 1.86738 0.00606 0.02262 0.05913 0.08339 1.95077 A28 1.89462 -0.00539 0.00379 -0.03192 -0.02916 1.86546 A29 1.84426 0.00403 -0.00465 0.03466 0.02979 1.87405 A30 1.86556 -0.00539 -0.00027 -0.01834 -0.01896 1.84660 A31 2.27002 0.00596 0.02529 0.03625 0.06262 2.33264 A32 2.08976 -0.01656 -0.00259 -0.07772 -0.08092 2.00884 A33 1.94354 -0.02407 -0.02290 -0.05716 -0.07955 1.86399 A34 2.24930 0.04043 0.02537 0.13312 0.15685 2.40614 D1 -0.37806 0.00810 0.01007 0.12572 0.13689 -0.24117 D2 3.12752 -0.00153 -0.00215 -0.02796 -0.02989 3.09763 D3 2.74504 0.00606 0.00737 0.10348 0.11281 2.85785 D4 -0.03257 -0.00357 -0.00485 -0.05020 -0.05397 -0.08653 D5 0.38342 -0.01016 -0.01320 -0.14016 -0.15056 0.23286 D6 -2.74161 -0.00820 -0.01080 -0.11651 -0.12526 -2.86688 D7 -2.74003 -0.00816 -0.01055 -0.11834 -0.12694 -2.86698 D8 0.41812 -0.00620 -0.00815 -0.09469 -0.10165 0.31647 D9 0.37451 -0.00659 -0.00895 -0.11333 -0.12394 0.25057 D10 -2.85530 -0.00354 -0.00478 -0.07358 -0.08184 -2.93714 D11 -3.11852 0.00157 0.00282 0.02917 0.03388 -3.08464 D12 -0.06515 0.00462 0.00699 0.06892 0.07598 0.01083 D13 -0.36776 0.00623 0.00911 0.10999 0.11935 -0.24841 D14 2.86784 0.00339 0.00617 0.05959 0.06488 2.93272 D15 2.86644 0.00401 0.00615 0.07112 0.07726 2.94370 D16 -0.18115 0.00116 0.00320 0.02071 0.02279 -0.15836 D17 1.13825 -0.00205 -0.00708 -0.03934 -0.04633 1.09192 D18 -2.87890 -0.00638 -0.00933 -0.07791 -0.08595 -2.96485 D19 -0.77934 -0.00193 0.00394 -0.03153 -0.02623 -0.80557 D20 -2.09586 0.00084 -0.00334 0.00166 -0.00289 -2.09875 D21 0.17018 -0.00349 -0.00558 -0.03692 -0.04252 0.12766 D22 2.26974 0.00097 0.00769 0.00947 0.01721 2.28695 D23 0.37492 -0.00700 -0.00891 -0.11600 -0.12683 0.24809 D24 -3.11690 0.00129 0.00295 0.02874 0.03340 -3.08350 D25 -2.85532 -0.00312 -0.00460 -0.06649 -0.07417 -2.92949 D26 -0.06395 0.00517 0.00725 0.07825 0.08606 0.02211 D27 -2.03403 0.00456 0.00609 0.05737 0.06359 -1.97044 D28 0.15708 -0.00223 -0.00721 -0.01959 -0.02442 0.13266 D29 2.21051 -0.00129 -0.00102 -0.00807 -0.00873 2.20178 D30 1.20164 0.00110 0.00240 0.00509 0.00814 1.20978 D31 -2.89043 -0.00570 -0.01091 -0.07188 -0.07987 -2.97031 D32 -0.83701 -0.00475 -0.00472 -0.06036 -0.06419 -0.90119 D33 -0.38033 0.00816 0.00969 0.12978 0.14069 -0.23964 D34 2.74438 0.00615 0.00724 0.10568 0.11489 2.85927 D35 3.12491 -0.00172 -0.00247 -0.02710 -0.02915 3.09576 D36 -0.03356 -0.00372 -0.00492 -0.05121 -0.05495 -0.08852 D37 2.96692 0.00100 0.00534 0.00287 0.01129 2.97820 D38 -0.14088 0.00576 0.01017 0.05004 0.05818 -0.08271 D39 -1.05523 -0.00619 -0.00770 -0.05256 -0.05780 -1.11303 D40 2.12016 -0.00142 -0.00287 -0.00539 -0.01091 2.10925 D41 0.94868 -0.00583 -0.00806 -0.05909 -0.06437 0.88431 D42 -2.15912 -0.00106 -0.00323 -0.01191 -0.01748 -2.17660 D43 -0.15611 0.00346 0.00819 0.03349 0.04393 -0.11218 D44 2.09070 -0.00353 -0.00692 -0.03875 -0.04302 2.04769 D45 -2.21059 -0.00413 -0.01061 -0.02300 -0.03140 -2.24199 D46 0.15404 -0.00620 -0.00915 -0.05106 -0.06147 0.09257 D47 -2.94986 0.00070 -0.00351 0.00728 0.00984 -2.94002 Item Value Threshold Converged? Maximum Force 0.078159 0.000450 NO RMS Force 0.013436 0.000300 NO Maximum Displacement 0.162937 0.001800 NO RMS Displacement 0.045210 0.001200 NO Predicted change in Energy=-3.307516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.809480 -1.134878 0.013801 2 6 0 -4.426179 -1.091359 0.168919 3 6 0 -3.727690 0.116211 0.005447 4 6 0 -4.441400 1.318313 -0.013204 5 6 0 -5.837217 1.271727 -0.172582 6 6 0 -6.532551 0.075578 -0.016100 7 1 0 -1.940615 -0.611521 -0.997409 8 1 0 -6.335586 -2.077426 -0.123422 9 1 0 -3.853188 -2.015083 0.235740 10 6 0 -2.199738 0.002774 -0.078032 11 6 0 -3.823914 2.705455 0.077834 12 1 0 -6.378809 2.215304 -0.241360 13 1 0 -7.611608 0.059749 0.122174 14 1 0 -4.085862 3.224816 1.014793 15 8 0 0.133659 1.328814 0.124779 16 8 0 -2.354582 2.661121 0.010167 17 16 0 -1.298846 1.486280 -0.007064 18 1 0 -1.915732 -0.709918 0.790106 19 1 0 -4.150195 3.364307 -0.774145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392651 0.000000 3 C 2.428815 1.404577 0.000000 4 C 2.809006 2.416593 1.398134 0.000000 5 C 2.413971 2.773415 2.411849 1.405659 0.000000 6 C 1.410294 2.415115 2.805239 2.432553 1.392390 7 H 4.032935 2.787219 2.174615 3.308601 4.405731 8 H 1.088124 2.168784 3.410245 3.889875 3.386387 9 H 2.156640 1.089058 2.147370 3.394038 3.860857 10 C 3.785884 2.493020 1.534429 2.599980 3.853626 11 C 4.323740 3.845363 2.592042 1.521098 2.484285 12 H 3.407780 3.862010 3.390507 2.147138 1.090133 13 H 2.164843 3.387359 3.886083 3.413580 2.168925 14 H 4.793722 4.411427 3.287931 2.194981 2.879524 15 O 6.434516 5.162491 4.049032 4.577152 5.978549 16 O 5.132830 4.289268 2.891715 2.481630 3.754005 17 S 5.216964 4.056526 2.788642 3.147045 4.546453 18 H 3.993058 2.614137 2.140413 3.337368 4.497969 19 H 4.859707 4.562730 3.366958 2.202254 2.754417 6 7 8 9 10 6 C 0.000000 7 H 4.745624 0.000000 8 H 2.164657 4.714711 0.000000 9 H 3.407825 2.673683 2.509020 0.000000 10 C 4.333867 1.135674 4.629743 2.627564 0.000000 11 C 3.776479 3.962990 5.406010 4.723268 3.157012 12 H 2.157037 5.316024 4.294568 4.950006 4.731448 13 H 1.087996 5.819298 2.501213 4.294595 5.415872 14 H 4.119069 4.834100 5.871163 5.302603 3.890152 15 O 6.784454 3.053985 7.315409 5.204701 2.691517 16 O 4.913364 3.449169 6.190320 4.915647 2.664314 17 S 5.420501 2.406952 6.171084 4.340870 1.737076 18 H 4.752051 1.790395 4.715900 2.400940 1.158557 19 H 4.131101 4.554042 5.900155 5.481416 3.948260 11 12 13 14 15 11 C 0.000000 12 H 2.620996 0.000000 13 H 4.620428 2.509656 0.000000 14 H 1.102835 2.802613 4.821339 0.000000 15 O 4.190433 6.582717 7.848548 4.710765 0.000000 16 O 1.471557 4.056651 5.866516 2.079508 2.824805 17 S 2.805274 5.137352 6.473226 3.440080 1.447153 18 H 3.976589 5.435062 5.786322 4.499119 2.966327 19 H 1.125350 2.563355 4.868765 1.795521 4.827287 16 17 18 19 16 O 0.000000 17 S 1.579597 0.000000 18 H 3.487807 2.416467 0.000000 19 H 2.081787 3.499370 4.902960 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 2.980920 -1.112228 -0.010723 2 6 0 1.658706 -1.528247 -0.145462 3 6 0 0.603832 -0.614098 0.010770 4 6 0 0.883118 0.755822 0.000874 5 6 0 2.218201 1.173135 0.139728 6 6 0 3.266410 0.268868 -0.009637 7 1 0 -0.835344 -1.869148 1.051238 8 1 0 3.788769 -1.827012 0.132380 9 1 0 1.420404 -2.589981 -0.189962 10 6 0 -0.801165 -1.221325 0.119083 11 6 0 -0.156666 1.861338 -0.101220 12 1 0 2.420345 2.243346 0.186368 13 1 0 4.289403 0.605597 -0.164016 14 1 0 -0.088795 2.420103 -1.049599 15 8 0 -3.442510 -0.739017 -0.067829 16 8 0 -1.529153 1.338318 -0.010626 17 16 0 -2.140078 -0.117478 0.039932 18 1 0 -0.843474 -2.004031 -0.734050 19 1 0 -0.056894 2.606775 0.735907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4162408 0.6580701 0.5218418 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 337.1148815727 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001117 0.000011 0.003475 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159857169796E-01 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 0.9995 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 -0.003250415 0.006934099 0.006252194 2 6 -0.001304967 -0.007984671 -0.023546956 3 6 0.030331919 0.005877591 0.010303824 4 6 0.008415294 0.015219419 -0.012578218 5 6 -0.005777493 0.003607501 0.023541795 6 6 0.004198092 -0.006247086 -0.006267704 7 1 -0.001859361 0.009527264 0.009416292 8 1 0.000459214 -0.000653252 0.007428911 9 1 -0.001880130 -0.001772673 0.002309185 10 6 -0.041844745 -0.056955186 0.016508037 11 6 0.013628596 -0.008179329 -0.012089830 12 1 -0.002166828 -0.000775928 -0.002375124 13 1 -0.000242441 0.000690039 -0.007431455 14 1 0.002375747 -0.003386135 0.000553644 15 8 -0.020666658 -0.015674402 0.003337996 16 8 -0.040580240 0.000186670 0.004071968 17 16 0.053070007 0.053484877 -0.010208709 18 1 0.000892211 0.013147546 -0.015476467 19 1 0.006202195 -0.007046343 0.006250618 ------------------------------------------------------------------- Cartesian Forces: Max 0.056955186 RMS 0.017574697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037694946 RMS 0.007745607 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.06D-02 DEPred=-3.31D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 8.4853D-01 1.8418D+00 Trust test= 1.23D+00 RLast= 6.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01430 0.01505 0.01654 0.01766 0.01847 Eigenvalues --- 0.02008 0.02095 0.02271 0.02327 0.02354 Eigenvalues --- 0.04139 0.05415 0.05639 0.06632 0.07729 Eigenvalues --- 0.08464 0.11526 0.12228 0.12413 0.12792 Eigenvalues --- 0.15161 0.15704 0.15957 0.15990 0.16835 Eigenvalues --- 0.21707 0.21813 0.23293 0.23990 0.24479 Eigenvalues --- 0.25026 0.33587 0.33649 0.33663 0.33684 Eigenvalues --- 0.33686 0.34856 0.37194 0.37230 0.37248 Eigenvalues --- 0.38098 0.39121 0.40228 0.41285 0.42537 Eigenvalues --- 0.48058 0.48931 0.50512 0.57125 1.04871 Eigenvalues --- 1.13706 RFO step: Lambda=-1.59273381D-02 EMin= 1.43034259D-02 Quartic linear search produced a step of 1.07917. Iteration 1 RMS(Cart)= 0.06378084 RMS(Int)= 0.01001341 Iteration 2 RMS(Cart)= 0.00773062 RMS(Int)= 0.00785106 Iteration 3 RMS(Cart)= 0.00010502 RMS(Int)= 0.00785011 Iteration 4 RMS(Cart)= 0.00000932 RMS(Int)= 0.00785011 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00785011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63173 -0.00091 0.03937 -0.03479 0.00441 2.63614 R2 2.66507 -0.00502 -0.01307 -0.01313 -0.02660 2.63847 R3 2.05626 -0.00059 -0.00695 -0.00022 -0.00717 2.04909 R4 2.65427 0.00718 -0.01612 0.03480 0.01883 2.67309 R5 2.05802 0.00066 0.00451 -0.00418 0.00033 2.05835 R6 2.64209 0.00344 -0.04441 0.04896 0.00519 2.64729 R7 2.89965 -0.02508 -0.07199 -0.01358 -0.08595 2.81371 R8 2.65631 0.00515 -0.00986 0.01643 0.00673 2.66304 R9 2.87446 -0.01464 -0.05366 -0.00079 -0.05485 2.81961 R10 2.63124 -0.00085 0.03788 -0.03440 0.00332 2.63455 R11 2.06005 0.00055 0.00562 -0.00549 0.00013 2.06019 R12 2.05601 -0.00071 -0.00715 -0.00073 -0.00788 2.04813 R13 2.14611 -0.01320 -0.03267 -0.01593 -0.04860 2.09751 R14 3.28260 0.03769 0.16030 0.01028 0.17040 3.45299 R15 2.18935 -0.01947 -0.03213 -0.04179 -0.07392 2.11544 R16 2.08406 -0.00169 -0.01206 0.01321 0.00115 2.08521 R17 2.78084 -0.02624 -0.04613 -0.03158 -0.07728 2.70356 R18 2.12660 -0.01066 -0.01971 -0.01878 -0.03848 2.08812 R19 2.73472 -0.01845 -0.01644 -0.01514 -0.03158 2.70314 R20 2.98501 0.00655 0.07207 -0.00781 0.06461 3.04961 A1 2.07694 0.00219 -0.00212 0.02031 0.01282 2.08976 A2 2.11925 -0.00247 0.00059 -0.02475 -0.02144 2.09780 A3 2.08622 0.00028 0.00085 0.00555 0.00879 2.09501 A4 2.10349 0.00007 0.02987 -0.00254 0.01221 2.11570 A5 2.09778 -0.00225 -0.00876 -0.01201 -0.02917 2.06861 A6 2.06544 0.00307 0.02186 0.02003 0.03333 2.09877 A7 2.07932 -0.00189 0.01309 -0.01459 -0.00591 2.07341 A8 2.02413 0.00110 -0.04461 0.02835 -0.01398 2.01015 A9 2.17871 0.00086 0.03430 -0.01267 0.02065 2.19936 A10 2.07136 -0.00061 0.01262 0.00452 0.01194 2.08330 A11 2.18468 0.00113 0.02799 -0.02642 0.00096 2.18564 A12 2.02652 -0.00045 -0.03731 0.02276 -0.01318 2.01334 A13 2.10786 0.00016 0.03030 -0.00587 0.00923 2.11709 A14 2.06213 0.00278 0.02276 0.01713 0.03126 2.09339 A15 2.09736 -0.00207 -0.00982 -0.00646 -0.02479 2.07256 A16 2.07565 0.00207 -0.00474 0.01949 0.00932 2.08496 A17 2.08669 0.00031 0.00192 0.00582 0.01020 2.09689 A18 2.12006 -0.00239 0.00211 -0.02427 -0.01942 2.10064 A19 1.88729 0.00148 -0.05441 0.03721 -0.02357 1.86372 A20 2.03877 -0.00156 -0.00587 0.01726 0.00743 2.04620 A21 1.82225 0.00569 0.05093 0.03854 0.09572 1.91797 A22 1.95702 -0.00309 0.00938 -0.06339 -0.05168 1.90534 A23 1.79050 0.00028 -0.02212 0.01839 -0.00386 1.78664 A24 1.94723 -0.00198 0.02361 -0.04042 -0.02230 1.92493 A25 1.96480 -0.00348 -0.03915 0.00116 -0.04470 1.92010 A26 1.95531 0.00794 -0.02762 0.03647 0.00660 1.96191 A27 1.95077 0.00012 0.08999 -0.03166 0.06319 2.01396 A28 1.86546 -0.00383 -0.03146 -0.00227 -0.03572 1.82974 A29 1.87405 0.00305 0.03215 0.00673 0.03861 1.91266 A30 1.84660 -0.00414 -0.02046 -0.01096 -0.03224 1.81437 A31 2.33264 0.00173 0.06757 -0.01240 0.05452 2.38716 A32 2.00884 -0.01940 -0.08732 -0.09164 -0.17182 1.83702 A33 1.86399 -0.00976 -0.08585 -0.00026 -0.08419 1.77980 A34 2.40614 0.02859 0.16926 0.08321 0.23107 2.63721 D1 -0.24117 0.00478 0.14773 0.04380 0.19326 -0.04790 D2 3.09763 -0.00079 -0.03225 0.00913 -0.01903 3.07861 D3 2.85785 0.00471 0.12174 0.07407 0.19826 3.05611 D4 -0.08653 -0.00087 -0.05824 0.03939 -0.01403 -0.10057 D5 0.23286 -0.00493 -0.16248 -0.03467 -0.19160 0.04126 D6 -2.86688 -0.00461 -0.13518 -0.06184 -0.19360 -3.06048 D7 -2.86698 -0.00479 -0.13699 -0.06359 -0.19584 -3.06281 D8 0.31647 -0.00447 -0.10969 -0.09076 -0.19784 0.11863 D9 0.25057 -0.00447 -0.13375 -0.05811 -0.19522 0.05536 D10 -2.93714 -0.00295 -0.08832 -0.03361 -0.12612 -3.06326 D11 -3.08464 0.00042 0.03656 -0.02757 0.01374 -3.07090 D12 0.01083 0.00194 0.08200 -0.00307 0.08284 0.09367 D13 -0.24841 0.00424 0.12880 0.06126 0.19232 -0.05609 D14 2.93272 0.00215 0.07002 0.03344 0.10479 3.03751 D15 2.94370 0.00257 0.08338 0.03328 0.11610 3.05980 D16 -0.15836 0.00048 0.02460 0.00546 0.02857 -0.12979 D17 1.09192 0.00035 -0.05000 -0.01616 -0.06285 1.02907 D18 -2.96485 -0.00384 -0.09276 -0.05656 -0.14687 -3.11172 D19 -0.80557 -0.00298 -0.02831 -0.06766 -0.09055 -0.89612 D20 -2.09875 0.00190 -0.00312 0.00995 0.01112 -2.08763 D21 0.12766 -0.00230 -0.04588 -0.03045 -0.07290 0.05476 D22 2.28695 -0.00144 0.01857 -0.04155 -0.01659 2.27036 D23 0.24809 -0.00450 -0.13687 -0.05541 -0.19643 0.05166 D24 -3.08350 0.00045 0.03604 -0.02764 0.01210 -3.07140 D25 -2.92949 -0.00257 -0.08004 -0.03116 -0.11706 -3.04655 D26 0.02211 0.00239 0.09287 -0.00339 0.09146 0.11357 D27 -1.97044 0.00165 0.06862 -0.00931 0.05929 -1.91115 D28 0.13266 -0.00008 -0.02636 0.01487 -0.01187 0.12080 D29 2.20178 0.00010 -0.00943 0.00407 -0.00440 2.19737 D30 1.20978 -0.00038 0.00878 -0.03615 -0.02562 1.18416 D31 -2.97031 -0.00211 -0.08620 -0.01197 -0.09678 -3.06708 D32 -0.90119 -0.00193 -0.06927 -0.02278 -0.08931 -0.99050 D33 -0.23964 0.00503 0.15183 0.04421 0.19589 -0.04375 D34 2.85927 0.00478 0.12398 0.07270 0.19863 3.05790 D35 3.09576 -0.00055 -0.03146 0.01333 -0.01624 3.07952 D36 -0.08852 -0.00080 -0.05930 0.04182 -0.01350 -0.10201 D37 2.97820 -0.00038 0.01218 -0.04261 -0.00055 2.97765 D38 -0.08271 0.00328 0.06278 0.03503 0.08945 0.00674 D39 -1.11303 -0.00245 -0.06238 -0.03298 -0.07161 -1.18464 D40 2.10925 0.00121 -0.01177 0.04466 0.01838 2.12764 D41 0.88431 -0.00526 -0.06946 -0.07464 -0.11886 0.76545 D42 -2.17660 -0.00160 -0.01886 0.00299 -0.02887 -2.20546 D43 -0.11218 0.00173 0.04741 -0.00202 0.05531 -0.05687 D44 2.04769 -0.00023 -0.04642 0.02104 -0.01915 2.02854 D45 -2.24199 -0.00038 -0.03389 0.02263 -0.00490 -2.24689 D46 0.09257 -0.00382 -0.06634 -0.02477 -0.09298 -0.00041 D47 -2.94002 0.00558 0.01061 0.09507 0.14397 -2.79605 Item Value Threshold Converged? Maximum Force 0.037695 0.000450 NO RMS Force 0.007746 0.000300 NO Maximum Displacement 0.317309 0.001800 NO RMS Displacement 0.065409 0.001200 NO Predicted change in Energy=-2.437057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.800772 -1.125552 0.020372 2 6 0 -4.407165 -1.089327 0.070757 3 6 0 -3.703046 0.136214 0.014293 4 6 0 -4.431788 1.331938 -0.026351 5 6 0 -5.839144 1.282016 -0.078898 6 6 0 -6.523167 0.068203 -0.029795 7 1 0 -1.972725 -0.585360 -0.928422 8 1 0 -6.320677 -2.076456 -0.015078 9 1 0 -3.865672 -2.029247 0.169545 10 6 0 -2.219765 0.013124 -0.026872 11 6 0 -3.843001 2.701353 0.039318 12 1 0 -6.413052 2.203727 -0.176993 13 1 0 -7.606233 0.050889 0.006840 14 1 0 -4.087641 3.171598 1.007105 15 8 0 0.107598 1.160902 0.135243 16 8 0 -2.413242 2.683145 -0.008106 17 16 0 -1.252319 1.563041 -0.052034 18 1 0 -1.869365 -0.649758 0.804366 19 1 0 -4.128356 3.379818 -0.784848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394988 0.000000 3 C 2.447967 1.414539 0.000000 4 C 2.813460 2.423336 1.400883 0.000000 5 C 2.409919 2.774207 2.425791 1.409221 0.000000 6 C 1.396218 2.414011 2.821285 2.443543 1.394145 7 H 3.980699 2.679336 2.098426 3.246037 4.376983 8 H 1.084332 2.154836 3.427647 3.896816 3.393418 9 H 2.140918 1.089231 2.177101 3.414151 3.862742 10 C 3.757981 2.451458 1.488949 2.575328 3.835713 11 C 4.298654 3.832560 2.569076 1.492072 2.452158 12 H 3.390861 3.863827 3.413991 2.169819 1.090203 13 H 2.154968 3.396794 3.904127 3.423345 2.155372 14 H 4.730112 4.374280 3.216698 2.137947 2.796012 15 O 6.336395 5.044876 3.947863 4.545481 5.951829 16 O 5.097288 4.267727 2.854988 2.429120 3.702024 17 S 5.284146 4.123492 2.836599 3.187960 4.595504 18 H 4.036953 2.678028 2.145776 3.344133 4.502339 19 H 4.872752 4.558842 3.367563 2.204813 2.797487 6 7 8 9 10 6 C 0.000000 7 H 4.684144 0.000000 8 H 2.154248 4.686390 0.000000 9 H 3.391359 2.621753 2.462390 0.000000 10 C 4.303755 1.109957 4.602604 2.630374 0.000000 11 C 3.757864 3.903452 5.382313 4.732446 3.140995 12 H 2.143421 5.297184 4.284241 4.952504 4.733385 13 H 1.083824 5.745951 2.485706 4.283134 5.386706 14 H 4.078971 4.725872 5.794254 5.272529 3.812352 15 O 6.722222 2.916943 7.199014 5.095597 2.600057 16 O 4.871332 3.424057 6.158076 4.934344 2.677088 17 S 5.478765 2.429540 6.239836 4.447835 1.827246 18 H 4.782172 1.737062 4.745644 2.508233 1.119441 19 H 4.155961 4.515528 5.930408 5.498895 3.943586 11 12 13 14 15 11 C 0.000000 12 H 2.626705 0.000000 13 H 4.603035 2.468236 0.000000 14 H 1.103444 2.783235 4.808310 0.000000 15 O 4.241394 6.610889 7.794345 4.733189 0.000000 16 O 1.430661 4.031977 5.822040 2.018130 2.948289 17 S 2.831207 5.201851 6.531638 3.427577 1.430442 18 H 3.963645 5.454405 5.834262 4.423190 2.763077 19 H 1.104985 2.640551 4.878951 1.804469 4.869647 16 17 18 19 16 O 0.000000 17 S 1.613786 0.000000 18 H 3.473350 2.451661 0.000000 19 H 2.007560 3.479839 4.885296 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 2.965479 -1.131975 -0.015880 2 6 0 1.633916 -1.546387 -0.050410 3 6 0 0.573563 -0.611250 -0.004675 4 6 0 0.879474 0.755757 0.008837 5 6 0 2.228473 1.161659 0.045578 6 6 0 3.266072 0.231305 0.007257 7 1 0 -0.827108 -1.832989 0.969424 8 1 0 3.763680 -1.864580 0.028191 9 1 0 1.422720 -2.612110 -0.128226 10 6 0 -0.791134 -1.203624 0.055854 11 6 0 -0.118674 1.861914 -0.071128 12 1 0 2.476212 2.220544 0.122602 13 1 0 4.296969 0.562235 -0.041853 14 1 0 -0.044157 2.367869 -1.048904 15 8 0 -3.364888 -0.867714 -0.096631 16 8 0 -1.466369 1.386156 -0.006597 17 16 0 -2.205301 -0.046557 0.068363 18 1 0 -0.914958 -1.959177 -0.760819 19 1 0 -0.061496 2.611191 0.739000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3704318 0.6625350 0.5217438 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 337.6965315310 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001771 0.000218 0.002891 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.413213548955E-01 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 0.9988 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 0.005455241 -0.000831985 -0.000807489 2 6 -0.004603493 0.000178530 -0.000751985 3 6 0.000878160 -0.003314071 0.003249760 4 6 -0.008768383 -0.001895261 -0.003335951 5 6 -0.002905295 -0.002257591 -0.000120440 6 6 0.001208855 0.004326381 0.000897546 7 1 0.004994276 0.002111982 -0.001794534 8 1 -0.000943259 -0.002230145 0.002826883 9 1 0.001228231 0.000715130 -0.001961877 10 6 -0.008503746 -0.013073971 0.004593025 11 6 0.013391509 -0.003248640 0.004503356 12 1 0.000853061 0.000637810 0.002039112 13 1 -0.002362621 0.000181352 -0.002832166 14 1 -0.002250503 0.003222100 0.002470360 15 8 -0.003183409 -0.006859250 0.006257476 16 8 0.006742350 -0.003966499 -0.001071807 17 16 0.000509444 0.022802528 -0.010763428 18 1 0.000431953 0.005730757 -0.002131502 19 1 -0.002172373 -0.002229159 -0.001266340 ------------------------------------------------------------------- Cartesian Forces: Max 0.022802528 RMS 0.005318439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010919403 RMS 0.002812303 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= -2.53D-02 DEPred=-2.44D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-01 DXNew= 1.4270D+00 2.6776D+00 Trust test= 1.04D+00 RLast= 8.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01424 0.01457 0.01636 0.01741 0.01753 Eigenvalues --- 0.02010 0.02035 0.02224 0.02268 0.02345 Eigenvalues --- 0.04109 0.05125 0.05663 0.06560 0.07723 Eigenvalues --- 0.08375 0.11295 0.12286 0.12484 0.13106 Eigenvalues --- 0.14803 0.15991 0.16000 0.16017 0.16261 Eigenvalues --- 0.21993 0.22469 0.23511 0.24191 0.24556 Eigenvalues --- 0.25010 0.33600 0.33650 0.33679 0.33685 Eigenvalues --- 0.33708 0.34876 0.36960 0.37232 0.37234 Eigenvalues --- 0.37898 0.39108 0.40408 0.42121 0.42691 Eigenvalues --- 0.48070 0.48795 0.50560 0.56635 1.04791 Eigenvalues --- 1.13344 RFO step: Lambda=-4.54123150D-03 EMin= 1.42413357D-02 Quartic linear search produced a step of 0.14489. Iteration 1 RMS(Cart)= 0.03114211 RMS(Int)= 0.00257068 Iteration 2 RMS(Cart)= 0.00125615 RMS(Int)= 0.00214489 Iteration 3 RMS(Cart)= 0.00001949 RMS(Int)= 0.00214485 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00214485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63614 -0.00207 0.00064 -0.00068 -0.00007 2.63607 R2 2.63847 0.00452 -0.00385 0.01236 0.00847 2.64694 R3 2.04909 0.00232 -0.00104 0.00733 0.00629 2.05538 R4 2.67309 -0.00075 0.00273 -0.00694 -0.00421 2.66888 R5 2.05835 -0.00018 0.00005 -0.00041 -0.00036 2.05799 R6 2.64729 0.00023 0.00075 -0.00438 -0.00340 2.64389 R7 2.81371 0.00081 -0.01245 0.00470 -0.00780 2.80590 R8 2.66304 0.00071 0.00098 -0.00063 0.00037 2.66341 R9 2.81961 0.00609 -0.00795 0.01584 0.00795 2.82755 R10 2.63455 -0.00136 0.00048 0.00086 0.00134 2.63589 R11 2.06019 -0.00009 0.00002 0.00005 0.00007 2.06025 R12 2.04813 0.00226 -0.00114 0.00718 0.00604 2.05417 R13 2.09751 0.00143 -0.00704 0.00583 -0.00121 2.09630 R14 3.45299 0.00811 0.02469 0.01706 0.04153 3.49453 R15 2.11544 -0.00484 -0.01071 -0.01078 -0.02149 2.09394 R16 2.08521 0.00404 0.00017 0.01152 0.01169 2.09689 R17 2.70356 0.00012 -0.01120 0.00156 -0.00953 2.69403 R18 2.08812 0.00014 -0.00558 0.00230 -0.00328 2.08484 R19 2.70314 -0.00028 -0.00458 0.00054 -0.00403 2.69911 R20 3.04961 -0.01092 0.00936 -0.00584 0.00350 3.05311 A1 2.08976 0.00002 0.00186 -0.00110 -0.00010 2.08966 A2 2.09780 -0.00038 -0.00311 -0.00049 -0.00321 2.09459 A3 2.09501 0.00037 0.00127 0.00204 0.00369 2.09870 A4 2.11570 0.00025 0.00177 0.00247 0.00251 2.11821 A5 2.06861 0.00134 -0.00423 0.00986 0.00510 2.07372 A6 2.09877 -0.00159 0.00483 -0.01210 -0.00784 2.09093 A7 2.07341 0.00000 -0.00086 -0.00010 -0.00160 2.07181 A8 2.01015 0.00351 -0.00203 0.00944 0.00794 2.01810 A9 2.19936 -0.00352 0.00299 -0.00932 -0.00662 2.19274 A10 2.08330 0.00080 0.00173 0.00471 0.00560 2.08890 A11 2.18564 -0.00384 0.00014 -0.01495 -0.01460 2.17104 A12 2.01334 0.00304 -0.00191 0.01052 0.00880 2.02214 A13 2.11709 -0.00068 0.00134 -0.00170 -0.00203 2.11506 A14 2.09339 -0.00075 0.00453 -0.00714 -0.00319 2.09020 A15 2.07256 0.00144 -0.00359 0.00916 0.00500 2.07756 A16 2.08496 -0.00035 0.00135 -0.00293 -0.00240 2.08257 A17 2.09689 0.00053 0.00148 0.00280 0.00464 2.10153 A18 2.10064 -0.00017 -0.00281 0.00062 -0.00183 2.09881 A19 1.86372 0.00366 -0.00341 0.03146 0.02613 1.88985 A20 2.04620 0.00267 0.00108 0.01663 0.01678 2.06298 A21 1.91797 0.00079 0.01387 0.00540 0.02163 1.93960 A22 1.90534 -0.00527 -0.00749 -0.03938 -0.04592 1.85941 A23 1.78664 0.00139 -0.00056 0.01413 0.01221 1.79885 A24 1.92493 -0.00328 -0.00323 -0.02724 -0.03186 1.89307 A25 1.92010 -0.00031 -0.00648 0.00803 0.00021 1.92031 A26 1.96191 0.00763 0.00096 0.03045 0.03130 1.99322 A27 2.01396 -0.00548 0.00916 -0.04066 -0.03066 1.98330 A28 1.82974 -0.00116 -0.00517 0.01251 0.00648 1.83622 A29 1.91266 0.00061 0.00559 -0.00780 -0.00241 1.91026 A30 1.81437 -0.00093 -0.00467 0.00168 -0.00238 1.81199 A31 2.38716 -0.00438 0.00790 -0.02014 -0.01281 2.37435 A32 1.83702 -0.00885 -0.02490 -0.04324 -0.06497 1.77205 A33 1.77980 0.00140 -0.01220 -0.00206 -0.01350 1.76630 A34 2.63721 0.00648 0.03348 0.02669 0.05111 2.68833 D1 -0.04790 0.00066 0.02800 0.02170 0.05000 0.00210 D2 3.07861 0.00085 -0.00276 0.03934 0.03726 3.11587 D3 3.05611 0.00113 0.02873 0.03560 0.06443 3.12053 D4 -0.10057 0.00132 -0.00203 0.05323 0.05168 -0.04888 D5 0.04126 -0.00067 -0.02776 -0.02483 -0.05225 -0.01099 D6 -3.06048 -0.00112 -0.02805 -0.03906 -0.06710 -3.12758 D7 -3.06281 -0.00112 -0.02837 -0.03864 -0.06656 -3.12937 D8 0.11863 -0.00157 -0.02866 -0.05288 -0.08140 0.03723 D9 0.05536 -0.00055 -0.02828 -0.01331 -0.04202 0.01334 D10 -3.06326 -0.00036 -0.01827 -0.01397 -0.03189 -3.09515 D11 -3.07090 -0.00077 0.00199 -0.03143 -0.02926 -3.10016 D12 0.09367 -0.00057 0.01200 -0.03209 -0.01913 0.07454 D13 -0.05609 0.00046 0.02786 0.00808 0.03644 -0.01966 D14 3.03751 0.00056 0.01518 0.01567 0.03161 3.06912 D15 3.05980 0.00035 0.01682 0.00911 0.02541 3.08521 D16 -0.12979 0.00045 0.00414 0.01670 0.02059 -0.10920 D17 1.02907 0.00163 -0.00911 -0.00556 -0.01354 1.01553 D18 -3.11172 -0.00052 -0.02128 -0.02068 -0.04150 3.12996 D19 -0.89612 -0.00216 -0.01312 -0.04001 -0.05212 -0.94823 D20 -2.08763 0.00178 0.00161 -0.00644 -0.00270 -2.09033 D21 0.05476 -0.00037 -0.01056 -0.02156 -0.03066 0.02410 D22 2.27036 -0.00201 -0.00240 -0.04089 -0.04128 2.22909 D23 0.05166 -0.00050 -0.02846 -0.01177 -0.04058 0.01108 D24 -3.07140 -0.00077 0.00175 -0.03190 -0.02991 -3.10132 D25 -3.04655 -0.00041 -0.01696 -0.01796 -0.03553 -3.08208 D26 0.11357 -0.00067 0.01325 -0.03809 -0.02486 0.08871 D27 -1.91115 -0.00228 0.00859 -0.03847 -0.03009 -1.94124 D28 0.12080 0.00075 -0.00172 0.00086 -0.00203 0.11877 D29 2.19737 0.00137 -0.00064 -0.00329 -0.00423 2.19314 D30 1.18416 -0.00223 -0.00371 -0.03125 -0.03480 1.14936 D31 -3.06708 0.00080 -0.01402 0.00807 -0.00673 -3.07381 D32 -0.99050 0.00142 -0.01294 0.00392 -0.00894 -0.99944 D33 -0.04375 0.00063 0.02838 0.02022 0.04825 0.00449 D34 3.05790 0.00110 0.02878 0.03454 0.06322 3.12111 D35 3.07952 0.00088 -0.00235 0.03995 0.03758 3.11710 D36 -0.10201 0.00134 -0.00196 0.05427 0.05255 -0.04946 D37 2.97765 -0.00124 -0.00008 -0.03452 -0.02544 2.95221 D38 0.00674 0.00028 0.01296 0.01327 0.02449 0.03123 D39 -1.18464 0.00129 -0.01038 -0.01259 -0.01639 -1.20103 D40 2.12764 0.00281 0.00266 0.03519 0.03355 2.16118 D41 0.76545 -0.00160 -0.01722 -0.03116 -0.04048 0.72497 D42 -2.20546 -0.00008 -0.00418 0.01663 0.00946 -2.19601 D43 -0.05687 -0.00092 0.00801 -0.00772 0.00222 -0.05465 D44 2.02854 0.00209 -0.00277 0.02615 0.02425 2.05279 D45 -2.24689 0.00193 -0.00071 0.02317 0.02318 -2.22371 D46 -0.00041 0.00031 -0.01347 0.00004 -0.01333 -0.01374 D47 -2.79605 0.00861 0.02086 0.12165 0.15239 -2.64366 Item Value Threshold Converged? Maximum Force 0.010919 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.126002 0.001800 NO RMS Displacement 0.031132 0.001200 NO Predicted change in Energy=-3.004799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.805068 -1.129423 0.022596 2 6 0 -4.410814 -1.091494 0.044962 3 6 0 -3.708214 0.133288 0.015280 4 6 0 -4.438384 1.326164 -0.021251 5 6 0 -5.846774 1.281788 -0.051702 6 6 0 -6.531659 0.066799 -0.032919 7 1 0 -1.942568 -0.565291 -0.913724 8 1 0 -6.323407 -2.085623 0.026433 9 1 0 -3.861226 -2.029243 0.112705 10 6 0 -2.227811 0.023811 -0.018082 11 6 0 -3.829494 2.691824 0.034151 12 1 0 -6.416107 2.209175 -0.118264 13 1 0 -7.618549 0.050665 -0.037689 14 1 0 -4.083945 3.182569 0.996284 15 8 0 0.082199 1.094225 0.165591 16 8 0 -2.405095 2.699482 -0.024349 17 16 0 -1.237283 1.584260 -0.077083 18 1 0 -1.854224 -0.597549 0.819867 19 1 0 -4.131110 3.344838 -0.802365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394949 0.000000 3 C 2.447712 1.412310 0.000000 4 C 2.810632 2.418722 1.399084 0.000000 5 C 2.412716 2.775570 2.428369 1.409417 0.000000 6 C 1.400701 2.417787 2.824639 2.442935 1.394854 7 H 4.014206 2.699668 2.113898 3.256257 4.404271 8 H 1.087662 2.155608 3.429712 3.898188 3.401873 9 H 2.143902 1.089040 2.170125 3.407317 3.864240 10 C 3.758773 2.452220 1.484820 2.565691 3.831518 11 C 4.301739 3.827734 2.561479 1.496277 2.462720 12 H 3.396976 3.865522 3.414649 2.168066 1.090238 13 H 2.164476 3.406013 3.911567 3.426458 2.157556 14 H 4.743797 4.390840 3.225160 2.146449 2.796213 15 O 6.294837 4.997909 3.913211 4.530384 5.935918 16 O 5.120794 4.289430 2.878374 2.453625 3.722332 17 S 5.314007 4.152813 2.866940 3.211974 4.619473 18 H 4.065427 2.716728 2.149130 3.329570 4.497998 19 H 4.847856 4.525179 3.340874 2.186230 2.786247 6 7 8 9 10 6 C 0.000000 7 H 4.715412 0.000000 8 H 2.163288 4.731496 0.000000 9 H 3.397913 2.622586 2.464337 0.000000 10 C 4.304088 1.109314 4.607125 2.626819 0.000000 11 C 3.767884 3.881721 5.389217 4.721827 3.112301 12 H 2.147187 5.323812 4.298235 4.954286 4.725218 13 H 1.087020 5.776123 2.499046 4.297222 5.390841 14 H 4.093725 4.720178 5.806001 5.290869 3.801569 15 O 6.696128 2.831712 7.152803 5.030850 2.552581 16 O 4.894856 3.415210 6.184899 4.949741 2.681546 17 S 5.507726 2.412045 6.272751 4.469731 1.849223 18 H 4.800729 1.736140 4.776766 2.564738 1.108067 19 H 4.135241 4.482324 5.914641 5.458107 3.907285 11 12 13 14 15 11 C 0.000000 12 H 2.635669 0.000000 13 H 4.619288 2.472150 0.000000 14 H 1.109629 2.762009 4.834392 0.000000 15 O 4.227404 6.599370 7.773794 4.733708 0.000000 16 O 1.425620 4.041960 5.847778 2.023265 2.966406 17 S 2.821104 5.216554 6.563080 3.436596 1.428307 18 H 3.916506 5.437699 5.863704 4.392274 2.653283 19 H 1.103249 2.641768 4.857832 1.806570 4.873826 16 17 18 19 16 O 0.000000 17 S 1.615638 0.000000 18 H 3.447691 2.438324 0.000000 19 H 2.000230 3.464088 4.833039 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 2.968977 -1.135687 -0.017077 2 6 0 1.636108 -1.547127 -0.024862 3 6 0 0.577991 -0.611872 -0.007402 4 6 0 0.887213 0.752581 0.001810 5 6 0 2.235580 1.162599 0.017629 6 6 0 3.273833 0.231146 0.011100 7 1 0 -0.865579 -1.821922 0.951999 8 1 0 3.766566 -1.875163 -0.011048 9 1 0 1.415948 -2.612666 -0.071388 10 6 0 -0.788917 -1.189477 0.043862 11 6 0 -0.127761 1.849689 -0.069105 12 1 0 2.477759 2.224633 0.062926 13 1 0 4.308497 0.564367 0.004287 14 1 0 -0.049060 2.377862 -1.041789 15 8 0 -3.321105 -0.919707 -0.131973 16 8 0 -1.479059 1.401443 0.004781 17 16 0 -2.227248 -0.028075 0.088326 18 1 0 -0.947783 -1.913492 -0.779775 19 1 0 -0.047221 2.580584 0.753369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576502 0.6617126 0.5207681 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 337.6320348828 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 0.000141 -0.000653 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.452315327740E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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 0.002984202 0.001113725 -0.001685525 2 6 -0.005259565 -0.001622373 0.002056851 3 6 0.001212966 -0.002677426 -0.000234876 4 6 -0.005075974 0.001052510 0.000633807 5 6 -0.002182923 -0.002774841 -0.002561104 6 6 0.002571963 0.002004613 0.001737606 7 1 0.002417248 0.000475666 -0.001423941 8 1 -0.000372988 -0.000190907 0.001015991 9 1 0.000732540 0.000142341 -0.001331461 10 6 -0.003761755 -0.003918954 -0.000323245 11 6 0.006331516 -0.002899936 0.006778386 12 1 0.000613210 0.000165437 0.001420740 13 1 -0.000221408 -0.000209733 -0.001018905 14 1 -0.000844381 0.001463097 0.000153515 15 8 0.002714712 -0.003666789 0.007797384 16 8 0.008804659 -0.004846815 -0.000812120 17 16 -0.008741329 0.014705969 -0.011471531 18 1 -0.000022218 0.001688717 0.001394121 19 1 -0.001900474 -0.000004302 -0.002125692 ------------------------------------------------------------------- Cartesian Forces: Max 0.014705969 RMS 0.003926446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010784226 RMS 0.001875080 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= -3.91D-03 DEPred=-3.00D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.4000D+00 9.8129D-01 Trust test= 1.30D+00 RLast= 3.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01350 0.01425 0.01551 0.01736 0.01753 Eigenvalues --- 0.01892 0.02021 0.02222 0.02270 0.02398 Eigenvalues --- 0.03699 0.04474 0.05494 0.06502 0.07661 Eigenvalues --- 0.08092 0.11982 0.12289 0.12558 0.12626 Eigenvalues --- 0.15591 0.15994 0.15997 0.16040 0.16746 Eigenvalues --- 0.21821 0.22005 0.22706 0.23936 0.24491 Eigenvalues --- 0.24831 0.33612 0.33647 0.33679 0.33685 Eigenvalues --- 0.33827 0.34967 0.36892 0.37217 0.37351 Eigenvalues --- 0.38006 0.39006 0.40771 0.41906 0.42839 Eigenvalues --- 0.48065 0.48739 0.50300 0.56245 1.05675 Eigenvalues --- 1.09861 RFO step: Lambda=-2.22269939D-03 EMin= 1.35027989D-02 Quartic linear search produced a step of 0.72469. Iteration 1 RMS(Cart)= 0.03617749 RMS(Int)= 0.00424781 Iteration 2 RMS(Cart)= 0.00349746 RMS(Int)= 0.00154972 Iteration 3 RMS(Cart)= 0.00003991 RMS(Int)= 0.00154919 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00154919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63607 -0.00292 -0.00005 -0.00686 -0.00690 2.62917 R2 2.64694 -0.00015 0.00614 -0.00473 0.00144 2.64838 R3 2.05538 0.00035 0.00456 -0.00070 0.00386 2.05924 R4 2.66888 0.00129 -0.00305 0.00679 0.00373 2.67261 R5 2.05799 0.00016 -0.00026 0.00140 0.00113 2.05912 R6 2.64389 0.00124 -0.00246 0.00411 0.00121 2.64510 R7 2.80590 0.00040 -0.00565 0.00080 -0.00503 2.80087 R8 2.66341 -0.00045 0.00027 -0.00270 -0.00245 2.66097 R9 2.82755 0.00296 0.00576 0.00462 0.01004 2.83759 R10 2.63589 -0.00256 0.00097 -0.00654 -0.00556 2.63034 R11 2.06025 -0.00027 0.00005 -0.00080 -0.00075 2.05950 R12 2.05417 0.00023 0.00438 -0.00122 0.00316 2.05733 R13 2.09630 0.00152 -0.00088 0.00501 0.00413 2.10043 R14 3.49453 0.00403 0.03010 -0.00235 0.02797 3.52249 R15 2.09394 0.00010 -0.01558 0.00576 -0.00981 2.08413 R16 2.09689 0.00097 0.00847 -0.00080 0.00767 2.10457 R17 2.69403 0.00107 -0.00690 0.00203 -0.00469 2.68934 R18 2.08484 0.00213 -0.00238 0.00946 0.00709 2.09193 R19 2.69911 0.00509 -0.00292 0.00869 0.00576 2.70487 R20 3.05311 -0.01078 0.00254 -0.01477 -0.01182 3.04129 A1 2.08966 0.00051 -0.00007 0.00163 0.00118 2.09084 A2 2.09459 -0.00004 -0.00233 0.00316 0.00086 2.09545 A3 2.09870 -0.00046 0.00267 -0.00450 -0.00180 2.09690 A4 2.11821 -0.00067 0.00182 -0.00412 -0.00265 2.11555 A5 2.07372 0.00107 0.00370 0.00702 0.01082 2.08454 A6 2.09093 -0.00038 -0.00568 -0.00233 -0.00792 2.08301 A7 2.07181 -0.00015 -0.00116 0.00066 -0.00064 2.07117 A8 2.01810 0.00311 0.00576 0.01060 0.01675 2.03485 A9 2.19274 -0.00296 -0.00480 -0.01041 -0.01568 2.17706 A10 2.08890 -0.00032 0.00406 -0.00178 0.00222 2.09111 A11 2.17104 -0.00149 -0.01058 -0.00202 -0.01304 2.15799 A12 2.02214 0.00181 0.00638 0.00457 0.01136 2.03350 A13 2.11506 -0.00036 -0.00147 -0.00155 -0.00338 2.11168 A14 2.09020 -0.00045 -0.00231 -0.00331 -0.00552 2.08468 A15 2.07756 0.00083 0.00362 0.00548 0.00920 2.08676 A16 2.08257 0.00098 -0.00174 0.00502 0.00292 2.08548 A17 2.10153 -0.00067 0.00337 -0.00583 -0.00244 2.09910 A18 2.09881 -0.00030 -0.00132 0.00109 -0.00021 2.09860 A19 1.88985 0.00232 0.01893 0.01612 0.03395 1.92380 A20 2.06298 0.00094 0.01216 0.00678 0.01916 2.08214 A21 1.93960 -0.00080 0.01567 -0.01459 0.00230 1.94190 A22 1.85941 -0.00241 -0.03328 -0.00906 -0.04222 1.81720 A23 1.79885 0.00083 0.00885 0.01015 0.01720 1.81605 A24 1.89307 -0.00089 -0.02309 -0.00806 -0.03207 1.86100 A25 1.92031 0.00022 0.00015 0.00882 0.00781 1.92812 A26 1.99322 0.00384 0.02269 0.01398 0.03654 2.02976 A27 1.98330 -0.00317 -0.02222 -0.02353 -0.04552 1.93778 A28 1.83622 -0.00068 0.00470 0.00356 0.00691 1.84313 A29 1.91026 0.00015 -0.00174 -0.00424 -0.00636 1.90389 A30 1.81199 -0.00026 -0.00172 0.00243 0.00185 1.81384 A31 2.37435 -0.00257 -0.00928 -0.01554 -0.02391 2.35044 A32 1.77205 -0.00217 -0.04708 -0.00257 -0.05180 1.72025 A33 1.76630 0.00222 -0.00978 0.00830 -0.00288 1.76342 A34 2.68833 -0.00143 0.03704 -0.03421 -0.00814 2.68019 D1 0.00210 -0.00023 0.03624 -0.01309 0.02329 0.02539 D2 3.11587 0.00042 0.02700 0.01022 0.03740 -3.12991 D3 3.12053 0.00018 0.04669 0.00104 0.04775 -3.11490 D4 -0.04888 0.00082 0.03745 0.02435 0.06187 0.01298 D5 -0.01099 0.00019 -0.03787 0.01143 -0.02644 -0.03743 D6 -3.12758 -0.00019 -0.04862 -0.00157 -0.05032 3.10529 D7 -3.12937 -0.00022 -0.04824 -0.00283 -0.05096 3.10286 D8 0.03723 -0.00060 -0.05899 -0.01583 -0.07483 -0.03760 D9 0.01334 0.00024 -0.03045 0.01489 -0.01573 -0.00239 D10 -3.09515 -0.00006 -0.02311 -0.01133 -0.03410 -3.12925 D11 -3.10016 -0.00043 -0.02121 -0.00879 -0.03013 -3.13029 D12 0.07454 -0.00074 -0.01386 -0.03501 -0.04850 0.02604 D13 -0.01966 -0.00024 0.02641 -0.01514 0.01139 -0.00826 D14 3.06912 0.00004 0.02291 0.00317 0.02643 3.09555 D15 3.08521 0.00023 0.01842 0.01442 0.03209 3.11730 D16 -0.10920 0.00051 0.01492 0.03272 0.04713 -0.06207 D17 1.01553 0.00055 -0.00982 -0.01166 -0.02095 0.99458 D18 3.12996 -0.00009 -0.03008 -0.00566 -0.03542 3.09454 D19 -0.94823 -0.00130 -0.03777 -0.02513 -0.06256 -1.01080 D20 -2.09033 0.00015 -0.00196 -0.04024 -0.04094 -2.13128 D21 0.02410 -0.00050 -0.02222 -0.03424 -0.05542 -0.03132 D22 2.22909 -0.00171 -0.02991 -0.05371 -0.08256 2.14653 D23 0.01108 0.00022 -0.02941 0.01415 -0.01524 -0.00415 D24 -3.10132 -0.00050 -0.02168 -0.01119 -0.03279 -3.13411 D25 -3.08208 0.00006 -0.02575 -0.00246 -0.02852 -3.11060 D26 0.08871 -0.00066 -0.01802 -0.02779 -0.04608 0.04262 D27 -1.94124 -0.00130 -0.02181 -0.02445 -0.04669 -1.98794 D28 0.11877 0.00049 -0.00147 -0.00459 -0.00681 0.11196 D29 2.19314 0.00062 -0.00307 -0.00866 -0.01253 2.18061 D30 1.14936 -0.00109 -0.02522 -0.00695 -0.03233 1.11703 D31 -3.07381 0.00070 -0.00488 0.01292 0.00755 -3.06626 D32 -0.99944 0.00083 -0.00648 0.00884 0.00184 -0.99761 D33 0.00449 -0.00020 0.03496 -0.01214 0.02261 0.02711 D34 3.12111 0.00017 0.04581 0.00074 0.04645 -3.11562 D35 3.11710 0.00049 0.02723 0.01287 0.03995 -3.12613 D36 -0.04946 0.00087 0.03808 0.02575 0.06379 0.01433 D37 2.95221 -0.00267 -0.01844 -0.04874 -0.06173 2.89048 D38 0.03123 0.00021 0.01775 0.01208 0.02890 0.06013 D39 -1.20103 -0.00092 -0.01188 -0.03014 -0.03863 -1.23966 D40 2.16118 0.00195 0.02431 0.03069 0.05200 2.21318 D41 0.72497 -0.00149 -0.02933 -0.02632 -0.05074 0.67423 D42 -2.19601 0.00138 0.00685 0.03450 0.03989 -2.15612 D43 -0.05465 -0.00091 0.00161 -0.01946 -0.01758 -0.07223 D44 2.05279 0.00113 0.01757 0.00210 0.01987 2.07266 D45 -2.22371 0.00092 0.01680 -0.00018 0.01633 -2.20738 D46 -0.01374 0.00053 -0.00966 0.01429 0.00542 -0.00831 D47 -2.64366 0.00633 0.11044 0.12744 0.24180 -2.40186 Item Value Threshold Converged? Maximum Force 0.010784 0.000450 NO RMS Force 0.001875 0.000300 NO Maximum Displacement 0.146395 0.001800 NO RMS Displacement 0.038027 0.001200 NO Predicted change in Energy=-2.063527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.811716 -1.132664 0.018055 2 6 0 -4.420751 -1.102553 0.014032 3 6 0 -3.714244 0.122529 -0.000741 4 6 0 -4.442683 1.317697 -0.014318 5 6 0 -5.850262 1.279568 -0.023136 6 6 0 -6.534387 0.067382 -0.023522 7 1 0 -1.896475 -0.558856 -0.896691 8 1 0 -6.336933 -2.086738 0.054663 9 1 0 -3.864785 -2.039442 0.035419 10 6 0 -2.234805 0.034927 -0.020117 11 6 0 -3.809276 2.678531 0.026897 12 1 0 -6.411391 2.213685 -0.040795 13 1 0 -7.622518 0.051898 -0.054811 14 1 0 -4.064798 3.198480 0.978034 15 8 0 0.045450 1.059272 0.242666 16 8 0 -2.389303 2.715927 -0.060293 17 16 0 -1.229464 1.601616 -0.116831 18 1 0 -1.856189 -0.529911 0.848179 19 1 0 -4.145006 3.298915 -0.826248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391296 0.000000 3 C 2.444433 1.414283 0.000000 4 C 2.807057 2.420515 1.399726 0.000000 5 C 2.412892 2.778378 2.429365 1.408123 0.000000 6 C 1.401461 2.416116 2.820775 2.436924 1.391914 7 H 4.061419 2.738064 2.138059 3.283780 4.446947 8 H 1.089702 2.154536 3.429640 3.896552 3.402193 9 H 2.147809 1.089640 2.167508 3.406878 3.867993 10 C 3.762847 2.464424 1.482157 2.553480 3.823699 11 C 4.305236 3.830230 2.557917 1.501590 2.474920 12 H 3.400166 3.868215 3.413084 2.163171 1.089841 13 H 2.165064 3.404234 3.909287 3.422753 2.156170 14 H 4.767819 4.422091 3.246900 2.159839 2.805788 15 O 6.257909 4.967164 3.882272 4.502906 5.905811 16 O 5.150797 4.325864 2.912856 2.484659 3.747366 17 S 5.337744 4.184969 2.894012 3.227367 4.632955 18 H 4.086393 2.756937 2.144461 3.293556 4.470573 19 H 4.809331 4.489434 3.310052 2.161728 2.762363 6 7 8 9 10 6 C 0.000000 7 H 4.760760 0.000000 8 H 2.164563 4.791364 0.000000 9 H 3.401317 2.633479 2.472675 0.000000 10 C 4.299707 1.111498 4.618929 2.638736 0.000000 11 C 3.774504 3.872015 5.394221 4.718307 3.077306 12 H 2.149894 5.366937 4.302127 4.957832 4.710763 13 H 1.088691 5.819738 2.497695 4.301442 5.387852 14 H 4.111662 4.725864 5.826555 5.325820 3.788568 15 O 6.659502 2.772642 7.118114 4.993488 2.513544 16 O 4.919133 3.415647 6.217925 4.979934 2.685749 17 S 5.523115 2.391803 6.302349 4.497266 1.864022 18 H 4.796057 1.745576 4.809412 2.640781 1.102874 19 H 4.098331 4.465786 5.880970 5.414706 3.866825 11 12 13 14 15 11 C 0.000000 12 H 2.644177 0.000000 13 H 4.631058 2.477973 0.000000 14 H 1.113688 2.741229 4.860568 0.000000 15 O 4.186582 6.565350 7.739576 4.691601 0.000000 16 O 1.423139 4.053372 5.872276 2.029351 2.960458 17 S 2.799256 5.218504 6.578496 3.433340 1.431357 18 H 3.844887 5.391425 5.865531 4.335402 2.551153 19 H 1.106999 2.632710 4.819888 1.808855 4.870165 16 17 18 19 16 O 0.000000 17 S 1.609382 0.000000 18 H 3.412477 2.422279 0.000000 19 H 2.002263 3.447388 4.764693 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 2.979144 -1.124896 -0.013474 2 6 0 1.653667 -1.547326 0.005725 3 6 0 0.588035 -0.617473 0.005894 4 6 0 0.889434 0.749317 -0.010811 5 6 0 2.233288 1.169822 -0.017212 6 6 0 3.273636 0.245229 -0.002211 7 1 0 -0.906147 -1.832348 0.934760 8 1 0 3.785275 -1.857686 -0.038421 9 1 0 1.431593 -2.614094 0.007908 10 6 0 -0.782872 -1.179593 0.043615 11 6 0 -0.151353 1.830075 -0.069946 12 1 0 2.461128 2.235565 -0.023130 13 1 0 4.308081 0.584051 0.017049 14 1 0 -0.082808 2.384580 -1.033339 15 8 0 -3.273320 -0.955702 -0.212205 16 8 0 -1.506240 1.406885 0.032595 17 16 0 -2.241602 -0.021828 0.122787 18 1 0 -0.961876 -1.854874 -0.809780 19 1 0 -0.031005 2.543664 0.767762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3515561 0.6611529 0.5208683 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 337.6500906369 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000161 0.000162 -0.002458 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481080754141E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296148 -0.000267999 -0.000706287 2 6 0.000070207 -0.000173308 0.001378745 3 6 0.000372637 -0.001594805 -0.001425593 4 6 0.002370290 0.001546535 0.002764730 5 6 -0.000898174 -0.000004752 -0.001948895 6 6 -0.000046045 0.000501298 0.000681657 7 1 -0.001000117 -0.000542467 0.000379368 8 1 0.000026484 0.000536345 -0.000692509 9 1 0.000038009 0.000165451 -0.000156333 10 6 -0.001035519 0.000183790 -0.003623625 11 6 -0.001907859 -0.001309755 0.006389719 12 1 -0.000137586 -0.000067035 0.000161083 13 1 0.000405464 -0.000184904 0.000685651 14 1 0.000426102 -0.000595510 -0.001346305 15 8 0.005016466 0.000360337 0.009861119 16 8 0.005446912 -0.003806131 -0.000074207 17 16 -0.009374712 0.005261797 -0.013827410 18 1 -0.000149750 -0.001412696 0.002808398 19 1 0.000081042 0.001403810 -0.001309303 ------------------------------------------------------------------- Cartesian Forces: Max 0.013827410 RMS 0.003192908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007459384 RMS 0.001667892 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= -2.88D-03 DEPred=-2.06D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 2.4000D+00 1.1544D+00 Trust test= 1.39D+00 RLast= 3.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00845 0.01423 0.01513 0.01722 0.01758 Eigenvalues --- 0.01817 0.02018 0.02209 0.02270 0.02482 Eigenvalues --- 0.02985 0.04422 0.05421 0.06383 0.07722 Eigenvalues --- 0.07997 0.11933 0.12493 0.12619 0.12756 Eigenvalues --- 0.15490 0.16000 0.16001 0.16042 0.17320 Eigenvalues --- 0.21997 0.22506 0.23823 0.24487 0.24822 Eigenvalues --- 0.26061 0.33646 0.33678 0.33685 0.33788 Eigenvalues --- 0.33824 0.35025 0.37040 0.37237 0.37517 Eigenvalues --- 0.38178 0.38966 0.40755 0.42603 0.43650 Eigenvalues --- 0.48089 0.48736 0.51243 0.55786 1.04855 Eigenvalues --- 1.07874 RFO step: Lambda=-2.80041014D-03 EMin= 8.44834664D-03 Quartic linear search produced a step of 0.62693. Iteration 1 RMS(Cart)= 0.04411927 RMS(Int)= 0.01480107 Iteration 2 RMS(Cart)= 0.01420467 RMS(Int)= 0.00277726 Iteration 3 RMS(Cart)= 0.00049338 RMS(Int)= 0.00272667 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00272667 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00272667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62917 -0.00032 -0.00433 -0.00240 -0.00662 2.62255 R2 2.64838 0.00001 0.00090 0.00525 0.00626 2.65464 R3 2.05924 -0.00051 0.00242 0.00116 0.00358 2.06281 R4 2.67261 -0.00046 0.00234 -0.00344 -0.00110 2.67151 R5 2.05912 -0.00013 0.00071 -0.00059 0.00012 2.05924 R6 2.64510 0.00072 0.00076 0.00191 0.00048 2.64558 R7 2.80087 -0.00125 -0.00316 -0.00285 -0.00647 2.79440 R8 2.66097 0.00067 -0.00153 0.00373 0.00209 2.66305 R9 2.83759 -0.00105 0.00629 0.00157 0.00605 2.84364 R10 2.63034 -0.00043 -0.00348 -0.00200 -0.00548 2.62486 R11 2.05950 0.00001 -0.00047 0.00012 -0.00035 2.05915 R12 2.05733 -0.00042 0.00198 0.00145 0.00343 2.06076 R13 2.10043 -0.00031 0.00259 0.00071 0.00330 2.10373 R14 3.52249 0.00216 0.01753 0.00233 0.02163 3.54412 R15 2.08413 0.00288 -0.00615 0.00591 -0.00025 2.08388 R16 2.10457 -0.00153 0.00481 -0.00146 0.00335 2.10791 R17 2.68934 0.00036 -0.00294 0.00035 -0.00245 2.68689 R18 2.09193 0.00177 0.00444 0.00766 0.01211 2.10403 R19 2.70487 0.00681 0.00361 0.01017 0.01378 2.71865 R20 3.04129 -0.00626 -0.00741 -0.01467 -0.02032 3.02097 A1 2.09084 0.00028 0.00074 0.00128 0.00189 2.09272 A2 2.09545 0.00012 0.00054 0.00112 0.00154 2.09699 A3 2.09690 -0.00039 -0.00113 -0.00241 -0.00366 2.09324 A4 2.11555 -0.00036 -0.00166 -0.00154 -0.00340 2.11216 A5 2.08454 0.00030 0.00679 0.00665 0.01342 2.09796 A6 2.08301 0.00006 -0.00496 -0.00498 -0.00996 2.07305 A7 2.07117 0.00047 -0.00040 0.00231 0.00192 2.07310 A8 2.03485 0.00026 0.01050 0.00544 0.01648 2.05132 A9 2.17706 -0.00073 -0.00983 -0.00749 -0.01842 2.15864 A10 2.09111 -0.00042 0.00139 0.00006 0.00218 2.09329 A11 2.15799 0.00088 -0.00818 -0.00179 -0.01236 2.14563 A12 2.03350 -0.00046 0.00712 0.00212 0.01066 2.04416 A13 2.11168 -0.00027 -0.00212 -0.00272 -0.00527 2.10640 A14 2.08468 0.00029 -0.00346 -0.00066 -0.00404 2.08065 A15 2.08676 -0.00002 0.00577 0.00348 0.00933 2.09610 A16 2.08548 0.00031 0.00183 0.00087 0.00247 2.08796 A17 2.09910 -0.00036 -0.00153 -0.00185 -0.00343 2.09567 A18 2.09860 0.00005 -0.00013 0.00098 0.00081 2.09941 A19 1.92380 0.00080 0.02129 0.01323 0.03425 1.95805 A20 2.08214 -0.00132 0.01201 0.00318 0.01859 2.10074 A21 1.94190 -0.00175 0.00144 -0.01472 -0.01464 1.92727 A22 1.81720 0.00066 -0.02647 -0.00441 -0.03254 1.78466 A23 1.81605 0.00016 0.01079 0.00710 0.01727 1.83332 A24 1.86100 0.00179 -0.02010 -0.00312 -0.02438 1.83663 A25 1.92812 0.00050 0.00489 0.00916 0.01404 1.94216 A26 2.02976 -0.00047 0.02291 0.00952 0.03151 2.06126 A27 1.93778 0.00048 -0.02854 -0.01413 -0.04334 1.89445 A28 1.84313 0.00034 0.00433 0.00578 0.00882 1.85195 A29 1.90389 -0.00020 -0.00399 -0.00277 -0.00696 1.89693 A30 1.81384 -0.00073 0.00116 -0.00822 -0.00597 1.80787 A31 2.35044 0.00019 -0.01499 -0.01079 -0.02030 2.33014 A32 1.72025 0.00328 -0.03248 -0.00345 -0.05597 1.66428 A33 1.76342 0.00135 -0.00181 0.00515 -0.00460 1.75882 A34 2.68019 -0.00746 -0.00510 -0.07075 -0.08582 2.59437 D1 0.02539 -0.00057 0.01460 -0.00954 0.00495 0.03033 D2 -3.12991 -0.00014 0.02345 0.00155 0.02503 -3.10488 D3 -3.11490 -0.00046 0.02994 -0.00329 0.02660 -3.08831 D4 0.01298 -0.00002 0.03879 0.00780 0.04668 0.05966 D5 -0.03743 0.00048 -0.01658 0.00965 -0.00693 -0.04437 D6 3.10529 0.00048 -0.03155 0.00510 -0.02644 3.07885 D7 3.10286 0.00036 -0.03195 0.00340 -0.02853 3.07432 D8 -0.03760 0.00036 -0.04692 -0.00116 -0.04804 -0.08564 D9 -0.00239 0.00054 -0.00986 0.00609 -0.00364 -0.00603 D10 -3.12925 -0.00009 -0.02138 -0.01296 -0.03478 3.11916 D11 -3.13029 0.00010 -0.01889 -0.00509 -0.02362 3.12927 D12 0.02604 -0.00053 -0.03041 -0.02413 -0.05476 -0.02872 D13 -0.00826 -0.00043 0.00714 -0.00289 0.00414 -0.00413 D14 3.09555 -0.00037 0.01657 0.00971 0.02631 3.12187 D15 3.11730 0.00027 0.02012 0.01796 0.03765 -3.12824 D16 -0.06207 0.00033 0.02955 0.03056 0.05983 -0.00224 D17 0.99458 -0.00103 -0.01313 -0.03603 -0.04993 0.94465 D18 3.09454 -0.00043 -0.02221 -0.02824 -0.05020 3.04435 D19 -1.01080 -0.00067 -0.03922 -0.04401 -0.08318 -1.09398 D20 -2.13128 -0.00171 -0.02567 -0.05647 -0.08294 -2.21422 D21 -0.03132 -0.00111 -0.03474 -0.04868 -0.08321 -0.11452 D22 2.14653 -0.00135 -0.05176 -0.06445 -0.11619 2.03034 D23 -0.00415 0.00036 -0.00955 0.00327 -0.00617 -0.01032 D24 -3.13411 -0.00006 -0.02056 -0.00698 -0.02727 3.12181 D25 -3.11060 0.00028 -0.01788 -0.00836 -0.02660 -3.13720 D26 0.04262 -0.00015 -0.02889 -0.01862 -0.04770 -0.00508 D27 -1.98794 0.00014 -0.02927 -0.01160 -0.04174 -2.02967 D28 0.11196 0.00066 -0.00427 0.01019 0.00617 0.11812 D29 2.18061 -0.00027 -0.00785 -0.00485 -0.01375 2.16686 D30 1.11703 0.00020 -0.02027 0.00057 -0.02029 1.09673 D31 -3.06626 0.00071 0.00473 0.02236 0.02761 -3.03866 D32 -0.99761 -0.00021 0.00115 0.00733 0.00769 -0.98992 D33 0.02711 -0.00039 0.01418 -0.00668 0.00742 0.03453 D34 -3.11562 -0.00039 0.02912 -0.00213 0.02697 -3.08865 D35 -3.12613 0.00004 0.02505 0.00356 0.02862 -3.09752 D36 0.01433 0.00004 0.03999 0.00811 0.04817 0.06249 D37 2.89048 -0.00516 -0.03870 -0.07695 -0.11598 2.77450 D38 0.06013 0.00091 0.01812 0.02719 0.04416 0.10429 D39 -1.23966 -0.00443 -0.02422 -0.06094 -0.08547 -1.32513 D40 2.21318 0.00164 0.03260 0.04319 0.07466 2.28784 D41 0.67423 -0.00332 -0.03181 -0.05604 -0.08762 0.58661 D42 -2.15612 0.00275 0.02501 0.04810 0.07251 -2.08361 D43 -0.07223 -0.00072 -0.01102 -0.03123 -0.04502 -0.11725 D44 2.07266 -0.00011 0.01246 -0.00874 0.00258 2.07525 D45 -2.20738 -0.00050 0.01024 -0.01297 -0.00418 -2.21156 D46 -0.00831 -0.00002 0.00340 0.01185 0.01819 0.00987 D47 -2.40186 0.00312 0.15159 0.18068 0.32322 -2.07865 Item Value Threshold Converged? Maximum Force 0.007459 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.245657 0.001800 NO RMS Displacement 0.050260 0.001200 NO Predicted change in Energy=-2.223658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.814804 -1.135928 0.005031 2 6 0 -4.427518 -1.112986 -0.024762 3 6 0 -3.719055 0.110380 -0.027275 4 6 0 -4.442940 1.308506 -0.006446 5 6 0 -5.851741 1.278777 0.011436 6 6 0 -6.535539 0.069830 -0.003670 7 1 0 -1.850450 -0.578021 -0.866176 8 1 0 -6.346400 -2.087925 0.056848 9 1 0 -3.864284 -2.045421 -0.052740 10 6 0 -2.241782 0.044755 -0.030519 11 6 0 -3.784969 2.661609 0.017751 12 1 0 -6.403080 2.218007 0.046376 13 1 0 -7.625352 0.054793 -0.039521 14 1 0 -4.022460 3.210419 0.959376 15 8 0 -0.024599 1.050913 0.372662 16 8 0 -2.371942 2.721938 -0.128369 17 16 0 -1.223583 1.611554 -0.191104 18 1 0 -1.876341 -0.445449 0.887192 19 1 0 -4.162694 3.254515 -0.845649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387795 0.000000 3 C 2.438543 1.413701 0.000000 4 C 2.803106 2.421610 1.399982 0.000000 5 C 2.414996 2.783927 2.432077 1.409228 0.000000 6 C 1.404773 2.417281 2.816875 2.431727 1.389015 7 H 4.097117 2.763231 2.160864 3.319506 4.497580 8 H 1.091594 2.153898 3.426742 3.893958 3.403151 9 H 2.152915 1.089703 2.160837 3.403794 3.873551 10 C 3.763212 2.473426 1.478733 2.538255 3.815281 11 C 4.306005 3.829131 2.552478 1.504792 2.486726 12 H 3.405387 3.873424 3.413431 2.161512 1.089656 13 H 2.167460 3.404418 3.906711 3.420619 2.155558 14 H 4.797291 4.452463 3.267380 2.174140 2.824198 15 O 6.200315 4.922002 3.833218 4.442051 5.842772 16 O 5.172449 4.352329 2.940267 2.510316 3.769782 17 S 5.354105 4.209036 2.916804 3.238857 4.644524 18 H 4.094687 2.790300 2.130914 3.234560 4.420827 19 H 4.767506 4.451859 3.279045 2.137697 2.736971 6 7 8 9 10 6 C 0.000000 7 H 4.807669 0.000000 8 H 2.166874 4.831703 0.000000 9 H 3.407682 2.621158 2.484898 0.000000 10 C 4.293914 1.113244 4.626429 2.646099 0.000000 11 C 3.779340 3.875422 5.396344 4.708226 3.038368 12 H 2.152839 5.420052 4.306318 4.963077 4.695246 13 H 1.090506 5.867989 2.497248 4.307750 5.383586 14 H 4.135978 4.733132 5.855570 5.354741 3.764589 15 O 6.595187 2.742604 7.065212 4.950902 2.467957 16 O 4.938093 3.421409 6.242227 4.996050 2.682131 17 S 5.534340 2.375483 6.323835 4.512861 1.875467 18 H 4.771507 1.758563 4.834111 2.719430 1.102743 19 H 4.059746 4.476072 5.841638 5.367222 3.828433 11 12 13 14 15 11 C 0.000000 12 H 2.655580 0.000000 13 H 4.641908 2.486126 0.000000 14 H 1.115459 2.736019 4.892504 0.000000 15 O 4.106177 6.492580 7.676822 4.581550 0.000000 16 O 1.421843 4.066270 5.892357 2.036176 2.924616 17 S 2.776137 5.220285 6.590078 3.422527 1.438650 18 H 3.748680 5.319055 5.844670 4.239860 2.435732 19 H 1.113406 2.624764 4.783101 1.811001 4.843963 16 17 18 19 16 O 0.000000 17 S 1.598630 0.000000 18 H 3.362934 2.412484 0.000000 19 H 2.001230 3.430179 4.681868 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 2.987575 -1.106623 -0.000191 2 6 0 1.670942 -1.542970 0.045138 3 6 0 0.597603 -0.623100 0.026882 4 6 0 0.884201 0.746021 -0.030721 5 6 0 2.223420 1.183393 -0.064231 6 6 0 3.268767 0.269430 -0.028419 7 1 0 -0.935348 -1.868486 0.903473 8 1 0 3.804065 -1.830272 -0.035601 9 1 0 1.448053 -2.608132 0.101730 10 6 0 -0.774724 -1.173453 0.048814 11 6 0 -0.184501 1.804280 -0.079336 12 1 0 2.432814 2.250849 -0.127805 13 1 0 4.302273 0.616582 -0.004864 14 1 0 -0.144906 2.375884 -1.036390 15 8 0 -3.201180 -0.968047 -0.352351 16 8 0 -1.537434 1.397737 0.081692 17 16 0 -2.253497 -0.027885 0.184031 18 1 0 -0.960228 -1.780789 -0.852726 19 1 0 -0.021556 2.511141 0.765336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3478966 0.6625975 0.5238677 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 337.9445818178 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000763 0.000338 -0.003617 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511585239981E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 0.9985 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 -0.003270655 -0.000025801 0.000669409 2 6 0.003224952 -0.000246002 -0.000555710 3 6 -0.000178710 0.001881846 -0.001701538 4 6 0.006551222 0.001388258 0.003603047 5 6 0.001827518 0.001987721 -0.000533927 6 6 -0.001257270 -0.002317125 -0.000587891 7 1 -0.003996022 -0.001409187 0.002037556 8 1 0.000380997 0.001246973 -0.001852155 9 1 -0.000777858 -0.000456043 0.000955081 10 6 0.001647083 0.001934105 -0.006636320 11 6 -0.009013785 0.001064192 0.004294342 12 1 -0.000653904 -0.000343233 -0.000932413 13 1 0.001221237 -0.000225451 0.001826845 14 1 0.001530005 -0.002517633 -0.001864539 15 8 0.007134541 0.006725971 0.011344151 16 8 0.000398571 0.001697543 0.000841158 17 16 -0.007251474 -0.009738206 -0.013974228 18 1 0.000406410 -0.003071252 0.002984741 19 1 0.002077140 0.002423324 0.000082391 ------------------------------------------------------------------- Cartesian Forces: Max 0.013974228 RMS 0.003973124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011975795 RMS 0.002586515 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= -3.05D-03 DEPred=-2.22D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 2.4000D+00 1.4597D+00 Trust test= 1.37D+00 RLast= 4.87D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.01420 0.01510 0.01705 0.01765 Eigenvalues --- 0.01798 0.02019 0.02202 0.02271 0.02472 Eigenvalues --- 0.02979 0.04463 0.05585 0.06280 0.07749 Eigenvalues --- 0.07860 0.11384 0.12592 0.12669 0.12985 Eigenvalues --- 0.15236 0.15998 0.16006 0.16034 0.17039 Eigenvalues --- 0.21995 0.22568 0.23802 0.24471 0.24804 Eigenvalues --- 0.28439 0.33651 0.33680 0.33685 0.33749 Eigenvalues --- 0.34136 0.35014 0.37046 0.37251 0.37479 Eigenvalues --- 0.37987 0.39096 0.40759 0.42547 0.44459 Eigenvalues --- 0.48095 0.48667 0.53415 0.55775 1.02965 Eigenvalues --- 1.10853 RFO step: Lambda=-3.86051397D-03 EMin= 5.57138828D-03 Quartic linear search produced a step of 0.30756. Iteration 1 RMS(Cart)= 0.05292713 RMS(Int)= 0.00801116 Iteration 2 RMS(Cart)= 0.00815609 RMS(Int)= 0.00274396 Iteration 3 RMS(Cart)= 0.00015436 RMS(Int)= 0.00273903 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00273903 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00273903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62255 0.00176 -0.00203 -0.00381 -0.00574 2.61681 R2 2.65464 -0.00200 0.00192 0.00236 0.00439 2.65903 R3 2.06281 -0.00136 0.00110 0.00052 0.00162 2.06443 R4 2.67151 0.00063 -0.00034 0.00310 0.00276 2.67427 R5 2.05924 -0.00004 0.00004 -0.00008 -0.00005 2.05919 R6 2.64558 0.00041 0.00015 0.00313 0.00147 2.64705 R7 2.79440 -0.00108 -0.00199 0.00268 0.00029 2.79469 R8 2.66305 -0.00004 0.00064 0.00133 0.00187 2.66492 R9 2.84364 -0.00377 0.00186 0.00243 0.00276 2.84641 R10 2.62486 0.00134 -0.00168 -0.00365 -0.00533 2.61953 R11 2.05915 0.00001 -0.00011 -0.00058 -0.00069 2.05846 R12 2.06076 -0.00128 0.00106 0.00056 0.00162 2.06238 R13 2.10373 -0.00215 0.00101 0.00065 0.00166 2.10539 R14 3.54412 0.00125 0.00665 -0.00563 0.00264 3.54676 R15 2.08388 0.00398 -0.00008 0.01004 0.00996 2.09385 R16 2.10791 -0.00314 0.00103 -0.00280 -0.00177 2.10615 R17 2.68689 -0.00042 -0.00075 0.00321 0.00237 2.68926 R18 2.10403 0.00052 0.00372 0.00932 0.01304 2.11707 R19 2.71865 0.00777 0.00424 0.01603 0.02027 2.73892 R20 3.02097 0.00223 -0.00625 -0.01800 -0.02277 2.99820 A1 2.09272 -0.00006 0.00058 0.00123 0.00175 2.09447 A2 2.09699 0.00030 0.00047 0.00211 0.00256 2.09955 A3 2.09324 -0.00024 -0.00112 -0.00341 -0.00456 2.08868 A4 2.11216 -0.00017 -0.00105 -0.00235 -0.00357 2.10859 A5 2.09796 -0.00085 0.00413 0.00523 0.00939 2.10735 A6 2.07305 0.00102 -0.00306 -0.00292 -0.00595 2.06710 A7 2.07310 0.00021 0.00059 0.00128 0.00188 2.07498 A8 2.05132 -0.00163 0.00507 0.00885 0.01444 2.06577 A9 2.15864 0.00140 -0.00566 -0.01050 -0.01739 2.14125 A10 2.09329 -0.00062 0.00067 -0.00074 0.00061 2.09390 A11 2.14563 0.00318 -0.00380 -0.00106 -0.00707 2.13856 A12 2.04416 -0.00256 0.00328 0.00193 0.00656 2.05072 A13 2.10640 0.00050 -0.00162 -0.00146 -0.00347 2.10294 A14 2.08065 0.00051 -0.00124 -0.00209 -0.00321 2.07743 A15 2.09610 -0.00101 0.00287 0.00348 0.00646 2.10255 A16 2.08796 0.00016 0.00076 0.00252 0.00314 2.09110 A17 2.09567 -0.00032 -0.00105 -0.00372 -0.00474 2.09093 A18 2.09941 0.00017 0.00025 0.00117 0.00146 2.10087 A19 1.95805 -0.00030 0.01054 0.01735 0.02813 1.98619 A20 2.10074 -0.00322 0.00572 0.00093 0.00960 2.11034 A21 1.92727 -0.00199 -0.00450 -0.02142 -0.02776 1.89951 A22 1.78466 0.00329 -0.01001 0.00048 -0.01118 1.77347 A23 1.83332 -0.00047 0.00531 0.00687 0.01251 1.84583 A24 1.83663 0.00339 -0.00750 -0.00251 -0.01092 1.82571 A25 1.94216 0.00106 0.00432 0.01486 0.02020 1.96236 A26 2.06126 -0.00412 0.00969 0.00711 0.01520 2.07647 A27 1.89445 0.00349 -0.01333 -0.01512 -0.02941 1.86503 A28 1.85195 0.00135 0.00271 0.00660 0.00879 1.86074 A29 1.89693 -0.00038 -0.00214 -0.00353 -0.00558 1.89135 A30 1.80787 -0.00144 -0.00184 -0.01236 -0.01360 1.79427 A31 2.33014 0.00232 -0.00624 -0.01380 -0.01561 2.31454 A32 1.66428 0.00810 -0.01721 0.00603 -0.03146 1.63282 A33 1.75882 0.00017 -0.00141 0.00925 0.00052 1.75934 A34 2.59437 -0.01198 -0.02640 -0.12288 -0.15236 2.44200 D1 0.03033 -0.00061 0.00152 -0.01240 -0.01100 0.01934 D2 -3.10488 -0.00064 0.00770 -0.00577 0.00182 -3.10306 D3 -3.08831 -0.00076 0.00818 -0.00879 -0.00062 -3.08892 D4 0.05966 -0.00079 0.01436 -0.00216 0.01220 0.07186 D5 -0.04437 0.00049 -0.00213 0.01412 0.01203 -0.03234 D6 3.07885 0.00084 -0.00813 0.01275 0.00468 3.08353 D7 3.07432 0.00064 -0.00878 0.01059 0.00181 3.07613 D8 -0.08564 0.00100 -0.01478 0.00923 -0.00554 -0.09119 D9 -0.00603 0.00058 -0.00112 0.00630 0.00539 -0.00064 D10 3.11916 -0.00038 -0.01070 -0.01773 -0.02912 3.09004 D11 3.12927 0.00060 -0.00727 -0.00021 -0.00708 3.12219 D12 -0.02872 -0.00036 -0.01684 -0.02424 -0.04159 -0.07031 D13 -0.00413 -0.00040 0.00127 -0.00211 -0.00103 -0.00515 D14 3.12187 -0.00052 0.00809 0.00828 0.01646 3.13833 D15 -3.12824 0.00065 0.01158 0.02329 0.03473 -3.09351 D16 -0.00224 0.00053 0.01840 0.03369 0.05222 0.04997 D17 0.94465 -0.00248 -0.01536 -0.04916 -0.06551 0.87914 D18 3.04435 -0.00072 -0.01544 -0.03182 -0.04693 2.99742 D19 -1.09398 -0.00042 -0.02558 -0.05472 -0.08024 -1.17422 D20 -2.21422 -0.00350 -0.02551 -0.07434 -0.10120 -2.31542 D21 -0.11452 -0.00174 -0.02559 -0.05700 -0.08262 -0.19714 D22 2.03034 -0.00144 -0.03574 -0.07990 -0.11593 1.91441 D23 -0.01032 0.00029 -0.00190 0.00418 0.00235 -0.00797 D24 3.12181 0.00030 -0.00839 -0.00461 -0.01277 3.10904 D25 -3.13720 0.00036 -0.00818 -0.00561 -0.01415 3.13183 D26 -0.00508 0.00037 -0.01467 -0.01439 -0.02927 -0.03435 D27 -2.02967 0.00152 -0.01284 -0.00257 -0.01634 -2.04602 D28 0.11812 0.00100 0.00190 0.02565 0.02805 0.14617 D29 2.16686 -0.00088 -0.00423 0.00241 -0.00265 2.16421 D30 1.09673 0.00141 -0.00624 0.00753 0.00069 1.09742 D31 -3.03866 0.00089 0.00849 0.03576 0.04508 -2.99358 D32 -0.98992 -0.00098 0.00237 0.01251 0.01438 -0.97554 D33 0.03453 -0.00031 0.00228 -0.01015 -0.00786 0.02666 D34 -3.08865 -0.00066 0.00829 -0.00874 -0.00040 -3.08905 D35 -3.09752 -0.00033 0.00880 -0.00126 0.00753 -3.08998 D36 0.06249 -0.00068 0.01481 0.00016 0.01499 0.07748 D37 2.77450 -0.00793 -0.03567 -0.11082 -0.14873 2.62578 D38 0.10429 0.00111 0.01358 0.02414 0.03619 0.14048 D39 -1.32513 -0.00766 -0.02629 -0.08649 -0.11391 -1.43904 D40 2.28784 0.00138 0.02296 0.04847 0.07101 2.35884 D41 0.58661 -0.00586 -0.02695 -0.07966 -0.10787 0.47874 D42 -2.08361 0.00318 0.02230 0.05529 0.07705 -2.00656 D43 -0.11725 -0.00141 -0.01385 -0.06510 -0.08254 -0.19979 D44 2.07525 -0.00185 0.00079 -0.03404 -0.03495 2.04029 D45 -2.21156 -0.00235 -0.00129 -0.04062 -0.04355 -2.25511 D46 0.00987 0.00042 0.00559 0.03736 0.04631 0.05619 D47 -2.07865 -0.00426 0.09941 0.14715 0.23331 -1.84533 Item Value Threshold Converged? Maximum Force 0.011976 0.000450 NO RMS Force 0.002587 0.000300 NO Maximum Displacement 0.284111 0.001800 NO RMS Displacement 0.055502 0.001200 NO Predicted change in Energy=-3.086518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.818449 -1.138191 -0.012651 2 6 0 -4.434700 -1.125234 -0.063836 3 6 0 -3.720545 0.096504 -0.059311 4 6 0 -4.436938 1.298881 -0.002807 5 6 0 -5.846283 1.277808 0.042053 6 6 0 -6.532700 0.073676 0.021212 7 1 0 -1.809601 -0.619317 -0.830083 8 1 0 -6.359379 -2.086216 0.033054 9 1 0 -3.870884 -2.055601 -0.126511 10 6 0 -2.242555 0.046214 -0.048487 11 6 0 -3.760761 2.644768 0.010377 12 1 0 -6.386894 2.220527 0.116705 13 1 0 -7.623887 0.060748 0.006562 14 1 0 -3.959696 3.211538 0.949186 15 8 0 -0.119372 1.107364 0.523008 16 8 0 -2.357598 2.713518 -0.216809 17 16 0 -1.223028 1.605911 -0.273284 18 1 0 -1.905919 -0.370238 0.921535 19 1 0 -4.180342 3.227605 -0.849472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384756 0.000000 3 C 2.434718 1.415162 0.000000 4 C 2.801426 2.424884 1.400758 0.000000 5 C 2.416778 2.788976 2.434033 1.410216 0.000000 6 C 1.407098 2.417897 2.813401 2.427740 1.386195 7 H 4.124110 2.781048 2.181328 3.356600 4.544722 8 H 1.092449 2.153430 3.425820 3.893064 3.402940 9 H 2.155832 1.089678 2.158396 3.404155 3.878431 10 C 3.767109 2.485563 1.478884 2.527168 3.809446 11 C 4.306436 3.830485 2.549534 1.506254 2.493790 12 H 3.408937 3.877857 3.413484 2.160103 1.089290 13 H 2.167356 3.403296 3.904062 3.419021 2.154616 14 H 4.827031 4.478775 3.282940 2.189133 2.849809 15 O 6.148896 4.893969 3.785417 4.353681 5.749598 16 O 5.182164 4.367352 2.954858 2.524014 3.781428 17 S 5.358723 4.221120 2.926035 3.239852 4.645597 18 H 4.095161 2.817039 2.114893 3.169610 4.360735 19 H 4.737492 4.430477 3.261833 2.121947 2.715121 6 7 8 9 10 6 C 0.000000 7 H 4.848980 0.000000 8 H 2.166867 4.857702 0.000000 9 H 3.411877 2.608987 2.493793 0.000000 10 C 4.290799 1.114124 4.637040 2.659919 0.000000 11 C 3.780778 3.894566 5.397735 4.703651 3.010133 12 H 2.153914 5.469253 4.307643 4.967366 4.682998 13 H 1.091362 5.913407 2.491814 4.310646 5.381633 14 H 4.162651 4.739636 5.887611 5.376594 3.736737 15 O 6.515450 2.769324 7.026855 4.949754 2.441425 16 O 4.945391 3.432811 6.254128 5.004266 2.675085 17 S 5.534175 2.367643 6.333067 4.520990 1.876866 18 H 4.734421 1.771859 4.854615 2.792837 1.108016 19 H 4.029757 4.518804 5.810657 5.341413 3.810229 11 12 13 14 15 11 C 0.000000 12 H 2.662304 0.000000 13 H 4.647679 2.491371 0.000000 14 H 1.114525 2.750712 4.923648 0.000000 15 O 3.985739 6.378562 7.594727 4.399690 0.000000 16 O 1.423097 4.073021 5.900922 2.043107 2.852494 17 S 2.756768 5.214917 6.590663 3.400268 1.449375 18 H 3.655258 5.238221 5.806728 4.128908 2.352421 19 H 1.120307 2.610857 4.756025 1.812212 4.782322 16 17 18 19 16 O 0.000000 17 S 1.586578 0.000000 18 H 3.318041 2.408132 0.000000 19 H 1.996733 3.421635 4.610200 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 2.999502 -1.075169 0.015170 2 6 0 1.694560 -1.533667 0.081928 3 6 0 0.606140 -0.629753 0.050892 4 6 0 0.868834 0.742590 -0.048054 5 6 0 2.200611 1.202392 -0.108556 6 6 0 3.256967 0.306053 -0.061391 7 1 0 -0.944638 -1.930755 0.863711 8 1 0 3.831587 -1.782598 -0.009786 9 1 0 1.482397 -2.598206 0.177545 10 6 0 -0.765850 -1.181734 0.058557 11 6 0 -0.226295 1.775832 -0.091716 12 1 0 2.386733 2.270249 -0.216226 13 1 0 4.286996 0.666753 -0.058970 14 1 0 -0.233913 2.347383 -1.048500 15 8 0 -3.124411 -0.926948 -0.518357 16 8 0 -1.568335 1.368523 0.149597 17 16 0 -2.256430 -0.057502 0.250643 18 1 0 -0.941144 -1.717618 -0.895278 19 1 0 -0.029981 2.492955 0.746307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3506777 0.6647854 0.5295556 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 338.3962564152 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002986 0.000439 -0.004851 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549334809844E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 0.9984 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 -0.005684625 0.000139443 0.001749696 2 6 0.006563595 0.001196004 -0.002529054 3 6 -0.000087465 0.003698971 -0.001351531 4 6 0.009231152 0.000330769 0.003533780 5 6 0.003945377 0.003576169 0.000767175 6 6 -0.002538987 -0.004469590 -0.001541186 7 1 -0.006243688 -0.001627433 0.003216560 8 1 0.000633427 0.001449447 -0.002039433 9 1 -0.001195374 -0.000749004 0.001411453 10 6 0.001797355 0.000349437 -0.008034382 11 6 -0.012643620 0.003182903 0.000334010 12 1 -0.001134685 -0.000321266 -0.001411701 13 1 0.001533576 -0.000138497 0.001985894 14 1 0.002167583 -0.004061437 -0.001460858 15 8 0.006842446 0.012438463 0.009340796 16 8 -0.006806190 0.009390984 0.001207089 17 16 -0.000905959 -0.023959620 -0.008530657 18 1 0.001165640 -0.003208378 0.001672628 19 1 0.003360440 0.002782636 0.001679720 ------------------------------------------------------------------- Cartesian Forces: Max 0.023959620 RMS 0.005460784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012633969 RMS 0.003507295 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= -3.77D-03 DEPred=-3.09D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 2.4549D+00 1.3802D+00 Trust test= 1.22D+00 RLast= 4.60D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.01422 0.01502 0.01639 0.01771 Eigenvalues --- 0.01782 0.02013 0.02095 0.02273 0.02309 Eigenvalues --- 0.03364 0.04523 0.05940 0.06295 0.07752 Eigenvalues --- 0.07887 0.10220 0.12565 0.12726 0.13212 Eigenvalues --- 0.14340 0.15995 0.16002 0.16025 0.16249 Eigenvalues --- 0.21999 0.22564 0.23704 0.24215 0.24635 Eigenvalues --- 0.25146 0.33651 0.33680 0.33685 0.33707 Eigenvalues --- 0.33949 0.35262 0.36794 0.37178 0.37284 Eigenvalues --- 0.38008 0.38966 0.40760 0.42437 0.43234 Eigenvalues --- 0.48096 0.48564 0.52415 0.55752 1.02395 Eigenvalues --- 1.13436 RFO step: Lambda=-8.03445266D-03 EMin= 6.48714846D-03 Quartic linear search produced a step of 0.46719. Iteration 1 RMS(Cart)= 0.06744583 RMS(Int)= 0.00835848 Iteration 2 RMS(Cart)= 0.01002855 RMS(Int)= 0.00112253 Iteration 3 RMS(Cart)= 0.00016204 RMS(Int)= 0.00111331 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00111331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61681 0.00351 -0.00268 -0.00148 -0.00409 2.61272 R2 2.65903 -0.00303 0.00205 -0.00043 0.00171 2.66074 R3 2.06443 -0.00166 0.00075 -0.00265 -0.00190 2.06253 R4 2.67427 -0.00044 0.00129 0.00136 0.00262 2.67689 R5 2.05919 -0.00006 -0.00002 -0.00083 -0.00085 2.05834 R6 2.64705 0.00019 0.00069 0.00607 0.00621 2.65325 R7 2.79469 -0.00239 0.00013 0.00558 0.00570 2.80039 R8 2.66492 -0.00029 0.00087 0.00326 0.00406 2.66899 R9 2.84641 -0.00491 0.00129 -0.00287 -0.00209 2.84431 R10 2.61953 0.00300 -0.00249 -0.00212 -0.00459 2.61494 R11 2.05846 0.00019 -0.00032 -0.00025 -0.00057 2.05789 R12 2.06238 -0.00156 0.00076 -0.00218 -0.00142 2.06095 R13 2.10539 -0.00371 0.00078 -0.00384 -0.00306 2.10232 R14 3.54676 0.00089 0.00123 -0.03140 -0.02958 3.51718 R15 2.09385 0.00302 0.00465 0.02191 0.02657 2.12042 R16 2.10615 -0.00368 -0.00083 -0.01081 -0.01164 2.09451 R17 2.68926 -0.00175 0.00111 0.00727 0.00820 2.69747 R18 2.11707 -0.00110 0.00609 0.00863 0.01473 2.13180 R19 2.73892 0.00606 0.00947 0.02308 0.03254 2.77147 R20 2.99820 0.01239 -0.01064 -0.01639 -0.02664 2.97156 A1 2.09447 -0.00036 0.00082 0.00105 0.00173 2.09620 A2 2.09955 0.00029 0.00120 0.00258 0.00383 2.10339 A3 2.08868 0.00008 -0.00213 -0.00344 -0.00551 2.08317 A4 2.10859 0.00032 -0.00167 -0.00145 -0.00339 2.10520 A5 2.10735 -0.00162 0.00439 -0.00072 0.00377 2.11111 A6 2.06710 0.00132 -0.00278 0.00209 -0.00060 2.06649 A7 2.07498 0.00024 0.00088 0.00247 0.00329 2.07826 A8 2.06577 -0.00377 0.00675 -0.00065 0.00658 2.07235 A9 2.14125 0.00347 -0.00812 -0.00271 -0.01209 2.12916 A10 2.09390 -0.00078 0.00028 -0.00450 -0.00384 2.09006 A11 2.13856 0.00512 -0.00330 0.01344 0.00859 2.14715 A12 2.05072 -0.00434 0.00306 -0.00894 -0.00481 2.04591 A13 2.10294 0.00094 -0.00162 0.00116 -0.00084 2.10210 A14 2.07743 0.00069 -0.00150 0.00092 -0.00045 2.07699 A15 2.10255 -0.00162 0.00302 -0.00219 0.00096 2.10352 A16 2.09110 -0.00036 0.00147 0.00204 0.00332 2.09442 A17 2.09093 0.00007 -0.00221 -0.00371 -0.00584 2.08509 A18 2.10087 0.00030 0.00068 0.00187 0.00263 2.10349 A19 1.98619 -0.00135 0.01314 0.00409 0.01775 2.00393 A20 2.11034 -0.00489 0.00449 -0.02060 -0.01607 2.09427 A21 1.89951 -0.00097 -0.01297 -0.03185 -0.04564 1.85387 A22 1.77347 0.00550 -0.00522 0.03361 0.02798 1.80145 A23 1.84583 -0.00104 0.00584 0.00019 0.00602 1.85185 A24 1.82571 0.00356 -0.00510 0.02031 0.01416 1.83987 A25 1.96236 0.00122 0.00944 0.01648 0.02670 1.98906 A26 2.07647 -0.00631 0.00710 -0.01772 -0.01286 2.06361 A27 1.86503 0.00511 -0.01374 0.01216 -0.00196 1.86308 A28 1.86074 0.00211 0.00411 0.00447 0.00910 1.86984 A29 1.89135 -0.00036 -0.00260 0.00023 -0.00244 1.88891 A30 1.79427 -0.00167 -0.00636 -0.01751 -0.02371 1.77056 A31 2.31454 0.00202 -0.00729 -0.01447 -0.02186 2.29268 A32 1.63282 0.01263 -0.01470 0.07178 0.04988 1.68270 A33 1.75934 0.00008 0.00024 0.02871 0.02593 1.78526 A34 2.44200 -0.01209 -0.07118 -0.17176 -0.24314 2.19886 D1 0.01934 -0.00037 -0.00514 -0.02900 -0.03420 -0.01486 D2 -3.10306 -0.00084 0.00085 -0.02388 -0.02322 -3.12628 D3 -3.08892 -0.00067 -0.00029 -0.03557 -0.03579 -3.12471 D4 0.07186 -0.00114 0.00570 -0.03045 -0.02481 0.04705 D5 -0.03234 0.00032 0.00562 0.03298 0.03875 0.00641 D6 3.08353 0.00079 0.00219 0.04216 0.04444 3.12797 D7 3.07613 0.00062 0.00085 0.03962 0.04050 3.11663 D8 -0.09119 0.00109 -0.00259 0.04880 0.04618 -0.04500 D9 -0.00064 0.00028 0.00252 0.01658 0.01915 0.01851 D10 3.09004 -0.00065 -0.01360 -0.00251 -0.01683 3.07321 D11 3.12219 0.00071 -0.00331 0.01154 0.00850 3.13069 D12 -0.07031 -0.00022 -0.01943 -0.00754 -0.02749 -0.09780 D13 -0.00515 -0.00009 -0.00048 -0.00815 -0.00859 -0.01374 D14 3.13833 -0.00010 0.00769 -0.00546 0.00251 3.14085 D15 -3.09351 0.00111 0.01622 0.01173 0.02803 -3.06548 D16 0.04997 0.00110 0.02439 0.01442 0.03913 0.08910 D17 0.87914 -0.00307 -0.03061 -0.05174 -0.08269 0.79645 D18 2.99742 -0.00066 -0.02192 -0.01681 -0.03853 2.95889 D19 -1.17422 -0.00028 -0.03749 -0.03295 -0.07000 -1.24422 D20 -2.31542 -0.00415 -0.04728 -0.07143 -0.11928 -2.43470 D21 -0.19714 -0.00173 -0.03860 -0.03650 -0.07512 -0.27226 D22 1.91441 -0.00135 -0.05416 -0.05264 -0.10658 1.80782 D23 -0.00797 0.00002 0.00110 0.01261 0.01356 0.00560 D24 3.10904 0.00046 -0.00597 0.00754 0.00162 3.11066 D25 3.13183 0.00004 -0.00661 0.01007 0.00311 3.13494 D26 -0.03435 0.00048 -0.01368 0.00501 -0.00883 -0.04318 D27 -2.04602 0.00243 -0.00764 0.03335 0.02559 -2.02042 D28 0.14617 0.00099 0.01310 0.03993 0.05352 0.19969 D29 2.16421 -0.00108 -0.00124 0.01589 0.01430 2.17851 D30 1.09742 0.00241 0.00032 0.03597 0.03643 1.13385 D31 -2.99358 0.00097 0.02106 0.04256 0.06436 -2.92922 D32 -0.97554 -0.00110 0.00672 0.01851 0.02514 -0.95040 D33 0.02666 -0.00011 -0.00367 -0.02482 -0.02843 -0.00176 D34 -3.08905 -0.00058 -0.00019 -0.03397 -0.03405 -3.12310 D35 -3.08998 -0.00059 0.00352 -0.01972 -0.01628 -3.10627 D36 0.07748 -0.00106 0.00700 -0.02887 -0.02190 0.05558 D37 2.62578 -0.00777 -0.06948 -0.13730 -0.20815 2.41763 D38 0.14048 0.00025 0.01691 0.00931 0.02530 0.16577 D39 -1.43904 -0.00810 -0.05322 -0.11589 -0.16985 -1.60889 D40 2.35884 -0.00008 0.03317 0.03072 0.06359 2.42244 D41 0.47874 -0.00618 -0.05039 -0.09752 -0.14824 0.33050 D42 -2.00656 0.00184 0.03600 0.04909 0.08521 -1.92135 D43 -0.19979 -0.00221 -0.03856 -0.07679 -0.11651 -0.31630 D44 2.04029 -0.00367 -0.01633 -0.06391 -0.08083 1.95946 D45 -2.25511 -0.00398 -0.02034 -0.06943 -0.09028 -2.34538 D46 0.05619 0.00176 0.02164 0.04898 0.07219 0.12837 D47 -1.84533 -0.01204 0.10900 -0.00402 0.09883 -1.74650 Item Value Threshold Converged? Maximum Force 0.012634 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.389366 0.001800 NO RMS Displacement 0.073125 0.001200 NO Predicted change in Energy=-6.164639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.823824 -1.137558 -0.037694 2 6 0 -4.442629 -1.141974 -0.099603 3 6 0 -3.716328 0.074200 -0.095103 4 6 0 -4.417398 1.287276 -0.004107 5 6 0 -5.828081 1.278083 0.064245 6 6 0 -6.522964 0.081541 0.048777 7 1 0 -1.784895 -0.706471 -0.786281 8 1 0 -6.381033 -2.075973 -0.025417 9 1 0 -3.888391 -2.076108 -0.181020 10 6 0 -2.235581 0.019681 -0.074068 11 6 0 -3.736174 2.629372 0.009102 12 1 0 -6.358040 2.224181 0.163920 13 1 0 -7.612969 0.073555 0.084149 14 1 0 -3.869447 3.192600 0.954347 15 8 0 -0.239159 1.313407 0.677761 16 8 0 -2.348822 2.685812 -0.322025 17 16 0 -1.243372 1.568132 -0.360303 18 1 0 -1.949480 -0.332479 0.952179 19 1 0 -4.190946 3.232987 -0.828419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382589 0.000000 3 C 2.431706 1.416550 0.000000 4 C 2.803388 2.431257 1.404041 0.000000 5 C 2.417795 2.793385 2.436026 1.412367 0.000000 6 C 1.408005 2.418016 2.810331 2.426932 1.383768 7 H 4.130274 2.779341 2.194905 3.393655 4.583579 8 H 1.091445 2.152967 3.424726 3.894580 3.400512 9 H 2.155764 1.089227 2.158891 3.409325 3.882415 10 C 3.770413 2.494224 1.481900 2.524286 3.809037 11 C 4.306999 3.838483 2.557373 1.505146 2.491003 12 H 3.409886 3.881912 3.415867 2.161507 1.088987 13 H 2.163951 3.400343 3.900762 3.419442 2.153395 14 H 4.853247 4.497542 3.293814 2.202077 2.879914 15 O 6.140651 4.929741 3.771426 4.233593 5.622606 16 O 5.174423 4.368689 2.956701 2.517138 3.773082 17 S 5.329670 4.200939 2.901324 3.206275 4.613450 18 H 4.079038 2.824415 2.093787 3.103017 4.292538 19 H 4.732146 4.442387 3.277338 2.125220 2.701612 6 7 8 9 10 6 C 0.000000 7 H 4.875201 0.000000 8 H 2.163450 4.855814 0.000000 9 H 3.413097 2.582042 2.497494 0.000000 10 C 4.289589 1.112502 4.645309 2.671245 0.000000 11 C 3.776138 3.945627 5.397846 4.711779 3.011509 12 H 2.152060 5.514096 4.304381 4.970979 4.680932 13 H 1.090608 5.944118 2.479948 4.308579 5.379985 14 H 4.188066 4.751621 5.918265 5.389685 3.714105 15 O 6.434230 2.934727 7.050175 5.054029 2.494930 16 O 4.933881 3.470033 6.246703 5.006599 2.680030 17 S 5.500127 2.376662 6.307710 4.506524 1.861213 18 H 4.680204 1.785834 4.861494 2.843195 1.122075 19 H 4.017386 4.616295 5.798823 5.356972 3.836383 11 12 13 14 15 11 C 0.000000 12 H 2.657504 0.000000 13 H 4.644069 2.491265 0.000000 14 H 1.108366 2.784907 4.949711 0.000000 15 O 3.795785 6.207596 7.500846 4.097177 0.000000 16 O 1.427437 4.064859 5.890680 2.048966 2.708088 17 S 2.734365 5.183150 6.557673 3.356110 1.466596 18 H 3.585280 5.156866 5.743993 4.014034 2.389444 19 H 1.128100 2.588189 4.746055 1.811973 4.644349 16 17 18 19 16 O 0.000000 17 S 1.572480 0.000000 18 H 3.300477 2.415269 0.000000 19 H 1.987274 3.417465 4.572444 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 3.019173 -1.015989 0.023016 2 6 0 1.732561 -1.516742 0.096704 3 6 0 0.616393 -0.644938 0.069527 4 6 0 0.832629 0.736650 -0.056130 5 6 0 2.151655 1.235188 -0.136185 6 6 0 3.231432 0.370632 -0.098244 7 1 0 -0.903738 -2.052063 0.795343 8 1 0 3.877434 -1.690239 0.028269 9 1 0 1.552633 -2.585539 0.204930 10 6 0 -0.744934 -1.230400 0.062328 11 6 0 -0.286926 1.741896 -0.095379 12 1 0 2.304636 2.305923 -0.262741 13 1 0 4.250924 0.755459 -0.142644 14 1 0 -0.365220 2.291306 -1.054803 15 8 0 -3.073164 -0.763224 -0.703025 16 8 0 -1.601413 1.302434 0.246052 17 16 0 -2.229175 -0.137396 0.320170 18 1 0 -0.884033 -1.687752 -0.952825 19 1 0 -0.081117 2.489781 0.723719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3673478 0.6682495 0.5391236 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 338.9840327077 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011156 -0.000172 -0.007240 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.624418288118E-01 A.U. after 18 cycles NFock= 17 Conv=0.89D-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 -0.006915508 0.000428586 0.002630417 2 6 0.008661418 0.003068442 -0.004996946 3 6 0.000009687 0.006406733 0.000010735 4 6 0.007951869 -0.002360079 0.002053613 5 6 0.006275316 0.004327045 0.002253710 6 6 -0.003394704 -0.005881334 -0.002245224 7 1 -0.006603326 -0.000409757 0.003053656 8 1 0.000671943 0.000699925 -0.001067754 9 1 -0.001153767 -0.000871214 0.001242444 10 6 0.001905261 -0.002766136 -0.000500493 11 6 -0.010893937 0.004342897 -0.006443939 12 1 -0.001218607 -0.000055911 -0.001304895 13 1 0.000958027 0.000179552 0.001000009 14 1 0.001978877 -0.004396852 0.000754584 15 8 -0.002405014 0.010700216 -0.000273437 16 8 -0.019010569 0.018616197 -0.000151458 17 16 0.017213194 -0.032034864 0.002872025 18 1 0.002530914 -0.001347498 -0.002939931 19 1 0.003438926 0.001354051 0.004052885 ------------------------------------------------------------------- Cartesian Forces: Max 0.032034864 RMS 0.007104689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025736257 RMS 0.003812374 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= -7.51D-03 DEPred=-6.16D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 2.4549D+00 1.6257D+00 Trust test= 1.22D+00 RLast= 5.42D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00828 0.01419 0.01472 0.01559 0.01773 Eigenvalues --- 0.01805 0.02003 0.02047 0.02274 0.02313 Eigenvalues --- 0.03602 0.04761 0.05419 0.06324 0.07720 Eigenvalues --- 0.07833 0.08369 0.12436 0.12690 0.13092 Eigenvalues --- 0.13562 0.15928 0.15996 0.15999 0.16043 Eigenvalues --- 0.21809 0.22002 0.22656 0.23918 0.24481 Eigenvalues --- 0.24710 0.33625 0.33655 0.33682 0.33686 Eigenvalues --- 0.33879 0.35258 0.36924 0.37156 0.37329 Eigenvalues --- 0.38150 0.38928 0.40849 0.41708 0.42694 Eigenvalues --- 0.48074 0.48346 0.50497 0.55436 1.03581 Eigenvalues --- 1.15758 RFO step: Lambda=-6.02703394D-03 EMin= 8.28327989D-03 Quartic linear search produced a step of 0.66910. Iteration 1 RMS(Cart)= 0.06444794 RMS(Int)= 0.00664639 Iteration 2 RMS(Cart)= 0.00725078 RMS(Int)= 0.00098199 Iteration 3 RMS(Cart)= 0.00008658 RMS(Int)= 0.00098043 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00098043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61272 0.00484 -0.00274 0.00928 0.00661 2.61932 R2 2.66074 -0.00318 0.00115 -0.00905 -0.00780 2.65295 R3 2.06253 -0.00096 -0.00127 -0.00413 -0.00540 2.05713 R4 2.67689 -0.00182 0.00175 -0.00439 -0.00267 2.67422 R5 2.05834 0.00007 -0.00057 -0.00029 -0.00086 2.05748 R6 2.65325 -0.00154 0.00415 -0.00385 0.00021 2.65347 R7 2.80039 -0.00311 0.00381 -0.00382 0.00029 2.80068 R8 2.66899 -0.00118 0.00272 -0.00416 -0.00150 2.66748 R9 2.84431 -0.00431 -0.00140 -0.01114 -0.01272 2.83159 R10 2.61494 0.00446 -0.00307 0.00816 0.00513 2.62007 R11 2.05789 0.00043 -0.00038 0.00091 0.00053 2.05842 R12 2.06095 -0.00093 -0.00095 -0.00395 -0.00490 2.05605 R13 2.10232 -0.00436 -0.00205 -0.01236 -0.01442 2.08791 R14 3.51718 -0.00171 -0.01979 -0.01489 -0.03470 3.48248 R15 2.12042 -0.00162 0.01778 -0.00049 0.01729 2.13770 R16 2.09451 -0.00183 -0.00779 -0.00618 -0.01397 2.08054 R17 2.69747 -0.00309 0.00549 -0.00052 0.00501 2.70247 R18 2.13180 -0.00367 0.00985 -0.01129 -0.00144 2.13036 R19 2.77147 -0.00370 0.02177 -0.00332 0.01845 2.78992 R20 2.97156 0.02574 -0.01783 0.02793 0.00997 2.98152 A1 2.09620 -0.00098 0.00115 -0.00331 -0.00230 2.09390 A2 2.10339 0.00020 0.00257 -0.00107 0.00151 2.10490 A3 2.08317 0.00078 -0.00369 0.00479 0.00112 2.08429 A4 2.10520 0.00112 -0.00227 0.00453 0.00199 2.10719 A5 2.11111 -0.00205 0.00252 -0.01475 -0.01214 2.09897 A6 2.06649 0.00095 -0.00040 0.01069 0.01038 2.07687 A7 2.07826 0.00007 0.00220 -0.00006 0.00207 2.08033 A8 2.07235 -0.00578 0.00440 -0.02170 -0.01681 2.05553 A9 2.12916 0.00567 -0.00809 0.02360 0.01472 2.14388 A10 2.09006 -0.00032 -0.00257 -0.00383 -0.00618 2.08388 A11 2.14715 0.00535 0.00575 0.02386 0.02845 2.17560 A12 2.04591 -0.00503 -0.00322 -0.01996 -0.02228 2.02362 A13 2.10210 0.00138 -0.00056 0.00711 0.00620 2.10830 A14 2.07699 0.00041 -0.00030 0.00539 0.00521 2.08220 A15 2.10352 -0.00176 0.00064 -0.01187 -0.01110 2.09242 A16 2.09442 -0.00127 0.00222 -0.00422 -0.00217 2.09225 A17 2.08509 0.00086 -0.00391 0.00459 0.00072 2.08581 A18 2.10349 0.00042 0.00176 -0.00019 0.00161 2.10510 A19 2.00393 -0.00216 0.01187 -0.03219 -0.01976 1.98417 A20 2.09427 -0.00510 -0.01075 -0.03976 -0.05164 2.04263 A21 1.85387 0.00215 -0.03054 0.02550 -0.00409 1.84978 A22 1.80145 0.00545 0.01872 0.04214 0.06082 1.86228 A23 1.85185 -0.00155 0.00403 -0.01431 -0.01174 1.84012 A24 1.83987 0.00160 0.00948 0.02329 0.03179 1.87165 A25 1.98906 -0.00059 0.01787 -0.02182 -0.00540 1.98366 A26 2.06361 -0.00552 -0.00860 -0.03278 -0.04277 2.02084 A27 1.86308 0.00508 -0.00131 0.05607 0.05562 1.91870 A28 1.86984 0.00234 0.00609 -0.00722 -0.00114 1.86870 A29 1.88891 -0.00001 -0.00163 0.01085 0.00865 1.89756 A30 1.77056 -0.00094 -0.01587 0.00324 -0.01202 1.75854 A31 2.29268 -0.00124 -0.01462 -0.00037 -0.01690 2.27578 A32 1.68270 0.00974 0.03338 0.07101 0.10946 1.79216 A33 1.78526 0.00028 0.01735 0.02610 0.04309 1.82835 A34 2.19886 -0.00720 -0.16269 -0.04136 -0.20547 1.99339 D1 -0.01486 0.00028 -0.02288 0.00502 -0.01792 -0.03279 D2 -3.12628 -0.00066 -0.01554 -0.01344 -0.02904 3.12786 D3 -3.12471 -0.00010 -0.02395 -0.01030 -0.03425 3.12422 D4 0.04705 -0.00104 -0.01660 -0.02876 -0.04537 0.00169 D5 0.00641 -0.00022 0.02593 0.00322 0.02924 0.03565 D6 3.12797 0.00018 0.02973 0.01307 0.04285 -3.11237 D7 3.11663 0.00015 0.02710 0.01827 0.04538 -3.12118 D8 -0.04500 0.00055 0.03090 0.02811 0.05899 0.01399 D9 0.01851 -0.00049 0.01282 -0.01558 -0.00289 0.01563 D10 3.07321 -0.00076 -0.01126 0.00909 -0.00245 3.07076 D11 3.13069 0.00037 0.00569 0.00199 0.00771 3.13840 D12 -0.09780 0.00011 -0.01839 0.02665 0.00815 -0.08966 D13 -0.01374 0.00064 -0.00575 0.01793 0.01239 -0.00135 D14 3.14085 0.00056 0.00168 0.01152 0.01329 -3.12905 D15 -3.06548 0.00152 0.01875 -0.00518 0.01361 -3.05187 D16 0.08910 0.00144 0.02618 -0.01159 0.01450 0.10361 D17 0.79645 -0.00220 -0.05533 -0.00927 -0.06453 0.73191 D18 2.95889 -0.00106 -0.02578 -0.01636 -0.04219 2.91670 D19 -1.24422 -0.00051 -0.04683 0.00950 -0.03682 -1.28103 D20 -2.43470 -0.00279 -0.07981 0.01483 -0.06482 -2.49952 D21 -0.27226 -0.00165 -0.05026 0.00774 -0.04248 -0.31474 D22 1.80782 -0.00110 -0.07132 0.03360 -0.03710 1.77072 D23 0.00560 -0.00057 0.00907 -0.00992 -0.00107 0.00452 D24 3.11066 0.00034 0.00108 0.00950 0.01050 3.12116 D25 3.13494 -0.00043 0.00208 -0.00356 -0.00153 3.13341 D26 -0.04318 0.00048 -0.00591 0.01586 0.01004 -0.03314 D27 -2.02042 0.00317 0.01712 0.07379 0.09161 -1.92881 D28 0.19969 0.00074 0.03581 0.00930 0.04577 0.24545 D29 2.17851 0.00008 0.00957 0.03514 0.04456 2.22307 D30 1.13385 0.00307 0.02438 0.06743 0.09238 1.22623 D31 -2.92922 0.00063 0.04306 0.00293 0.04654 -2.88268 D32 -0.95040 -0.00002 0.01682 0.02878 0.04533 -0.90507 D33 -0.00176 0.00035 -0.01902 -0.00082 -0.01982 -0.02158 D34 -3.12310 -0.00006 -0.02278 -0.01082 -0.03357 3.12651 D35 -3.10627 -0.00062 -0.01090 -0.02091 -0.03180 -3.13807 D36 0.05558 -0.00103 -0.01466 -0.03091 -0.04556 0.01002 D37 2.41763 -0.00397 -0.13927 -0.00879 -0.14649 2.27114 D38 0.16577 0.00005 0.01693 0.00082 0.01789 0.18366 D39 -1.60889 -0.00582 -0.11365 -0.04489 -0.15858 -1.76748 D40 2.42244 -0.00180 0.04255 -0.03528 0.00579 2.42823 D41 0.33050 -0.00484 -0.09918 -0.03598 -0.13312 0.19739 D42 -1.92135 -0.00082 0.05701 -0.02637 0.03126 -1.89010 D43 -0.31630 -0.00061 -0.07796 0.00685 -0.06892 -0.38522 D44 1.95946 -0.00395 -0.05409 -0.05947 -0.11216 1.84730 D45 -2.34538 -0.00353 -0.06040 -0.04867 -0.10807 -2.45346 D46 0.12837 0.00090 0.04830 -0.00776 0.03973 0.16810 D47 -1.74650 -0.00888 0.06613 -0.10409 -0.03240 -1.77891 Item Value Threshold Converged? Maximum Force 0.025736 0.000450 NO RMS Force 0.003812 0.000300 NO Maximum Displacement 0.472916 0.001800 NO RMS Displacement 0.067143 0.001200 NO Predicted change in Energy=-5.746116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.825619 -1.131450 -0.059798 2 6 0 -4.440742 -1.146152 -0.115793 3 6 0 -3.703401 0.061588 -0.098435 4 6 0 -4.390746 1.282390 -0.004367 5 6 0 -5.800399 1.280015 0.069157 6 6 0 -6.509973 0.088953 0.054878 7 1 0 -1.815665 -0.810522 -0.737710 8 1 0 -6.391336 -2.061021 -0.089530 9 1 0 -3.904668 -2.090749 -0.191850 10 6 0 -2.224641 -0.032454 -0.068310 11 6 0 -3.735883 2.630067 0.008471 12 1 0 -6.330994 2.226828 0.161444 13 1 0 -7.595674 0.089940 0.125783 14 1 0 -3.799231 3.142747 0.980730 15 8 0 -0.323181 1.563664 0.710993 16 8 0 -2.363466 2.658685 -0.392528 17 16 0 -1.279933 1.512005 -0.412215 18 1 0 -1.954873 -0.364258 0.978973 19 1 0 -4.199108 3.289989 -0.779451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386087 0.000000 3 C 2.434879 1.415135 0.000000 4 C 2.808657 2.431611 1.404154 0.000000 5 C 2.415041 2.787321 2.431059 1.411571 0.000000 6 C 1.403878 2.415850 2.810889 2.432884 1.386480 7 H 4.079496 2.718539 2.175499 3.398398 4.571595 8 H 1.088587 2.154645 3.424988 3.897180 3.396602 9 H 2.151219 1.088771 2.163744 3.413134 3.876076 10 C 3.764957 2.480661 1.482054 2.534741 3.811497 11 C 4.303564 3.843449 2.570909 1.498414 2.467498 12 H 3.403290 3.876456 3.414681 2.164260 1.089268 13 H 2.158548 3.397040 3.898828 3.422052 2.154645 14 H 4.843315 4.473092 3.266087 2.186603 2.881910 15 O 6.175320 4.998098 3.786462 4.139557 5.521985 16 O 5.144155 4.343782 2.937147 2.480871 3.731808 17 S 5.270229 4.140577 2.841719 3.145826 4.551939 18 H 4.080478 2.826555 2.097499 3.100303 4.280124 19 H 4.765769 4.492012 3.336477 2.160540 2.706337 6 7 8 9 10 6 C 0.000000 7 H 4.844975 0.000000 8 H 2.158081 4.787552 0.000000 9 H 3.405817 2.510155 2.488950 0.000000 10 C 4.288821 1.104874 4.634316 2.659761 0.000000 11 C 3.762312 4.010197 5.391414 4.728078 3.062478 12 H 2.147999 5.515630 4.295611 4.965214 4.692471 13 H 1.088014 5.913117 2.474554 4.298816 5.375932 14 H 4.187001 4.745092 5.911316 5.364284 3.696176 15 O 6.393876 3.156423 7.113486 5.195855 2.602010 16 O 4.898695 3.529112 6.212179 4.997269 2.714152 17 S 5.440274 2.405636 6.244765 4.462917 1.842851 18 H 4.669934 1.779194 4.868563 2.855398 1.131225 19 H 4.035199 4.743072 5.823672 5.420729 3.929742 11 12 13 14 15 11 C 0.000000 12 H 2.630704 0.000000 13 H 4.622120 2.483340 0.000000 14 H 1.100973 2.814242 4.946063 0.000000 15 O 3.643802 6.069235 7.443351 3.827425 0.000000 16 O 1.430087 4.029226 5.851760 2.044889 2.565072 17 S 2.731068 5.133545 6.496176 3.308547 1.476360 18 H 3.616608 5.150972 5.723011 3.962416 2.539904 19 H 1.127339 2.561353 4.753569 1.811027 4.497158 16 17 18 19 16 O 0.000000 17 S 1.577754 0.000000 18 H 3.344570 2.431319 0.000000 19 H 1.979352 3.437685 4.634885 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 3.031058 -0.959562 0.023459 2 6 0 1.754688 -1.496873 0.081885 3 6 0 0.615034 -0.658480 0.051993 4 6 0 0.789272 0.730545 -0.057085 5 6 0 2.095088 1.261235 -0.132884 6 6 0 3.202738 0.427732 -0.106216 7 1 0 -0.803772 -2.173195 0.704239 8 1 0 3.906516 -1.605352 0.062839 9 1 0 1.615938 -2.573202 0.169562 10 6 0 -0.717951 -1.305725 0.025361 11 6 0 -0.327038 1.729726 -0.084183 12 1 0 2.227974 2.337361 -0.236807 13 1 0 4.207437 0.838912 -0.178904 14 1 0 -0.459793 2.217347 -1.062315 15 8 0 -3.079976 -0.557136 -0.768939 16 8 0 -1.609240 1.241072 0.318709 17 16 0 -2.178029 -0.230185 0.353217 18 1 0 -0.839090 -1.726620 -1.017636 19 1 0 -0.150347 2.524643 0.695419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3830801 0.6755369 0.5479532 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 339.5940417475 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.015003 -0.001353 -0.005694 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.681412259826E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003032203 -0.000111818 0.001646301 2 6 0.004353571 0.002213290 -0.004263124 3 6 -0.000850691 0.003895221 0.001328823 4 6 -0.000196264 -0.003105100 -0.000600163 5 6 0.002842184 0.002008903 0.001778966 6 6 -0.002167015 -0.002728220 -0.001493711 7 1 -0.002143774 0.000433107 -0.000047057 8 1 0.000286206 -0.000770831 0.000134704 9 1 -0.000369249 -0.000514232 0.000475492 10 6 0.001234785 0.000421532 0.010481874 11 6 -0.000075358 0.002928425 -0.007279610 12 1 -0.000669737 0.000295781 -0.000573262 13 1 -0.000473992 0.000568434 -0.000091036 14 1 0.000919260 -0.001439086 0.003736812 15 8 -0.008956868 -0.000676125 -0.006718215 16 8 -0.024369542 0.021536032 -0.004165396 17 16 0.030178885 -0.024221128 0.007592506 18 1 0.002094337 0.000976397 -0.006440935 19 1 0.001395463 -0.001710581 0.004497030 ------------------------------------------------------------------- Cartesian Forces: Max 0.030178885 RMS 0.007418194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030024233 RMS 0.003529525 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= -5.70D-03 DEPred=-5.75D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 2.7341D+00 1.4387D+00 Trust test= 9.92D-01 RLast= 4.80D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00846 0.01415 0.01483 0.01553 0.01764 Eigenvalues --- 0.01810 0.02021 0.02099 0.02273 0.02369 Eigenvalues --- 0.03792 0.04606 0.05525 0.06574 0.07612 Eigenvalues --- 0.08035 0.10022 0.11961 0.12515 0.12798 Eigenvalues --- 0.13168 0.15855 0.15999 0.16003 0.16046 Eigenvalues --- 0.21313 0.21997 0.22687 0.23744 0.24334 Eigenvalues --- 0.24676 0.33565 0.33653 0.33682 0.33686 Eigenvalues --- 0.33828 0.35005 0.37010 0.37155 0.37430 Eigenvalues --- 0.38189 0.38923 0.40324 0.41278 0.42591 Eigenvalues --- 0.47880 0.48168 0.49257 0.55366 1.03868 Eigenvalues --- 1.09435 RFO step: Lambda=-3.11587549D-03 EMin= 8.45752752D-03 Quartic linear search produced a step of 0.17001. Iteration 1 RMS(Cart)= 0.03607709 RMS(Int)= 0.00134365 Iteration 2 RMS(Cart)= 0.00145024 RMS(Int)= 0.00021159 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00021159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61932 0.00298 0.00112 0.00626 0.00743 2.62675 R2 2.65295 -0.00017 -0.00133 -0.00134 -0.00256 2.65038 R3 2.05713 0.00051 -0.00092 0.00050 -0.00042 2.05671 R4 2.67422 -0.00098 -0.00045 -0.00318 -0.00369 2.67053 R5 2.05748 0.00023 -0.00015 0.00051 0.00037 2.05785 R6 2.65347 -0.00162 0.00004 -0.00807 -0.00818 2.64529 R7 2.80068 0.00096 0.00005 -0.00276 -0.00267 2.79800 R8 2.66748 0.00027 -0.00026 -0.00071 -0.00101 2.66647 R9 2.83159 0.00015 -0.00216 -0.00248 -0.00474 2.82685 R10 2.62007 0.00289 0.00087 0.00612 0.00705 2.62712 R11 2.05842 0.00053 0.00009 0.00127 0.00136 2.05978 R12 2.05605 0.00047 -0.00083 0.00032 -0.00052 2.05553 R13 2.08791 -0.00107 -0.00245 -0.00472 -0.00717 2.08074 R14 3.48248 -0.00332 -0.00590 0.02018 0.01438 3.49686 R15 2.13770 -0.00575 0.00294 -0.01538 -0.01244 2.12526 R16 2.08054 0.00258 -0.00238 0.00703 0.00465 2.08519 R17 2.70247 -0.00206 0.00085 -0.00398 -0.00319 2.69928 R18 2.13036 -0.00472 -0.00024 -0.01135 -0.01160 2.11876 R19 2.78992 -0.01094 0.00314 -0.00654 -0.00340 2.78652 R20 2.98152 0.03002 0.00169 0.03492 0.03664 3.01816 A1 2.09390 -0.00071 -0.00039 -0.00134 -0.00174 2.09216 A2 2.10490 -0.00029 0.00026 -0.00357 -0.00333 2.10157 A3 2.08429 0.00100 0.00019 0.00496 0.00513 2.08942 A4 2.10719 0.00128 0.00034 0.00282 0.00296 2.11014 A5 2.09897 -0.00123 -0.00206 -0.00625 -0.00829 2.09069 A6 2.07687 -0.00004 0.00176 0.00369 0.00548 2.08235 A7 2.08033 -0.00049 0.00035 -0.00135 -0.00103 2.07931 A8 2.05553 -0.00358 -0.00286 -0.00431 -0.00673 2.04881 A9 2.14388 0.00407 0.00250 0.00638 0.00842 2.15231 A10 2.08388 0.00058 -0.00105 0.00293 0.00192 2.08581 A11 2.17560 0.00051 0.00484 -0.00637 -0.00209 2.17351 A12 2.02362 -0.00109 -0.00379 0.00338 0.00009 2.02371 A13 2.10830 0.00064 0.00105 0.00080 0.00166 2.10996 A14 2.08220 0.00012 0.00089 0.00391 0.00483 2.08702 A15 2.09242 -0.00075 -0.00189 -0.00438 -0.00624 2.08617 A16 2.09225 -0.00128 -0.00037 -0.00342 -0.00378 2.08848 A17 2.08581 0.00121 0.00012 0.00558 0.00569 2.09151 A18 2.10510 0.00006 0.00027 -0.00217 -0.00191 2.10319 A19 1.98417 -0.00178 -0.00336 -0.01389 -0.01698 1.96719 A20 2.04263 0.00085 -0.00878 -0.00439 -0.01354 2.02909 A21 1.84978 0.00243 -0.00070 0.02966 0.02904 1.87882 A22 1.86228 -0.00016 0.01034 -0.00456 0.00550 1.86777 A23 1.84012 -0.00051 -0.00200 -0.00348 -0.00561 1.83451 A24 1.87165 -0.00091 0.00540 -0.00228 0.00318 1.87483 A25 1.98366 -0.00207 -0.00092 -0.01560 -0.01671 1.96695 A26 2.02084 0.00028 -0.00727 -0.00157 -0.00973 2.01111 A27 1.91870 0.00102 0.00946 0.01189 0.02164 1.94033 A28 1.86870 0.00058 -0.00019 -0.00197 -0.00218 1.86652 A29 1.89756 0.00065 0.00147 0.00727 0.00867 1.90623 A30 1.75854 -0.00019 -0.00204 0.00278 0.00101 1.75954 A31 2.27578 -0.00291 -0.00287 -0.00364 -0.00702 2.26876 A32 1.79216 -0.00149 0.01861 -0.02519 -0.00693 1.78523 A33 1.82835 -0.00319 0.00733 -0.01548 -0.00876 1.81959 A34 1.99339 0.00099 -0.03493 -0.03570 -0.07099 1.92240 D1 -0.03279 0.00054 -0.00305 0.01748 0.01439 -0.01840 D2 3.12786 -0.00020 -0.00494 0.00105 -0.00387 3.12399 D3 3.12422 0.00034 -0.00582 0.01407 0.00824 3.13247 D4 0.00169 -0.00040 -0.00771 -0.00236 -0.01002 -0.00833 D5 0.03565 -0.00049 0.00497 -0.01046 -0.00546 0.03019 D6 -3.11237 -0.00029 0.00729 -0.01056 -0.00324 -3.11560 D7 -3.12118 -0.00031 0.00771 -0.00717 0.00057 -3.12061 D8 0.01399 -0.00011 0.01003 -0.00726 0.00279 0.01678 D9 0.01563 -0.00070 -0.00049 -0.02463 -0.02511 -0.00949 D10 3.07076 -0.00048 -0.00042 -0.01527 -0.01585 3.05490 D11 3.13840 0.00003 0.00131 -0.00851 -0.00709 3.13132 D12 -0.08966 0.00024 0.00139 0.00084 0.00218 -0.08748 D13 -0.00135 0.00075 0.00211 0.02445 0.02657 0.02523 D14 -3.12905 0.00038 0.00226 0.02996 0.03220 -3.09685 D15 -3.05187 0.00094 0.00231 0.01518 0.01755 -3.03432 D16 0.10361 0.00057 0.00247 0.02069 0.02318 0.12678 D17 0.73191 -0.00062 -0.01097 -0.03703 -0.04819 0.68373 D18 2.91670 -0.00174 -0.00717 -0.06048 -0.06753 2.84917 D19 -1.28103 -0.00057 -0.00626 -0.04394 -0.05019 -1.33122 D20 -2.49952 -0.00066 -0.01102 -0.02775 -0.03905 -2.53857 D21 -0.31474 -0.00178 -0.00722 -0.05120 -0.05839 -0.37313 D22 1.77072 -0.00061 -0.00631 -0.03466 -0.04105 1.72967 D23 0.00452 -0.00067 -0.00018 -0.01784 -0.01808 -0.01356 D24 3.12116 0.00006 0.00178 -0.00261 -0.00080 3.12036 D25 3.13341 -0.00032 -0.00026 -0.02296 -0.02325 3.11016 D26 -0.03314 0.00041 0.00171 -0.00773 -0.00597 -0.03911 D27 -1.92881 0.00190 0.01557 0.05420 0.06987 -1.85894 D28 0.24545 0.00112 0.00778 0.03620 0.04432 0.28978 D29 2.22307 0.00174 0.00758 0.04688 0.05440 2.27747 D30 1.22623 0.00153 0.01571 0.05955 0.07530 1.30154 D31 -2.88268 0.00075 0.00791 0.04154 0.04975 -2.83293 D32 -0.90507 0.00138 0.00771 0.05222 0.05983 -0.84524 D33 -0.02158 0.00052 -0.00337 0.01061 0.00725 -0.01433 D34 3.12651 0.00031 -0.00571 0.01068 0.00498 3.13149 D35 -3.13807 -0.00023 -0.00541 -0.00482 -0.01019 3.13493 D36 0.01002 -0.00044 -0.00775 -0.00475 -0.01245 -0.00243 D37 2.27114 -0.00009 -0.02490 -0.03109 -0.05598 2.21516 D38 0.18366 0.00075 0.00304 0.02577 0.02836 0.21202 D39 -1.76748 -0.00201 -0.02696 -0.05771 -0.08475 -1.85222 D40 2.42823 -0.00116 0.00098 -0.00085 -0.00041 2.42781 D41 0.19739 -0.00308 -0.02263 -0.06483 -0.08716 0.11023 D42 -1.89010 -0.00223 0.00531 -0.00796 -0.00282 -1.89292 D43 -0.38522 0.00021 -0.01172 -0.06120 -0.07269 -0.45791 D44 1.84730 -0.00187 -0.01907 -0.08512 -0.10402 1.74328 D45 -2.45346 -0.00103 -0.01837 -0.07664 -0.09480 -2.54826 D46 0.16810 -0.00079 0.00675 0.02834 0.03510 0.20320 D47 -1.77891 0.00240 -0.00551 0.08384 0.07811 -1.70080 Item Value Threshold Converged? Maximum Force 0.030024 0.000450 NO RMS Force 0.003530 0.000300 NO Maximum Displacement 0.138644 0.001800 NO RMS Displacement 0.036396 0.001200 NO Predicted change in Energy=-1.890678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.827072 -1.128627 -0.075418 2 6 0 -4.438250 -1.140737 -0.131792 3 6 0 -3.699531 0.063163 -0.086966 4 6 0 -4.384891 1.280333 0.004087 5 6 0 -5.793874 1.280569 0.080136 6 6 0 -6.510520 0.089697 0.049694 7 1 0 -1.835006 -0.850411 -0.680690 8 1 0 -6.388369 -2.060066 -0.119098 9 1 0 -3.908337 -2.088653 -0.212359 10 6 0 -2.223622 -0.044746 -0.038615 11 6 0 -3.729106 2.624834 0.004318 12 1 0 -6.327608 2.226571 0.171140 13 1 0 -7.596080 0.096658 0.118176 14 1 0 -3.732535 3.100072 1.000161 15 8 0 -0.385828 1.637031 0.705676 16 8 0 -2.378859 2.643709 -0.461299 17 16 0 -1.276449 1.488048 -0.460056 18 1 0 -1.937463 -0.340250 1.008098 19 1 0 -4.216133 3.313071 -0.734753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390018 0.000000 3 C 2.438632 1.413184 0.000000 4 C 2.808789 2.425466 1.399825 0.000000 5 C 2.414441 2.783047 2.428224 1.411034 0.000000 6 C 1.402522 2.416859 2.814433 2.436800 1.390210 7 H 4.047265 2.676277 2.159533 3.392772 4.559887 8 H 1.088365 2.155989 3.426219 3.897096 3.398964 9 H 2.149871 1.088965 2.165556 3.409401 3.872009 10 C 3.763111 2.472743 1.480639 2.535496 3.810152 11 C 4.300731 3.834180 2.563468 1.495907 2.464967 12 H 3.401277 3.873010 3.413758 2.167354 1.089988 13 H 2.160600 3.400812 3.902089 3.424301 2.156626 14 H 4.840027 4.445651 3.225795 2.174669 2.899338 15 O 6.153544 4.983921 3.753128 4.075777 5.455760 16 O 5.125388 4.321076 2.922930 2.469725 3.716669 17 S 5.263373 4.124954 2.835634 3.149759 4.554336 18 H 4.113952 2.862528 2.113479 3.102294 4.284865 19 H 4.770591 4.499923 3.353865 2.169422 2.698958 6 7 8 9 10 6 C 0.000000 7 H 4.824696 0.000000 8 H 2.159836 4.744656 0.000000 9 H 3.403709 2.459935 2.481949 0.000000 10 C 4.289915 1.101081 4.627430 2.654432 0.000000 11 C 3.763674 4.016738 5.388431 4.721867 3.065124 12 H 2.148124 5.511525 4.296881 4.961966 4.695272 13 H 1.087741 5.892801 2.483208 4.299336 5.376605 14 H 4.205109 4.693847 5.910433 5.331415 3.639472 15 O 6.351094 3.195230 7.097835 5.208798 2.599967 16 O 4.884128 3.542991 6.190215 4.979611 2.725904 17 S 5.441573 2.414344 6.231940 4.447581 1.850461 18 H 4.692146 1.767135 4.902948 2.903580 1.124641 19 H 4.033573 4.796590 5.828228 5.435647 3.966062 11 12 13 14 15 11 C 0.000000 12 H 2.634133 0.000000 13 H 4.621485 2.479588 0.000000 14 H 1.103434 2.860889 4.972461 0.000000 15 O 3.556004 5.994834 7.396326 3.664377 0.000000 16 O 1.428399 4.020771 5.834608 2.043667 2.519405 17 S 2.742891 5.143737 6.496772 3.280734 1.474562 18 H 3.606838 5.153876 5.744806 3.880485 2.531535 19 H 1.121201 2.541545 4.743083 1.813605 4.422124 16 17 18 19 16 O 0.000000 17 S 1.597142 0.000000 18 H 3.355290 2.436203 0.000000 19 H 1.974437 3.471010 4.645064 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 3.031846 -0.943588 0.039227 2 6 0 1.753146 -1.486303 0.089591 3 6 0 0.610065 -0.657595 0.028790 4 6 0 0.777724 0.728488 -0.072085 5 6 0 2.079755 1.267800 -0.141908 6 6 0 3.197574 0.442554 -0.095726 7 1 0 -0.767169 -2.210871 0.623888 8 1 0 3.906699 -1.588596 0.095222 9 1 0 1.626040 -2.564219 0.177824 10 6 0 -0.711539 -1.323002 -0.024937 11 6 0 -0.342960 1.719197 -0.089413 12 1 0 2.211208 2.345328 -0.240540 13 1 0 4.198216 0.864253 -0.159482 14 1 0 -0.513711 2.151454 -1.090195 15 8 0 -3.047193 -0.479520 -0.795059 16 8 0 -1.601220 1.223178 0.370011 17 16 0 -2.176923 -0.266584 0.376104 18 1 0 -0.854190 -1.714010 -1.069724 19 1 0 -0.162675 2.547432 0.644492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3833436 0.6787293 0.5522194 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 339.9732819711 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005633 0.000133 -0.001416 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.706649875809E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-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 -0.000080699 0.000099712 0.000561433 2 6 0.000097534 0.000077622 -0.001939269 3 6 0.000033478 -0.000558941 0.001584208 4 6 -0.004466772 -0.000201125 -0.001459431 5 6 0.000294520 -0.000145188 0.000085152 6 6 -0.000042532 -0.000310134 -0.000606788 7 1 -0.000065616 -0.000921841 -0.001304686 8 1 0.000135344 -0.000562046 0.000145165 9 1 -0.000107759 -0.000199508 0.000173477 10 6 0.003515432 0.004609214 0.004403685 11 6 0.003578832 0.002038147 -0.002053404 12 1 0.000011833 0.000092970 -0.000221696 13 1 -0.000353489 0.000363689 -0.000062303 14 1 0.000739731 -0.000465386 0.002945301 15 8 -0.003323957 -0.001998792 -0.006552862 16 8 -0.019220027 0.018113588 -0.008588161 17 16 0.018196993 -0.020017175 0.013947376 18 1 0.000813968 0.001200536 -0.003978056 19 1 0.000243185 -0.001215342 0.002920859 ------------------------------------------------------------------- Cartesian Forces: Max 0.020017175 RMS 0.005773738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023768280 RMS 0.002778911 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 11 12 DE= -2.52D-03 DEPred=-1.89D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 2.7341D+00 9.6735D-01 Trust test= 1.33D+00 RLast= 3.22D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00854 0.01298 0.01440 0.01541 0.01758 Eigenvalues --- 0.01811 0.02026 0.02105 0.02272 0.02351 Eigenvalues --- 0.03542 0.04205 0.06284 0.06662 0.07619 Eigenvalues --- 0.08009 0.10222 0.11445 0.12402 0.12672 Eigenvalues --- 0.13979 0.15861 0.16000 0.16008 0.16025 Eigenvalues --- 0.21914 0.21999 0.22683 0.23405 0.24241 Eigenvalues --- 0.24581 0.33194 0.33653 0.33680 0.33685 Eigenvalues --- 0.33720 0.34470 0.35877 0.37055 0.37258 Eigenvalues --- 0.37775 0.39015 0.40769 0.41332 0.42515 Eigenvalues --- 0.46690 0.48092 0.48486 0.55330 0.83235 Eigenvalues --- 1.04072 RFO step: Lambda=-3.07877838D-03 EMin= 8.53769326D-03 Quartic linear search produced a step of 0.82588. Iteration 1 RMS(Cart)= 0.04906405 RMS(Int)= 0.00232174 Iteration 2 RMS(Cart)= 0.00238999 RMS(Int)= 0.00059060 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00059057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62675 0.00017 0.00614 0.00376 0.01003 2.63679 R2 2.65038 0.00035 -0.00212 -0.00125 -0.00313 2.64725 R3 2.05671 0.00041 -0.00035 -0.00013 -0.00047 2.05624 R4 2.67053 0.00036 -0.00305 0.00183 -0.00131 2.66922 R5 2.05785 0.00011 0.00030 0.00060 0.00090 2.05875 R6 2.64529 0.00203 -0.00676 0.00458 -0.00231 2.64298 R7 2.79800 0.00226 -0.00221 0.00684 0.00507 2.80308 R8 2.66647 -0.00015 -0.00084 -0.00175 -0.00272 2.66374 R9 2.82685 0.00261 -0.00391 0.00603 0.00178 2.82863 R10 2.62712 0.00032 0.00582 0.00384 0.00976 2.63688 R11 2.05978 0.00006 0.00112 0.00045 0.00157 2.06135 R12 2.05553 0.00035 -0.00043 -0.00035 -0.00077 2.05476 R13 2.08074 0.00141 -0.00592 0.00471 -0.00121 2.07953 R14 3.49686 -0.00596 0.01188 -0.00156 0.01073 3.50760 R15 2.12526 -0.00381 -0.01028 -0.01724 -0.02751 2.09775 R16 2.08519 0.00246 0.00384 0.00951 0.01335 2.09854 R17 2.69928 -0.00105 -0.00263 -0.00262 -0.00577 2.69351 R18 2.11876 -0.00278 -0.00958 -0.01638 -0.02596 2.09280 R19 2.78652 -0.00739 -0.00281 -0.01643 -0.01923 2.76729 R20 3.01816 0.02377 0.03026 0.04844 0.07849 3.09665 A1 2.09216 0.00004 -0.00143 -0.00006 -0.00144 2.09072 A2 2.10157 -0.00043 -0.00275 -0.00481 -0.00763 2.09394 A3 2.08942 0.00038 0.00424 0.00493 0.00910 2.09852 A4 2.11014 0.00040 0.00244 0.00123 0.00320 2.11334 A5 2.09069 -0.00040 -0.00684 -0.00723 -0.01416 2.07653 A6 2.08235 0.00000 0.00453 0.00602 0.01046 2.09281 A7 2.07931 -0.00063 -0.00085 -0.00232 -0.00345 2.07586 A8 2.04881 -0.00118 -0.00556 -0.00538 -0.01029 2.03851 A9 2.15231 0.00182 0.00696 0.00965 0.01565 2.16795 A10 2.08581 -0.00002 0.00159 0.00052 0.00232 2.08813 A11 2.17351 -0.00033 -0.00172 -0.00595 -0.00917 2.16435 A12 2.02371 0.00035 0.00007 0.00569 0.00697 2.03068 A13 2.10996 0.00024 0.00137 0.00118 0.00204 2.11201 A14 2.08702 -0.00018 0.00399 0.00211 0.00608 2.09311 A15 2.08617 -0.00006 -0.00516 -0.00318 -0.00834 2.07783 A16 2.08848 -0.00003 -0.00312 -0.00056 -0.00365 2.08483 A17 2.09151 0.00038 0.00470 0.00470 0.00937 2.10088 A18 2.10319 -0.00035 -0.00157 -0.00412 -0.00573 2.09747 A19 1.96719 -0.00106 -0.01402 -0.02447 -0.03821 1.92898 A20 2.02909 0.00169 -0.01119 -0.00487 -0.01663 2.01246 A21 1.87882 0.00111 0.02399 0.03148 0.05527 1.93409 A22 1.86777 -0.00063 0.00454 0.00241 0.00583 1.87360 A23 1.83451 0.00009 -0.00463 -0.00506 -0.00910 1.82540 A24 1.87483 -0.00137 0.00263 0.00140 0.00395 1.87879 A25 1.96695 -0.00075 -0.01380 -0.01495 -0.02867 1.93829 A26 2.01111 0.00111 -0.00804 -0.00227 -0.01339 1.99772 A27 1.94033 -0.00073 0.01787 0.00910 0.02791 1.96824 A28 1.86652 0.00019 -0.00180 -0.00073 -0.00208 1.86444 A29 1.90623 0.00040 0.00716 0.00500 0.01220 1.91844 A30 1.75954 -0.00013 0.00083 0.00635 0.00774 1.76729 A31 2.26876 -0.00441 -0.00579 -0.01821 -0.02593 2.24283 A32 1.78523 0.00039 -0.00572 0.03132 0.02464 1.80987 A33 1.81959 -0.00045 -0.00723 0.00154 -0.00711 1.81248 A34 1.92240 0.00249 -0.05863 0.05740 -0.00078 1.92162 D1 -0.01840 0.00027 0.01188 0.01488 0.02665 0.00826 D2 3.12399 -0.00011 -0.00320 -0.00505 -0.00819 3.11580 D3 3.13247 0.00024 0.00681 0.00789 0.01476 -3.13596 D4 -0.00833 -0.00014 -0.00827 -0.01204 -0.02009 -0.02842 D5 0.03019 -0.00016 -0.00451 -0.01030 -0.01464 0.01556 D6 -3.11560 -0.00011 -0.00267 -0.00352 -0.00603 -3.12163 D7 -3.12061 -0.00014 0.00047 -0.00342 -0.00280 -3.12340 D8 0.01678 -0.00009 0.00231 0.00337 0.00581 0.02260 D9 -0.00949 -0.00041 -0.02074 -0.01700 -0.03768 -0.04716 D10 3.05490 -0.00027 -0.01309 0.01062 -0.00316 3.05175 D11 3.13132 -0.00003 -0.00585 0.00282 -0.00252 3.12879 D12 -0.08748 0.00011 0.00180 0.03044 0.03200 -0.05548 D13 0.02523 0.00045 0.02195 0.01449 0.03653 0.06176 D14 -3.09685 0.00029 0.02659 -0.00196 0.02471 -3.07214 D15 -3.03432 0.00045 0.01450 -0.01412 0.00056 -3.03376 D16 0.12678 0.00029 0.01914 -0.03057 -0.01126 0.11552 D17 0.68373 -0.00012 -0.03980 -0.00129 -0.04185 0.64188 D18 2.84917 -0.00052 -0.05577 -0.02352 -0.07884 2.77033 D19 -1.33122 -0.00034 -0.04145 -0.00100 -0.04221 -1.37343 D20 -2.53857 -0.00010 -0.03225 0.02696 -0.00631 -2.54488 D21 -0.37313 -0.00050 -0.04823 0.00474 -0.04330 -0.41644 D22 1.72967 -0.00032 -0.03390 0.02725 -0.00667 1.72299 D23 -0.01356 -0.00036 -0.01494 -0.01035 -0.02553 -0.03909 D24 3.12036 -0.00002 -0.00066 0.00626 0.00567 3.12603 D25 3.11016 -0.00022 -0.01921 0.00460 -0.01477 3.09539 D26 -0.03911 0.00012 -0.00493 0.02121 0.01643 -0.02268 D27 -1.85894 0.00095 0.05771 0.07803 0.13597 -1.72297 D28 0.28978 0.00148 0.03661 0.06271 0.10006 0.38984 D29 2.27747 0.00152 0.04493 0.07562 0.12055 2.39802 D30 1.30154 0.00079 0.06219 0.06215 0.12455 1.42608 D31 -2.83293 0.00132 0.04109 0.04683 0.08864 -2.74429 D32 -0.84524 0.00136 0.04941 0.05974 0.10913 -0.73611 D33 -0.01433 0.00021 0.00598 0.00809 0.01412 -0.00021 D34 3.13149 0.00016 0.00411 0.00124 0.00549 3.13698 D35 3.13493 -0.00013 -0.00841 -0.00853 -0.01687 3.11806 D36 -0.00243 -0.00018 -0.01028 -0.01539 -0.02550 -0.02793 D37 2.21516 0.00166 -0.04623 0.06522 0.01836 2.23352 D38 0.21202 -0.00104 0.02342 -0.00990 0.01241 0.22442 D39 -1.85222 0.00097 -0.06999 0.03065 -0.03950 -1.89172 D40 2.42781 -0.00173 -0.00034 -0.04448 -0.04545 2.38236 D41 0.11023 0.00015 -0.07198 0.02663 -0.04538 0.06485 D42 -1.89292 -0.00255 -0.00233 -0.04850 -0.05133 -1.94425 D43 -0.45791 -0.00150 -0.06004 -0.06896 -0.12843 -0.58634 D44 1.74328 -0.00153 -0.08591 -0.09091 -0.17658 1.56671 D45 -2.54826 -0.00108 -0.07829 -0.08299 -0.16057 -2.70883 D46 0.20320 0.00156 0.02899 0.04231 0.07095 0.27415 D47 -1.70080 0.00035 0.06451 -0.01673 0.04666 -1.65414 Item Value Threshold Converged? Maximum Force 0.023768 0.000450 NO RMS Force 0.002779 0.000300 NO Maximum Displacement 0.187724 0.001800 NO RMS Displacement 0.049261 0.001200 NO Predicted change in Energy=-2.405472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.830102 -1.127672 -0.091069 2 6 0 -4.435381 -1.132181 -0.131923 3 6 0 -3.699543 0.070857 -0.052080 4 6 0 -4.391684 1.284492 0.012159 5 6 0 -5.800014 1.281548 0.071725 6 6 0 -6.519168 0.086845 0.021013 7 1 0 -1.875875 -0.882705 -0.618364 8 1 0 -6.378683 -2.065610 -0.148718 9 1 0 -3.912293 -2.085761 -0.194740 10 6 0 -2.222762 -0.051612 0.014030 11 6 0 -3.729481 2.626892 0.013181 12 1 0 -6.343921 2.224860 0.136638 13 1 0 -7.605208 0.100048 0.072349 14 1 0 -3.643485 3.028562 1.044916 15 8 0 -0.364727 1.694539 0.626938 16 8 0 -2.417892 2.638415 -0.544680 17 16 0 -1.277506 1.462718 -0.494452 18 1 0 -1.895056 -0.324499 1.038933 19 1 0 -4.246753 3.360532 -0.635413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395327 0.000000 3 C 2.444847 1.412492 0.000000 4 C 2.810381 2.421359 1.398605 0.000000 5 C 2.414901 2.780249 2.427567 1.409593 0.000000 6 C 1.400866 2.419005 2.820618 2.441440 1.395375 7 H 3.996744 2.617237 2.134414 3.379881 4.534212 8 H 1.088114 2.155922 3.428065 3.898363 3.403957 9 H 2.146316 1.089441 2.171778 3.410459 3.869530 10 C 3.765880 2.466701 1.483324 2.547430 3.818033 11 C 4.303514 3.827529 2.557043 1.496847 2.469916 12 H 3.399314 3.870966 3.415857 2.170488 1.090819 13 H 2.164487 3.407040 3.907756 3.425386 2.157468 14 H 4.831774 4.395888 3.155085 2.160595 2.941050 15 O 6.192797 5.013625 3.770730 4.094200 5.479158 16 O 5.102191 4.296280 2.911638 2.457444 3.695916 17 S 5.253472 4.103303 2.828291 3.160146 4.561410 18 H 4.172119 2.911443 2.145411 3.142653 4.331694 19 H 4.790332 4.524771 3.385510 2.179518 2.689766 6 7 8 9 10 6 C 0.000000 7 H 4.786335 0.000000 8 H 2.163702 4.679222 0.000000 9 H 3.400377 2.402873 2.466902 0.000000 10 C 4.298642 1.100441 4.621078 2.652520 0.000000 11 C 3.772832 4.018952 5.391110 4.720779 3.073205 12 H 2.148300 5.494582 4.300090 4.960250 4.709704 13 H 1.087332 5.853900 2.498662 4.299619 5.384898 14 H 4.239296 4.603146 5.903953 5.269280 3.545229 15 O 6.389756 3.236747 7.134987 5.248910 2.622402 16 O 4.863228 3.563355 6.162184 4.967246 2.754356 17 S 5.443689 2.423718 6.212137 4.429857 1.856141 18 H 4.752660 1.748884 4.954281 2.948430 1.110083 19 H 4.038786 4.860701 5.850215 5.474319 4.020080 11 12 13 14 15 11 C 0.000000 12 H 2.648050 0.000000 13 H 4.627062 2.471802 0.000000 14 H 1.110501 2.960281 5.021686 0.000000 15 O 3.545075 6.022657 7.434685 3.564348 0.000000 16 O 1.425345 4.006111 5.807950 2.044776 2.545403 17 S 2.761372 5.162141 6.497533 3.227906 1.464385 18 H 3.623257 5.206320 5.806923 3.781541 2.566742 19 H 1.107462 2.506776 4.734015 1.815942 4.408990 16 17 18 19 16 O 0.000000 17 S 1.638678 0.000000 18 H 3.400007 2.434498 0.000000 19 H 1.968355 3.526754 4.681172 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 3.030397 -0.946976 0.061713 2 6 0 1.742564 -1.483163 0.092165 3 6 0 0.604436 -0.653496 -0.014842 4 6 0 0.781774 0.731461 -0.095713 5 6 0 2.085287 1.265700 -0.144638 6 6 0 3.205217 0.436963 -0.067031 7 1 0 -0.724848 -2.223284 0.554800 8 1 0 3.894587 -1.603470 0.140353 9 1 0 1.622226 -2.563265 0.168204 10 6 0 -0.712734 -1.331500 -0.089827 11 6 0 -0.342581 1.719119 -0.125869 12 1 0 2.228814 2.344234 -0.222431 13 1 0 4.204595 0.863169 -0.110438 14 1 0 -0.561115 2.043267 -1.165284 15 8 0 -3.087919 -0.435789 -0.748001 16 8 0 -1.566845 1.236609 0.421827 17 16 0 -2.171345 -0.286030 0.384203 18 1 0 -0.897284 -1.722926 -1.112085 19 1 0 -0.153498 2.603542 0.513282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3811327 0.6770872 0.5509063 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 339.6732062623 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001469 -0.001267 0.001332 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734018423991E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 0.003385549 0.000998695 -0.001192364 2 6 -0.004148371 -0.000724303 0.002310220 3 6 0.000637124 -0.004703217 0.001155678 4 6 -0.006278772 0.001796617 -0.001179807 5 6 -0.001969682 -0.002605747 -0.003079010 6 6 0.002783232 0.002239355 0.001152948 7 1 0.002930682 -0.001385694 -0.002250305 8 1 -0.000336503 -0.000128210 0.000214715 9 1 0.000534369 0.000613417 -0.000550970 10 6 0.002534173 0.009279135 -0.003102460 11 6 0.008468402 -0.002394545 0.007886285 12 1 0.000888882 -0.000117697 0.000524917 13 1 -0.000271012 -0.000177515 -0.000207329 14 1 -0.000342197 0.000447660 0.000398713 15 8 -0.000911786 -0.001650076 -0.000850093 16 8 -0.006549927 0.006710528 -0.009378905 17 16 0.002165266 -0.010197032 0.007077029 18 1 -0.001278372 0.000725202 0.001469393 19 1 -0.002241056 0.001273426 -0.000398654 ------------------------------------------------------------------- Cartesian Forces: Max 0.010197032 RMS 0.003625816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007987862 RMS 0.001663253 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= -2.74D-03 DEPred=-2.41D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 2.7341D+00 1.3618D+00 Trust test= 1.14D+00 RLast= 4.54D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01330 0.01438 0.01567 0.01752 Eigenvalues --- 0.01815 0.02018 0.02104 0.02271 0.02369 Eigenvalues --- 0.03999 0.04608 0.06104 0.06781 0.07699 Eigenvalues --- 0.08054 0.10498 0.12280 0.12368 0.12745 Eigenvalues --- 0.14014 0.15977 0.15999 0.16000 0.16047 Eigenvalues --- 0.21991 0.22012 0.22533 0.22963 0.24465 Eigenvalues --- 0.24780 0.33435 0.33653 0.33683 0.33687 Eigenvalues --- 0.33712 0.34612 0.36131 0.37073 0.37313 Eigenvalues --- 0.38081 0.39230 0.41179 0.41448 0.42453 Eigenvalues --- 0.47720 0.48098 0.48637 0.54793 0.74415 Eigenvalues --- 1.04071 RFO step: Lambda=-2.66811858D-03 EMin= 5.14472593D-03 Quartic linear search produced a step of 0.36916. Iteration 1 RMS(Cart)= 0.05965932 RMS(Int)= 0.00430873 Iteration 2 RMS(Cart)= 0.00440459 RMS(Int)= 0.00128756 Iteration 3 RMS(Cart)= 0.00002291 RMS(Int)= 0.00128738 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00128738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 -0.00323 0.00370 -0.00500 -0.00099 2.63579 R2 2.64725 -0.00006 -0.00116 0.00170 0.00104 2.64829 R3 2.05624 0.00027 -0.00018 0.00222 0.00204 2.05828 R4 2.66922 -0.00049 -0.00048 -0.00414 -0.00482 2.66441 R5 2.05875 -0.00025 0.00033 -0.00047 -0.00014 2.05860 R6 2.64298 0.00225 -0.00085 0.00258 0.00165 2.64463 R7 2.80308 0.00051 0.00187 0.00138 0.00435 2.80742 R8 2.66374 -0.00135 -0.00101 -0.00520 -0.00651 2.65723 R9 2.82863 0.00265 0.00066 0.00851 0.00850 2.83713 R10 2.63688 -0.00301 0.00360 -0.00436 -0.00057 2.63631 R11 2.06135 -0.00051 0.00058 -0.00107 -0.00049 2.06086 R12 2.05476 0.00026 -0.00028 0.00210 0.00182 2.05658 R13 2.07953 0.00326 -0.00045 0.00968 0.00924 2.08877 R14 3.50760 -0.00799 0.00396 -0.00919 -0.00449 3.50311 R15 2.09775 0.00080 -0.01016 -0.00436 -0.01452 2.08323 R16 2.09854 0.00051 0.00493 0.00536 0.01029 2.10883 R17 2.69351 0.00057 -0.00213 -0.00032 -0.00348 2.69003 R18 2.09280 0.00212 -0.00958 0.00241 -0.00718 2.08562 R19 2.76729 -0.00148 -0.00710 -0.00121 -0.00831 2.75898 R20 3.09665 0.00704 0.02898 0.02330 0.05162 3.14827 A1 2.09072 0.00058 -0.00053 0.00175 0.00143 2.09215 A2 2.09394 -0.00004 -0.00282 -0.00038 -0.00332 2.09062 A3 2.09852 -0.00053 0.00336 -0.00135 0.00189 2.10041 A4 2.11334 -0.00052 0.00118 -0.00346 -0.00285 2.11049 A5 2.07653 0.00104 -0.00523 0.00750 0.00245 2.07898 A6 2.09281 -0.00051 0.00386 -0.00388 0.00017 2.09298 A7 2.07586 -0.00019 -0.00127 0.00136 0.00003 2.07589 A8 2.03851 0.00186 -0.00380 0.01395 0.01195 2.05046 A9 2.16795 -0.00168 0.00578 -0.01563 -0.01182 2.15613 A10 2.08813 -0.00032 0.00086 0.00222 0.00380 2.09193 A11 2.16435 -0.00110 -0.00338 -0.01813 -0.02508 2.13927 A12 2.03068 0.00142 0.00257 0.01593 0.02131 2.05199 A13 2.11201 -0.00038 0.00075 -0.00402 -0.00404 2.10797 A14 2.09311 -0.00054 0.00225 -0.00343 -0.00088 2.09223 A15 2.07783 0.00093 -0.00308 0.00753 0.00475 2.08258 A16 2.08483 0.00085 -0.00135 0.00226 0.00102 2.08585 A17 2.10088 -0.00063 0.00346 -0.00144 0.00196 2.10284 A18 2.09747 -0.00023 -0.00211 -0.00080 -0.00298 2.09449 A19 1.92898 0.00115 -0.01411 0.01417 0.00087 1.92986 A20 2.01246 0.00289 -0.00614 0.00402 -0.00254 2.00992 A21 1.93409 -0.00220 0.02040 -0.00536 0.01427 1.94836 A22 1.87360 -0.00264 0.00215 -0.01839 -0.01633 1.85727 A23 1.82540 0.00087 -0.00336 0.00911 0.00584 1.83124 A24 1.87879 -0.00029 0.00146 -0.00366 -0.00241 1.87638 A25 1.93829 0.00061 -0.01058 0.00932 -0.00037 1.93791 A26 1.99772 0.00191 -0.00494 0.00333 -0.00842 1.98930 A27 1.96824 -0.00236 0.01030 -0.02416 -0.01190 1.95635 A28 1.86444 0.00045 -0.00077 0.01859 0.02046 1.88490 A29 1.91844 -0.00019 0.00451 -0.00407 0.00002 1.91846 A30 1.76729 -0.00042 0.00286 -0.00241 0.00174 1.76903 A31 2.24283 -0.00504 -0.00957 -0.05262 -0.06668 2.17616 A32 1.80987 -0.00099 0.00910 -0.00699 0.00124 1.81111 A33 1.81248 0.00175 -0.00263 0.00171 -0.00481 1.80767 A34 1.92162 0.00045 -0.00029 -0.05512 -0.05364 1.86798 D1 0.00826 -0.00033 0.00984 0.00138 0.01111 0.01936 D2 3.11580 0.00014 -0.00302 0.00705 0.00380 3.11960 D3 -3.13596 -0.00009 0.00545 0.00719 0.01269 -3.12327 D4 -0.02842 0.00038 -0.00742 0.01286 0.00538 -0.02304 D5 0.01556 0.00028 -0.00540 -0.00326 -0.00852 0.00704 D6 -3.12163 0.00011 -0.00222 -0.00762 -0.00974 -3.13137 D7 -3.12340 0.00003 -0.00103 -0.00909 -0.01010 -3.13350 D8 0.02260 -0.00013 0.00215 -0.01344 -0.01133 0.01127 D9 -0.04716 0.00039 -0.01391 0.00130 -0.01267 -0.05984 D10 3.05175 0.00010 -0.00117 -0.00692 -0.00888 3.04286 D11 3.12879 -0.00011 -0.00093 -0.00465 -0.00535 3.12345 D12 -0.05548 -0.00041 0.01181 -0.01286 -0.00156 -0.05704 D13 0.06176 -0.00034 0.01349 -0.00180 0.01204 0.07379 D14 -3.07214 -0.00036 0.00912 -0.00435 0.00534 -3.06681 D15 -3.03376 -0.00012 0.00021 0.00625 0.00736 -3.02640 D16 0.11552 -0.00014 -0.00416 0.00370 0.00066 0.11619 D17 0.64188 0.00046 -0.01545 -0.03791 -0.05340 0.58848 D18 2.77033 -0.00001 -0.02910 -0.04818 -0.07616 2.69417 D19 -1.37343 0.00002 -0.01558 -0.05436 -0.06977 -1.44320 D20 -2.54488 0.00020 -0.00233 -0.04609 -0.04906 -2.59395 D21 -0.41644 -0.00027 -0.01599 -0.05636 -0.07182 -0.48826 D22 1.72299 -0.00025 -0.00246 -0.06254 -0.06544 1.65755 D23 -0.03909 0.00028 -0.00942 0.00004 -0.00969 -0.04878 D24 3.12603 -0.00019 0.00209 -0.00455 -0.00253 3.12350 D25 3.09539 0.00029 -0.00545 0.00226 -0.00352 3.09187 D26 -0.02268 -0.00018 0.00607 -0.00234 0.00364 -0.01904 D27 -1.72297 -0.00031 0.05020 0.07303 0.12445 -1.59852 D28 0.38984 0.00213 0.03694 0.10700 0.14495 0.53479 D29 2.39802 0.00123 0.04450 0.08927 0.13346 2.53148 D30 1.42608 -0.00032 0.04598 0.07060 0.11796 1.54404 D31 -2.74429 0.00212 0.03272 0.10457 0.13847 -2.60583 D32 -0.73611 0.00122 0.04029 0.08685 0.12697 -0.60914 D33 -0.00021 -0.00022 0.00521 0.00261 0.00787 0.00766 D34 3.13698 -0.00005 0.00203 0.00696 0.00910 -3.13710 D35 3.11806 0.00023 -0.00623 0.00702 0.00067 3.11873 D36 -0.02793 0.00040 -0.00941 0.01137 0.00190 -0.02603 D37 2.23352 -0.00006 0.00678 -0.05278 -0.04762 2.18591 D38 0.22442 -0.00085 0.00458 0.00986 0.01242 0.23685 D39 -1.89172 0.00139 -0.01458 -0.04580 -0.06066 -1.95238 D40 2.38236 0.00060 -0.01678 0.01684 -0.00062 2.38175 D41 0.06485 0.00101 -0.01675 -0.04570 -0.06267 0.00219 D42 -1.94425 0.00022 -0.01895 0.01694 -0.00263 -1.94687 D43 -0.58634 -0.00273 -0.04741 -0.15747 -0.20333 -0.78967 D44 1.56671 -0.00035 -0.06519 -0.12948 -0.19419 1.37252 D45 -2.70883 -0.00058 -0.05928 -0.12830 -0.18584 -2.89467 D46 0.27415 0.00226 0.02619 0.09445 0.11820 0.39234 D47 -1.65414 0.00236 0.01723 0.12362 0.13938 -1.51475 Item Value Threshold Converged? Maximum Force 0.007988 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.273132 0.001800 NO RMS Displacement 0.061342 0.001200 NO Predicted change in Energy=-1.654824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.835648 -1.126659 -0.110495 2 6 0 -4.441186 -1.136938 -0.139547 3 6 0 -3.705528 0.061592 -0.038197 4 6 0 -4.396306 1.277315 0.019921 5 6 0 -5.801666 1.282429 0.066698 6 6 0 -6.522580 0.090063 -0.002404 7 1 0 -1.863678 -0.907475 -0.539577 8 1 0 -6.385033 -2.065070 -0.172982 9 1 0 -3.919338 -2.091072 -0.202969 10 6 0 -2.226647 -0.047252 0.052049 11 6 0 -3.695741 2.605113 0.033861 12 1 0 -6.339680 2.228983 0.129079 13 1 0 -7.610206 0.108969 0.030716 14 1 0 -3.498950 2.943202 1.078995 15 8 0 -0.439632 1.791339 0.583541 16 8 0 -2.459330 2.614283 -0.671520 17 16 0 -1.289186 1.434756 -0.549009 18 1 0 -1.896450 -0.252612 1.083592 19 1 0 -4.262749 3.379299 -0.511310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394802 0.000000 3 C 2.440200 1.409943 0.000000 4 C 2.804960 2.419931 1.399476 0.000000 5 C 2.415834 2.783304 2.428011 1.406148 0.000000 6 C 1.401417 2.420029 2.817423 2.435387 1.395073 7 H 4.001086 2.618439 2.140767 3.391245 4.546536 8 H 1.089195 2.154318 3.423537 3.894071 3.406393 9 H 2.147297 1.089366 2.169522 3.409283 3.872517 10 C 3.770468 2.475542 1.485625 2.542229 3.814319 11 C 4.304202 3.819516 2.544560 1.501343 2.487065 12 H 3.401731 3.873740 3.415307 2.166631 1.090558 13 H 2.166974 3.409393 3.905574 3.419694 2.156182 14 H 4.841364 4.361215 3.097494 2.168424 3.014202 15 O 6.173603 5.010998 3.747621 4.029535 5.410871 16 O 5.070395 4.275793 2.910384 2.453048 3.672875 17 S 5.236740 4.088566 2.825812 3.162698 4.556838 18 H 4.207978 2.958680 2.151720 3.117909 4.317538 19 H 4.789396 4.535024 3.397280 2.172183 2.664436 6 7 8 9 10 6 C 0.000000 7 H 4.794684 0.000000 8 H 2.166244 4.681566 0.000000 9 H 3.402123 2.395818 2.466014 0.000000 10 C 4.298472 1.105328 4.627570 2.665978 0.000000 11 C 3.783888 4.002943 5.393115 4.707466 3.032096 12 H 2.150749 5.506274 4.304904 4.962982 4.701512 13 H 1.088295 5.863529 2.503795 4.303173 5.385868 14 H 4.295598 4.485710 5.914365 5.211916 3.408252 15 O 6.343495 3.251599 7.126851 5.272577 2.618458 16 O 4.830052 3.574211 6.128297 4.948891 2.767934 17 S 5.430965 2.411675 6.193370 4.412359 1.853767 18 H 4.764230 1.750598 5.001136 3.021134 1.102399 19 H 4.023045 4.912511 5.853179 5.489806 4.025461 11 12 13 14 15 11 C 0.000000 12 H 2.672256 0.000000 13 H 4.642605 2.473535 0.000000 14 H 1.115947 3.079317 5.102371 0.000000 15 O 3.400974 5.933686 7.386008 3.306310 0.000000 16 O 1.423502 3.980769 5.770724 2.062353 2.516266 17 S 2.738791 5.157333 6.484527 3.131910 1.459988 18 H 3.536379 5.178002 5.821194 3.575088 2.559317 19 H 1.103663 2.459057 4.711085 1.817317 4.282118 16 17 18 19 16 O 0.000000 17 S 1.665991 0.000000 18 H 3.408275 2.425153 0.000000 19 H 1.965512 3.553132 4.618859 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 3.031488 -0.923291 0.082077 2 6 0 1.750504 -1.475077 0.091258 3 6 0 0.609021 -0.658846 -0.045576 4 6 0 0.773740 0.728961 -0.119013 5 6 0 2.067150 1.279989 -0.145649 6 6 0 3.193344 0.463261 -0.041393 7 1 0 -0.721270 -2.261446 0.449280 8 1 0 3.901083 -1.572960 0.171969 9 1 0 1.639539 -2.556127 0.166989 10 6 0 -0.708842 -1.335888 -0.154820 11 6 0 -0.387556 1.679097 -0.170648 12 1 0 2.195929 2.360365 -0.219949 13 1 0 4.188452 0.903520 -0.059237 14 1 0 -0.677964 1.899739 -1.225312 15 8 0 -3.058387 -0.345133 -0.750106 16 8 0 -1.544974 1.215906 0.516516 17 16 0 -2.161430 -0.327576 0.401729 18 1 0 -0.911082 -1.667530 -1.186516 19 1 0 -0.178016 2.620231 0.366411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3895095 0.6808129 0.5567730 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 340.1744419877 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006049 -0.000487 -0.002310 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756205132273E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001379744 0.001033560 -0.001378559 2 6 -0.002739276 -0.001606617 0.003085248 3 6 0.002606538 -0.004036601 0.000836184 4 6 -0.001435371 0.003359149 0.000135679 5 6 -0.001943107 -0.001281669 -0.003973187 6 6 0.001799996 0.000633557 0.001427040 7 1 0.001506884 -0.000826654 -0.000430375 8 1 -0.000380809 0.000523208 -0.000034660 9 1 0.000397562 0.000480441 -0.000566522 10 6 0.002021075 0.007406914 -0.009574595 11 6 0.005211261 -0.002483765 0.009341012 12 1 0.000534337 -0.000153293 0.000602093 13 1 0.000198702 -0.000531722 -0.000017036 14 1 -0.000336105 -0.000526677 -0.002429462 15 8 0.004715615 -0.001505861 0.002680802 16 8 -0.003382313 -0.000788138 -0.008900952 17 16 -0.006145910 -0.002993804 0.005201320 18 1 -0.001471058 -0.000182503 0.004655873 19 1 -0.002537765 0.003480474 -0.000659903 ------------------------------------------------------------------- Cartesian Forces: Max 0.009574595 RMS 0.003273758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006636255 RMS 0.001450921 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= -2.22D-03 DEPred=-1.65D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.7341D+00 1.6452D+00 Trust test= 1.34D+00 RLast= 5.48D-01 DXMaxT set to 1.65D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.01353 0.01444 0.01573 0.01755 Eigenvalues --- 0.01807 0.02046 0.02103 0.02270 0.02395 Eigenvalues --- 0.04142 0.04730 0.05580 0.07103 0.07676 Eigenvalues --- 0.08073 0.10910 0.12053 0.12411 0.12643 Eigenvalues --- 0.13509 0.15878 0.15999 0.16000 0.16077 Eigenvalues --- 0.21321 0.22002 0.22117 0.22730 0.24130 Eigenvalues --- 0.24629 0.33534 0.33653 0.33683 0.33686 Eigenvalues --- 0.33827 0.35227 0.37017 0.37149 0.37410 Eigenvalues --- 0.38073 0.38903 0.40581 0.42169 0.42553 Eigenvalues --- 0.47169 0.48094 0.48530 0.55015 0.72876 Eigenvalues --- 1.05398 RFO step: Lambda=-2.24989617D-03 EMin= 3.15878270D-03 Quartic linear search produced a step of 0.86417. Iteration 1 RMS(Cart)= 0.07147718 RMS(Int)= 0.01421807 Iteration 2 RMS(Cart)= 0.01543362 RMS(Int)= 0.00323294 Iteration 3 RMS(Cart)= 0.00026910 RMS(Int)= 0.00322398 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00322398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63579 -0.00168 -0.00086 -0.00028 -0.00035 2.63545 R2 2.64829 -0.00101 0.00090 -0.00333 -0.00119 2.64710 R3 2.05828 -0.00026 0.00176 -0.00054 0.00122 2.05950 R4 2.66441 0.00059 -0.00416 0.00033 -0.00428 2.66013 R5 2.05860 -0.00020 -0.00012 -0.00043 -0.00056 2.05805 R6 2.64463 0.00250 0.00142 0.00538 0.00665 2.65128 R7 2.80742 -0.00168 0.00376 -0.00551 0.00117 2.80859 R8 2.65723 -0.00001 -0.00563 0.00024 -0.00618 2.65106 R9 2.83713 0.00031 0.00734 -0.00048 0.00494 2.84207 R10 2.63631 -0.00154 -0.00049 -0.00011 -0.00016 2.63615 R11 2.06086 -0.00036 -0.00043 -0.00058 -0.00100 2.05985 R12 2.05658 -0.00021 0.00157 -0.00032 0.00125 2.05783 R13 2.08877 0.00137 0.00798 0.00421 0.01219 2.10096 R14 3.50311 -0.00664 -0.00388 -0.01323 -0.01494 3.48817 R15 2.08323 0.00395 -0.01255 0.00847 -0.00408 2.07916 R16 2.10883 -0.00249 0.00889 -0.00768 0.00122 2.11005 R17 2.69003 0.00117 -0.00301 0.00073 -0.00509 2.68494 R18 2.08562 0.00407 -0.00620 0.00942 0.00322 2.08884 R19 2.75898 0.00446 -0.00718 -0.00105 -0.00823 2.75075 R20 3.14827 0.00170 0.04460 0.01906 0.06192 3.21019 A1 2.09215 0.00060 0.00123 0.00151 0.00335 2.09550 A2 2.09062 0.00031 -0.00286 0.00321 0.00003 2.09065 A3 2.10041 -0.00091 0.00163 -0.00471 -0.00339 2.09702 A4 2.11049 -0.00056 -0.00246 -0.00196 -0.00562 2.10487 A5 2.07898 0.00087 0.00211 0.00475 0.00734 2.08632 A6 2.09298 -0.00029 0.00014 -0.00179 -0.00116 2.09182 A7 2.07589 0.00002 0.00003 0.00197 0.00189 2.07778 A8 2.05046 0.00137 0.01033 0.00540 0.02017 2.07064 A9 2.15613 -0.00140 -0.01022 -0.00741 -0.02201 2.13412 A10 2.09193 -0.00079 0.00328 -0.00104 0.00423 2.09616 A11 2.13927 0.00010 -0.02167 -0.00692 -0.03779 2.10147 A12 2.05199 0.00069 0.01841 0.00795 0.03356 2.08555 A13 2.10797 -0.00019 -0.00349 -0.00107 -0.00640 2.10157 A14 2.09223 -0.00030 -0.00076 -0.00137 -0.00128 2.09094 A15 2.08258 0.00051 0.00410 0.00306 0.00801 2.09059 A16 2.08585 0.00095 0.00088 0.00239 0.00353 2.08938 A17 2.10284 -0.00102 0.00170 -0.00479 -0.00323 2.09961 A18 2.09449 0.00007 -0.00257 0.00241 -0.00030 2.09419 A19 1.92986 0.00044 0.00075 -0.00010 0.00242 1.93228 A20 2.00992 0.00173 -0.00220 0.00499 0.00221 2.01213 A21 1.94836 -0.00253 0.01233 -0.01652 -0.00577 1.94258 A22 1.85727 -0.00084 -0.01412 -0.00249 -0.01577 1.84150 A23 1.83124 0.00064 0.00505 0.00189 0.00686 1.83810 A24 1.87638 0.00054 -0.00208 0.01281 0.01024 1.88662 A25 1.93791 0.00116 -0.00032 0.00536 0.00759 1.94550 A26 1.98930 -0.00057 -0.00728 -0.01605 -0.04041 1.94889 A27 1.95635 -0.00066 -0.01028 0.00194 -0.00318 1.95316 A28 1.88490 0.00047 0.01768 0.01135 0.03535 1.92024 A29 1.91846 -0.00071 0.00002 -0.00764 -0.00883 1.90962 A30 1.76903 0.00022 0.00151 0.00500 0.01066 1.77969 A31 2.17616 -0.00270 -0.05762 -0.03121 -0.10069 2.07547 A32 1.81111 0.00008 0.00107 0.00790 0.00702 1.81812 A33 1.80767 0.00147 -0.00415 -0.00278 -0.01709 1.79058 A34 1.86798 0.00236 -0.04636 0.04807 0.00575 1.87373 D1 0.01936 -0.00048 0.00960 -0.01784 -0.00833 0.01103 D2 3.11960 0.00020 0.00328 0.01009 0.01296 3.13256 D3 -3.12327 -0.00028 0.01097 -0.01319 -0.00210 -3.12537 D4 -0.02304 0.00039 0.00465 0.01475 0.01919 -0.00385 D5 0.00704 0.00045 -0.00736 0.01121 0.00409 0.01114 D6 -3.13137 0.00022 -0.00842 0.00507 -0.00328 -3.13465 D7 -3.13350 0.00025 -0.00873 0.00652 -0.00216 -3.13566 D8 0.01127 0.00002 -0.00979 0.00038 -0.00954 0.00173 D9 -0.05984 0.00054 -0.01095 0.02784 0.01662 -0.04321 D10 3.04286 0.00041 -0.00768 0.02665 0.01779 3.06065 D11 3.12345 -0.00017 -0.00462 -0.00047 -0.00494 3.11851 D12 -0.05704 -0.00030 -0.00135 -0.00166 -0.00377 -0.06081 D13 0.07379 -0.00056 0.01040 -0.03125 -0.02032 0.05347 D14 -3.06681 -0.00027 0.00461 -0.02615 -0.02021 -3.08702 D15 -3.02640 -0.00049 0.00636 -0.03030 -0.02255 -3.04895 D16 0.11619 -0.00020 0.00057 -0.02520 -0.02245 0.09374 D17 0.58848 0.00005 -0.04615 -0.00140 -0.04718 0.54131 D18 2.69417 0.00052 -0.06581 -0.00118 -0.06447 2.62970 D19 -1.44320 0.00053 -0.06030 0.00650 -0.05363 -1.49683 D20 -2.59395 -0.00004 -0.04240 -0.00240 -0.04535 -2.63930 D21 -0.48826 0.00042 -0.06207 -0.00219 -0.06265 -0.55091 D22 1.65755 0.00043 -0.05655 0.00550 -0.05181 1.60574 D23 -0.04878 0.00054 -0.00838 0.02548 0.01672 -0.03206 D24 3.12350 -0.00012 -0.00219 0.00170 -0.00046 3.12304 D25 3.09187 0.00026 -0.00304 0.02063 0.01657 3.10844 D26 -0.01904 -0.00039 0.00315 -0.00316 -0.00061 -0.01964 D27 -1.59852 0.00005 0.10754 0.06954 0.17971 -1.41881 D28 0.53479 0.00114 0.12527 0.07684 0.20205 0.73684 D29 2.53148 0.00061 0.11533 0.07411 0.18793 2.71942 D30 1.54404 0.00034 0.10193 0.07454 0.17984 1.72387 D31 -2.60583 0.00143 0.11966 0.08183 0.20217 -2.40366 D32 -0.60914 0.00089 0.10973 0.07910 0.18806 -0.42108 D33 0.00766 -0.00045 0.00680 -0.01506 -0.00830 -0.00064 D34 -3.13710 -0.00022 0.00787 -0.00896 -0.00095 -3.13805 D35 3.11873 0.00019 0.00058 0.00851 0.00871 3.12744 D36 -0.02603 0.00041 0.00165 0.01462 0.01606 -0.00997 D37 2.18591 0.00153 -0.04115 0.03646 -0.00815 2.17775 D38 0.23685 -0.00160 0.01073 -0.01774 -0.01070 0.22614 D39 -1.95238 0.00259 -0.05242 0.03773 -0.01536 -1.96774 D40 2.38175 -0.00053 -0.00054 -0.01647 -0.01791 2.36384 D41 0.00219 0.00318 -0.05415 0.04444 -0.01035 -0.00816 D42 -1.94687 0.00006 -0.00227 -0.00976 -0.01290 -1.95977 D43 -0.78967 -0.00231 -0.17571 -0.10098 -0.27168 -1.06135 D44 1.37252 -0.00085 -0.16781 -0.09655 -0.26399 1.10854 D45 -2.89467 -0.00137 -0.16060 -0.09852 -0.25484 3.13367 D46 0.39234 0.00299 0.10214 0.07065 0.16562 0.55797 D47 -1.51475 0.00145 0.12045 0.04561 0.16282 -1.35193 Item Value Threshold Converged? Maximum Force 0.006636 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.370673 0.001800 NO RMS Displacement 0.080370 0.001200 NO Predicted change in Energy=-1.973066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840795 -1.126351 -0.128392 2 6 0 -4.446308 -1.144712 -0.123044 3 6 0 -3.714300 0.053017 -0.017359 4 6 0 -4.406446 1.272483 0.029942 5 6 0 -5.809247 1.285482 0.036959 6 6 0 -6.526884 0.091812 -0.041422 7 1 0 -1.845860 -0.910702 -0.457714 8 1 0 -6.394304 -2.062766 -0.195528 9 1 0 -3.921673 -2.097233 -0.182524 10 6 0 -2.233888 -0.023967 0.089272 11 6 0 -3.653707 2.573829 0.072031 12 1 0 -6.341960 2.234914 0.091316 13 1 0 -7.615685 0.110145 -0.038759 14 1 0 -3.307194 2.812243 1.106374 15 8 0 -0.489698 1.880431 0.504881 16 8 0 -2.549584 2.570239 -0.822168 17 16 0 -1.317411 1.421882 -0.601234 18 1 0 -1.915067 -0.163896 1.132970 19 1 0 -4.259521 3.413416 -0.315158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394618 0.000000 3 C 2.434177 1.407679 0.000000 4 C 2.799434 2.422359 1.402997 0.000000 5 C 2.417699 2.790886 2.431198 1.402879 0.000000 6 C 1.400787 2.421663 2.812955 2.428031 1.394988 7 H 4.014282 2.632318 2.147961 3.400104 4.558110 8 H 1.089842 2.154708 3.419168 3.889255 3.406920 9 H 2.151412 1.089072 2.166532 3.411031 3.879932 10 C 3.777884 2.489167 1.486243 2.530674 3.807964 11 C 4.302889 3.807075 2.523124 1.503958 2.511458 12 H 3.405515 3.880891 3.417174 2.162465 1.090027 13 H 2.164992 3.409797 3.901862 3.413937 2.156471 14 H 4.843170 4.297271 3.006965 2.176677 3.120083 15 O 6.170576 5.020014 3.743024 3.992002 5.373129 16 O 4.997816 4.229325 2.888024 2.420371 3.607506 17 S 5.213259 4.075054 2.821307 3.156396 4.538996 18 H 4.234229 2.991113 2.146520 3.080069 4.297276 19 H 4.810903 4.565997 3.417343 2.173540 2.655889 6 7 8 9 10 6 C 0.000000 7 H 4.805239 0.000000 8 H 2.164148 4.699398 0.000000 9 H 3.405724 2.406779 2.472906 0.000000 10 C 4.296546 1.111781 4.641862 2.687178 0.000000 11 C 3.798477 3.961174 5.392632 4.685662 2.960529 12 H 2.155156 5.514639 4.307560 4.969937 4.688156 13 H 1.088958 5.874396 2.497577 4.305683 5.384990 14 H 4.368590 4.294437 5.915312 5.112905 3.198526 15 O 6.320223 3.249028 7.134687 5.298376 2.615656 16 O 4.750903 3.570014 6.053039 4.906838 2.767723 17 S 5.405653 2.395997 6.171079 4.397916 1.845862 18 H 4.765862 1.758631 5.043232 3.081361 1.100242 19 H 4.030995 4.954198 5.878792 5.522589 4.010282 11 12 13 14 15 11 C 0.000000 12 H 2.709601 0.000000 13 H 4.666828 2.480713 0.000000 14 H 1.116591 3.251685 5.213037 0.000000 15 O 3.267891 5.877556 7.362686 3.027929 0.000000 16 O 1.420807 3.915228 5.686050 2.086099 2.545589 17 S 2.690455 5.136802 6.457963 2.967872 1.455633 18 H 3.412273 5.141665 5.826242 3.285747 2.570106 19 H 1.105365 2.427065 4.717185 1.813584 4.151394 16 17 18 19 16 O 0.000000 17 S 1.698760 0.000000 18 H 3.420624 2.424737 0.000000 19 H 1.972788 3.564275 4.515607 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 3.027332 -0.904330 0.105255 2 6 0 1.754598 -1.473710 0.075041 3 6 0 0.611998 -0.666512 -0.081350 4 6 0 0.766489 0.726055 -0.154089 5 6 0 2.049337 1.293540 -0.135913 6 6 0 3.177933 0.483790 -0.007198 7 1 0 -0.734933 -2.281857 0.354734 8 1 0 3.903845 -1.543196 0.211701 9 1 0 1.647956 -2.554619 0.154668 10 6 0 -0.713482 -1.325916 -0.212517 11 6 0 -0.437973 1.621520 -0.250541 12 1 0 2.164467 2.374923 -0.210176 13 1 0 4.170290 0.931876 0.009434 14 1 0 -0.820241 1.680901 -1.297977 15 8 0 -3.055726 -0.277655 -0.719174 16 8 0 -1.476191 1.200031 0.623040 17 16 0 -2.146742 -0.346944 0.415645 18 1 0 -0.920426 -1.603062 -1.256977 19 1 0 -0.225153 2.640507 0.121218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4061634 0.6851742 0.5637473 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 340.8076391501 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002716 -0.001700 -0.001168 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777949216579E-01 A.U. after 17 cycles NFock= 16 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 0.000013971 0.000274230 -0.000378292 2 6 -0.000649635 -0.001043394 0.001028368 3 6 0.001738000 -0.001880890 0.000785866 4 6 0.001354287 0.001919252 0.001445230 5 6 -0.000511306 -0.000097666 -0.002128750 6 6 0.000249812 -0.000164952 0.000399941 7 1 -0.000102985 0.000506064 0.001624764 8 1 -0.000110269 0.000607043 -0.000176763 9 1 -0.000053583 0.000215441 0.000021664 10 6 0.001657250 0.001703262 -0.010822219 11 6 -0.002134286 0.000301603 0.006683739 12 1 0.000048681 -0.000219457 0.000078290 13 1 0.000393931 -0.000395197 0.000137333 14 1 -0.000364342 -0.000506651 -0.003705387 15 8 0.005985931 0.001191111 0.006164151 16 8 0.006016985 -0.007724790 -0.002765261 17 16 -0.011290431 0.002404762 -0.004108292 18 1 -0.000695805 -0.000352634 0.005358547 19 1 -0.001546206 0.003262863 0.000357071 ------------------------------------------------------------------- Cartesian Forces: Max 0.011290431 RMS 0.003200806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008463039 RMS 0.001485286 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.17D-03 DEPred=-1.97D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 2.7670D+00 2.1732D+00 Trust test= 1.10D+00 RLast= 7.24D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.01350 0.01465 0.01578 0.01756 Eigenvalues --- 0.01824 0.02052 0.02113 0.02271 0.02384 Eigenvalues --- 0.04133 0.04832 0.05245 0.07311 0.07735 Eigenvalues --- 0.08094 0.10884 0.11531 0.12088 0.12477 Eigenvalues --- 0.13325 0.15870 0.16000 0.16007 0.16051 Eigenvalues --- 0.20680 0.21569 0.22002 0.22683 0.23705 Eigenvalues --- 0.24604 0.33412 0.33653 0.33682 0.33685 Eigenvalues --- 0.33789 0.34929 0.36473 0.37093 0.37292 Eigenvalues --- 0.37938 0.38434 0.40287 0.41900 0.42531 Eigenvalues --- 0.46532 0.48105 0.48432 0.55087 0.75552 Eigenvalues --- 1.04627 RFO step: Lambda=-7.92521941D-04 EMin= 4.23038358D-03 Quartic linear search produced a step of 0.15032. Iteration 1 RMS(Cart)= 0.01950460 RMS(Int)= 0.00058167 Iteration 2 RMS(Cart)= 0.00043115 RMS(Int)= 0.00043938 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00043938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 -0.00038 -0.00005 -0.00194 -0.00188 2.63356 R2 2.64710 -0.00079 -0.00018 -0.00059 -0.00059 2.64651 R3 2.05950 -0.00045 0.00018 -0.00065 -0.00047 2.05903 R4 2.66013 0.00063 -0.00064 0.00169 0.00098 2.66110 R5 2.05805 -0.00022 -0.00008 -0.00070 -0.00078 2.05727 R6 2.65128 0.00182 0.00100 0.00623 0.00718 2.65846 R7 2.80859 -0.00133 0.00018 -0.00125 -0.00066 2.80794 R8 2.65106 0.00029 -0.00093 0.00142 0.00037 2.65143 R9 2.84207 -0.00043 0.00074 0.00070 0.00115 2.84321 R10 2.63615 -0.00018 -0.00002 -0.00147 -0.00143 2.63472 R11 2.05985 -0.00021 -0.00015 -0.00066 -0.00081 2.05904 R12 2.05783 -0.00040 0.00019 -0.00045 -0.00026 2.05757 R13 2.10096 -0.00124 0.00183 -0.00267 -0.00083 2.10013 R14 3.48817 -0.00268 -0.00225 -0.01149 -0.01339 3.47478 R15 2.07916 0.00493 -0.00061 0.01477 0.01416 2.09331 R16 2.11005 -0.00365 0.00018 -0.01049 -0.01031 2.09974 R17 2.68494 0.00367 -0.00077 0.00822 0.00704 2.69197 R18 2.08884 0.00320 0.00048 0.00985 0.01033 2.09917 R19 2.75075 0.00846 -0.00124 0.00900 0.00776 2.75851 R20 3.21019 -0.00566 0.00931 -0.01239 -0.00331 3.20688 A1 2.09550 0.00032 0.00050 0.00087 0.00144 2.09694 A2 2.09065 0.00025 0.00001 0.00255 0.00252 2.09318 A3 2.09702 -0.00057 -0.00051 -0.00341 -0.00396 2.09306 A4 2.10487 -0.00026 -0.00084 -0.00094 -0.00200 2.10288 A5 2.08632 0.00020 0.00110 0.00256 0.00372 2.09004 A6 2.09182 0.00007 -0.00017 -0.00148 -0.00159 2.09023 A7 2.07778 0.00008 0.00028 0.00141 0.00159 2.07937 A8 2.07064 0.00039 0.00303 0.00195 0.00559 2.07622 A9 2.13412 -0.00047 -0.00331 -0.00335 -0.00717 2.12695 A10 2.09616 -0.00070 0.00064 -0.00254 -0.00173 2.09443 A11 2.10147 0.00063 -0.00568 0.00270 -0.00427 2.09721 A12 2.08555 0.00007 0.00504 -0.00017 0.00583 2.09138 A13 2.10157 0.00008 -0.00096 0.00044 -0.00082 2.10075 A14 2.09094 0.00003 -0.00019 -0.00103 -0.00111 2.08984 A15 2.09059 -0.00010 0.00120 0.00068 0.00200 2.09259 A16 2.08938 0.00051 0.00053 0.00179 0.00234 2.09172 A17 2.09961 -0.00065 -0.00049 -0.00374 -0.00423 2.09538 A18 2.09419 0.00013 -0.00005 0.00195 0.00189 2.09608 A19 1.93228 0.00023 0.00036 0.00963 0.01016 1.94244 A20 2.01213 0.00004 0.00033 0.00335 0.00351 2.01563 A21 1.94258 -0.00170 -0.00087 -0.02304 -0.02403 1.91856 A22 1.84150 0.00049 -0.00237 0.00641 0.00409 1.84559 A23 1.83810 0.00009 0.00103 0.00066 0.00170 1.83981 A24 1.88662 0.00098 0.00154 0.00426 0.00571 1.89233 A25 1.94550 0.00126 0.00114 0.00847 0.00996 1.95546 A26 1.94889 -0.00239 -0.00607 -0.01119 -0.01950 1.92939 A27 1.95316 0.00101 -0.00048 0.00442 0.00469 1.95785 A28 1.92024 -0.00043 0.00531 -0.00361 0.00248 1.92272 A29 1.90962 -0.00095 -0.00133 -0.00797 -0.00949 1.90014 A30 1.77969 0.00146 0.00160 0.00950 0.01179 1.79147 A31 2.07547 0.00100 -0.01514 0.00080 -0.01624 2.05923 A32 1.81812 -0.00001 0.00105 -0.00048 0.00041 1.81854 A33 1.79058 0.00092 -0.00257 0.00060 -0.00334 1.78724 A34 1.87373 0.00109 0.00086 0.00914 0.01050 1.88424 D1 0.01103 -0.00014 -0.00125 -0.00630 -0.00754 0.00349 D2 3.13256 0.00023 0.00195 0.00153 0.00347 3.13603 D3 -3.12537 -0.00023 -0.00032 -0.00885 -0.00915 -3.13453 D4 -0.00385 0.00013 0.00289 -0.00102 0.00186 -0.00199 D5 0.01114 0.00005 0.00062 0.00011 0.00075 0.01189 D6 -3.13465 0.00003 -0.00049 0.00063 0.00013 -3.13453 D7 -3.13566 0.00015 -0.00032 0.00269 0.00238 -3.13328 D8 0.00173 0.00014 -0.00143 0.00321 0.00176 0.00349 D9 -0.04321 0.00045 0.00250 0.01909 0.02154 -0.02167 D10 3.06065 0.00066 0.00267 0.01905 0.02161 3.08226 D11 3.11851 0.00008 -0.00074 0.01118 0.01047 3.12898 D12 -0.06081 0.00029 -0.00057 0.01115 0.01054 -0.05027 D13 0.05347 -0.00068 -0.00305 -0.02584 -0.02887 0.02461 D14 -3.08702 -0.00028 -0.00304 -0.00724 -0.01020 -3.09722 D15 -3.04895 -0.00091 -0.00339 -0.02593 -0.02923 -3.07818 D16 0.09374 -0.00052 -0.00337 -0.00733 -0.01057 0.08317 D17 0.54131 -0.00067 -0.00709 -0.00921 -0.01630 0.52501 D18 2.62970 0.00017 -0.00969 0.00886 -0.00055 2.62915 D19 -1.49683 0.00013 -0.00806 -0.00178 -0.00979 -1.50662 D20 -2.63930 -0.00044 -0.00682 -0.00913 -0.01602 -2.65532 D21 -0.55091 0.00040 -0.00942 0.00894 -0.00027 -0.55117 D22 1.60574 0.00036 -0.00779 -0.00170 -0.00951 1.59624 D23 -0.03206 0.00059 0.00251 0.02004 0.02252 -0.00954 D24 3.12304 0.00023 -0.00007 0.01245 0.01240 3.13544 D25 3.10844 0.00019 0.00249 0.00161 0.00391 3.11235 D26 -0.01964 -0.00017 -0.00009 -0.00598 -0.00620 -0.02585 D27 -1.41881 0.00036 0.02702 0.00952 0.03685 -1.38197 D28 0.73684 -0.00103 0.03037 0.00284 0.03300 0.76985 D29 2.71942 -0.00006 0.02825 0.01045 0.03842 2.75784 D30 1.72387 0.00076 0.02703 0.02802 0.05548 1.77936 D31 -2.40366 -0.00063 0.03039 0.02134 0.05164 -2.35202 D32 -0.42108 0.00033 0.02827 0.02895 0.05706 -0.36402 D33 -0.00064 -0.00026 -0.00125 -0.00691 -0.00820 -0.00885 D34 -3.13805 -0.00024 -0.00014 -0.00742 -0.00756 3.13757 D35 3.12744 0.00010 0.00131 0.00067 0.00190 3.12935 D36 -0.00997 0.00012 0.00241 0.00016 0.00254 -0.00742 D37 2.17775 0.00070 -0.00123 -0.00193 -0.00356 2.17420 D38 0.22614 -0.00082 -0.00161 -0.01192 -0.01390 0.21224 D39 -1.96774 0.00138 -0.00231 0.01715 0.01475 -1.95299 D40 2.36384 -0.00014 -0.00269 0.00716 0.00441 2.36824 D41 -0.00816 0.00214 -0.00156 0.02275 0.02113 0.01297 D42 -1.95977 0.00062 -0.00194 0.01275 0.01079 -1.94898 D43 -1.06135 -0.00036 -0.04084 -0.01209 -0.05225 -1.11360 D44 1.10854 -0.00075 -0.03968 -0.01177 -0.05147 1.05706 D45 3.13367 -0.00127 -0.03831 -0.01752 -0.05525 3.07843 D46 0.55797 0.00175 0.02490 0.01832 0.04229 0.60026 D47 -1.35193 0.00100 0.02448 0.01542 0.03957 -1.31236 Item Value Threshold Converged? Maximum Force 0.008463 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.104635 0.001800 NO RMS Displacement 0.019610 0.001200 NO Predicted change in Energy=-4.783779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840757 -1.127112 -0.128673 2 6 0 -4.447438 -1.149497 -0.110195 3 6 0 -3.714910 0.049164 -0.012054 4 6 0 -4.407213 1.272689 0.040640 5 6 0 -5.810139 1.286210 0.025183 6 6 0 -6.525632 0.092174 -0.053729 7 1 0 -1.835811 -0.909563 -0.450393 8 1 0 -6.398595 -2.060488 -0.198220 9 1 0 -3.921685 -2.101292 -0.163555 10 6 0 -2.233524 -0.018610 0.081684 11 6 0 -3.646799 2.570089 0.087954 12 1 0 -6.342051 2.236004 0.071976 13 1 0 -7.614314 0.107516 -0.061641 14 1 0 -3.263463 2.791777 1.107037 15 8 0 -0.496674 1.890859 0.488599 16 8 0 -2.573005 2.554643 -0.848004 17 16 0 -1.329817 1.423249 -0.615057 18 1 0 -1.927581 -0.146039 1.138676 19 1 0 -4.260126 3.428492 -0.259787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393622 0.000000 3 C 2.432375 1.408196 0.000000 4 C 2.800493 2.427211 1.406795 0.000000 5 C 2.418416 2.794271 2.433445 1.403077 0.000000 6 C 1.400474 2.421534 2.811360 2.426979 1.394232 7 H 4.023733 2.644598 2.154602 3.408143 4.565400 8 H 1.089593 2.155150 3.418692 3.890081 3.405375 9 H 2.152460 1.088659 2.165680 3.414847 3.882918 10 C 3.779571 2.493419 1.485896 2.528648 3.807615 11 C 4.304611 3.809935 2.523827 1.504564 2.516411 12 H 3.406186 3.883859 3.419239 2.161609 1.089599 13 H 2.162014 3.407571 3.900156 3.413735 2.156828 14 H 4.850475 4.291513 2.996346 2.180136 3.150032 15 O 6.168338 5.021041 3.741596 3.984359 5.367799 16 O 4.975034 4.216457 2.877531 2.407781 3.584747 17 S 5.204757 4.073508 2.817871 3.150075 4.527911 18 H 4.228667 2.986014 2.134673 3.060563 4.285494 19 H 4.823807 4.584260 3.431980 2.181599 2.659534 6 7 8 9 10 6 C 0.000000 7 H 4.811989 0.000000 8 H 2.161242 4.712454 0.000000 9 H 3.406449 2.419373 2.477489 0.000000 10 C 4.295673 1.111340 4.647089 2.692135 0.000000 11 C 3.801029 3.959479 5.394120 4.686216 2.949365 12 H 2.155345 5.520295 4.305351 4.972502 4.686510 13 H 1.088819 5.880193 2.489351 4.304036 5.384176 14 H 4.390557 4.261888 5.922603 5.098017 3.163921 15 O 6.314882 3.243047 7.135653 5.300309 2.613102 16 O 4.724181 3.564025 6.029660 4.895420 2.757027 17 S 5.392898 2.392730 6.164633 4.398184 1.838775 18 H 4.756117 1.765370 5.044044 3.081439 1.107733 19 H 4.038069 4.973163 5.891158 5.540967 4.013257 11 12 13 14 15 11 C 0.000000 12 H 2.715925 0.000000 13 H 4.672025 2.483338 0.000000 14 H 1.111135 3.295139 5.244137 0.000000 15 O 3.247331 5.870361 7.358252 2.974767 0.000000 16 O 1.424531 3.892762 5.658762 2.086898 2.557004 17 S 2.679156 5.123971 6.444558 2.928730 1.459740 18 H 3.381875 5.128306 5.817558 3.227436 2.572752 19 H 1.110832 2.422087 4.724269 1.807471 4.133760 16 17 18 19 16 O 0.000000 17 S 1.697008 0.000000 18 H 3.414258 2.428079 0.000000 19 H 1.988966 3.568463 4.491518 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 3.024970 -0.901130 0.106600 2 6 0 1.756320 -1.476202 0.061880 3 6 0 0.611555 -0.670277 -0.089826 4 6 0 0.762529 0.726132 -0.169333 5 6 0 2.043604 1.296826 -0.127153 6 6 0 3.171501 0.487936 0.004856 7 1 0 -0.745099 -2.287117 0.343339 8 1 0 3.905062 -1.533843 0.217619 9 1 0 1.650233 -2.557118 0.136337 10 6 0 -0.717540 -1.323700 -0.209964 11 6 0 -0.448581 1.612677 -0.274038 12 1 0 2.155933 2.378503 -0.194862 13 1 0 4.163826 0.935155 0.033348 14 1 0 -0.856778 1.640640 -1.307099 15 8 0 -3.056225 -0.272159 -0.713066 16 8 0 -1.456333 1.192516 0.640943 17 16 0 -2.140401 -0.344900 0.421313 18 1 0 -0.914982 -1.586034 -1.267919 19 1 0 -0.237464 2.651781 0.057084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4073267 0.6869930 0.5657502 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 340.9537698760 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000546 -0.000224 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784124497605E-01 A.U. after 16 cycles NFock= 15 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 -0.000716197 -0.000005887 -0.000024974 2 6 0.000993997 0.000433655 -0.000020871 3 6 -0.000291738 0.000492104 0.000333907 4 6 0.001683867 -0.000304298 0.000184965 5 6 0.000918770 0.000375947 -0.000483103 6 6 -0.000460256 -0.000529066 0.000035401 7 1 -0.000670179 0.000585536 0.001556039 8 1 0.000045696 0.000215520 -0.000040891 9 1 -0.000142243 0.000005356 0.000080543 10 6 0.000863006 -0.000319208 -0.004760524 11 6 -0.003876609 0.001000760 0.002796539 12 1 -0.000149389 -0.000081445 -0.000044030 13 1 0.000198194 -0.000066122 0.000028120 14 1 0.000126619 -0.000394001 -0.001554327 15 8 0.003361163 0.000600143 0.003839379 16 8 0.004870415 -0.005890892 -0.000558127 17 16 -0.007305303 0.003488393 -0.004091332 18 1 0.000031235 -0.000146438 0.002307724 19 1 0.000518952 0.000539945 0.000415560 ------------------------------------------------------------------- Cartesian Forces: Max 0.007305303 RMS 0.002024437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005171367 RMS 0.000905227 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 Update second derivatives using D2CorX and points 15 16 DE= -6.18D-04 DEPred=-4.78D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 3.6549D+00 5.4790D-01 Trust test= 1.29D+00 RLast= 1.83D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.01345 0.01458 0.01573 0.01758 Eigenvalues --- 0.01829 0.02044 0.02114 0.02272 0.02367 Eigenvalues --- 0.03878 0.04619 0.05110 0.06936 0.07743 Eigenvalues --- 0.08076 0.10847 0.11102 0.11906 0.12481 Eigenvalues --- 0.13546 0.15894 0.16000 0.16005 0.16022 Eigenvalues --- 0.19341 0.21415 0.22002 0.22678 0.23724 Eigenvalues --- 0.24608 0.29993 0.33629 0.33656 0.33684 Eigenvalues --- 0.33689 0.33957 0.35496 0.37128 0.37449 Eigenvalues --- 0.37937 0.38657 0.40542 0.41731 0.42462 Eigenvalues --- 0.45426 0.48120 0.48619 0.55264 0.72825 Eigenvalues --- 1.01375 RFO step: Lambda=-2.24922051D-04 EMin= 5.11912255D-03 Quartic linear search produced a step of 0.57470. Iteration 1 RMS(Cart)= 0.00772524 RMS(Int)= 0.00008689 Iteration 2 RMS(Cart)= 0.00006996 RMS(Int)= 0.00006150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63356 0.00047 -0.00108 0.00053 -0.00053 2.63303 R2 2.64651 -0.00045 -0.00034 -0.00049 -0.00079 2.64572 R3 2.05903 -0.00021 -0.00027 -0.00037 -0.00064 2.05839 R4 2.66110 -0.00040 0.00056 -0.00180 -0.00125 2.65985 R5 2.05727 -0.00008 -0.00045 -0.00014 -0.00059 2.05668 R6 2.65846 -0.00085 0.00413 -0.00420 -0.00010 2.65836 R7 2.80794 -0.00063 -0.00038 -0.00100 -0.00132 2.80661 R8 2.65143 -0.00030 0.00021 -0.00120 -0.00101 2.65042 R9 2.84321 -0.00118 0.00066 -0.00386 -0.00325 2.83997 R10 2.63472 0.00039 -0.00082 0.00017 -0.00064 2.63408 R11 2.05904 0.00000 -0.00046 0.00011 -0.00036 2.05869 R12 2.05757 -0.00020 -0.00015 -0.00041 -0.00056 2.05701 R13 2.10013 -0.00145 -0.00048 -0.00500 -0.00548 2.09465 R14 3.47478 -0.00058 -0.00770 0.00009 -0.00756 3.46722 R15 2.09331 0.00223 0.00813 0.00536 0.01350 2.10681 R16 2.09974 -0.00146 -0.00593 -0.00257 -0.00850 2.09124 R17 2.69197 0.00198 0.00404 0.00385 0.00784 2.69982 R18 2.09917 0.00000 0.00594 -0.00226 0.00368 2.10285 R19 2.75851 0.00501 0.00446 0.00531 0.00977 2.76828 R20 3.20688 -0.00517 -0.00190 -0.01525 -0.01719 3.18969 A1 2.09694 -0.00017 0.00083 -0.00109 -0.00026 2.09667 A2 2.09318 0.00016 0.00145 0.00050 0.00195 2.09513 A3 2.09306 0.00001 -0.00227 0.00059 -0.00168 2.09138 A4 2.10288 0.00008 -0.00115 0.00128 0.00007 2.10294 A5 2.09004 -0.00016 0.00214 -0.00135 0.00080 2.09084 A6 2.09023 0.00008 -0.00091 0.00006 -0.00084 2.08939 A7 2.07937 0.00014 0.00091 -0.00004 0.00079 2.08016 A8 2.07622 -0.00032 0.00321 -0.00343 -0.00013 2.07609 A9 2.12695 0.00018 -0.00412 0.00352 -0.00061 2.12634 A10 2.09443 0.00000 -0.00100 -0.00010 -0.00117 2.09326 A11 2.09721 0.00028 -0.00245 0.00502 0.00240 2.09961 A12 2.09138 -0.00028 0.00335 -0.00490 -0.00145 2.08993 A13 2.10075 0.00016 -0.00047 0.00145 0.00090 2.10166 A14 2.08984 0.00010 -0.00064 0.00047 -0.00016 2.08968 A15 2.09259 -0.00026 0.00115 -0.00191 -0.00075 2.09184 A16 2.09172 -0.00021 0.00134 -0.00150 -0.00017 2.09155 A17 2.09538 0.00004 -0.00243 0.00087 -0.00156 2.09382 A18 2.09608 0.00017 0.00109 0.00062 0.00171 2.09780 A19 1.94244 -0.00020 0.00584 -0.00040 0.00536 1.94780 A20 2.01563 -0.00046 0.00201 0.00041 0.00231 2.01794 A21 1.91856 -0.00023 -0.01381 -0.00262 -0.01642 1.90214 A22 1.84559 0.00074 0.00235 0.00800 0.01026 1.85585 A23 1.83981 -0.00020 0.00098 -0.00307 -0.00209 1.83772 A24 1.89233 0.00041 0.00328 -0.00238 0.00084 1.89317 A25 1.95546 0.00055 0.00572 0.00243 0.00813 1.96359 A26 1.92939 -0.00126 -0.01121 0.00038 -0.01103 1.91835 A27 1.95785 0.00095 0.00269 0.00603 0.00881 1.96666 A28 1.92272 -0.00044 0.00142 -0.00738 -0.00587 1.91685 A29 1.90014 -0.00035 -0.00545 0.00090 -0.00463 1.89551 A30 1.79147 0.00052 0.00677 -0.00304 0.00388 1.79535 A31 2.05923 0.00128 -0.00933 0.01749 0.00785 2.06709 A32 1.81854 -0.00061 0.00024 -0.00795 -0.00768 1.81085 A33 1.78724 0.00012 -0.00192 -0.00104 -0.00314 1.78410 A34 1.88424 0.00081 0.00604 0.01033 0.01640 1.90063 D1 0.00349 0.00002 -0.00433 0.00018 -0.00414 -0.00064 D2 3.13603 0.00013 0.00200 -0.00068 0.00133 3.13736 D3 -3.13453 -0.00007 -0.00526 0.00030 -0.00496 -3.13949 D4 -0.00199 0.00004 0.00107 -0.00057 0.00051 -0.00148 D5 0.01189 -0.00007 0.00043 0.00070 0.00113 0.01302 D6 -3.13453 -0.00004 0.00007 -0.00049 -0.00043 -3.13496 D7 -3.13328 0.00002 0.00137 0.00058 0.00196 -3.13132 D8 0.00349 0.00005 0.00101 -0.00061 0.00040 0.00389 D9 -0.02167 0.00016 0.01238 0.00005 0.01243 -0.00924 D10 3.08226 0.00036 0.01242 0.00145 0.01387 3.09613 D11 3.12898 0.00005 0.00602 0.00093 0.00696 3.13594 D12 -0.05027 0.00026 0.00606 0.00232 0.00840 -0.04188 D13 0.02461 -0.00029 -0.01659 -0.00121 -0.01780 0.00681 D14 -3.09722 -0.00023 -0.00586 -0.00183 -0.00772 -3.10494 D15 -3.07818 -0.00049 -0.01680 -0.00249 -0.01929 -3.09747 D16 0.08317 -0.00042 -0.00607 -0.00311 -0.00921 0.07396 D17 0.52501 -0.00063 -0.00937 -0.00416 -0.01355 0.51146 D18 2.62915 -0.00015 -0.00031 0.00645 0.00616 2.63531 D19 -1.50662 -0.00012 -0.00562 0.00147 -0.00411 -1.51073 D20 -2.65532 -0.00043 -0.00921 -0.00282 -0.01205 -2.66736 D21 -0.55117 0.00006 -0.00015 0.00780 0.00766 -0.54351 D22 1.59624 0.00008 -0.00546 0.00282 -0.00261 1.59363 D23 -0.00954 0.00025 0.01294 0.00212 0.01505 0.00550 D24 3.13544 0.00012 0.00713 0.00013 0.00725 -3.14049 D25 3.11235 0.00019 0.00225 0.00285 0.00506 3.11742 D26 -0.02585 0.00006 -0.00356 0.00086 -0.00273 -0.02858 D27 -1.38197 0.00039 0.02118 -0.01129 0.00995 -1.37202 D28 0.76985 -0.00070 0.01897 -0.01883 0.00007 0.76992 D29 2.75784 -0.00027 0.02208 -0.01878 0.00323 2.76107 D30 1.77936 0.00046 0.03189 -0.01196 0.02001 1.79936 D31 -2.35202 -0.00064 0.02968 -0.01950 0.01013 -2.34189 D32 -0.36402 -0.00021 0.03279 -0.01945 0.01328 -0.35074 D33 -0.00885 -0.00007 -0.00471 -0.00187 -0.00660 -0.01545 D34 3.13757 -0.00009 -0.00435 -0.00068 -0.00503 3.13254 D35 3.12935 0.00007 0.00109 0.00013 0.00120 3.13055 D36 -0.00742 0.00004 0.00146 0.00132 0.00278 -0.00465 D37 2.17420 0.00059 -0.00205 0.00928 0.00718 2.18138 D38 0.21224 -0.00013 -0.00799 0.00116 -0.00686 0.20539 D39 -1.95299 0.00059 0.00848 0.01510 0.02358 -1.92941 D40 2.36824 -0.00013 0.00253 0.00697 0.00953 2.37778 D41 0.01297 0.00089 0.01214 0.01435 0.02651 0.03948 D42 -1.94898 0.00018 0.00620 0.00622 0.01247 -1.93651 D43 -1.11360 -0.00007 -0.03003 0.02339 -0.00660 -1.12019 D44 1.05706 -0.00055 -0.02958 0.02155 -0.00799 1.04908 D45 3.07843 -0.00087 -0.03175 0.01787 -0.01380 3.06462 D46 0.60026 0.00040 0.02430 -0.01346 0.01078 0.61104 D47 -1.31236 0.00074 0.02274 -0.00782 0.01494 -1.29742 Item Value Threshold Converged? Maximum Force 0.005171 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.030189 0.001800 NO RMS Displacement 0.007739 0.001200 NO Predicted change in Energy=-2.093641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.839009 -1.127484 -0.126738 2 6 0 -4.446032 -1.148871 -0.103268 3 6 0 -3.714825 0.050298 -0.011176 4 6 0 -4.407428 1.273406 0.045696 5 6 0 -5.809657 1.285610 0.018606 6 6 0 -6.524425 0.091375 -0.057871 7 1 0 -1.835334 -0.909339 -0.450645 8 1 0 -6.397617 -2.060013 -0.196183 9 1 0 -3.918828 -2.099698 -0.153121 10 6 0 -2.233317 -0.015462 0.070151 11 6 0 -3.651352 2.571206 0.096801 12 1 0 -6.342603 2.234777 0.061785 13 1 0 -7.612798 0.104578 -0.070172 14 1 0 -3.257571 2.792522 1.107049 15 8 0 -0.488482 1.874884 0.485594 16 8 0 -2.578872 2.547050 -0.846775 17 16 0 -1.335945 1.427319 -0.622315 18 1 0 -1.933773 -0.138964 1.136906 19 1 0 -4.261666 3.437072 -0.243885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393339 0.000000 3 C 2.431601 1.407533 0.000000 4 C 2.800613 2.427160 1.406744 0.000000 5 C 2.417645 2.793031 2.432119 1.402544 0.000000 6 C 1.400056 2.420742 2.810288 2.426850 1.393893 7 H 4.022675 2.644577 2.155579 3.409750 4.564344 8 H 1.089255 2.155806 3.418335 3.889865 3.403678 9 H 2.152438 1.088348 2.164312 3.414102 3.881370 10 C 3.778409 2.492147 1.485195 2.527555 3.806002 11 C 4.303037 3.809267 2.524018 1.502846 2.513395 12 H 3.404989 3.882435 3.417966 2.160879 1.089411 13 H 2.160441 3.405971 3.898797 3.413793 2.157321 14 H 4.853092 4.290908 2.996549 2.180907 3.157315 15 O 6.165817 5.015182 3.739677 3.989163 5.374032 16 O 4.964790 4.207008 2.867470 2.400476 3.574644 17 S 5.200981 4.071708 2.815803 3.147051 4.521610 18 H 4.221947 2.978152 2.127454 3.050328 4.278140 19 H 4.830829 4.591801 3.438522 2.187819 2.663450 6 7 8 9 10 6 C 0.000000 7 H 4.810746 0.000000 8 H 2.159556 4.712031 0.000000 9 H 3.405732 2.417938 2.479481 0.000000 10 C 4.294347 1.108439 4.646776 2.689766 0.000000 11 C 3.798426 3.963813 5.392218 4.685227 2.949981 12 H 2.154425 5.519378 4.302883 4.970769 4.685070 13 H 1.088522 5.878084 2.485558 4.302456 5.382649 14 H 4.396086 4.260628 5.924982 5.095009 3.163705 15 O 6.317346 3.231478 7.132049 5.288907 2.605849 16 O 4.713819 3.557582 6.019229 4.885581 2.743470 17 S 5.387362 2.395586 6.161461 4.396735 1.834776 18 H 4.749172 1.767339 5.039193 3.073938 1.114875 19 H 4.043312 4.982081 5.897670 5.548117 4.016567 11 12 13 14 15 11 C 0.000000 12 H 2.712424 0.000000 13 H 4.669602 2.483657 0.000000 14 H 1.106637 3.304706 5.251561 0.000000 15 O 3.261866 5.880465 7.361978 2.982636 0.000000 16 O 1.428682 3.884413 5.648821 2.082863 2.568413 17 S 2.680805 5.117286 6.438430 2.923547 1.464913 18 H 3.372969 5.121359 5.810996 3.216667 2.562939 19 H 1.112778 2.422653 4.729247 1.802408 4.148432 16 17 18 19 16 O 0.000000 17 S 1.687912 0.000000 18 H 3.400855 2.430123 0.000000 19 H 1.996850 3.569616 4.484831 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 3.021371 -0.905274 0.105137 2 6 0 1.752152 -1.477927 0.054681 3 6 0 0.609240 -0.669547 -0.091691 4 6 0 0.762464 0.726323 -0.175335 5 6 0 2.043696 1.294300 -0.120773 6 6 0 3.170059 0.483575 0.009504 7 1 0 -0.749592 -2.285743 0.341906 8 1 0 3.901032 -1.537928 0.216595 9 1 0 1.643154 -2.558480 0.125566 10 6 0 -0.721844 -1.319341 -0.200250 11 6 0 -0.443605 1.616279 -0.284519 12 1 0 2.158413 2.375759 -0.184819 13 1 0 4.163313 0.927650 0.043012 14 1 0 -0.860874 1.640381 -1.309190 15 8 0 -3.058491 -0.286004 -0.712836 16 8 0 -1.447973 1.190044 0.637815 17 16 0 -2.138351 -0.335585 0.425958 18 1 0 -0.914343 -1.575579 -1.268066 19 1 0 -0.236968 2.660648 0.039317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4083283 0.6878954 0.5665090 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 341.0516610888 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000838 -0.000166 0.000520 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786550465518E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828900 -0.000246419 0.000217550 2 6 0.000884845 0.000036048 -0.000666758 3 6 -0.000192295 0.000804834 -0.000134143 4 6 0.000756979 -0.000161297 -0.000515274 5 6 0.000247940 0.000622944 0.000656442 6 6 -0.000724567 -0.000566140 -0.000332127 7 1 -0.000280086 0.000026976 0.000718780 8 1 0.000117351 -0.000082912 0.000039541 9 1 -0.000128294 -0.000232156 0.000068071 10 6 0.000358886 -0.000887370 0.000690289 11 6 -0.002159073 0.001297883 0.000055142 12 1 -0.000230851 0.000087134 -0.000144625 13 1 0.000017735 0.000127299 -0.000013671 14 1 0.000423840 -0.000313565 0.000541406 15 8 0.000515777 -0.000044844 0.000590757 16 8 0.002605598 -0.002811778 -0.000111510 17 16 -0.002805654 0.003080141 -0.001434621 18 1 0.000332704 0.000131745 -0.000418987 19 1 0.001088066 -0.000868523 0.000193734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080141 RMS 0.000951021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293582 RMS 0.000451880 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 15 16 17 DE= -2.43D-04 DEPred=-2.09D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 3.6549D+00 2.5486D-01 Trust test= 1.16D+00 RLast= 8.50D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00484 0.01361 0.01476 0.01574 0.01758 Eigenvalues --- 0.01832 0.02084 0.02124 0.02272 0.02436 Eigenvalues --- 0.03470 0.04630 0.05228 0.06962 0.07652 Eigenvalues --- 0.08093 0.10781 0.11464 0.11967 0.12490 Eigenvalues --- 0.13529 0.15912 0.16000 0.16005 0.16052 Eigenvalues --- 0.18717 0.21374 0.22002 0.22682 0.23915 Eigenvalues --- 0.24607 0.28217 0.33644 0.33660 0.33685 Eigenvalues --- 0.33698 0.34009 0.35932 0.37128 0.37523 Eigenvalues --- 0.38001 0.39043 0.40642 0.42038 0.42855 Eigenvalues --- 0.44943 0.48118 0.48609 0.55121 0.70528 Eigenvalues --- 1.03031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-3.47103944D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20305 -0.20305 Iteration 1 RMS(Cart)= 0.00779150 RMS(Int)= 0.00005081 Iteration 2 RMS(Cart)= 0.00005751 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00087 -0.00011 0.00144 0.00133 2.63436 R2 2.64572 0.00025 -0.00016 0.00081 0.00066 2.64638 R3 2.05839 0.00001 -0.00013 0.00008 -0.00005 2.05834 R4 2.65985 0.00037 -0.00025 0.00149 0.00124 2.66109 R5 2.05668 0.00014 -0.00012 0.00038 0.00026 2.05694 R6 2.65836 -0.00028 -0.00002 0.00071 0.00069 2.65905 R7 2.80661 0.00036 -0.00027 0.00170 0.00143 2.80804 R8 2.65042 0.00052 -0.00020 0.00159 0.00138 2.65181 R9 2.83997 -0.00032 -0.00066 -0.00036 -0.00103 2.83894 R10 2.63408 0.00084 -0.00013 0.00144 0.00131 2.63539 R11 2.05869 0.00018 -0.00007 0.00046 0.00039 2.05907 R12 2.05701 -0.00002 -0.00011 0.00000 -0.00011 2.05690 R13 2.09465 -0.00046 -0.00111 -0.00085 -0.00196 2.09269 R14 3.46722 0.00060 -0.00153 -0.00064 -0.00216 3.46507 R15 2.10681 -0.00033 0.00274 -0.00018 0.00256 2.10937 R16 2.09124 0.00058 -0.00173 0.00131 -0.00042 2.09082 R17 2.69982 0.00061 0.00159 0.00166 0.00325 2.70306 R18 2.10285 -0.00133 0.00075 -0.00287 -0.00213 2.10072 R19 2.76828 0.00073 0.00198 0.00136 0.00335 2.77163 R20 3.18969 -0.00329 -0.00349 -0.00260 -0.00608 3.18361 A1 2.09667 -0.00009 -0.00005 0.00035 0.00029 2.09696 A2 2.09513 -0.00010 0.00040 -0.00094 -0.00054 2.09459 A3 2.09138 0.00019 -0.00034 0.00059 0.00025 2.09163 A4 2.10294 0.00010 0.00001 -0.00009 -0.00009 2.10286 A5 2.09084 -0.00028 0.00016 -0.00110 -0.00093 2.08991 A6 2.08939 0.00018 -0.00017 0.00118 0.00101 2.09040 A7 2.08016 0.00000 0.00016 -0.00041 -0.00025 2.07991 A8 2.07609 -0.00009 -0.00003 0.00149 0.00148 2.07757 A9 2.12634 0.00009 -0.00012 -0.00105 -0.00119 2.12515 A10 2.09326 0.00014 -0.00024 0.00067 0.00043 2.09370 A11 2.09961 -0.00019 0.00049 -0.00350 -0.00304 2.09657 A12 2.08993 0.00005 -0.00029 0.00288 0.00261 2.09253 A13 2.10166 0.00003 0.00018 -0.00044 -0.00027 2.10138 A14 2.08968 0.00015 -0.00003 0.00102 0.00099 2.09067 A15 2.09184 -0.00019 -0.00015 -0.00056 -0.00071 2.09113 A16 2.09155 -0.00018 -0.00003 -0.00006 -0.00009 2.09146 A17 2.09382 0.00022 -0.00032 0.00070 0.00038 2.09420 A18 2.09780 -0.00004 0.00035 -0.00064 -0.00029 2.09751 A19 1.94780 -0.00013 0.00109 0.00001 0.00109 1.94889 A20 2.01794 -0.00067 0.00047 -0.00252 -0.00209 2.01585 A21 1.90214 0.00067 -0.00333 0.00291 -0.00042 1.90172 A22 1.85585 0.00049 0.00208 0.00309 0.00517 1.86102 A23 1.83772 -0.00029 -0.00042 -0.00178 -0.00220 1.83552 A24 1.89317 -0.00005 0.00017 -0.00178 -0.00161 1.89156 A25 1.96359 -0.00006 0.00165 0.00010 0.00173 1.96531 A26 1.91835 -0.00021 -0.00224 -0.00613 -0.00840 1.90995 A27 1.96666 0.00033 0.00179 0.00391 0.00569 1.97236 A28 1.91685 -0.00002 -0.00119 0.00094 -0.00026 1.91660 A29 1.89551 0.00016 -0.00094 0.00225 0.00128 1.89679 A30 1.79535 -0.00020 0.00079 -0.00112 -0.00029 1.79506 A31 2.06709 0.00050 0.00159 -0.00430 -0.00278 2.06430 A32 1.81085 -0.00037 -0.00156 -0.00220 -0.00376 1.80709 A33 1.78410 0.00034 -0.00064 -0.00158 -0.00224 1.78186 A34 1.90063 0.00011 0.00333 -0.00038 0.00294 1.90358 D1 -0.00064 0.00009 -0.00084 0.00303 0.00219 0.00155 D2 3.13736 0.00001 0.00027 -0.00019 0.00009 3.13745 D3 -3.13949 0.00004 -0.00101 0.00222 0.00121 -3.13828 D4 -0.00148 -0.00004 0.00010 -0.00100 -0.00090 -0.00238 D5 0.01302 -0.00012 0.00023 -0.00325 -0.00303 0.00999 D6 -3.13496 -0.00006 -0.00009 -0.00205 -0.00214 -3.13710 D7 -3.13132 -0.00007 0.00040 -0.00245 -0.00205 -3.13337 D8 0.00389 -0.00001 0.00008 -0.00125 -0.00116 0.00272 D9 -0.00924 -0.00006 0.00252 -0.00330 -0.00077 -0.01000 D10 3.09613 0.00001 0.00282 -0.00225 0.00058 3.09671 D11 3.13594 0.00003 0.00141 -0.00007 0.00134 3.13728 D12 -0.04188 0.00009 0.00170 0.00097 0.00269 -0.03919 D13 0.00681 0.00005 -0.00361 0.00381 0.00019 0.00700 D14 -3.10494 -0.00006 -0.00157 0.00160 0.00003 -3.10491 D15 -3.09747 -0.00001 -0.00392 0.00268 -0.00125 -3.09873 D16 0.07396 -0.00013 -0.00187 0.00047 -0.00141 0.07255 D17 0.51146 -0.00028 -0.00275 -0.01211 -0.01487 0.49659 D18 2.63531 -0.00024 0.00125 -0.00986 -0.00862 2.62669 D19 -1.51073 -0.00026 -0.00083 -0.01172 -0.01255 -1.52329 D20 -2.66736 -0.00022 -0.00245 -0.01102 -0.01346 -2.68083 D21 -0.54351 -0.00017 0.00156 -0.00877 -0.00721 -0.55073 D22 1.59363 -0.00019 -0.00053 -0.01063 -0.01115 1.58249 D23 0.00550 -0.00007 0.00305 -0.00411 -0.00105 0.00445 D24 -3.14049 0.00004 0.00147 0.00123 0.00270 -3.13779 D25 3.11742 0.00003 0.00103 -0.00202 -0.00098 3.11643 D26 -0.02858 0.00015 -0.00055 0.00332 0.00277 -0.02581 D27 -1.37202 0.00023 0.00202 0.01497 0.01700 -1.35502 D28 0.76992 0.00001 0.00001 0.01181 0.01180 0.78172 D29 2.76107 -0.00018 0.00065 0.00891 0.00953 2.77060 D30 1.79936 0.00012 0.00406 0.01280 0.01687 1.81624 D31 -2.34189 -0.00010 0.00206 0.00964 0.01168 -2.33021 D32 -0.35074 -0.00029 0.00270 0.00674 0.00941 -0.34133 D33 -0.01545 0.00011 -0.00134 0.00381 0.00246 -0.01299 D34 3.13254 0.00004 -0.00102 0.00260 0.00157 3.13411 D35 3.13055 -0.00001 0.00024 -0.00154 -0.00129 3.12925 D36 -0.00465 -0.00007 0.00056 -0.00275 -0.00218 -0.00683 D37 2.18138 0.00038 0.00146 0.00183 0.00329 2.18467 D38 0.20539 0.00027 -0.00139 0.00356 0.00217 0.20755 D39 -1.92941 0.00013 0.00479 0.00254 0.00733 -1.92209 D40 2.37778 0.00002 0.00194 0.00427 0.00621 2.38399 D41 0.03948 0.00001 0.00538 0.00118 0.00656 0.04605 D42 -1.93651 -0.00010 0.00253 0.00291 0.00545 -1.93107 D43 -1.12019 -0.00027 -0.00134 -0.01743 -0.01878 -1.13897 D44 1.04908 -0.00050 -0.00162 -0.02085 -0.02248 1.02660 D45 3.06462 -0.00044 -0.00280 -0.01845 -0.02126 3.04336 D46 0.61104 -0.00013 0.00219 0.00863 0.01080 0.62184 D47 -1.29742 0.00011 0.00303 0.01191 0.01495 -1.28247 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.030769 0.001800 NO RMS Displacement 0.007808 0.001200 NO Predicted change in Energy=-4.304273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.839850 -1.127918 -0.129189 2 6 0 -4.446183 -1.149044 -0.104573 3 6 0 -3.715091 0.050747 -0.009718 4 6 0 -4.408585 1.273739 0.047764 5 6 0 -5.811508 1.285865 0.018817 6 6 0 -6.526076 0.090946 -0.061412 7 1 0 -1.833223 -0.911420 -0.436440 8 1 0 -6.397690 -2.060804 -0.199608 9 1 0 -3.919580 -2.100398 -0.153717 10 6 0 -2.232744 -0.012496 0.072142 11 6 0 -3.649583 2.569088 0.101582 12 1 0 -6.345579 2.234729 0.059893 13 1 0 -7.614353 0.104168 -0.076609 14 1 0 -3.241289 2.781252 1.107782 15 8 0 -0.491733 1.878975 0.476830 16 8 0 -2.587493 2.538456 -0.856055 17 16 0 -1.341200 1.427602 -0.630341 18 1 0 -1.933016 -0.124522 1.141525 19 1 0 -4.254758 3.441302 -0.228233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394044 0.000000 3 C 2.432719 1.408187 0.000000 4 C 2.801391 2.427859 1.407106 0.000000 5 C 2.418483 2.794302 2.433371 1.403275 0.000000 6 C 1.400404 2.421858 2.811747 2.427898 1.394587 7 H 4.024218 2.644648 2.156220 3.412017 4.567502 8 H 1.089229 2.156088 3.419216 3.890619 3.404631 9 H 2.152615 1.088485 2.165635 3.415336 3.882775 10 C 3.780994 2.494451 1.485952 2.527702 3.807380 11 C 4.303298 3.808094 2.521650 1.502300 2.515438 12 H 3.405717 3.883900 3.419662 2.162313 1.089615 13 H 2.160940 3.407143 3.900201 3.414721 2.157721 14 H 4.854300 4.285884 2.988135 2.181470 3.166710 15 O 6.165308 5.014440 3.737538 3.986494 5.372296 16 O 4.954640 4.197274 2.859451 2.394320 3.567725 17 S 5.198047 4.068963 2.813586 3.145210 4.519420 18 H 4.229050 2.986371 2.128819 3.046291 4.276958 19 H 4.837365 4.596000 3.440182 2.190471 2.670283 6 7 8 9 10 6 C 0.000000 7 H 4.813341 0.000000 8 H 2.160002 4.712911 0.000000 9 H 3.406513 2.417951 2.478851 0.000000 10 C 4.296654 1.107401 4.649322 2.693653 0.000000 11 C 3.800258 3.962646 5.392467 4.684247 2.944974 12 H 2.154785 5.523220 4.303679 4.972366 4.686745 13 H 1.088464 5.880677 2.486464 4.303185 5.384928 14 H 4.403928 4.243005 5.926014 5.087432 3.145590 15 O 6.316648 3.227997 7.131603 5.289909 2.602413 16 O 4.704699 3.556212 6.008470 4.877161 2.737654 17 S 5.384540 2.398063 6.158133 4.395679 1.833634 18 H 4.752860 1.766108 5.047885 3.086774 1.116229 19 H 4.051123 4.985315 5.904756 5.552327 4.013413 11 12 13 14 15 11 C 0.000000 12 H 2.716971 0.000000 13 H 4.671935 2.483487 0.000000 14 H 1.106417 3.321653 5.262437 0.000000 15 O 3.254088 5.879449 7.361246 2.961800 0.000000 16 O 1.430399 3.880003 5.639380 2.084000 2.569769 17 S 2.677188 5.115828 6.435103 2.909257 1.466683 18 H 3.359110 5.119249 5.814958 3.186886 2.555996 19 H 1.111652 2.431125 4.737756 1.802143 4.135013 16 17 18 19 16 O 0.000000 17 S 1.684694 0.000000 18 H 3.392657 2.428753 0.000000 19 H 1.997264 3.564478 4.470103 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 3.020459 -0.905279 0.107007 2 6 0 1.750715 -1.478254 0.054019 3 6 0 0.607690 -0.669502 -0.095667 4 6 0 0.761547 0.726680 -0.179039 5 6 0 2.043212 1.295166 -0.121233 6 6 0 3.169615 0.484005 0.013332 7 1 0 -0.751905 -2.289781 0.323242 8 1 0 3.899576 -1.538400 0.219841 9 1 0 1.642687 -2.559130 0.123569 10 6 0 -0.724905 -1.317578 -0.206315 11 6 0 -0.446260 1.612947 -0.291459 12 1 0 2.158818 2.376898 -0.182482 13 1 0 4.162552 0.928332 0.050795 14 1 0 -0.872499 1.623421 -1.312423 15 8 0 -3.058641 -0.281721 -0.709531 16 8 0 -1.439659 1.184491 0.644290 17 16 0 -2.136073 -0.334403 0.429439 18 1 0 -0.921078 -1.562902 -1.277435 19 1 0 -0.247013 2.660739 0.021915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4105885 0.6883779 0.5673175 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 341.1220468952 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000308 -0.000233 0.000112 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787135969605E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282477 0.000184541 0.000116927 2 6 0.000597897 0.000610632 -0.000403370 3 6 -0.000397634 0.000164079 -0.000301289 4 6 -0.000372587 -0.000496237 -0.000069797 5 6 0.000662029 0.000095711 0.000275464 6 6 -0.000012446 -0.000330299 -0.000146283 7 1 -0.000123293 -0.000129467 0.000368402 8 1 0.000109349 -0.000040818 0.000028490 9 1 -0.000096878 -0.000041160 0.000017393 10 6 -0.000555365 -0.001135070 0.001783148 11 6 -0.001490463 0.001027540 -0.000560014 12 1 -0.000024565 -0.000028088 -0.000032209 13 1 0.000047068 0.000101557 0.000001457 14 1 0.000305392 -0.000209560 0.000636425 15 8 -0.000194358 -0.000183668 -0.000385811 16 8 0.002127867 -0.001633166 0.000237636 17 16 -0.001053159 0.002720093 -0.000845563 18 1 0.000118641 0.000128388 -0.000875716 19 1 0.000634984 -0.000805009 0.000154712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720093 RMS 0.000725789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002306989 RMS 0.000349682 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= -5.86D-05 DEPred=-4.30D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 3.6549D+00 1.9064D-01 Trust test= 1.36D+00 RLast= 6.35D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00523 0.01346 0.01476 0.01569 0.01758 Eigenvalues --- 0.01828 0.02056 0.02119 0.02273 0.02372 Eigenvalues --- 0.02753 0.04784 0.05395 0.06936 0.07384 Eigenvalues --- 0.08054 0.10768 0.11681 0.11899 0.12449 Eigenvalues --- 0.13075 0.15812 0.16000 0.16011 0.16065 Eigenvalues --- 0.18111 0.21164 0.22002 0.22677 0.23876 Eigenvalues --- 0.24633 0.28913 0.33641 0.33658 0.33685 Eigenvalues --- 0.33699 0.34005 0.37095 0.37198 0.37600 Eigenvalues --- 0.38034 0.38780 0.40450 0.41696 0.42154 Eigenvalues --- 0.44240 0.48118 0.49213 0.53379 0.66039 Eigenvalues --- 1.06279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.21678649D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47549 -0.41602 -0.05947 Iteration 1 RMS(Cart)= 0.00553852 RMS(Int)= 0.00002334 Iteration 2 RMS(Cart)= 0.00002343 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00007 0.00060 -0.00020 0.00040 2.63476 R2 2.64638 -0.00024 0.00027 -0.00082 -0.00055 2.64583 R3 2.05834 -0.00002 -0.00006 -0.00019 -0.00025 2.05809 R4 2.66109 -0.00062 0.00051 -0.00185 -0.00133 2.65975 R5 2.05694 -0.00001 0.00009 -0.00009 0.00000 2.05694 R6 2.65905 -0.00050 0.00032 -0.00097 -0.00065 2.65839 R7 2.80804 -0.00012 0.00060 -0.00072 -0.00012 2.80792 R8 2.65181 -0.00057 0.00060 -0.00189 -0.00129 2.65051 R9 2.83894 -0.00010 -0.00068 -0.00044 -0.00113 2.83781 R10 2.63539 0.00005 0.00059 -0.00020 0.00038 2.63577 R11 2.05907 -0.00001 0.00016 -0.00014 0.00002 2.05909 R12 2.05690 -0.00005 -0.00009 -0.00028 -0.00036 2.05654 R13 2.09269 -0.00011 -0.00126 -0.00069 -0.00195 2.09073 R14 3.46507 0.00128 -0.00148 0.00242 0.00095 3.46602 R15 2.10937 -0.00082 0.00202 -0.00187 0.00015 2.10952 R16 2.09082 0.00065 -0.00070 0.00158 0.00087 2.09170 R17 2.70306 0.00049 0.00201 0.00184 0.00384 2.70690 R18 2.10072 -0.00102 -0.00079 -0.00258 -0.00337 2.09735 R19 2.77163 -0.00046 0.00217 0.00026 0.00243 2.77406 R20 3.18361 -0.00231 -0.00391 -0.00531 -0.00922 3.17439 A1 2.09696 -0.00009 0.00012 -0.00017 -0.00005 2.09691 A2 2.09459 -0.00007 -0.00014 -0.00063 -0.00077 2.09381 A3 2.09163 0.00016 0.00002 0.00080 0.00082 2.09246 A4 2.10286 0.00004 -0.00004 0.00015 0.00010 2.10296 A5 2.08991 -0.00013 -0.00040 -0.00077 -0.00117 2.08874 A6 2.09040 0.00009 0.00043 0.00062 0.00105 2.09146 A7 2.07991 0.00004 -0.00007 -0.00008 -0.00015 2.07977 A8 2.07757 -0.00020 0.00070 -0.00093 -0.00022 2.07735 A9 2.12515 0.00016 -0.00060 0.00105 0.00043 2.12558 A10 2.09370 0.00013 0.00014 0.00036 0.00050 2.09420 A11 2.09657 -0.00011 -0.00130 0.00006 -0.00126 2.09531 A12 2.09253 -0.00002 0.00115 -0.00045 0.00071 2.09325 A13 2.10138 0.00001 -0.00008 0.00002 -0.00006 2.10132 A14 2.09067 0.00003 0.00046 0.00025 0.00071 2.09139 A15 2.09113 -0.00004 -0.00038 -0.00027 -0.00066 2.09047 A16 2.09146 -0.00013 -0.00005 -0.00031 -0.00036 2.09110 A17 2.09420 0.00017 0.00009 0.00079 0.00088 2.09508 A18 2.09751 -0.00004 -0.00004 -0.00048 -0.00051 2.09699 A19 1.94889 -0.00011 0.00084 -0.00114 -0.00030 1.94859 A20 2.01585 -0.00049 -0.00086 -0.00194 -0.00282 2.01303 A21 1.90172 0.00052 -0.00118 0.00377 0.00259 1.90431 A22 1.86102 0.00030 0.00307 0.00212 0.00519 1.86621 A23 1.83552 -0.00021 -0.00117 -0.00175 -0.00292 1.83260 A24 1.89156 -0.00001 -0.00072 -0.00115 -0.00186 1.88970 A25 1.96531 -0.00018 0.00130 -0.00175 -0.00047 1.96485 A26 1.90995 -0.00004 -0.00465 -0.00006 -0.00472 1.90523 A27 1.97236 0.00007 0.00323 0.00102 0.00425 1.97661 A28 1.91660 0.00004 -0.00047 -0.00104 -0.00153 1.91506 A29 1.89679 0.00018 0.00033 0.00243 0.00274 1.89954 A30 1.79506 -0.00006 0.00009 -0.00054 -0.00041 1.79465 A31 2.06430 0.00038 -0.00086 0.00429 0.00339 2.06769 A32 1.80709 -0.00013 -0.00224 -0.00201 -0.00425 1.80284 A33 1.78186 0.00009 -0.00125 -0.00026 -0.00153 1.78033 A34 1.90358 -0.00002 0.00237 0.00151 0.00388 1.90746 D1 0.00155 0.00005 0.00080 0.00158 0.00238 0.00393 D2 3.13745 0.00000 0.00012 0.00021 0.00033 3.13778 D3 -3.13828 0.00003 0.00028 0.00192 0.00219 -3.13608 D4 -0.00238 -0.00002 -0.00040 0.00054 0.00015 -0.00223 D5 0.00999 -0.00004 -0.00137 -0.00004 -0.00141 0.00858 D6 -3.13710 -0.00002 -0.00105 -0.00014 -0.00119 -3.13829 D7 -3.13337 -0.00003 -0.00086 -0.00037 -0.00123 -3.13460 D8 0.00272 0.00000 -0.00053 -0.00048 -0.00101 0.00172 D9 -0.01000 -0.00005 0.00037 -0.00355 -0.00317 -0.01317 D10 3.09671 -0.00003 0.00110 -0.00235 -0.00124 3.09547 D11 3.13728 0.00000 0.00105 -0.00217 -0.00112 3.13617 D12 -0.03919 0.00002 0.00178 -0.00097 0.00081 -0.03838 D13 0.00700 0.00005 -0.00097 0.00399 0.00302 0.01002 D14 -3.10491 0.00001 -0.00044 0.00516 0.00471 -3.10020 D15 -3.09873 0.00003 -0.00174 0.00280 0.00105 -3.09768 D16 0.07255 -0.00001 -0.00122 0.00397 0.00274 0.07529 D17 0.49659 -0.00018 -0.00788 -0.00719 -0.01507 0.48152 D18 2.62669 -0.00023 -0.00373 -0.00674 -0.01048 2.61621 D19 -1.52329 -0.00018 -0.00621 -0.00669 -0.01291 -1.53619 D20 -2.68083 -0.00015 -0.00712 -0.00598 -0.01310 -2.69392 D21 -0.55073 -0.00021 -0.00297 -0.00554 -0.00851 -0.55924 D22 1.58249 -0.00015 -0.00546 -0.00548 -0.01094 1.57155 D23 0.00445 -0.00005 0.00040 -0.00250 -0.00210 0.00235 D24 -3.13779 -0.00001 0.00172 -0.00204 -0.00032 -3.13811 D25 3.11643 0.00000 -0.00017 -0.00366 -0.00383 3.11260 D26 -0.02581 0.00004 0.00115 -0.00320 -0.00205 -0.02786 D27 -1.35502 0.00009 0.00867 -0.00214 0.00653 -1.34849 D28 0.78172 -0.00001 0.00561 -0.00471 0.00089 0.78261 D29 2.77060 -0.00006 0.00472 -0.00482 -0.00012 2.77047 D30 1.81624 0.00005 0.00921 -0.00099 0.00823 1.82446 D31 -2.33021 -0.00005 0.00615 -0.00356 0.00259 -2.32763 D32 -0.34133 -0.00011 0.00526 -0.00367 0.00157 -0.33976 D33 -0.01299 0.00004 0.00078 0.00050 0.00128 -0.01171 D34 3.13411 0.00001 0.00045 0.00060 0.00105 3.13516 D35 3.12925 0.00000 -0.00054 0.00004 -0.00050 3.12875 D36 -0.00683 -0.00002 -0.00087 0.00014 -0.00073 -0.00756 D37 2.18467 0.00026 0.00199 0.00659 0.00858 2.19325 D38 0.20755 0.00029 0.00062 0.00572 0.00635 0.21390 D39 -1.92209 0.00002 0.00489 0.00542 0.01031 -1.91177 D40 2.38399 0.00005 0.00352 0.00456 0.00808 2.39207 D41 0.04605 -0.00008 0.00470 0.00390 0.00860 0.05465 D42 -1.93107 -0.00005 0.00333 0.00304 0.00637 -1.92470 D43 -1.13897 -0.00007 -0.00932 0.00474 -0.00459 -1.14357 D44 1.02660 -0.00029 -0.01116 0.00180 -0.00936 1.01724 D45 3.04336 -0.00009 -0.01093 0.00387 -0.00708 3.03628 D46 0.62184 -0.00028 0.00578 -0.00542 0.00034 0.62218 D47 -1.28247 -0.00017 0.00800 -0.00359 0.00441 -1.27807 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.028218 0.001800 NO RMS Displacement 0.005543 0.001200 NO Predicted change in Energy=-3.108931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.839302 -1.127428 -0.132609 2 6 0 -4.445412 -1.147385 -0.107629 3 6 0 -3.715689 0.051998 -0.007689 4 6 0 -4.410088 1.274037 0.050664 5 6 0 -5.812321 1.285676 0.021225 6 6 0 -6.526404 0.090502 -0.062955 7 1 0 -1.834588 -0.914913 -0.421507 8 1 0 -6.395513 -2.060982 -0.204961 9 1 0 -3.919073 -2.098788 -0.158625 10 6 0 -2.233487 -0.010782 0.075965 11 6 0 -3.650905 2.568616 0.103746 12 1 0 -6.347441 2.233918 0.063284 13 1 0 -7.614468 0.103880 -0.079486 14 1 0 -3.235824 2.776958 1.108476 15 8 0 -0.489238 1.876533 0.467120 16 8 0 -2.591004 2.531928 -0.859127 17 16 0 -1.345463 1.426858 -0.637238 18 1 0 -1.931845 -0.112842 1.145891 19 1 0 -4.251469 3.442483 -0.224103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394256 0.000000 3 C 2.432361 1.407481 0.000000 4 C 2.800585 2.426847 1.406760 0.000000 5 C 2.418153 2.793713 2.432830 1.402590 0.000000 6 C 1.400112 2.421753 2.811521 2.427438 1.394791 7 H 4.020741 2.639880 2.155157 3.412864 4.567380 8 H 1.089095 2.155696 3.418341 3.889680 3.404614 9 H 2.152091 1.088486 2.165647 3.414798 3.882181 10 C 3.780516 2.493629 1.485888 2.527645 3.806816 11 C 4.301824 3.805862 2.519917 1.501703 2.514849 12 H 3.405176 3.883315 3.419347 2.162145 1.089626 13 H 2.161055 3.407252 3.899784 3.413833 2.157433 14 H 4.854134 4.282812 2.983539 2.180971 3.169286 15 O 6.164952 5.012557 3.736892 3.988671 5.374304 16 O 4.946732 4.188188 2.853054 2.391459 3.564414 17 S 5.193613 4.064099 2.811503 3.144597 4.517336 18 H 4.234639 2.993261 2.130733 3.043788 4.275374 19 H 4.838767 4.595440 3.439373 2.191533 2.673622 6 7 8 9 10 6 C 0.000000 7 H 4.811710 0.000000 8 H 2.160135 4.707696 0.000000 9 H 3.405924 2.411585 2.477162 0.000000 10 C 4.296357 1.106369 4.648085 2.693696 0.000000 11 C 3.799649 3.963568 5.390858 4.682458 2.943321 12 H 2.154575 5.524129 4.303537 4.971776 4.686518 13 H 1.088272 5.878939 2.487614 4.302785 5.384446 14 H 4.406496 4.234882 5.925742 5.083824 3.137236 15 O 6.318089 3.223631 7.130203 5.287579 2.599493 16 O 4.699130 3.555894 5.999754 4.868059 2.732689 17 S 5.381245 2.402015 6.152634 4.391209 1.834136 18 H 4.755274 1.763382 5.054145 3.097550 1.116310 19 H 4.054266 4.986701 5.906388 5.551618 4.010902 11 12 13 14 15 11 C 0.000000 12 H 2.717530 0.000000 13 H 4.671009 2.482498 0.000000 14 H 1.106879 3.327083 5.265844 0.000000 15 O 3.256862 5.882971 7.362742 2.960715 0.000000 16 O 1.432432 3.879494 5.633688 2.085017 2.570193 17 S 2.677262 5.114867 6.431313 2.905814 1.467970 18 H 3.351336 5.116328 5.817278 3.170600 2.549403 19 H 1.109868 2.436456 4.740985 1.802838 4.133324 16 17 18 19 16 O 0.000000 17 S 1.679817 0.000000 18 H 3.383696 2.427771 0.000000 19 H 1.997376 3.560660 4.460704 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 3.017831 -0.906994 0.110140 2 6 0 1.747095 -1.478094 0.055163 3 6 0 0.606321 -0.668381 -0.099765 4 6 0 0.762417 0.727239 -0.182544 5 6 0 2.043954 1.294104 -0.122657 6 6 0 3.169229 0.481724 0.016041 7 1 0 -0.751696 -2.292459 0.303800 8 1 0 3.895136 -1.542025 0.225037 9 1 0 1.638487 -2.558863 0.125485 10 6 0 -0.726604 -1.315019 -0.213920 11 6 0 -0.444591 1.613654 -0.294394 12 1 0 2.161576 2.375639 -0.183754 13 1 0 4.162129 0.925440 0.056062 14 1 0 -0.874741 1.619187 -1.314258 15 8 0 -3.061006 -0.281949 -0.704534 16 8 0 -1.434822 1.180420 0.645612 17 16 0 -2.133796 -0.332120 0.432436 18 1 0 -0.927732 -1.550848 -1.286338 19 1 0 -0.249725 2.660674 0.017991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4130950 0.6888807 0.5679433 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 341.2061452229 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 -0.000151 0.000314 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787524242079E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000235580 0.000104641 0.000021905 2 6 0.000206135 0.000083628 -0.000168881 3 6 0.000149376 -0.000192293 -0.000378880 4 6 -0.000481214 -0.000018456 0.000063341 5 6 0.000101225 0.000119956 0.000070550 6 6 -0.000003965 -0.000240971 -0.000027410 7 1 0.000208799 -0.000274943 -0.000022588 8 1 0.000010829 -0.000066799 -0.000014895 9 1 -0.000014026 -0.000030781 -0.000006712 10 6 -0.000730886 -0.000906770 0.002038441 11 6 -0.000011644 0.000433359 -0.000586634 12 1 0.000009190 0.000006949 -0.000000845 13 1 -0.000046089 0.000042890 0.000018438 14 1 0.000150040 -0.000065658 0.000431384 15 8 -0.000679453 -0.000259840 -0.001151467 16 8 0.000841829 -0.000246504 0.000406140 17 16 0.000451558 0.001756842 0.000088298 18 1 -0.000081731 0.000153150 -0.000817131 19 1 0.000155607 -0.000398400 0.000036946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038441 RMS 0.000496102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366586 RMS 0.000259442 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 15 16 17 18 19 DE= -3.88D-05 DEPred=-3.11D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 3.6549D+00 1.3251D-01 Trust test= 1.25D+00 RLast= 4.42D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00495 0.01199 0.01476 0.01568 0.01757 Eigenvalues --- 0.01784 0.01997 0.02112 0.02269 0.02296 Eigenvalues --- 0.02533 0.04814 0.05155 0.07176 0.07493 Eigenvalues --- 0.08050 0.10778 0.11092 0.11822 0.12464 Eigenvalues --- 0.13390 0.15805 0.16000 0.16012 0.16031 Eigenvalues --- 0.18563 0.21177 0.22002 0.22699 0.23539 Eigenvalues --- 0.24625 0.30472 0.33651 0.33684 0.33687 Eigenvalues --- 0.33699 0.34075 0.35973 0.37124 0.37370 Eigenvalues --- 0.38105 0.38414 0.39798 0.41772 0.42383 Eigenvalues --- 0.44802 0.48115 0.49440 0.52873 0.63611 Eigenvalues --- 1.05830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.11167876D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70431 -0.68104 -0.22644 0.20317 Iteration 1 RMS(Cart)= 0.00567575 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00002524 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 0.00020 0.00042 0.00069 0.00111 2.63587 R2 2.64583 -0.00004 -0.00021 -0.00009 -0.00029 2.64554 R3 2.05809 0.00005 -0.00005 0.00015 0.00010 2.05819 R4 2.65975 -0.00003 -0.00066 0.00057 -0.00009 2.65966 R5 2.05694 0.00002 0.00013 0.00004 0.00017 2.05711 R6 2.65839 0.00018 -0.00043 0.00079 0.00036 2.65875 R7 2.80792 0.00001 0.00022 -0.00026 -0.00005 2.80787 R8 2.65051 -0.00004 -0.00067 0.00049 -0.00019 2.65033 R9 2.83781 0.00032 -0.00016 0.00063 0.00048 2.83828 R10 2.63577 0.00017 0.00043 0.00058 0.00101 2.63679 R11 2.05909 0.00000 0.00010 0.00000 0.00010 2.05919 R12 2.05654 0.00005 -0.00014 0.00017 0.00002 2.05656 R13 2.09073 0.00031 -0.00031 0.00052 0.00022 2.09095 R14 3.46602 0.00137 0.00215 0.00167 0.00381 3.46983 R15 2.10952 -0.00082 -0.00257 -0.00061 -0.00318 2.10634 R16 2.09170 0.00044 0.00233 -0.00023 0.00210 2.09380 R17 2.70690 -0.00002 0.00119 0.00041 0.00160 2.70850 R18 2.09735 -0.00041 -0.00317 0.00014 -0.00303 2.09432 R19 2.77406 -0.00134 -0.00020 -0.00052 -0.00071 2.77335 R20 3.17439 -0.00096 -0.00314 -0.00227 -0.00541 3.16898 A1 2.09691 0.00000 0.00002 0.00000 0.00002 2.09693 A2 2.09381 -0.00004 -0.00095 0.00016 -0.00079 2.09302 A3 2.09246 0.00005 0.00093 -0.00016 0.00077 2.09323 A4 2.10296 0.00001 0.00006 0.00009 0.00014 2.10310 A5 2.08874 -0.00003 -0.00101 0.00003 -0.00098 2.08777 A6 2.09146 0.00002 0.00094 -0.00011 0.00083 2.09229 A7 2.07977 -0.00002 -0.00027 -0.00012 -0.00039 2.07938 A8 2.07735 0.00008 -0.00009 0.00063 0.00056 2.07791 A9 2.12558 -0.00006 0.00040 -0.00052 -0.00016 2.12542 A10 2.09420 0.00002 0.00060 -0.00015 0.00045 2.09465 A11 2.09531 -0.00009 -0.00145 -0.00008 -0.00154 2.09377 A12 2.09325 0.00007 0.00086 0.00018 0.00106 2.09431 A13 2.10132 0.00000 -0.00023 0.00012 -0.00012 2.10121 A14 2.09139 -0.00001 0.00056 -0.00012 0.00044 2.09183 A15 2.09047 0.00001 -0.00033 0.00000 -0.00033 2.09015 A16 2.09110 0.00000 -0.00022 0.00006 -0.00017 2.09094 A17 2.09508 0.00005 0.00094 -0.00013 0.00081 2.09589 A18 2.09699 -0.00004 -0.00072 0.00007 -0.00065 2.09634 A19 1.94859 0.00004 -0.00128 0.00045 -0.00078 1.94780 A20 2.01303 -0.00028 -0.00251 -0.00086 -0.00338 2.00965 A21 1.90431 0.00030 0.00515 0.00060 0.00575 1.91006 A22 1.86621 0.00002 0.00169 -0.00061 0.00110 1.86731 A23 1.83260 -0.00008 -0.00168 -0.00013 -0.00182 1.83078 A24 1.88970 0.00001 -0.00152 0.00061 -0.00088 1.88882 A25 1.96485 -0.00011 -0.00194 0.00032 -0.00160 1.96324 A26 1.90523 0.00015 -0.00128 -0.00001 -0.00132 1.90391 A27 1.97661 -0.00015 0.00133 -0.00036 0.00099 1.97760 A28 1.91506 0.00007 0.00011 -0.00067 -0.00056 1.91450 A29 1.89954 0.00013 0.00290 0.00021 0.00314 1.90267 A30 1.79465 -0.00008 -0.00108 0.00048 -0.00062 1.79404 A31 2.06769 0.00009 0.00073 0.00145 0.00220 2.06989 A32 1.80284 0.00019 -0.00152 0.00040 -0.00113 1.80171 A33 1.78033 0.00008 -0.00049 0.00012 -0.00040 1.77993 A34 1.90746 -0.00020 -0.00053 0.00085 0.00034 1.90779 D1 0.00393 0.00000 0.00257 -0.00099 0.00157 0.00550 D2 3.13778 -0.00003 -0.00003 -0.00009 -0.00012 3.13766 D3 -3.13608 0.00001 0.00258 -0.00067 0.00191 -3.13417 D4 -0.00223 -0.00002 -0.00002 0.00024 0.00022 -0.00201 D5 0.00858 0.00002 -0.00129 0.00182 0.00053 0.00910 D6 -3.13829 0.00002 -0.00080 0.00082 0.00002 -3.13827 D7 -3.13460 0.00001 -0.00131 0.00150 0.00019 -3.13441 D8 0.00172 0.00000 -0.00082 0.00049 -0.00032 0.00140 D9 -0.01317 -0.00004 -0.00478 0.00019 -0.00458 -0.01776 D10 3.09547 -0.00008 -0.00368 -0.00034 -0.00402 3.09144 D11 3.13617 -0.00001 -0.00217 -0.00072 -0.00288 3.13329 D12 -0.03838 -0.00005 -0.00107 -0.00125 -0.00232 -0.04069 D13 0.01002 0.00006 0.00575 -0.00022 0.00553 0.01555 D14 -3.10020 0.00005 0.00489 0.00141 0.00630 -3.09390 D15 -3.09768 0.00010 0.00463 0.00030 0.00494 -3.09274 D16 0.07529 0.00008 0.00377 0.00193 0.00571 0.08100 D17 0.48152 0.00002 -0.00820 -0.00239 -0.01059 0.47093 D18 2.61621 -0.00013 -0.00883 -0.00351 -0.01233 2.60387 D19 -1.53619 -0.00009 -0.00855 -0.00285 -0.01142 -1.54761 D20 -2.69392 -0.00002 -0.00709 -0.00292 -0.01002 -2.70394 D21 -0.55924 -0.00017 -0.00772 -0.00405 -0.01176 -0.57100 D22 1.57155 -0.00012 -0.00743 -0.00339 -0.01084 1.56070 D23 0.00235 -0.00005 -0.00456 0.00106 -0.00351 -0.00116 D24 -3.13811 -0.00002 -0.00164 -0.00062 -0.00225 -3.14036 D25 3.11260 -0.00003 -0.00375 -0.00058 -0.00432 3.10828 D26 -0.02786 -0.00001 -0.00082 -0.00225 -0.00307 -0.03093 D27 -1.34849 0.00001 0.00298 -0.00025 0.00272 -1.34577 D28 0.78261 0.00013 0.00089 -0.00090 0.00000 0.78261 D29 2.77047 0.00004 -0.00052 -0.00051 -0.00101 2.76946 D30 1.82446 0.00000 0.00212 0.00138 0.00350 1.82796 D31 -2.32763 0.00012 0.00003 0.00074 0.00078 -2.32684 D32 -0.33976 0.00002 -0.00137 0.00113 -0.00023 -0.33999 D33 -0.01171 0.00000 0.00230 -0.00186 0.00044 -0.01126 D34 3.13516 0.00001 0.00180 -0.00085 0.00095 3.13611 D35 3.12875 -0.00002 -0.00063 -0.00018 -0.00081 3.12794 D36 -0.00756 -0.00002 -0.00113 0.00082 -0.00030 -0.00787 D37 2.19325 0.00016 0.00466 0.00564 0.01029 2.20354 D38 0.21390 0.00028 0.00592 0.00455 0.01045 0.22435 D39 -1.91177 0.00004 0.00264 0.00515 0.00778 -1.90400 D40 2.39207 0.00016 0.00390 0.00405 0.00793 2.39999 D41 0.05465 -0.00004 0.00082 0.00499 0.00581 0.06045 D42 -1.92470 0.00008 0.00208 0.00389 0.00596 -1.91874 D43 -1.14357 -0.00010 -0.00233 0.00166 -0.00065 -1.14421 D44 1.01724 -0.00009 -0.00549 0.00161 -0.00389 1.01336 D45 3.03628 0.00005 -0.00268 0.00182 -0.00085 3.03544 D46 0.62218 -0.00019 -0.00170 -0.00332 -0.00504 0.61714 D47 -1.27807 -0.00038 0.00042 -0.00412 -0.00372 -1.28179 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.029245 0.001800 NO RMS Displacement 0.005680 0.001200 NO Predicted change in Energy=-1.468800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.839857 -1.127298 -0.137013 2 6 0 -4.445378 -1.146718 -0.111717 3 6 0 -3.716124 0.052362 -0.005609 4 6 0 -4.411348 1.274140 0.052987 5 6 0 -5.813503 1.285532 0.024416 6 6 0 -6.527477 0.089929 -0.063410 7 1 0 -1.834479 -0.918029 -0.406031 8 1 0 -6.394921 -2.061359 -0.212388 9 1 0 -3.919484 -2.098301 -0.165750 10 6 0 -2.234233 -0.009756 0.083401 11 6 0 -3.650830 2.568297 0.104379 12 1 0 -6.349249 2.233372 0.068786 13 1 0 -7.615546 0.103731 -0.080107 14 1 0 -3.232177 2.774157 1.109365 15 8 0 -0.485211 1.877543 0.454619 16 8 0 -2.592146 2.528405 -0.860959 17 16 0 -1.348190 1.425149 -0.642847 18 1 0 -1.930362 -0.102655 1.151774 19 1 0 -4.249018 3.441764 -0.223453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394844 0.000000 3 C 2.432921 1.407431 0.000000 4 C 2.800650 2.426693 1.406952 0.000000 5 C 2.418367 2.793946 2.433230 1.402492 0.000000 6 C 1.399957 2.422141 2.812199 2.427737 1.395328 7 H 4.019852 2.637368 2.154665 3.414170 4.568762 8 H 1.089150 2.155787 3.418556 3.889799 3.405260 9 H 2.152093 1.088575 2.166183 3.415133 3.882498 10 C 3.781270 2.493975 1.485860 2.527676 3.806891 11 C 4.302038 3.805172 2.519184 1.501955 2.515757 12 H 3.405281 3.883596 3.419896 2.162368 1.089677 13 H 2.161421 3.408018 3.900472 3.413862 2.157530 14 H 4.855389 4.282074 2.980863 2.180924 3.171177 15 O 6.168576 5.014958 3.739237 3.992487 5.378312 16 O 4.943267 4.183582 2.850568 2.391229 3.564514 17 S 5.190946 4.060685 2.810289 3.144825 4.517051 18 H 4.242053 3.001963 2.133662 3.042727 4.275135 19 H 4.838860 4.594041 3.437947 2.191202 2.675517 6 7 8 9 10 6 C 0.000000 7 H 4.812234 0.000000 8 H 2.160510 4.705563 0.000000 9 H 3.405944 2.407908 2.476152 0.000000 10 C 4.296910 1.106484 4.648428 2.695211 0.000000 11 C 3.800731 3.964103 5.391111 4.682123 2.941691 12 H 2.154899 5.526294 4.304168 4.972138 4.686704 13 H 1.088284 5.879707 2.488983 4.303156 5.384992 14 H 4.409023 4.228738 5.927242 5.083223 3.130283 15 O 6.322412 3.221252 7.133338 5.290219 2.599765 16 O 4.697774 3.557938 5.995637 4.863285 2.731699 17 S 5.379923 2.404795 6.149025 4.387923 1.836154 18 H 4.758911 1.760905 5.062583 3.110479 1.114625 19 H 4.056081 4.987096 5.906724 5.550157 4.008306 11 12 13 14 15 11 C 0.000000 12 H 2.719358 0.000000 13 H 4.671947 2.482146 0.000000 14 H 1.107992 3.330374 5.268770 0.000000 15 O 3.258980 5.887480 7.367090 2.962842 0.000000 16 O 1.433277 3.881661 5.632346 2.086196 2.567789 17 S 2.677179 5.115685 6.429818 2.905078 1.467592 18 H 3.345300 5.114338 5.820777 3.157938 2.548660 19 H 1.108264 2.440612 4.743050 1.804458 4.131926 16 17 18 19 16 O 0.000000 17 S 1.676953 0.000000 18 H 3.378095 2.427709 0.000000 19 H 1.996463 3.557728 4.453125 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 3.017098 -0.907729 0.114374 2 6 0 1.745439 -1.478016 0.057415 3 6 0 0.605873 -0.667911 -0.103767 4 6 0 0.763457 0.727813 -0.185203 5 6 0 2.045223 1.293834 -0.124538 6 6 0 3.170009 0.480505 0.017912 7 1 0 -0.751788 -2.295545 0.283724 8 1 0 3.893101 -1.544082 0.232355 9 1 0 1.636725 -2.558741 0.129591 10 6 0 -0.727006 -1.313283 -0.225053 11 6 0 -0.444224 1.613938 -0.295471 12 1 0 2.164134 2.375218 -0.186711 13 1 0 4.162881 0.924182 0.059360 14 1 0 -0.875820 1.616988 -1.315942 15 8 0 -3.065645 -0.280290 -0.696724 16 8 0 -1.433103 1.177722 0.645867 17 16 0 -2.131886 -0.331954 0.434316 18 1 0 -0.933058 -1.540372 -1.296669 19 1 0 -0.251227 2.659252 0.018089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4152553 0.6887345 0.5679834 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 341.2124123053 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 -0.000134 0.000161 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787786529708E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000150308 0.000154073 -0.000015640 2 6 -0.000159576 0.000106366 0.000059326 3 6 0.000111114 -0.000472903 -0.000256550 4 6 -0.000454663 0.000132483 0.000130259 5 6 0.000060389 -0.000135499 -0.000131276 6 6 0.000242140 0.000039822 0.000025675 7 1 0.000287736 -0.000145261 -0.000066904 8 1 -0.000011157 0.000007086 -0.000044125 9 1 0.000016599 0.000064233 0.000003903 10 6 -0.000638948 -0.000615982 0.000873023 11 6 0.000637636 -0.000304189 -0.000082440 12 1 0.000061090 -0.000029579 0.000000983 13 1 -0.000015196 -0.000011243 0.000045092 14 1 -0.000065765 0.000017552 -0.000090058 15 8 -0.000401169 -0.000198502 -0.000908425 16 8 -0.000045357 0.000385615 0.000401030 17 16 0.000714265 0.000707210 0.000229677 18 1 -0.000262398 0.000164003 -0.000163577 19 1 -0.000227047 0.000134715 -0.000009972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908425 RMS 0.000310997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976408 RMS 0.000171765 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 15 16 17 18 19 20 DE= -2.62D-05 DEPred=-1.47D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 3.6549D+00 1.2082D-01 Trust test= 1.79D+00 RLast= 4.03D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00453 0.00963 0.01479 0.01561 0.01650 Eigenvalues --- 0.01758 0.01932 0.02103 0.02181 0.02275 Eigenvalues --- 0.02498 0.04467 0.04937 0.07011 0.07678 Eigenvalues --- 0.08122 0.10772 0.11294 0.11813 0.12488 Eigenvalues --- 0.14013 0.15895 0.16000 0.16007 0.16025 Eigenvalues --- 0.18768 0.21337 0.22003 0.22684 0.23640 Eigenvalues --- 0.24644 0.29470 0.33649 0.33672 0.33685 Eigenvalues --- 0.33715 0.34031 0.36854 0.37182 0.37800 Eigenvalues --- 0.38220 0.39639 0.39951 0.42234 0.44352 Eigenvalues --- 0.46857 0.48116 0.49540 0.53416 0.61636 Eigenvalues --- 0.99407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.51881925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54353 -0.43410 -0.18959 0.07045 0.00972 Iteration 1 RMS(Cart)= 0.00619036 RMS(Int)= 0.00002325 Iteration 2 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63587 -0.00022 0.00055 -0.00016 0.00038 2.63626 R2 2.64554 -0.00014 -0.00027 -0.00029 -0.00055 2.64499 R3 2.05819 0.00000 0.00004 -0.00001 0.00003 2.05822 R4 2.65966 -0.00023 -0.00028 -0.00075 -0.00104 2.65862 R5 2.05711 -0.00005 0.00008 -0.00013 -0.00006 2.05705 R6 2.65875 0.00018 0.00007 0.00015 0.00021 2.65897 R7 2.80787 -0.00016 -0.00014 -0.00030 -0.00045 2.80742 R8 2.65033 -0.00027 -0.00034 -0.00082 -0.00116 2.64916 R9 2.83828 0.00015 0.00025 -0.00007 0.00018 2.83847 R10 2.63679 -0.00020 0.00049 -0.00014 0.00036 2.63714 R11 2.05919 -0.00006 0.00003 -0.00011 -0.00009 2.05911 R12 2.05656 0.00001 -0.00001 0.00002 0.00001 2.05657 R13 2.09095 0.00025 0.00012 0.00038 0.00050 2.09145 R14 3.46983 0.00091 0.00242 0.00137 0.00379 3.47361 R15 2.10634 -0.00024 -0.00205 -0.00040 -0.00245 2.10388 R16 2.09380 -0.00010 0.00135 -0.00043 0.00093 2.09473 R17 2.70850 -0.00024 0.00095 -0.00013 0.00083 2.70933 R18 2.09432 0.00023 -0.00188 0.00027 -0.00161 2.09270 R19 2.77335 -0.00098 -0.00049 -0.00071 -0.00120 2.77215 R20 3.16898 -0.00003 -0.00330 -0.00042 -0.00371 3.16527 A1 2.09693 0.00003 -0.00002 0.00007 0.00006 2.09699 A2 2.09302 0.00000 -0.00049 -0.00007 -0.00056 2.09247 A3 2.09323 -0.00003 0.00050 -0.00001 0.00050 2.09373 A4 2.10310 -0.00003 0.00009 -0.00016 -0.00008 2.10302 A5 2.08777 0.00006 -0.00059 0.00020 -0.00038 2.08738 A6 2.09229 -0.00003 0.00049 -0.00004 0.00046 2.09275 A7 2.07938 0.00000 -0.00021 0.00006 -0.00015 2.07923 A8 2.07791 0.00012 0.00016 0.00096 0.00115 2.07906 A9 2.12542 -0.00012 0.00006 -0.00103 -0.00099 2.12443 A10 2.09465 -0.00004 0.00028 0.00018 0.00046 2.09511 A11 2.09377 0.00006 -0.00075 -0.00099 -0.00176 2.09202 A12 2.09431 -0.00001 0.00046 0.00080 0.00127 2.09559 A13 2.10121 -0.00001 -0.00006 -0.00022 -0.00028 2.10093 A14 2.09183 -0.00003 0.00024 0.00005 0.00030 2.09212 A15 2.09015 0.00005 -0.00019 0.00017 -0.00001 2.09013 A16 2.09094 0.00005 -0.00012 0.00008 -0.00004 2.09090 A17 2.09589 -0.00004 0.00052 0.00001 0.00053 2.09642 A18 2.09634 -0.00002 -0.00040 -0.00009 -0.00049 2.09585 A19 1.94780 0.00012 -0.00060 0.00061 0.00002 1.94783 A20 2.00965 -0.00007 -0.00200 -0.00100 -0.00303 2.00662 A21 1.91006 -0.00005 0.00360 0.00037 0.00398 1.91404 A22 1.86731 -0.00012 0.00065 -0.00084 -0.00018 1.86713 A23 1.83078 0.00004 -0.00111 0.00034 -0.00078 1.83001 A24 1.88882 0.00009 -0.00056 0.00063 0.00009 1.88891 A25 1.96324 0.00002 -0.00114 0.00058 -0.00056 1.96268 A26 1.90391 0.00009 -0.00045 -0.00137 -0.00184 1.90207 A27 1.97760 -0.00015 0.00046 -0.00010 0.00037 1.97797 A28 1.91450 0.00006 -0.00039 0.00057 0.00018 1.91469 A29 1.90267 0.00000 0.00195 -0.00008 0.00187 1.90454 A30 1.79404 -0.00002 -0.00039 0.00040 0.00000 1.79404 A31 2.06989 -0.00002 0.00172 -0.00108 0.00064 2.07054 A32 1.80171 0.00029 -0.00070 0.00045 -0.00025 1.80146 A33 1.77993 -0.00005 -0.00018 -0.00055 -0.00076 1.77917 A34 1.90779 -0.00015 0.00021 0.00071 0.00094 1.90873 D1 0.00550 -0.00003 0.00098 -0.00065 0.00033 0.00583 D2 3.13766 -0.00003 -0.00005 -0.00020 -0.00025 3.13742 D3 -3.13417 -0.00002 0.00123 -0.00083 0.00040 -3.13377 D4 -0.00201 -0.00001 0.00020 -0.00038 -0.00018 -0.00218 D5 0.00910 0.00004 0.00036 0.00028 0.00065 0.00975 D6 -3.13827 0.00004 0.00006 0.00069 0.00075 -3.13752 D7 -3.13441 0.00002 0.00011 0.00046 0.00058 -3.13384 D8 0.00140 0.00002 -0.00020 0.00087 0.00068 0.00207 D9 -0.01776 0.00001 -0.00290 0.00088 -0.00202 -0.01978 D10 3.09144 -0.00004 -0.00250 0.00061 -0.00190 3.08954 D11 3.13329 0.00000 -0.00186 0.00042 -0.00144 3.13185 D12 -0.04069 -0.00005 -0.00147 0.00015 -0.00132 -0.04201 D13 0.01555 0.00001 0.00349 -0.00074 0.00276 0.01831 D14 -3.09390 0.00002 0.00401 -0.00025 0.00376 -3.09014 D15 -3.09274 0.00006 0.00309 -0.00050 0.00259 -3.09014 D16 0.08100 0.00006 0.00361 -0.00002 0.00359 0.08459 D17 0.47093 0.00006 -0.00608 -0.00346 -0.00953 0.46140 D18 2.60387 -0.00005 -0.00722 -0.00485 -0.01206 2.59181 D19 -1.54761 -0.00003 -0.00657 -0.00445 -0.01102 -1.55863 D20 -2.70394 0.00001 -0.00568 -0.00371 -0.00939 -2.71333 D21 -0.57100 -0.00010 -0.00682 -0.00511 -0.01192 -0.58292 D22 1.56070 -0.00007 -0.00617 -0.00470 -0.01088 1.54982 D23 -0.00116 -0.00001 -0.00220 0.00038 -0.00182 -0.00298 D24 -3.14036 -0.00001 -0.00155 0.00065 -0.00090 -3.14126 D25 3.10828 -0.00001 -0.00274 -0.00013 -0.00288 3.10540 D26 -0.03093 -0.00002 -0.00209 0.00013 -0.00196 -0.03288 D27 -1.34577 0.00000 0.00073 0.00465 0.00538 -1.34039 D28 0.78261 0.00015 -0.00085 0.00480 0.00396 0.78656 D29 2.76946 0.00010 -0.00136 0.00438 0.00302 2.77249 D30 1.82796 0.00000 0.00125 0.00514 0.00640 1.83436 D31 -2.32684 0.00016 -0.00033 0.00529 0.00497 -2.32187 D32 -0.33999 0.00011 -0.00084 0.00487 0.00404 -0.33595 D33 -0.01126 -0.00002 0.00025 -0.00015 0.00010 -0.01116 D34 3.13611 -0.00001 0.00055 -0.00055 0.00000 3.13611 D35 3.12794 -0.00001 -0.00040 -0.00042 -0.00082 3.12712 D36 -0.00787 -0.00001 -0.00010 -0.00082 -0.00092 -0.00879 D37 2.20354 0.00010 0.00620 0.00588 0.01207 2.21561 D38 0.22435 0.00018 0.00627 0.00515 0.01141 0.23576 D39 -1.90400 0.00012 0.00454 0.00533 0.00986 -1.89414 D40 2.39999 0.00020 0.00460 0.00460 0.00920 2.40919 D41 0.06045 0.00015 0.00331 0.00561 0.00892 0.06937 D42 -1.91874 0.00023 0.00338 0.00488 0.00826 -1.91048 D43 -1.14421 -0.00006 0.00072 -0.00380 -0.00308 -1.14729 D44 1.01336 0.00006 -0.00126 -0.00361 -0.00487 1.00849 D45 3.03544 0.00008 0.00060 -0.00326 -0.00265 3.03279 D46 0.61714 -0.00008 -0.00368 -0.00114 -0.00483 0.61231 D47 -1.28179 -0.00033 -0.00289 -0.00165 -0.00453 -1.28632 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.031077 0.001800 NO RMS Displacement 0.006196 0.001200 NO Predicted change in Energy=-1.066450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840133 -1.126974 -0.141219 2 6 0 -4.445489 -1.146287 -0.113852 3 6 0 -3.716944 0.052158 -0.003084 4 6 0 -4.412675 1.273773 0.055619 5 6 0 -5.814189 1.285357 0.025893 6 6 0 -6.527954 0.089671 -0.065435 7 1 0 -1.833697 -0.920236 -0.390978 8 1 0 -6.394446 -2.061227 -0.219874 9 1 0 -3.919774 -2.097845 -0.169411 10 6 0 -2.235507 -0.008330 0.090545 11 6 0 -3.650309 2.566952 0.107043 12 1 0 -6.350128 2.232993 0.071199 13 1 0 -7.616009 0.103839 -0.083010 14 1 0 -3.226728 2.769052 1.111269 15 8 0 -0.479932 1.878701 0.438174 16 8 0 -2.595468 2.525308 -0.863069 17 16 0 -1.352061 1.423437 -0.649987 18 1 0 -1.930623 -0.091360 1.158088 19 1 0 -4.247468 3.441282 -0.217469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395046 0.000000 3 C 2.432564 1.406882 0.000000 4 C 2.799995 2.426208 1.407065 0.000000 5 C 2.418252 2.793879 2.433117 1.401878 0.000000 6 C 1.399667 2.422105 2.811951 2.427170 1.395516 7 H 4.019534 2.636163 2.154677 3.415297 4.569764 8 H 1.089164 2.155641 3.417955 3.889157 3.405397 9 H 2.152014 1.088544 2.165945 3.414879 3.882398 10 C 3.781324 2.494142 1.485625 2.526869 3.805887 11 C 4.301402 3.803847 2.518086 1.502052 2.516238 12 H 3.405084 3.883481 3.419827 2.161960 1.089632 13 H 2.161487 3.408220 3.900227 3.413109 2.157405 14 H 4.855681 4.279741 2.977181 2.180992 3.174011 15 O 6.172644 5.018060 3.742888 3.997343 5.382967 16 O 4.938430 4.179057 2.848465 2.390098 3.562008 17 S 5.187122 4.057120 2.809192 3.144461 4.515138 18 H 4.247936 3.009195 2.135383 3.039672 4.273090 19 H 4.838529 4.593010 3.437089 2.190883 2.676164 6 7 8 9 10 6 C 0.000000 7 H 4.812685 0.000000 8 H 2.160565 4.704420 0.000000 9 H 3.405678 2.405737 2.475457 0.000000 10 C 4.296397 1.106747 4.648389 2.696369 0.000000 11 C 3.800988 3.963406 5.390474 4.680745 2.938370 12 H 2.155022 5.527623 4.304302 4.971989 4.685510 13 H 1.088290 5.880366 2.489671 4.303142 5.384469 14 H 4.411554 4.219968 5.927730 5.080074 3.120617 15 O 6.327149 3.217797 7.137054 5.292881 2.600726 16 O 4.693931 3.560188 5.990179 4.858858 2.730984 17 S 5.376848 2.406629 6.144390 4.384465 1.838157 18 H 4.760801 1.759556 5.069997 3.121691 1.113327 19 H 4.056726 4.987910 5.906533 5.549021 4.005332 11 12 13 14 15 11 C 0.000000 12 H 2.720632 0.000000 13 H 4.672240 2.481841 0.000000 14 H 1.108484 3.335376 5.272139 0.000000 15 O 3.261077 5.892316 7.371930 2.964907 0.000000 16 O 1.433715 3.880177 5.628307 2.087082 2.566481 17 S 2.676315 5.114309 6.426496 2.902944 1.466959 18 H 3.335962 5.110378 5.822545 3.140707 2.550279 19 H 1.107411 2.442226 4.743804 1.805367 4.131084 16 17 18 19 16 O 0.000000 17 S 1.674988 0.000000 18 H 3.372543 2.428679 0.000000 19 H 1.996225 3.555580 4.442915 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 3.015874 -0.908198 0.118808 2 6 0 1.743979 -1.478050 0.057926 3 6 0 0.605903 -0.667849 -0.108431 4 6 0 0.764541 0.727942 -0.188625 5 6 0 2.045712 1.293460 -0.124975 6 6 0 3.169808 0.479571 0.021509 7 1 0 -0.752922 -2.298098 0.263747 8 1 0 3.890823 -1.545332 0.240469 9 1 0 1.634953 -2.558678 0.130615 10 6 0 -0.727110 -1.311118 -0.236346 11 6 0 -0.444056 1.612904 -0.299505 12 1 0 2.165314 2.374728 -0.187043 13 1 0 4.162586 0.923252 0.065262 14 1 0 -0.877616 1.611549 -1.319682 15 8 0 -3.071654 -0.279389 -0.686262 16 8 0 -1.430033 1.176217 0.645320 17 16 0 -2.129273 -0.331479 0.436757 18 1 0 -0.936930 -1.528576 -1.307880 19 1 0 -0.252242 2.658218 0.011762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4181382 0.6887737 0.5681593 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 341.2450292971 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 -0.000180 0.000149 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787936984982E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163363 0.000031792 -0.000045322 2 6 -0.000302984 -0.000174855 0.000114182 3 6 0.000314617 -0.000448449 -0.000104629 4 6 -0.000116798 0.000340963 0.000216204 5 6 -0.000226692 -0.000095646 -0.000243803 6 6 0.000132757 0.000110148 0.000072221 7 1 0.000278561 -0.000002724 -0.000015291 8 1 -0.000045417 0.000027709 -0.000046144 9 1 0.000046764 0.000045411 0.000008468 10 6 -0.000320982 -0.000397075 -0.000049036 11 6 0.000833426 -0.000621507 0.000141476 12 1 0.000036421 -0.000006408 0.000014660 13 1 -0.000017700 -0.000049018 0.000035566 14 1 -0.000172797 0.000086596 -0.000351596 15 8 -0.000106280 -0.000087086 -0.000521678 16 8 -0.000529147 0.000882938 0.000414126 17 16 0.000764151 -0.000268432 0.000098690 18 1 -0.000325617 0.000186337 0.000284004 19 1 -0.000405644 0.000439306 -0.000022100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882938 RMS 0.000301828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704453 RMS 0.000159438 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 15 16 17 18 19 20 21 DE= -1.50D-05 DEPred=-1.07D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 3.6549D+00 1.2338D-01 Trust test= 1.41D+00 RLast= 4.11D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00425 0.00695 0.01484 0.01530 0.01585 Eigenvalues --- 0.01758 0.01919 0.02099 0.02164 0.02275 Eigenvalues --- 0.02496 0.04319 0.04939 0.06831 0.07656 Eigenvalues --- 0.08138 0.10749 0.11667 0.11767 0.12580 Eigenvalues --- 0.13947 0.15894 0.16000 0.16013 0.16082 Eigenvalues --- 0.18411 0.21313 0.22002 0.22685 0.23977 Eigenvalues --- 0.24656 0.27715 0.33649 0.33668 0.33685 Eigenvalues --- 0.33712 0.34032 0.37145 0.37334 0.37814 Eigenvalues --- 0.38393 0.39614 0.40561 0.42209 0.44601 Eigenvalues --- 0.47700 0.48136 0.52325 0.58321 0.62278 Eigenvalues --- 0.97773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.94578885D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71874 -0.53589 -0.37376 0.16831 0.02260 Iteration 1 RMS(Cart)= 0.00693015 RMS(Int)= 0.00003223 Iteration 2 RMS(Cart)= 0.00003943 RMS(Int)= 0.00001009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63626 -0.00013 0.00037 0.00011 0.00049 2.63674 R2 2.64499 -0.00001 -0.00036 -0.00001 -0.00036 2.64463 R3 2.05822 0.00000 0.00009 -0.00002 0.00007 2.05829 R4 2.65862 0.00012 -0.00054 0.00020 -0.00034 2.65829 R5 2.05705 -0.00002 -0.00002 0.00002 0.00000 2.05705 R6 2.65897 0.00040 0.00033 0.00053 0.00086 2.65982 R7 2.80742 -0.00010 -0.00034 -0.00026 -0.00061 2.80682 R8 2.64916 0.00010 -0.00065 0.00032 -0.00033 2.64883 R9 2.83847 0.00015 0.00046 0.00001 0.00047 2.83894 R10 2.63714 -0.00011 0.00034 0.00016 0.00050 2.63764 R11 2.05911 -0.00002 -0.00006 0.00003 -0.00003 2.05908 R12 2.05657 0.00002 0.00008 0.00000 0.00008 2.05665 R13 2.09145 0.00011 0.00081 -0.00024 0.00057 2.09202 R14 3.47361 0.00047 0.00329 0.00134 0.00462 3.47823 R15 2.10388 0.00017 -0.00243 0.00028 -0.00215 2.10173 R16 2.09473 -0.00037 0.00090 -0.00068 0.00022 2.09495 R17 2.70933 -0.00025 0.00008 0.00037 0.00046 2.70979 R18 2.09270 0.00057 -0.00102 0.00058 -0.00044 2.09227 R19 2.77215 -0.00048 -0.00153 -0.00021 -0.00174 2.77041 R20 3.16527 0.00070 -0.00176 -0.00154 -0.00330 3.16196 A1 2.09699 0.00006 0.00005 0.00008 0.00013 2.09712 A2 2.09247 0.00002 -0.00038 0.00004 -0.00035 2.09212 A3 2.09373 -0.00008 0.00034 -0.00011 0.00022 2.09395 A4 2.10302 -0.00003 -0.00005 -0.00005 -0.00011 2.10291 A5 2.08738 0.00008 -0.00021 0.00007 -0.00013 2.08725 A6 2.09275 -0.00005 0.00026 -0.00002 0.00024 2.09298 A7 2.07923 -0.00001 -0.00015 0.00005 -0.00009 2.07913 A8 2.07906 0.00015 0.00094 0.00054 0.00150 2.08056 A9 2.12443 -0.00013 -0.00080 -0.00058 -0.00140 2.12303 A10 2.09511 -0.00010 0.00031 -0.00014 0.00016 2.09527 A11 2.09202 0.00010 -0.00124 -0.00001 -0.00127 2.09075 A12 2.09559 0.00000 0.00091 0.00013 0.00106 2.09665 A13 2.10093 -0.00001 -0.00021 -0.00003 -0.00024 2.10069 A14 2.09212 -0.00003 0.00013 0.00012 0.00025 2.09237 A15 2.09013 0.00003 0.00007 -0.00009 -0.00001 2.09012 A16 2.09090 0.00010 0.00001 0.00011 0.00012 2.09102 A17 2.09642 -0.00010 0.00035 -0.00013 0.00023 2.09665 A18 2.09585 0.00000 -0.00037 0.00002 -0.00035 2.09551 A19 1.94783 0.00015 -0.00009 0.00078 0.00069 1.94852 A20 2.00662 0.00008 -0.00221 -0.00078 -0.00303 2.00359 A21 1.91404 -0.00025 0.00342 -0.00035 0.00309 1.91713 A22 1.86713 -0.00018 -0.00104 -0.00019 -0.00121 1.86593 A23 1.83001 0.00010 -0.00028 0.00037 0.00007 1.83008 A24 1.88891 0.00010 0.00029 0.00026 0.00057 1.88947 A25 1.96268 0.00007 -0.00065 0.00042 -0.00022 1.96246 A26 1.90207 0.00005 -0.00047 -0.00011 -0.00060 1.90148 A27 1.97797 -0.00008 -0.00049 0.00008 -0.00041 1.97756 A28 1.91469 0.00002 0.00033 -0.00022 0.00012 1.91481 A29 1.90454 -0.00009 0.00136 -0.00053 0.00084 1.90538 A30 1.79404 0.00003 -0.00003 0.00034 0.00031 1.79435 A31 2.07054 -0.00005 0.00028 0.00175 0.00202 2.07256 A32 1.80146 0.00026 0.00051 -0.00001 0.00050 1.80196 A33 1.77917 -0.00009 -0.00028 0.00006 -0.00027 1.77891 A34 1.90873 -0.00013 -0.00007 0.00076 0.00069 1.90942 D1 0.00583 -0.00004 0.00002 -0.00023 -0.00021 0.00562 D2 3.13742 -0.00002 -0.00026 -0.00036 -0.00063 3.13678 D3 -3.13377 -0.00003 0.00019 -0.00055 -0.00036 -3.13413 D4 -0.00218 -0.00001 -0.00009 -0.00068 -0.00078 -0.00296 D5 0.00975 0.00004 0.00090 0.00018 0.00109 0.01084 D6 -3.13752 0.00003 0.00082 0.00042 0.00124 -3.13628 D7 -3.13384 0.00003 0.00073 0.00051 0.00124 -3.13260 D8 0.00207 0.00002 0.00064 0.00074 0.00139 0.00346 D9 -0.01978 0.00003 -0.00167 0.00064 -0.00103 -0.02081 D10 3.08954 -0.00001 -0.00188 0.00095 -0.00093 3.08862 D11 3.13185 0.00001 -0.00138 0.00077 -0.00061 3.13124 D12 -0.04201 -0.00003 -0.00159 0.00108 -0.00051 -0.04252 D13 0.01831 -0.00002 0.00242 -0.00100 0.00142 0.01973 D14 -3.09014 -0.00001 0.00295 -0.00018 0.00278 -3.08735 D15 -3.09014 0.00001 0.00260 -0.00135 0.00125 -3.08889 D16 0.08459 0.00003 0.00313 -0.00052 0.00262 0.08721 D17 0.46140 0.00006 -0.00558 -0.00371 -0.00927 0.45212 D18 2.59181 -0.00001 -0.00873 -0.00392 -0.01263 2.57918 D19 -1.55863 -0.00001 -0.00726 -0.00440 -0.01167 -1.57030 D20 -2.71333 0.00002 -0.00578 -0.00337 -0.00914 -2.72247 D21 -0.58292 -0.00004 -0.00893 -0.00358 -0.01249 -0.59541 D22 1.54982 -0.00005 -0.00746 -0.00406 -0.01153 1.53829 D23 -0.00298 0.00002 -0.00153 0.00096 -0.00056 -0.00354 D24 -3.14126 0.00000 -0.00106 0.00060 -0.00046 3.14146 D25 3.10540 0.00001 -0.00211 0.00014 -0.00198 3.10342 D26 -0.03288 -0.00002 -0.00164 -0.00023 -0.00188 -0.03476 D27 -1.34039 -0.00002 0.00274 0.00112 0.00386 -1.33653 D28 0.78656 0.00010 0.00241 0.00104 0.00345 0.79002 D29 2.77249 0.00012 0.00180 0.00143 0.00323 2.77572 D30 1.83436 0.00000 0.00329 0.00195 0.00524 1.83960 D31 -2.32187 0.00012 0.00296 0.00187 0.00484 -2.31704 D32 -0.33595 0.00014 0.00235 0.00226 0.00461 -0.33134 D33 -0.01116 -0.00003 -0.00015 -0.00055 -0.00070 -0.01186 D34 3.13611 -0.00002 -0.00006 -0.00079 -0.00085 3.13526 D35 3.12712 0.00000 -0.00061 -0.00018 -0.00080 3.12633 D36 -0.00879 0.00000 -0.00053 -0.00042 -0.00095 -0.00974 D37 2.21561 0.00004 0.00885 0.00699 0.01582 2.23144 D38 0.23576 0.00013 0.00885 0.00616 0.01500 0.25076 D39 -1.89414 0.00015 0.00638 0.00733 0.01370 -1.88043 D40 2.40919 0.00024 0.00638 0.00650 0.01288 2.42208 D41 0.06937 0.00023 0.00568 0.00778 0.01347 0.08284 D42 -1.91048 0.00032 0.00569 0.00695 0.01265 -1.89783 D43 -1.14729 0.00003 -0.00103 0.00244 0.00142 -1.14587 D44 1.00849 0.00017 -0.00191 0.00274 0.00083 1.00933 D45 3.03279 0.00009 -0.00023 0.00222 0.00200 3.03479 D46 0.61231 -0.00005 -0.00470 -0.00552 -0.01023 0.60208 D47 -1.28632 -0.00026 -0.00512 -0.00579 -0.01091 -1.29723 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.039902 0.001800 NO RMS Displacement 0.006936 0.001200 NO Predicted change in Energy=-1.000458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840687 -1.126999 -0.145494 2 6 0 -4.445849 -1.146505 -0.115207 3 6 0 -3.717658 0.051543 -0.000153 4 6 0 -4.413825 1.273428 0.058612 5 6 0 -5.815109 1.285149 0.026416 6 6 0 -6.528629 0.089261 -0.068141 7 1 0 -1.832089 -0.922158 -0.375733 8 1 0 -6.394597 -2.061217 -0.227819 9 1 0 -3.920234 -2.098078 -0.171448 10 6 0 -2.236744 -0.006962 0.097796 11 6 0 -3.649910 2.565947 0.110938 12 1 0 -6.351299 2.232604 0.072193 13 1 0 -7.616705 0.103589 -0.086823 14 1 0 -3.223394 2.765095 1.114640 15 8 0 -0.470574 1.877785 0.417059 16 8 0 -2.597534 2.524515 -0.862214 17 16 0 -1.356039 1.421368 -0.658537 18 1 0 -1.931520 -0.079177 1.164841 19 1 0 -4.247136 3.441079 -0.210486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395304 0.000000 3 C 2.432558 1.406704 0.000000 4 C 2.799937 2.426379 1.407517 0.000000 5 C 2.418401 2.794256 2.433472 1.401702 0.000000 6 C 1.399477 2.422252 2.812045 2.427079 1.395779 7 H 4.020427 2.636275 2.155116 3.416814 4.571474 8 H 1.089200 2.155690 3.417834 3.889133 3.405673 9 H 2.152163 1.088543 2.165929 3.415203 3.882772 10 C 3.781809 2.494809 1.485303 2.525989 3.805173 11 C 4.301524 3.803545 2.517768 1.502301 2.517076 12 H 3.405150 3.883843 3.420281 2.161945 1.089618 13 H 2.161488 3.408500 3.900357 3.412933 2.157465 14 H 4.856599 4.278729 2.974966 2.181144 3.176705 15 O 6.179265 5.023191 3.748704 4.005367 5.391463 16 O 4.936120 4.177400 2.848406 2.389990 3.560685 17 S 5.183576 4.054146 2.808404 3.144240 4.513427 18 H 4.253997 3.016547 2.136489 3.035642 4.270791 19 H 4.838488 4.592874 3.437083 2.190641 2.676322 6 7 8 9 10 6 C 0.000000 7 H 4.814049 0.000000 8 H 2.160559 4.704871 0.000000 9 H 3.405707 2.405176 2.475279 0.000000 10 C 4.296169 1.107049 4.649057 2.698036 0.000000 11 C 3.801718 3.963357 5.390613 4.680378 2.935485 12 H 2.155240 5.529595 4.304507 4.972348 4.684643 13 H 1.088331 5.881956 2.489942 4.303300 5.384263 14 H 4.414027 4.213404 5.928913 5.078391 3.113158 15 O 6.335161 3.212775 7.143224 5.296601 2.602606 16 O 4.691963 3.564004 5.987410 4.857474 2.731330 17 S 5.373896 2.408053 6.140113 4.381649 1.840600 18 H 4.762564 1.758940 5.078094 3.133147 1.112187 19 H 4.057112 4.989749 5.906535 5.548932 4.003212 11 12 13 14 15 11 C 0.000000 12 H 2.722154 0.000000 13 H 4.673090 2.481782 0.000000 14 H 1.108600 3.339765 5.275254 0.000000 15 O 3.267331 5.901505 7.380302 2.975224 0.000000 16 O 1.433959 3.879314 5.626205 2.087471 2.564909 17 S 2.676565 5.113188 6.423343 2.904613 1.466039 18 H 3.325696 5.106139 5.824207 3.124314 2.554064 19 H 1.107181 2.442913 4.744273 1.805814 4.135229 16 17 18 19 16 O 0.000000 17 S 1.673239 0.000000 18 H 3.366264 2.430539 0.000000 19 H 1.996504 3.555056 4.432359 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 3.015135 -0.909206 0.123634 2 6 0 1.743047 -1.478676 0.057541 3 6 0 0.606230 -0.668048 -0.113767 4 6 0 0.765956 0.728166 -0.192367 5 6 0 2.046962 1.293067 -0.123955 6 6 0 3.170200 0.478252 0.026423 7 1 0 -0.755062 -2.300355 0.242580 8 1 0 3.889090 -1.546954 0.249469 9 1 0 1.633467 -2.559286 0.129652 10 6 0 -0.727070 -1.308581 -0.248499 11 6 0 -0.443186 1.612601 -0.304875 12 1 0 2.167497 2.374264 -0.185206 13 1 0 4.163051 0.921576 0.073068 14 1 0 -0.876927 1.608650 -1.325094 15 8 0 -3.080361 -0.280999 -0.672359 16 8 0 -1.428574 1.176648 0.641271 17 16 0 -2.126356 -0.330733 0.439699 18 1 0 -0.940152 -1.515021 -1.320386 19 1 0 -0.251421 2.658205 0.004620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4204493 0.6884846 0.5679513 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 341.2283927558 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000184 0.000164 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788098854132E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288431 -0.000016178 -0.000057842 2 6 -0.000370074 -0.000150833 0.000155162 3 6 0.000152436 -0.000281605 0.000013041 4 6 0.000080662 0.000265307 0.000157246 5 6 -0.000196610 -0.000182723 -0.000251932 6 6 0.000143299 0.000248869 0.000096003 7 1 0.000205120 0.000138435 0.000100601 8 1 -0.000048991 0.000048092 -0.000025059 9 1 0.000052951 0.000058612 0.000002484 10 6 0.000052457 -0.000070061 -0.000910681 11 6 0.000758901 -0.000860864 0.000260935 12 1 0.000041087 -0.000012726 0.000016478 13 1 0.000003564 -0.000061044 0.000010121 14 1 -0.000195896 0.000111213 -0.000464210 15 8 0.000276202 0.000013782 0.000003577 16 8 -0.001084047 0.001268243 0.000357605 17 16 0.000558591 -0.001265834 -0.000048942 18 1 -0.000320187 0.000212867 0.000614668 19 1 -0.000397894 0.000536448 -0.000029258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268243 RMS 0.000400804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320841 RMS 0.000195071 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 15 16 17 18 19 20 21 22 DE= -1.62D-05 DEPred=-1.00D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 3.6549D+00 1.4638D-01 Trust test= 1.62D+00 RLast= 4.88D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00266 0.00616 0.01455 0.01491 0.01580 Eigenvalues --- 0.01759 0.01903 0.02083 0.02149 0.02274 Eigenvalues --- 0.02433 0.04448 0.04917 0.06702 0.07555 Eigenvalues --- 0.08083 0.10738 0.11734 0.11912 0.12489 Eigenvalues --- 0.13208 0.15869 0.16000 0.16014 0.16082 Eigenvalues --- 0.18420 0.21119 0.22002 0.22685 0.23969 Eigenvalues --- 0.24637 0.27262 0.33649 0.33666 0.33685 Eigenvalues --- 0.33709 0.34042 0.37149 0.37321 0.37550 Eigenvalues --- 0.38472 0.39466 0.41244 0.42036 0.44350 Eigenvalues --- 0.45712 0.48122 0.51207 0.56170 0.70190 Eigenvalues --- 1.11086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.58159261D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.94396 -1.64845 -1.32368 1.11592 -0.08776 Iteration 1 RMS(Cart)= 0.01458071 RMS(Int)= 0.00013169 Iteration 2 RMS(Cart)= 0.00016203 RMS(Int)= 0.00002520 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63674 -0.00025 -0.00005 0.00025 0.00021 2.63695 R2 2.64463 0.00001 -0.00061 0.00019 -0.00041 2.64422 R3 2.05829 -0.00001 0.00001 0.00007 0.00008 2.05837 R4 2.65829 0.00007 -0.00098 0.00025 -0.00074 2.65755 R5 2.05705 -0.00003 -0.00019 0.00008 -0.00011 2.05694 R6 2.65982 0.00020 0.00130 -0.00016 0.00113 2.66095 R7 2.80682 -0.00009 -0.00127 -0.00003 -0.00130 2.80551 R8 2.64883 0.00002 -0.00091 0.00006 -0.00086 2.64798 R9 2.83894 -0.00004 0.00038 -0.00007 0.00031 2.83925 R10 2.63764 -0.00022 0.00006 0.00019 0.00025 2.63790 R11 2.05908 -0.00003 -0.00017 0.00001 -0.00016 2.05892 R12 2.05665 0.00000 0.00010 0.00002 0.00012 2.05677 R13 2.09202 -0.00008 0.00086 -0.00048 0.00039 2.09241 R14 3.47823 -0.00018 0.00625 0.00066 0.00689 3.48512 R15 2.10173 0.00049 -0.00162 0.00011 -0.00151 2.10022 R16 2.09495 -0.00048 -0.00138 0.00006 -0.00133 2.09362 R17 2.70979 -0.00034 -0.00017 -0.00001 -0.00015 2.70963 R18 2.09227 0.00065 0.00150 -0.00012 0.00138 2.09365 R19 2.77041 0.00017 -0.00278 0.00003 -0.00276 2.76765 R20 3.16196 0.00132 -0.00277 0.00062 -0.00215 3.15981 A1 2.09712 0.00004 0.00024 -0.00001 0.00023 2.09735 A2 2.09212 0.00005 -0.00010 0.00006 -0.00004 2.09208 A3 2.09395 -0.00009 -0.00014 -0.00005 -0.00019 2.09376 A4 2.10291 -0.00003 -0.00036 -0.00015 -0.00051 2.10239 A5 2.08725 0.00009 0.00053 0.00008 0.00062 2.08786 A6 2.09298 -0.00006 -0.00016 0.00007 -0.00009 2.09289 A7 2.07913 0.00000 0.00016 0.00012 0.00030 2.07943 A8 2.08056 0.00008 0.00266 0.00072 0.00342 2.08399 A9 2.12303 -0.00008 -0.00282 -0.00083 -0.00371 2.11931 A10 2.09527 -0.00009 0.00003 0.00006 0.00011 2.09538 A11 2.09075 0.00014 -0.00151 -0.00092 -0.00248 2.08826 A12 2.09665 -0.00005 0.00141 0.00086 0.00232 2.09897 A13 2.10069 0.00000 -0.00044 -0.00004 -0.00049 2.10020 A14 2.09237 -0.00003 0.00019 0.00000 0.00019 2.09257 A15 2.09012 0.00003 0.00025 0.00005 0.00030 2.09042 A16 2.09102 0.00008 0.00037 0.00001 0.00038 2.09140 A17 2.09665 -0.00010 -0.00016 -0.00005 -0.00021 2.09643 A18 2.09551 0.00002 -0.00020 0.00003 -0.00017 2.09534 A19 1.94852 0.00013 0.00213 0.00050 0.00264 1.95116 A20 2.00359 0.00019 -0.00356 -0.00103 -0.00468 1.99891 A21 1.91713 -0.00036 0.00149 0.00029 0.00181 1.91894 A22 1.86593 -0.00018 -0.00308 0.00049 -0.00253 1.86340 A23 1.83008 0.00013 0.00152 0.00020 0.00171 1.83179 A24 1.88947 0.00009 0.00187 -0.00036 0.00150 1.89098 A25 1.96246 0.00009 0.00100 0.00014 0.00114 1.96360 A26 1.90148 0.00002 -0.00076 -0.00062 -0.00142 1.90006 A27 1.97756 0.00000 -0.00132 0.00073 -0.00057 1.97700 A28 1.91481 0.00001 0.00074 -0.00001 0.00075 1.91556 A29 1.90538 -0.00013 -0.00080 -0.00019 -0.00099 1.90439 A30 1.79435 0.00001 0.00120 -0.00009 0.00111 1.79546 A31 2.07256 -0.00012 0.00215 -0.00027 0.00181 2.07436 A32 1.80196 0.00014 0.00169 -0.00052 0.00120 1.80317 A33 1.77891 -0.00015 -0.00046 -0.00023 -0.00083 1.77807 A34 1.90942 -0.00004 0.00162 0.00023 0.00186 1.91128 D1 0.00562 -0.00004 -0.00172 0.00007 -0.00166 0.00396 D2 3.13678 -0.00001 -0.00114 0.00039 -0.00077 3.13602 D3 -3.13413 -0.00003 -0.00236 0.00026 -0.00210 -3.13623 D4 -0.00296 0.00000 -0.00178 0.00058 -0.00121 -0.00417 D5 0.01084 0.00002 0.00164 0.00015 0.00179 0.01263 D6 -3.13628 0.00002 0.00250 -0.00066 0.00185 -3.13444 D7 -3.13260 0.00001 0.00227 -0.00004 0.00224 -3.13037 D8 0.00346 0.00001 0.00314 -0.00085 0.00229 0.00575 D9 -0.02081 0.00005 0.00183 -0.00006 0.00176 -0.01905 D10 3.08862 0.00001 0.00167 0.00026 0.00192 3.09054 D11 3.13124 0.00002 0.00125 -0.00038 0.00086 3.13210 D12 -0.04252 -0.00002 0.00108 -0.00006 0.00103 -0.04149 D13 0.01973 -0.00005 -0.00185 -0.00017 -0.00201 0.01772 D14 -3.08735 -0.00005 0.00046 -0.00057 -0.00009 -3.08744 D15 -3.08889 -0.00001 -0.00178 -0.00053 -0.00231 -3.09120 D16 0.08721 -0.00001 0.00052 -0.00093 -0.00039 0.08682 D17 0.45212 0.00001 -0.01128 -0.00607 -0.01731 0.43481 D18 2.57918 0.00002 -0.01636 -0.00580 -0.02213 2.55705 D19 -1.57030 -0.00001 -0.01533 -0.00679 -0.02212 -1.59242 D20 -2.72247 -0.00003 -0.01138 -0.00572 -0.01707 -2.73954 D21 -0.59541 -0.00002 -0.01647 -0.00545 -0.02188 -0.61729 D22 1.53829 -0.00005 -0.01544 -0.00644 -0.02187 1.51642 D23 -0.00354 0.00003 0.00179 0.00039 0.00218 -0.00136 D24 3.14146 0.00000 0.00113 -0.00007 0.00105 -3.14067 D25 3.10342 0.00004 -0.00058 0.00076 0.00015 3.10358 D26 -0.03476 0.00000 -0.00125 0.00029 -0.00097 -0.03573 D27 -1.33653 0.00001 0.00688 0.00495 0.01184 -1.32469 D28 0.79002 0.00009 0.00796 0.00459 0.01254 0.80256 D29 2.77572 0.00012 0.00820 0.00451 0.01271 2.78842 D30 1.83960 0.00002 0.00921 0.00457 0.01380 1.85340 D31 -2.31704 0.00010 0.01029 0.00421 0.01451 -2.30253 D32 -0.33134 0.00012 0.01054 0.00413 0.01467 -0.31667 D33 -0.01186 -0.00002 -0.00167 -0.00038 -0.00205 -0.01391 D34 3.13526 -0.00001 -0.00253 0.00042 -0.00211 3.13316 D35 3.12633 0.00001 -0.00100 0.00008 -0.00093 3.12540 D36 -0.00974 0.00002 -0.00187 0.00089 -0.00098 -0.01072 D37 2.23144 0.00002 0.02450 0.00747 0.03195 2.26339 D38 0.25076 0.00007 0.02235 0.00747 0.02984 0.28060 D39 -1.88043 0.00019 0.02247 0.00779 0.03026 -1.85017 D40 2.42208 0.00023 0.02032 0.00780 0.02814 2.45022 D41 0.08284 0.00029 0.02361 0.00809 0.03170 0.11455 D42 -1.89783 0.00034 0.02146 0.00809 0.02959 -1.86825 D43 -1.14587 0.00010 0.00212 -0.00069 0.00146 -1.14440 D44 1.00933 0.00022 0.00335 -0.00094 0.00243 1.01176 D45 3.03479 0.00008 0.00336 -0.00120 0.00219 3.03698 D46 0.60208 -0.00005 -0.01609 -0.00495 -0.02104 0.58104 D47 -1.29723 -0.00013 -0.01832 -0.00435 -0.02265 -1.31987 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.084574 0.001800 NO RMS Displacement 0.014605 0.001200 NO Predicted change in Energy=-7.024403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.841485 -1.127359 -0.152338 2 6 0 -4.446729 -1.147629 -0.114590 3 6 0 -3.719363 0.049967 0.005510 4 6 0 -4.415859 1.272372 0.063895 5 6 0 -5.816483 1.284681 0.023875 6 6 0 -6.529427 0.088685 -0.075527 7 1 0 -1.828170 -0.924200 -0.348120 8 1 0 -6.395361 -2.061113 -0.240521 9 1 0 -3.920735 -2.098989 -0.169735 10 6 0 -2.239335 -0.003416 0.109171 11 6 0 -3.648658 2.562903 0.121643 12 1 0 -6.352710 2.232080 0.068358 13 1 0 -7.617489 0.102986 -0.098336 14 1 0 -3.215146 2.754093 1.123117 15 8 0 -0.451102 1.873612 0.372304 16 8 0 -2.603790 2.525431 -0.859606 17 16 0 -1.364990 1.417260 -0.677241 18 1 0 -1.935605 -0.053288 1.177085 19 1 0 -4.247094 3.442190 -0.188503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395414 0.000000 3 C 2.431957 1.406315 0.000000 4 C 2.799621 2.426771 1.408116 0.000000 5 C 2.418598 2.794912 2.433674 1.401249 0.000000 6 C 1.399260 2.422319 2.811499 2.426463 1.395914 7 H 4.023220 2.638429 2.156540 3.419184 4.574295 8 H 1.089244 2.155801 3.417332 3.888859 3.405781 9 H 2.152591 1.088484 2.165473 3.415525 3.883371 10 C 3.782475 2.496373 1.484613 2.523280 3.802954 11 C 4.301347 3.802732 2.516611 1.502465 2.518506 12 H 3.405274 3.884413 3.420539 2.161585 1.089533 13 H 2.161217 3.408522 3.899870 3.412363 2.157536 14 H 4.856965 4.274593 2.969104 2.181550 3.183467 15 O 6.191713 5.032892 3.760551 4.021928 5.408840 16 O 4.932116 4.176463 2.849711 2.388850 3.555474 17 S 5.175869 4.048747 2.806904 3.142941 4.508318 18 H 4.263437 3.028490 2.136596 3.024604 4.263950 19 H 4.839852 4.594753 3.438505 2.190957 2.676365 6 7 8 9 10 6 C 0.000000 7 H 4.816852 0.000000 8 H 2.160285 4.707801 0.000000 9 H 3.405887 2.406403 2.475929 0.000000 10 C 4.295053 1.107255 4.650694 2.701169 0.000000 11 C 3.802559 3.961658 5.390460 4.678906 2.927856 12 H 2.155475 5.532361 4.304502 4.972862 4.681769 13 H 1.088395 5.885042 2.489405 4.303462 5.383207 14 H 4.418779 4.197389 5.929543 5.071659 3.095828 15 O 6.350791 3.200481 7.154847 5.302237 2.605811 16 O 4.686484 3.572556 5.982948 4.857522 2.732476 17 S 5.366431 2.409417 6.131431 4.376460 1.844246 18 H 4.763653 1.759624 5.092190 3.152706 1.111387 19 H 4.058054 4.994200 5.907969 5.550813 3.998988 11 12 13 14 15 11 C 0.000000 12 H 2.724735 0.000000 13 H 4.674527 2.482035 0.000000 14 H 1.107898 3.351018 5.282134 0.000000 15 O 3.280597 5.920292 7.396873 2.996482 0.000000 16 O 1.433877 3.873186 5.620049 2.087399 2.564475 17 S 2.676911 5.108542 6.415310 2.907145 1.464579 18 H 3.300448 5.095390 5.825370 3.085696 2.562101 19 H 1.107909 2.442122 4.745311 1.805199 4.145419 16 17 18 19 16 O 0.000000 17 S 1.672102 0.000000 18 H 3.353263 2.434469 0.000000 19 H 1.997818 3.556084 4.407514 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 3.013368 -0.911452 0.132108 2 6 0 1.741625 -1.480430 0.053917 3 6 0 0.607189 -0.668640 -0.124333 4 6 0 0.768508 0.728172 -0.199730 5 6 0 2.048683 1.292185 -0.118853 6 6 0 3.170053 0.475836 0.038244 7 1 0 -0.760755 -2.303300 0.203202 8 1 0 3.885925 -1.549707 0.265245 9 1 0 1.630454 -2.561031 0.122767 10 6 0 -0.727276 -1.302753 -0.269871 11 6 0 -0.441514 1.610697 -0.319718 12 1 0 2.170393 2.373357 -0.176627 13 1 0 4.163006 0.918202 0.092655 14 1 0 -0.875667 1.598838 -1.338937 15 8 0 -3.097808 -0.287141 -0.643179 16 8 0 -1.425033 1.180789 0.631003 17 16 0 -2.119991 -0.328804 0.446376 18 1 0 -0.944803 -1.486080 -1.344233 19 1 0 -0.249772 2.659707 -0.019257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243048 0.6881050 0.5676222 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 341.2038273897 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 -0.000376 0.000302 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788434248828E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 0.000246666 -0.000128814 -0.000024131 2 6 -0.000249410 -0.000150372 0.000023659 3 6 -0.000033857 0.000070834 0.000115078 4 6 0.000410726 0.000113297 0.000088486 5 6 -0.000233735 -0.000136738 -0.000069921 6 6 -0.000007696 0.000272268 0.000032825 7 1 0.000043981 0.000253838 0.000317024 8 1 -0.000030409 0.000038754 0.000034957 9 1 0.000032162 0.000019082 -0.000005372 10 6 0.000723317 0.000464174 -0.001593957 11 6 0.000120348 -0.000638059 0.000032765 12 1 -0.000001148 0.000012937 0.000011189 13 1 0.000019770 -0.000042867 -0.000038892 14 1 -0.000087388 0.000098986 -0.000252245 15 8 0.000771676 0.000187650 0.000771409 16 8 -0.001359415 0.001566772 0.000296892 17 16 -0.000045223 -0.002502457 -0.000405243 18 1 -0.000182061 0.000217023 0.000679731 19 1 -0.000138304 0.000283693 -0.000014257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502457 RMS 0.000548875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825794 RMS 0.000268758 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 15 16 17 18 19 20 21 22 23 DE= -3.35D-05 DEPred=-7.02D-06 R= 4.77D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 3.6549D+00 3.0445D-01 Trust test= 4.77D+00 RLast= 1.01D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00153 0.00587 0.01350 0.01487 0.01578 Eigenvalues --- 0.01759 0.01900 0.02053 0.02131 0.02275 Eigenvalues --- 0.02412 0.04513 0.04977 0.06413 0.07381 Eigenvalues --- 0.08022 0.10726 0.11254 0.11818 0.12021 Eigenvalues --- 0.12976 0.15811 0.16000 0.16013 0.16042 Eigenvalues --- 0.18067 0.21021 0.22003 0.22691 0.23619 Eigenvalues --- 0.24638 0.26868 0.33650 0.33664 0.33685 Eigenvalues --- 0.33703 0.34061 0.36220 0.37158 0.37460 Eigenvalues --- 0.38382 0.38994 0.40481 0.41640 0.42556 Eigenvalues --- 0.45095 0.48119 0.50548 0.55582 0.74985 Eigenvalues --- 1.34009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.98093357D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15138 -3.95090 0.83677 2.00796 -1.04521 Iteration 1 RMS(Cart)= 0.02253445 RMS(Int)= 0.00032165 Iteration 2 RMS(Cart)= 0.00038657 RMS(Int)= 0.00007164 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 -0.00016 0.00036 -0.00048 -0.00010 2.63685 R2 2.64422 0.00012 -0.00001 -0.00008 -0.00006 2.64415 R3 2.05837 -0.00002 0.00014 -0.00012 0.00002 2.05839 R4 2.65755 0.00013 -0.00008 -0.00068 -0.00077 2.65678 R5 2.05694 0.00000 -0.00001 -0.00014 -0.00015 2.05679 R6 2.66095 0.00003 0.00107 0.00008 0.00112 2.66207 R7 2.80551 0.00008 -0.00134 -0.00013 -0.00149 2.80402 R8 2.64798 0.00017 -0.00032 -0.00016 -0.00049 2.64749 R9 2.83925 -0.00021 0.00014 -0.00027 -0.00010 2.83915 R10 2.63790 -0.00015 0.00037 -0.00038 0.00001 2.63790 R11 2.05892 0.00001 -0.00011 0.00000 -0.00011 2.05881 R12 2.05677 -0.00002 0.00014 -0.00008 0.00006 2.05683 R13 2.09241 -0.00033 -0.00045 -0.00045 -0.00089 2.09152 R14 3.48512 -0.00111 0.00686 -0.00020 0.00660 3.49172 R15 2.10022 0.00059 -0.00035 0.00015 -0.00020 2.10001 R16 2.09362 -0.00025 -0.00195 0.00015 -0.00180 2.09183 R17 2.70963 -0.00028 -0.00029 0.00024 0.00001 2.70964 R18 2.09365 0.00030 0.00213 -0.00040 0.00173 2.09537 R19 2.76765 0.00109 -0.00240 0.00041 -0.00199 2.76566 R20 3.15981 0.00183 -0.00075 -0.00027 -0.00103 3.15879 A1 2.09735 0.00003 0.00023 0.00016 0.00040 2.09774 A2 2.09208 0.00004 0.00025 -0.00014 0.00011 2.09219 A3 2.09376 -0.00006 -0.00048 -0.00002 -0.00051 2.09325 A4 2.10239 0.00000 -0.00069 -0.00014 -0.00088 2.10151 A5 2.08786 0.00004 0.00091 0.00006 0.00100 2.08886 A6 2.09289 -0.00004 -0.00020 0.00007 -0.00011 2.09278 A7 2.07943 0.00000 0.00055 0.00016 0.00073 2.08016 A8 2.08399 -0.00006 0.00414 0.00048 0.00479 2.08877 A9 2.11931 0.00006 -0.00467 -0.00064 -0.00550 2.11381 A10 2.09538 -0.00004 -0.00003 -0.00002 -0.00004 2.09534 A11 2.08826 0.00009 -0.00298 -0.00011 -0.00323 2.08503 A12 2.09897 -0.00005 0.00296 0.00010 0.00319 2.10216 A13 2.10020 0.00000 -0.00047 -0.00021 -0.00071 2.09948 A14 2.09257 -0.00001 0.00013 0.00012 0.00026 2.09283 A15 2.09042 0.00001 0.00034 0.00009 0.00045 2.09087 A16 2.09140 0.00002 0.00046 0.00007 0.00055 2.09195 A17 2.09643 -0.00006 -0.00052 -0.00001 -0.00053 2.09590 A18 2.09534 0.00004 0.00005 -0.00006 -0.00001 2.09533 A19 1.95116 0.00006 0.00360 0.00087 0.00456 1.95572 A20 1.99891 0.00024 -0.00523 -0.00161 -0.00714 1.99177 A21 1.91894 -0.00030 0.00052 0.00016 0.00075 1.91969 A22 1.86340 -0.00010 -0.00195 0.00104 -0.00077 1.86263 A23 1.83179 0.00008 0.00240 -0.00032 0.00204 1.83384 A24 1.89098 0.00001 0.00121 -0.00004 0.00122 1.89219 A25 1.96360 0.00001 0.00172 -0.00020 0.00149 1.96509 A26 1.90006 -0.00002 -0.00158 0.00033 -0.00135 1.89870 A27 1.97700 0.00014 0.00019 0.00002 0.00028 1.97727 A28 1.91556 -0.00002 0.00062 -0.00030 0.00035 1.91591 A29 1.90439 -0.00010 -0.00216 0.00018 -0.00199 1.90240 A30 1.79546 -0.00002 0.00119 -0.00003 0.00120 1.79666 A31 2.07436 -0.00015 0.00194 0.00164 0.00340 2.07776 A32 1.80317 -0.00013 0.00075 -0.00025 0.00057 1.80373 A33 1.77807 -0.00011 -0.00101 0.00062 -0.00079 1.77728 A34 1.91128 0.00005 0.00220 -0.00011 0.00217 1.91345 D1 0.00396 -0.00001 -0.00185 0.00063 -0.00122 0.00274 D2 3.13602 0.00002 -0.00040 0.00010 -0.00030 3.13572 D3 -3.13623 0.00000 -0.00225 0.00030 -0.00194 -3.13817 D4 -0.00417 0.00002 -0.00080 -0.00022 -0.00102 -0.00519 D5 0.01263 -0.00003 0.00183 -0.00182 0.00001 0.01264 D6 -3.13444 -0.00001 0.00105 -0.00019 0.00085 -3.13359 D7 -3.13037 -0.00003 0.00223 -0.00150 0.00073 -3.12963 D8 0.00575 -0.00002 0.00144 0.00013 0.00157 0.00732 D9 -0.01905 0.00004 0.00280 0.00039 0.00317 -0.01588 D10 3.09054 0.00002 0.00343 0.00042 0.00385 3.09439 D11 3.13210 0.00002 0.00133 0.00091 0.00224 3.13434 D12 -0.04149 0.00000 0.00196 0.00095 0.00292 -0.03857 D13 0.01772 -0.00005 -0.00375 -0.00020 -0.00393 0.01379 D14 -3.08744 -0.00008 -0.00224 0.00057 -0.00165 -3.08909 D15 -3.09120 -0.00002 -0.00456 -0.00026 -0.00482 -3.09602 D16 0.08682 -0.00005 -0.00305 0.00050 -0.00254 0.08428 D17 0.43481 -0.00010 -0.02245 -0.00732 -0.02972 0.40509 D18 2.55705 0.00000 -0.02616 -0.00646 -0.03255 2.52451 D19 -1.59242 -0.00005 -0.02791 -0.00754 -0.03547 -1.62789 D20 -2.73954 -0.00013 -0.02171 -0.00726 -0.02890 -2.76844 D21 -0.61729 -0.00003 -0.02541 -0.00640 -0.03173 -0.64902 D22 1.51642 -0.00007 -0.02717 -0.00749 -0.03466 1.48176 D23 -0.00136 0.00002 0.00379 -0.00100 0.00278 0.00142 D24 -3.14067 0.00000 0.00160 0.00103 0.00264 -3.13804 D25 3.10358 0.00005 0.00214 -0.00177 0.00034 3.10392 D26 -0.03573 0.00004 -0.00004 0.00026 0.00020 -0.03554 D27 -1.32469 0.00005 0.01617 0.00131 0.01750 -1.30719 D28 0.80256 0.00002 0.01697 0.00103 0.01798 0.82054 D29 2.78842 0.00007 0.01756 0.00122 0.01876 2.80718 D30 1.85340 0.00002 0.01775 0.00208 0.01986 1.87326 D31 -2.30253 -0.00001 0.01854 0.00180 0.02034 -2.28219 D32 -0.31667 0.00004 0.01914 0.00198 0.02112 -0.29555 D33 -0.01391 0.00002 -0.00280 0.00201 -0.00079 -0.01470 D34 3.13316 0.00001 -0.00201 0.00038 -0.00163 3.13153 D35 3.12540 0.00003 -0.00062 -0.00001 -0.00065 3.12475 D36 -0.01072 0.00002 0.00017 -0.00165 -0.00149 -0.01220 D37 2.26339 0.00001 0.03941 0.00970 0.04907 2.31246 D38 0.28060 0.00004 0.03713 0.00969 0.04682 0.32741 D39 -1.85017 0.00017 0.03906 0.01053 0.04956 -1.80061 D40 2.45022 0.00021 0.03679 0.01051 0.04731 2.49752 D41 0.11455 0.00023 0.04145 0.01065 0.05211 0.16665 D42 -1.86825 0.00026 0.03917 0.01063 0.04985 -1.81839 D43 -1.14440 0.00024 0.00287 0.00464 0.00761 -1.13680 D44 1.01176 0.00023 0.00436 0.00441 0.00880 1.02056 D45 3.03698 0.00010 0.00276 0.00447 0.00728 3.04426 D46 0.58104 -0.00013 -0.02748 -0.00911 -0.03663 0.54441 D47 -1.31987 0.00005 -0.02862 -0.00908 -0.03765 -1.35753 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.130297 0.001800 NO RMS Displacement 0.022593 0.001200 NO Predicted change in Energy=-1.309115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.842004 -1.128086 -0.161848 2 6 0 -4.447645 -1.149191 -0.113390 3 6 0 -3.721818 0.048160 0.013493 4 6 0 -4.418723 1.271025 0.071656 5 6 0 -5.818697 1.283919 0.019899 6 6 0 -6.530349 0.087855 -0.087672 7 1 0 -1.822474 -0.926955 -0.305318 8 1 0 -6.395755 -2.061235 -0.257061 9 1 0 -3.920837 -2.100140 -0.166241 10 6 0 -2.242821 0.002531 0.124020 11 6 0 -3.647508 2.558651 0.138718 12 1 0 -6.355172 2.231231 0.061714 13 1 0 -7.618261 0.101723 -0.118121 14 1 0 -3.204501 2.737484 1.137265 15 8 0 -0.421993 1.861816 0.303354 16 8 0 -2.612311 2.529111 -0.853002 17 16 0 -1.379801 1.409477 -0.706549 18 1 0 -1.942057 -0.011497 1.193734 19 1 0 -4.246806 3.444386 -0.154210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395360 0.000000 3 C 2.430944 1.405907 0.000000 4 C 2.799283 2.427452 1.408709 0.000000 5 C 2.418954 2.795992 2.433936 1.400989 0.000000 6 C 1.399226 2.422519 2.810633 2.425746 1.395919 7 H 4.027115 2.641543 2.158702 3.422534 4.578594 8 H 1.089253 2.155828 3.416531 3.888530 3.405841 9 H 2.153089 1.088405 2.164972 3.416027 3.884376 10 C 3.783402 2.498815 1.483822 2.519200 3.799958 11 C 4.300951 3.801561 2.514711 1.502415 2.520540 12 H 3.405632 3.885431 3.420918 2.161464 1.089475 13 H 2.160887 3.408462 3.899033 3.411792 2.157561 14 H 4.856619 4.267996 2.960227 2.181825 3.193020 15 O 6.207451 5.044375 3.776535 4.046798 5.434954 16 O 4.927850 4.176767 2.852532 2.387656 3.548714 17 S 5.162091 4.038600 2.802979 3.140035 4.499699 18 H 4.277144 3.046456 2.136369 3.006293 4.252567 19 H 4.842749 4.598147 3.440653 2.191818 2.677457 6 7 8 9 10 6 C 0.000000 7 H 4.820923 0.000000 8 H 2.159952 4.712092 0.000000 9 H 3.406325 2.408076 2.476889 0.000000 10 C 4.293599 1.106782 4.653086 2.705774 0.000000 11 C 3.803532 3.959465 5.390069 4.676755 2.916695 12 H 2.155705 5.536624 4.304477 4.973804 4.677864 13 H 1.088426 5.889343 2.488415 4.303657 5.381805 14 H 4.425186 4.173627 5.929245 5.061114 3.071069 15 O 6.372743 3.179477 7.168697 5.306554 2.608547 16 O 4.679368 3.587227 5.978367 4.859408 2.733991 17 S 5.353302 2.411609 6.116181 4.366487 1.847741 18 H 4.764902 1.760546 5.112891 3.182378 1.111280 19 H 4.060210 5.000884 5.911042 5.554113 3.992459 11 12 13 14 15 11 C 0.000000 12 H 2.728475 0.000000 13 H 4.676467 2.482446 0.000000 14 H 1.106948 3.367466 5.291929 0.000000 15 O 3.304033 5.949578 7.420367 3.033902 0.000000 16 O 1.433881 3.864512 5.611756 2.086929 2.565139 17 S 2.679099 5.100963 6.401160 2.914238 1.463527 18 H 3.259951 5.078078 5.826927 3.025533 2.571512 19 H 1.108824 2.442044 4.747780 1.803889 4.164503 16 17 18 19 16 O 0.000000 17 S 1.671559 0.000000 18 H 3.330624 2.438519 0.000000 19 H 1.999403 3.558883 4.367144 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 3.009437 -0.916369 0.143986 2 6 0 1.738190 -1.483529 0.047600 3 6 0 0.607877 -0.668837 -0.140134 4 6 0 0.772279 0.728481 -0.210383 5 6 0 2.051758 1.290336 -0.110261 6 6 0 3.169382 0.471001 0.057649 7 1 0 -0.770139 -2.306495 0.141189 8 1 0 3.879546 -1.556022 0.286211 9 1 0 1.623920 -2.564097 0.110369 10 6 0 -0.728849 -1.292613 -0.300744 11 6 0 -0.437709 1.609213 -0.342632 12 1 0 2.175853 2.371504 -0.161561 13 1 0 4.162579 0.911021 0.125578 14 1 0 -0.871216 1.586148 -1.360901 15 8 0 -3.122464 -0.299482 -0.598771 16 8 0 -1.421042 1.189512 0.612838 17 16 0 -2.109205 -0.325822 0.456938 18 1 0 -0.953002 -1.438223 -1.379399 19 1 0 -0.246411 2.662997 -0.055516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4275664 0.6878619 0.5672937 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 341.1637442573 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000452 -0.000521 0.000549 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788841949037E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.000067712 -0.000175670 -0.000020894 2 6 -0.000031441 -0.000115625 -0.000101931 3 6 -0.000196856 0.000407464 0.000151754 4 6 0.000504217 -0.000110899 -0.000010775 5 6 -0.000100210 -0.000023317 0.000042356 6 6 -0.000134706 0.000171413 0.000054866 7 1 -0.000056009 0.000203445 0.000413265 8 1 -0.000017912 0.000002170 0.000081256 9 1 0.000011257 -0.000029919 -0.000026882 10 6 0.001210208 0.001202117 -0.001746330 11 6 -0.000403420 -0.000233444 -0.000272149 12 1 -0.000022373 0.000025703 0.000037688 13 1 0.000014297 -0.000011753 -0.000092168 14 1 0.000065721 0.000055062 0.000070992 15 8 0.001024846 0.000256078 0.001189415 16 8 -0.001594352 0.001726288 0.000256218 17 16 -0.000467203 -0.003408947 -0.000433644 18 1 -0.000018096 0.000144362 0.000455283 19 1 0.000144321 -0.000084529 -0.000048322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408947 RMS 0.000694853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137735 RMS 0.000349703 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 15 16 17 18 19 20 21 22 23 24 DE= -4.08D-05 DEPred=-1.31D-05 R= 3.11D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 3.6549D+00 4.8637D-01 Trust test= 3.11D+00 RLast= 1.62D-01 DXMaxT set to 2.17D+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 1 0 Eigenvalues --- 0.00103 0.00557 0.01282 0.01486 0.01581 Eigenvalues --- 0.01760 0.01897 0.02039 0.02127 0.02275 Eigenvalues --- 0.02426 0.04562 0.04884 0.06443 0.07273 Eigenvalues --- 0.08044 0.10681 0.10793 0.11833 0.12080 Eigenvalues --- 0.13071 0.15784 0.16000 0.16016 0.16035 Eigenvalues --- 0.18107 0.21016 0.22003 0.22695 0.23389 Eigenvalues --- 0.24643 0.27142 0.33649 0.33651 0.33684 Eigenvalues --- 0.33697 0.34055 0.34715 0.37180 0.37530 Eigenvalues --- 0.38269 0.38591 0.40051 0.41797 0.42490 Eigenvalues --- 0.44992 0.48120 0.50359 0.55452 0.77591 Eigenvalues --- 1.37574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.26666118D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77740 -3.14506 1.11452 0.24333 0.00981 Iteration 1 RMS(Cart)= 0.02147696 RMS(Int)= 0.00029511 Iteration 2 RMS(Cart)= 0.00035696 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63685 0.00003 -0.00059 0.00040 -0.00019 2.63666 R2 2.64415 0.00016 0.00054 0.00002 0.00057 2.64472 R3 2.05839 0.00000 -0.00010 0.00015 0.00005 2.05844 R4 2.65678 0.00019 -0.00027 0.00028 0.00001 2.65679 R5 2.05679 0.00003 -0.00011 0.00009 -0.00002 2.05677 R6 2.66207 -0.00019 0.00022 -0.00029 -0.00005 2.66203 R7 2.80402 0.00024 -0.00071 -0.00009 -0.00079 2.80323 R8 2.64749 0.00016 0.00039 -0.00047 -0.00008 2.64741 R9 2.83915 -0.00029 -0.00071 0.00019 -0.00051 2.83864 R10 2.63790 0.00000 -0.00046 0.00027 -0.00019 2.63771 R11 2.05881 0.00003 0.00003 -0.00005 -0.00002 2.05879 R12 2.05683 -0.00001 -0.00008 0.00012 0.00004 2.05686 R13 2.09152 -0.00035 -0.00227 0.00054 -0.00173 2.08979 R14 3.49172 -0.00193 0.00111 -0.00045 0.00066 3.49238 R15 2.10001 0.00043 0.00228 -0.00091 0.00137 2.10138 R16 2.09183 0.00010 -0.00144 0.00066 -0.00078 2.09105 R17 2.70964 -0.00030 0.00010 -0.00085 -0.00078 2.70887 R18 2.09537 -0.00013 0.00132 -0.00042 0.00090 2.09627 R19 2.76566 0.00157 0.00069 -0.00048 0.00021 2.76587 R20 3.15879 0.00214 0.00199 0.00265 0.00462 3.16341 A1 2.09774 -0.00002 0.00036 -0.00014 0.00022 2.09797 A2 2.09219 0.00003 0.00034 0.00009 0.00044 2.09263 A3 2.09325 -0.00001 -0.00070 0.00005 -0.00066 2.09259 A4 2.10151 0.00002 -0.00083 -0.00019 -0.00102 2.10050 A5 2.08886 -0.00002 0.00097 0.00008 0.00105 2.08991 A6 2.09278 0.00000 -0.00013 0.00010 -0.00003 2.09275 A7 2.08016 -0.00002 0.00092 0.00010 0.00102 2.08118 A8 2.08877 -0.00016 0.00344 0.00083 0.00426 2.09303 A9 2.11381 0.00018 -0.00433 -0.00093 -0.00524 2.10857 A10 2.09534 0.00004 -0.00026 0.00012 -0.00014 2.09520 A11 2.08503 0.00001 -0.00200 -0.00062 -0.00261 2.08243 A12 2.10216 -0.00005 0.00222 0.00052 0.00274 2.10489 A13 2.09948 0.00002 -0.00053 0.00001 -0.00052 2.09896 A14 2.09283 -0.00001 0.00014 -0.00021 -0.00007 2.09276 A15 2.09087 -0.00001 0.00039 0.00021 0.00059 2.09146 A16 2.09195 -0.00004 0.00042 0.00004 0.00046 2.09241 A17 2.09590 0.00000 -0.00072 -0.00002 -0.00074 2.09516 A18 2.09533 0.00004 0.00031 -0.00003 0.00028 2.09560 A19 1.95572 -0.00003 0.00432 -0.00007 0.00430 1.96002 A20 1.99177 0.00027 -0.00549 -0.00099 -0.00652 1.98525 A21 1.91969 -0.00017 -0.00196 0.00108 -0.00088 1.91881 A22 1.86263 -0.00003 0.00240 -0.00002 0.00239 1.86502 A23 1.83384 0.00000 0.00128 -0.00063 0.00066 1.83450 A24 1.89219 -0.00005 -0.00003 0.00064 0.00060 1.89279 A25 1.96509 -0.00008 0.00116 -0.00037 0.00078 1.96588 A26 1.89870 -0.00004 -0.00030 0.00044 0.00014 1.89884 A27 1.97727 0.00021 0.00137 -0.00053 0.00085 1.97812 A28 1.91591 -0.00002 -0.00043 0.00023 -0.00022 1.91568 A29 1.90240 -0.00001 -0.00242 0.00067 -0.00175 1.90066 A30 1.79666 -0.00006 0.00053 -0.00043 0.00012 1.79678 A31 2.07776 -0.00020 0.00306 -0.00028 0.00264 2.08040 A32 1.80373 -0.00038 -0.00076 0.00008 -0.00066 1.80307 A33 1.77728 -0.00007 -0.00020 -0.00009 -0.00038 1.77690 A34 1.91345 0.00012 0.00113 -0.00050 0.00065 1.91410 D1 0.00274 0.00002 0.00015 0.00038 0.00052 0.00326 D2 3.13572 0.00002 0.00068 -0.00012 0.00057 3.13629 D3 -3.13817 0.00002 -0.00049 0.00104 0.00055 -3.13762 D4 -0.00519 0.00003 0.00004 0.00055 0.00060 -0.00459 D5 0.01264 -0.00004 -0.00271 0.00208 -0.00064 0.01200 D6 -3.13359 -0.00004 -0.00133 -0.00027 -0.00160 -3.13519 D7 -3.12963 -0.00005 -0.00207 0.00141 -0.00067 -3.13030 D8 0.00732 -0.00005 -0.00069 -0.00094 -0.00163 0.00569 D9 -0.01588 0.00002 0.00351 -0.00234 0.00118 -0.01470 D10 3.09439 0.00001 0.00446 -0.00208 0.00241 3.09680 D11 3.13434 0.00001 0.00297 -0.00184 0.00113 3.13547 D12 -0.03857 0.00000 0.00393 -0.00159 0.00236 -0.03622 D13 0.01379 -0.00003 -0.00463 0.00186 -0.00278 0.01101 D14 -3.08909 -0.00009 -0.00355 0.00106 -0.00250 -3.09160 D15 -3.09602 -0.00001 -0.00575 0.00157 -0.00420 -3.10021 D16 0.08428 -0.00008 -0.00467 0.00077 -0.00392 0.08037 D17 0.40509 -0.00020 -0.02670 -0.00555 -0.03226 0.37283 D18 2.52451 -0.00006 -0.02427 -0.00636 -0.03067 2.49384 D19 -1.62789 -0.00006 -0.02973 -0.00541 -0.03515 -1.66304 D20 -2.76844 -0.00021 -0.02562 -0.00527 -0.03090 -2.79934 D21 -0.64902 -0.00007 -0.02319 -0.00609 -0.02931 -0.67833 D22 1.48176 -0.00008 -0.02866 -0.00513 -0.03378 1.44798 D23 0.00142 0.00001 0.00212 0.00057 0.00270 0.00412 D24 -3.13804 -0.00002 0.00337 -0.00251 0.00086 -3.13718 D25 3.10392 0.00007 0.00092 0.00135 0.00230 3.10621 D26 -0.03554 0.00005 0.00217 -0.00173 0.00046 -0.03508 D27 -1.30719 0.00008 0.01388 0.00211 0.01599 -1.29120 D28 0.82054 -0.00003 0.01389 0.00247 0.01632 0.83686 D29 2.80718 -0.00001 0.01512 0.00192 0.01704 2.82422 D30 1.87326 0.00002 0.01503 0.00132 0.01633 1.88960 D31 -2.28219 -0.00009 0.01504 0.00167 0.01667 -2.26552 D32 -0.29555 -0.00007 0.01627 0.00112 0.01738 -0.27816 D33 -0.01470 0.00003 0.00158 -0.00255 -0.00097 -0.01567 D34 3.13153 0.00003 0.00020 -0.00020 -0.00001 3.13152 D35 3.12475 0.00005 0.00033 0.00053 0.00087 3.12562 D36 -0.01220 0.00005 -0.00105 0.00288 0.00183 -0.01037 D37 2.31246 0.00001 0.03940 0.00748 0.04690 2.35936 D38 0.32741 0.00003 0.03850 0.00803 0.04655 0.37397 D39 -1.80061 0.00013 0.04314 0.00672 0.04983 -1.75078 D40 2.49752 0.00015 0.04224 0.00726 0.04948 2.54701 D41 0.16665 0.00009 0.04576 0.00628 0.05204 0.21869 D42 -1.81839 0.00010 0.04486 0.00683 0.05169 -1.76670 D43 -1.13680 0.00032 0.01119 0.00191 0.01312 -1.12368 D44 1.02056 0.00018 0.01216 0.00189 0.01404 1.03460 D45 3.04426 0.00013 0.00947 0.00254 0.01201 3.05627 D46 0.54441 -0.00020 -0.03370 -0.00651 -0.04022 0.50419 D47 -1.35753 0.00022 -0.03315 -0.00639 -0.03953 -1.39706 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.122286 0.001800 NO RMS Displacement 0.021534 0.001200 NO Predicted change in Energy=-6.466358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.841939 -1.129088 -0.170118 2 6 0 -4.447995 -1.150479 -0.113499 3 6 0 -3.723986 0.047286 0.019781 4 6 0 -4.421119 1.270015 0.077464 5 6 0 -5.820635 1.283130 0.015530 6 6 0 -6.530936 0.086980 -0.098484 7 1 0 -1.817254 -0.928976 -0.262581 8 1 0 -6.395689 -2.061812 -0.269718 9 1 0 -3.920017 -2.100848 -0.164890 10 6 0 -2.245658 0.009256 0.136340 11 6 0 -3.647019 2.555029 0.154557 12 1 0 -6.357304 2.230372 0.056184 13 1 0 -7.618625 0.100140 -0.136897 14 1 0 -3.196746 2.721819 1.151479 15 8 0 -0.395624 1.844977 0.238643 16 8 0 -2.619125 2.535650 -0.844390 17 16 0 -1.394496 1.399691 -0.734090 18 1 0 -1.949063 0.030734 1.207845 19 1 0 -4.246305 3.446388 -0.122716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395258 0.000000 3 C 2.430153 1.405914 0.000000 4 C 2.799236 2.428164 1.408684 0.000000 5 C 2.419445 2.797005 2.433776 1.400947 0.000000 6 C 1.399525 2.422844 2.809722 2.425254 1.395816 7 H 4.030718 2.644256 2.160658 3.425100 4.582337 8 H 1.089281 2.156025 3.416153 3.888513 3.405978 9 H 2.153632 1.088395 2.164951 3.416513 3.885384 10 C 3.784572 2.501538 1.483403 2.515077 3.797079 11 C 4.300675 3.800553 2.512542 1.502144 2.522234 12 H 3.406286 3.886439 3.420753 2.161376 1.089465 13 H 2.160721 3.408444 3.898148 3.411539 2.157653 14 H 4.855219 4.261512 2.951585 2.181819 3.200782 15 O 6.218883 5.051581 3.789141 4.069542 5.458589 16 O 4.926609 4.179295 2.856477 2.387222 3.543717 17 S 5.147090 4.026457 2.797113 3.136221 4.490681 18 H 4.289342 3.063637 2.135912 2.987414 4.240186 19 H 4.845955 4.601299 3.441950 2.192540 2.679051 6 7 8 9 10 6 C 0.000000 7 H 4.824717 0.000000 8 H 2.159842 4.716507 0.000000 9 H 3.407037 2.409241 2.478198 0.000000 10 C 4.292412 1.105869 4.655853 2.710491 0.000000 11 C 3.804245 3.957314 5.389844 4.674802 2.906046 12 H 2.155968 5.540320 4.304710 4.974808 4.673908 13 H 1.088446 5.893283 2.487418 4.304049 5.380678 14 H 4.429629 4.151008 5.927577 5.051146 3.048455 15 O 6.391109 3.157067 7.177898 5.306008 2.608249 16 O 4.674893 3.603489 5.977402 4.863245 2.735686 17 S 5.339497 2.413241 6.099965 4.353851 1.848089 18 H 4.764790 1.760843 5.131708 3.211340 1.112003 19 H 4.062727 5.006362 5.914536 5.556985 3.985420 11 12 13 14 15 11 C 0.000000 12 H 2.731432 0.000000 13 H 4.678149 2.483163 0.000000 14 H 1.106534 3.380875 5.299635 0.000000 15 O 3.329086 5.976910 7.440244 3.073826 0.000000 16 O 1.433470 3.857228 5.606001 2.086097 2.567868 17 S 2.682976 5.093527 6.386333 2.924295 1.463638 18 H 3.219400 5.059379 5.827270 2.966788 2.577597 19 H 1.109299 2.442748 4.750802 1.802817 4.186029 16 17 18 19 16 O 0.000000 17 S 1.674003 0.000000 18 H 3.306850 2.439816 0.000000 19 H 1.999493 3.563083 4.326015 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 3.004659 -0.922657 0.153978 2 6 0 1.733471 -1.486844 0.042089 3 6 0 0.607615 -0.667996 -0.154196 4 6 0 0.775662 0.729143 -0.218646 5 6 0 2.054940 1.287940 -0.100988 6 6 0 3.168485 0.465026 0.075457 7 1 0 -0.779840 -2.307808 0.079093 8 1 0 3.872343 -1.564277 0.302243 9 1 0 1.615301 -2.567292 0.099288 10 6 0 -0.731836 -1.281060 -0.328867 11 6 0 -0.432937 1.609369 -0.363306 12 1 0 2.181807 2.369013 -0.147026 13 1 0 4.162039 0.901947 0.157105 14 1 0 -0.864140 1.576703 -1.381842 15 8 0 -3.143316 -0.313890 -0.557571 16 8 0 -1.418926 1.201017 0.593726 17 16 0 -2.097900 -0.323830 0.466754 18 1 0 -0.961522 -1.388336 -1.411589 19 1 0 -0.241998 2.666784 -0.087697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4276872 0.6879917 0.5671595 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 341.1217226976 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000369 -0.000437 0.000606 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789294266073E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.000074260 -0.000056938 0.000008191 2 6 0.000170708 0.000066577 -0.000085968 3 6 -0.000230660 0.000173094 -0.000016061 4 6 0.000281116 -0.000197354 -0.000017043 5 6 -0.000033074 0.000061850 0.000259080 6 6 -0.000115671 -0.000029292 -0.000085142 7 1 -0.000024476 -0.000007656 0.000312410 8 1 0.000020806 -0.000010277 0.000069630 9 1 -0.000022927 -0.000021353 -0.000037229 10 6 0.001039039 0.001556269 -0.001172201 11 6 -0.000494806 0.000208818 -0.000326240 12 1 -0.000042964 0.000018547 -0.000007925 13 1 0.000012141 0.000022270 -0.000056383 14 1 0.000114142 -0.000009063 0.000237526 15 8 0.000731724 0.000181047 0.000894806 16 8 -0.001040866 0.001143124 0.000173178 17 16 -0.000602030 -0.002813290 -0.000146792 18 1 0.000090664 -0.000005745 0.000082476 19 1 0.000221392 -0.000280627 -0.000086315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813290 RMS 0.000562497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886580 RMS 0.000283942 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 18 19 20 21 22 23 24 25 DE= -4.52D-05 DEPred=-6.47D-06 R= 6.99D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 3.6549D+00 4.8806D-01 Trust test= 6.99D+00 RLast= 1.63D-01 DXMaxT set to 2.17D+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 1 0 Eigenvalues --- 0.00093 0.00539 0.01314 0.01488 0.01583 Eigenvalues --- 0.01768 0.01898 0.02041 0.02108 0.02275 Eigenvalues --- 0.02455 0.04499 0.04652 0.06706 0.07144 Eigenvalues --- 0.08179 0.10612 0.10763 0.11865 0.12102 Eigenvalues --- 0.13132 0.15666 0.16000 0.16014 0.16025 Eigenvalues --- 0.17504 0.21051 0.22003 0.22692 0.23132 Eigenvalues --- 0.24642 0.26710 0.32664 0.33651 0.33684 Eigenvalues --- 0.33694 0.33736 0.34114 0.37220 0.37575 Eigenvalues --- 0.37751 0.38492 0.39872 0.41816 0.42527 Eigenvalues --- 0.44870 0.48119 0.49712 0.54648 0.64631 Eigenvalues --- 0.97849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.17523167D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29900 -1.41274 -1.15117 1.91187 -0.64696 Iteration 1 RMS(Cart)= 0.01324088 RMS(Int)= 0.00015154 Iteration 2 RMS(Cart)= 0.00014575 RMS(Int)= 0.00008694 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63666 0.00010 -0.00019 -0.00012 -0.00033 2.63633 R2 2.64472 0.00005 0.00103 -0.00038 0.00060 2.64532 R3 2.05844 -0.00001 0.00001 -0.00004 -0.00003 2.05841 R4 2.65679 -0.00002 0.00082 -0.00107 -0.00024 2.65656 R5 2.05677 0.00001 0.00013 -0.00017 -0.00003 2.05674 R6 2.66203 -0.00015 -0.00107 0.00015 -0.00084 2.66118 R7 2.80323 0.00023 0.00040 -0.00016 0.00027 2.80349 R8 2.64741 0.00012 0.00082 -0.00022 0.00062 2.64803 R9 2.83864 -0.00015 -0.00074 0.00046 -0.00029 2.83835 R10 2.63771 0.00007 -0.00025 -0.00008 -0.00036 2.63735 R11 2.05879 0.00004 0.00017 -0.00005 0.00013 2.05892 R12 2.05686 -0.00001 -0.00006 0.00003 -0.00003 2.05683 R13 2.08979 -0.00012 -0.00226 0.00095 -0.00131 2.08848 R14 3.49238 -0.00189 -0.00563 -0.00152 -0.00707 3.48531 R15 2.10138 0.00010 0.00232 -0.00054 0.00178 2.10316 R16 2.09105 0.00026 0.00101 -0.00001 0.00100 2.09205 R17 2.70887 -0.00016 -0.00052 -0.00038 -0.00102 2.70785 R18 2.09627 -0.00032 -0.00105 0.00017 -0.00089 2.09538 R19 2.76587 0.00115 0.00286 -0.00044 0.00242 2.76830 R20 3.16341 0.00149 0.00669 0.00114 0.00781 3.17122 A1 2.09797 -0.00001 0.00003 0.00014 0.00016 2.09813 A2 2.09263 -0.00002 0.00038 -0.00021 0.00017 2.09279 A3 2.09259 0.00003 -0.00041 0.00008 -0.00033 2.09226 A4 2.10050 0.00004 -0.00064 -0.00004 -0.00062 2.09987 A5 2.08991 -0.00006 0.00038 0.00010 0.00046 2.09037 A6 2.09275 0.00001 0.00024 -0.00004 0.00018 2.09292 A7 2.08118 -0.00003 0.00081 0.00011 0.00088 2.08206 A8 2.09303 -0.00014 0.00163 0.00062 0.00204 2.09507 A9 2.10857 0.00017 -0.00240 -0.00076 -0.00290 2.10567 A10 2.09520 0.00007 -0.00021 0.00005 -0.00020 2.09500 A11 2.08243 -0.00008 -0.00070 -0.00042 -0.00089 2.08154 A12 2.10489 0.00001 0.00095 0.00034 0.00110 2.10600 A13 2.09896 -0.00002 -0.00014 -0.00024 -0.00033 2.09863 A14 2.09276 0.00004 -0.00020 0.00022 0.00000 2.09276 A15 2.09146 -0.00002 0.00033 0.00002 0.00033 2.09179 A16 2.09241 -0.00006 0.00013 0.00002 0.00014 2.09255 A17 2.09516 0.00005 -0.00048 0.00013 -0.00035 2.09481 A18 2.09560 0.00001 0.00035 -0.00014 0.00021 2.09581 A19 1.96002 -0.00008 0.00218 -0.00003 0.00210 1.96212 A20 1.98525 0.00022 -0.00370 -0.00025 -0.00364 1.98161 A21 1.91881 -0.00002 -0.00152 0.00044 -0.00118 1.91763 A22 1.86502 -0.00001 0.00561 -0.00037 0.00505 1.87007 A23 1.83450 -0.00009 -0.00149 -0.00097 -0.00241 1.83208 A24 1.89279 -0.00005 -0.00089 0.00114 0.00023 1.89302 A25 1.96588 -0.00011 -0.00074 -0.00011 -0.00082 1.96506 A26 1.89884 -0.00006 0.00174 0.00037 0.00225 1.90110 A27 1.97812 0.00014 0.00152 -0.00101 0.00042 1.97854 A28 1.91568 -0.00001 -0.00120 0.00042 -0.00086 1.91483 A29 1.90066 0.00007 -0.00024 0.00047 0.00023 1.90089 A30 1.79678 -0.00003 -0.00118 -0.00010 -0.00129 1.79549 A31 2.08040 -0.00014 0.00206 -0.00004 0.00209 2.08249 A32 1.80307 -0.00036 -0.00212 0.00076 -0.00146 1.80161 A33 1.77690 0.00001 0.00048 -0.00016 0.00074 1.77764 A34 1.91410 0.00009 -0.00131 -0.00043 -0.00180 1.91230 D1 0.00326 0.00002 0.00278 -0.00199 0.00078 0.00404 D2 3.13629 0.00003 0.00134 0.00059 0.00195 3.13824 D3 -3.13762 0.00001 0.00336 -0.00197 0.00138 -3.13625 D4 -0.00459 0.00003 0.00192 0.00062 0.00255 -0.00205 D5 0.01200 -0.00005 -0.00240 -0.00023 -0.00265 0.00935 D6 -3.13519 -0.00003 -0.00372 0.00121 -0.00250 -3.13769 D7 -3.13030 -0.00005 -0.00298 -0.00026 -0.00325 -3.13355 D8 0.00569 -0.00003 -0.00429 0.00119 -0.00310 0.00259 D9 -0.01470 0.00002 -0.00172 0.00189 0.00022 -0.01448 D10 3.09680 0.00001 -0.00034 0.00082 0.00052 3.09732 D11 3.13547 0.00000 -0.00027 -0.00070 -0.00096 3.13452 D12 -0.03622 0.00000 0.00111 -0.00177 -0.00065 -0.03687 D13 0.01101 -0.00001 0.00029 0.00041 0.00066 0.01166 D14 -3.09160 -0.00006 -0.00115 0.00123 0.00002 -3.09158 D15 -3.10021 0.00000 -0.00117 0.00147 0.00026 -3.09995 D16 0.08037 -0.00005 -0.00261 0.00229 -0.00038 0.07999 D17 0.37283 -0.00020 -0.02263 -0.00248 -0.02521 0.34762 D18 2.49384 -0.00011 -0.01632 -0.00318 -0.01964 2.47420 D19 -1.66304 -0.00003 -0.02119 -0.00155 -0.02275 -1.68578 D20 -2.79934 -0.00021 -0.02118 -0.00355 -0.02484 -2.82418 D21 -0.67833 -0.00011 -0.01486 -0.00426 -0.01926 -0.69759 D22 1.44798 -0.00004 -0.01974 -0.00262 -0.02237 1.42561 D23 0.00412 -0.00002 0.00007 -0.00263 -0.00253 0.00159 D24 -3.13718 0.00000 -0.00081 0.00123 0.00042 -3.13676 D25 3.10621 0.00002 0.00147 -0.00348 -0.00193 3.10428 D26 -0.03508 0.00005 0.00059 0.00038 0.00102 -0.03406 D27 -1.29120 0.00004 0.00630 -0.00120 0.00507 -1.28613 D28 0.83686 -0.00008 0.00552 -0.00048 0.00503 0.84189 D29 2.82422 -0.00008 0.00601 -0.00093 0.00508 2.82930 D30 1.88960 -0.00001 0.00489 -0.00037 0.00446 1.89406 D31 -2.26552 -0.00013 0.00411 0.00036 0.00442 -2.26111 D32 -0.27816 -0.00013 0.00460 -0.00010 0.00447 -0.27369 D33 -0.01567 0.00006 0.00097 0.00255 0.00353 -0.01214 D34 3.13152 0.00004 0.00229 0.00110 0.00338 3.13490 D35 3.12562 0.00003 0.00186 -0.00131 0.00058 3.12620 D36 -0.01037 0.00001 0.00318 -0.00276 0.00043 -0.00994 D37 2.35936 0.00003 0.02516 0.00385 0.02907 2.38843 D38 0.37397 0.00005 0.02711 0.00412 0.03124 0.40520 D39 -1.75078 0.00007 0.02969 0.00337 0.03306 -1.71772 D40 2.54701 0.00009 0.03164 0.00365 0.03524 2.58224 D41 0.21869 -0.00006 0.03029 0.00261 0.03286 0.25156 D42 -1.76670 -0.00004 0.03224 0.00289 0.03504 -1.73166 D43 -1.12368 0.00025 0.01524 0.00123 0.01633 -1.10734 D44 1.03460 0.00007 0.01470 0.00161 0.01624 1.05084 D45 3.05627 0.00013 0.01330 0.00228 0.01548 3.07175 D46 0.50419 -0.00016 -0.02809 -0.00286 -0.03097 0.47322 D47 -1.39706 0.00021 -0.02548 -0.00349 -0.02905 -1.42611 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.072248 0.001800 NO RMS Displacement 0.013262 0.001200 NO Predicted change in Energy=-2.159398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.841037 -1.129536 -0.175490 2 6 0 -4.447417 -1.150413 -0.115103 3 6 0 -3.725132 0.047758 0.022496 4 6 0 -4.422459 1.269827 0.080947 5 6 0 -5.822182 1.282439 0.016243 6 6 0 -6.531093 0.086325 -0.104302 7 1 0 -1.814785 -0.931205 -0.232936 8 1 0 -6.394298 -2.062311 -0.277135 9 1 0 -3.918397 -2.100102 -0.167969 10 6 0 -2.246843 0.014136 0.142655 11 6 0 -3.647777 2.554029 0.162633 12 1 0 -6.359360 2.229460 0.057104 13 1 0 -7.618572 0.098710 -0.148061 14 1 0 -3.195717 2.715241 1.160251 15 8 0 -0.379589 1.829021 0.200411 16 8 0 -2.621132 2.541851 -0.836939 17 16 0 -1.403776 1.390019 -0.750541 18 1 0 -1.953371 0.058203 1.215303 19 1 0 -4.246597 3.446814 -0.109123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395085 0.000000 3 C 2.429460 1.405789 0.000000 4 C 2.799119 2.428296 1.408238 0.000000 5 C 2.419657 2.797499 2.433536 1.401275 0.000000 6 C 1.399844 2.423085 2.809089 2.425146 1.395627 7 H 4.031543 2.644368 2.161721 3.426809 4.584925 8 H 1.089264 2.155958 3.415643 3.888381 3.405985 9 H 2.153741 1.088377 2.164932 3.416498 3.885861 10 C 3.785160 2.503026 1.483545 2.512742 3.795738 11 C 4.300392 3.799928 2.511378 1.501992 2.523175 12 H 3.406702 3.886994 3.420553 2.161724 1.089531 13 H 2.160780 3.408463 3.897508 3.411613 2.157598 14 H 4.854300 4.258704 2.947919 2.181516 3.203123 15 O 6.222682 5.052108 3.794365 4.083107 5.473069 16 O 4.927920 4.182007 2.859711 2.388585 3.544117 17 S 5.134991 4.015137 2.790689 3.133411 4.485739 18 H 4.296392 3.074248 2.135892 2.975095 4.231336 19 H 4.846610 4.601615 3.441342 2.192334 2.680057 6 7 8 9 10 6 C 0.000000 7 H 4.826538 0.000000 8 H 2.159912 4.717339 0.000000 9 H 3.407447 2.407431 2.478594 0.000000 10 C 4.291969 1.105175 4.657170 2.713039 0.000000 11 C 3.804514 3.957675 5.389561 4.673700 2.900702 12 H 2.156055 5.543202 4.304908 4.975346 4.672021 13 H 1.088430 5.895072 2.487070 4.304238 5.380255 14 H 4.431143 4.140593 5.926381 5.047173 3.038393 15 O 6.400846 3.141087 7.179640 5.300648 2.604569 16 O 4.674843 3.616232 5.979002 4.866020 2.736612 17 S 5.329786 2.413488 6.086707 4.340928 1.844347 18 H 4.764209 1.759413 5.142546 3.230024 1.112943 19 H 4.063476 5.009600 5.915345 5.556929 3.980664 11 12 13 14 15 11 C 0.000000 12 H 2.732977 0.000000 13 H 4.678925 2.483507 0.000000 14 H 1.107063 3.385491 5.302788 0.000000 15 O 3.347852 5.994876 7.451059 3.104392 0.000000 16 O 1.432931 3.856326 5.605168 2.085421 2.570746 17 S 2.687814 5.090655 6.376062 2.935709 1.464919 18 H 3.195039 5.046635 5.827084 2.933650 2.577322 19 H 1.108829 2.444044 4.752004 1.803013 4.203191 16 17 18 19 16 O 0.000000 17 S 1.678136 0.000000 18 H 3.290306 2.437279 0.000000 19 H 1.997701 3.566995 4.300659 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 2.999966 -0.928635 0.159775 2 6 0 1.728136 -1.489132 0.039145 3 6 0 0.606251 -0.666243 -0.162027 4 6 0 0.778003 0.730161 -0.222776 5 6 0 2.058432 1.285444 -0.097346 6 6 0 3.168072 0.459127 0.086154 7 1 0 -0.786327 -2.307762 0.035918 8 1 0 3.865309 -1.572803 0.310524 9 1 0 1.606148 -2.569242 0.094350 10 6 0 -0.735561 -1.271809 -0.345707 11 6 0 -0.428264 1.612443 -0.372709 12 1 0 2.188354 2.366355 -0.140134 13 1 0 4.162198 0.892872 0.177032 14 1 0 -0.856282 1.577793 -1.393095 15 8 0 -3.154343 -0.324224 -0.533734 16 8 0 -1.419353 1.210658 0.581023 17 16 0 -2.089699 -0.323943 0.472507 18 1 0 -0.968422 -1.353468 -1.430948 19 1 0 -0.236441 2.669735 -0.099142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251589 0.6884410 0.5672124 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 341.0933038313 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000229 0.000564 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789621164116E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245676 0.000045972 0.000020258 2 6 0.000198998 0.000019894 -0.000120549 3 6 0.000029530 -0.000091657 -0.000090099 4 6 -0.000186725 -0.000042158 0.000032475 5 6 0.000213357 0.000185507 -0.000041105 6 6 -0.000055735 -0.000222917 0.000036195 7 1 0.000097580 -0.000212970 0.000049540 8 1 0.000020158 -0.000018963 -0.000004091 9 1 -0.000026556 -0.000033327 0.000016858 10 6 0.000220437 0.001166946 -0.000177321 11 6 0.000006618 0.000216438 0.000039908 12 1 -0.000015356 -0.000018204 0.000041983 13 1 -0.000004723 0.000025807 0.000002913 14 1 -0.000002149 -0.000035210 0.000052224 15 8 -0.000025810 -0.000041804 0.000038892 16 8 -0.000213617 0.000072073 0.000063064 17 16 -0.000093713 -0.000815010 0.000229509 18 1 0.000062593 -0.000125610 -0.000108277 19 1 0.000020791 -0.000074805 -0.000082377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166946 RMS 0.000217416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801651 RMS 0.000100987 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 21 22 23 24 25 26 DE= -3.27D-05 DEPred=-2.16D-06 R= 1.51D+01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 3.6549D+00 3.3535D-01 Trust test= 1.51D+01 RLast= 1.12D-01 DXMaxT set to 2.17D+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 1 0 Eigenvalues --- 0.00110 0.00526 0.01365 0.01492 0.01582 Eigenvalues --- 0.01787 0.01905 0.02064 0.02102 0.02275 Eigenvalues --- 0.02426 0.04301 0.04646 0.06683 0.07040 Eigenvalues --- 0.08028 0.10653 0.10833 0.11844 0.12091 Eigenvalues --- 0.13151 0.15296 0.15998 0.16001 0.16029 Eigenvalues --- 0.16525 0.21042 0.21994 0.22244 0.22717 Eigenvalues --- 0.24587 0.25216 0.28739 0.33651 0.33679 Eigenvalues --- 0.33685 0.33716 0.34145 0.36307 0.37287 Eigenvalues --- 0.37659 0.38448 0.39699 0.40824 0.42126 Eigenvalues --- 0.42934 0.45178 0.48124 0.50921 0.56653 Eigenvalues --- 0.93786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.08328996D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27967 0.03511 -1.01720 1.31825 -0.61582 Iteration 1 RMS(Cart)= 0.00552390 RMS(Int)= 0.00002587 Iteration 2 RMS(Cart)= 0.00002547 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 0.00019 0.00005 0.00031 0.00036 2.63669 R2 2.64532 -0.00005 0.00014 -0.00015 0.00000 2.64532 R3 2.05841 0.00001 0.00005 -0.00002 0.00003 2.05844 R4 2.65656 0.00004 0.00003 -0.00008 -0.00006 2.65650 R5 2.05674 0.00002 0.00002 0.00001 0.00003 2.05676 R6 2.66118 0.00003 -0.00034 0.00040 0.00005 2.66123 R7 2.80349 0.00006 0.00007 -0.00004 0.00002 2.80351 R8 2.64803 -0.00010 -0.00003 -0.00023 -0.00027 2.64776 R9 2.83835 0.00002 0.00002 0.00019 0.00022 2.83857 R10 2.63735 0.00018 -0.00001 0.00035 0.00035 2.63770 R11 2.05892 -0.00001 0.00001 -0.00001 0.00000 2.05891 R12 2.05683 0.00000 0.00004 -0.00001 0.00003 2.05687 R13 2.08848 0.00020 -0.00004 0.00041 0.00036 2.08884 R14 3.48531 -0.00080 -0.00217 -0.00096 -0.00314 3.48217 R15 2.10316 -0.00009 0.00014 -0.00008 0.00006 2.10322 R16 2.09205 0.00004 0.00048 -0.00020 0.00027 2.09232 R17 2.70785 -0.00004 -0.00063 0.00054 -0.00007 2.70777 R18 2.09538 -0.00005 -0.00033 -0.00005 -0.00038 2.09500 R19 2.76830 -0.00001 0.00044 0.00003 0.00047 2.76877 R20 3.17122 0.00026 0.00303 -0.00107 0.00197 3.17319 A1 2.09813 -0.00002 -0.00002 0.00005 0.00003 2.09816 A2 2.09279 -0.00002 0.00008 -0.00024 -0.00015 2.09264 A3 2.09226 0.00004 -0.00006 0.00019 0.00013 2.09239 A4 2.09987 0.00000 -0.00019 -0.00013 -0.00033 2.09954 A5 2.09037 -0.00004 0.00014 -0.00020 -0.00006 2.09031 A6 2.09292 0.00004 0.00006 0.00031 0.00038 2.09330 A7 2.08206 -0.00002 0.00023 0.00003 0.00028 2.08234 A8 2.09507 0.00002 0.00065 0.00072 0.00142 2.09649 A9 2.10567 0.00000 -0.00089 -0.00077 -0.00170 2.10396 A10 2.09500 0.00005 -0.00001 0.00007 0.00006 2.09506 A11 2.08154 -0.00008 -0.00033 -0.00057 -0.00093 2.08061 A12 2.10600 0.00003 0.00036 0.00048 0.00086 2.10686 A13 2.09863 0.00000 -0.00006 -0.00013 -0.00019 2.09844 A14 2.09276 0.00002 -0.00009 0.00026 0.00017 2.09293 A15 2.09179 -0.00002 0.00015 -0.00013 0.00003 2.09182 A16 2.09255 -0.00001 0.00004 0.00009 0.00012 2.09267 A17 2.09481 0.00003 -0.00009 0.00015 0.00006 2.09487 A18 2.09581 -0.00002 0.00005 -0.00023 -0.00019 2.09563 A19 1.96212 -0.00007 0.00037 0.00007 0.00044 1.96257 A20 1.98161 0.00013 -0.00094 -0.00054 -0.00155 1.98006 A21 1.91763 0.00004 -0.00002 0.00052 0.00053 1.91816 A22 1.87007 -0.00005 0.00115 0.00042 0.00160 1.87167 A23 1.83208 -0.00008 -0.00085 -0.00120 -0.00206 1.83003 A24 1.89302 0.00002 0.00032 0.00069 0.00104 1.89406 A25 1.96506 -0.00002 -0.00033 0.00000 -0.00034 1.96472 A26 1.90110 -0.00008 0.00075 -0.00070 0.00004 1.90114 A27 1.97854 0.00000 -0.00016 -0.00002 -0.00017 1.97837 A28 1.91483 0.00002 -0.00010 0.00018 0.00008 1.91491 A29 1.90089 0.00005 0.00031 0.00046 0.00076 1.90165 A30 1.79549 0.00003 -0.00048 0.00010 -0.00037 1.79511 A31 2.08249 0.00003 0.00014 0.00102 0.00113 2.08363 A32 1.80161 -0.00008 -0.00028 -0.00007 -0.00033 1.80128 A33 1.77764 -0.00003 0.00013 -0.00073 -0.00068 1.77696 A34 1.91230 0.00001 -0.00068 0.00026 -0.00041 1.91189 D1 0.00404 0.00002 0.00022 0.00107 0.00129 0.00533 D2 3.13824 -0.00001 0.00046 -0.00114 -0.00068 3.13756 D3 -3.13625 0.00001 0.00063 0.00079 0.00142 -3.13483 D4 -0.00205 -0.00001 0.00087 -0.00141 -0.00054 -0.00259 D5 0.00935 0.00001 0.00015 0.00016 0.00031 0.00966 D6 -3.13769 0.00000 -0.00067 0.00056 -0.00011 -3.13780 D7 -3.13355 0.00001 -0.00026 0.00043 0.00017 -3.13338 D8 0.00259 0.00000 -0.00108 0.00084 -0.00024 0.00235 D9 -0.01448 -0.00002 -0.00071 -0.00143 -0.00215 -0.01663 D10 3.09732 -0.00002 -0.00061 -0.00199 -0.00261 3.09471 D11 3.13452 0.00001 -0.00095 0.00078 -0.00018 3.13434 D12 -0.03687 0.00001 -0.00086 0.00022 -0.00064 -0.03751 D13 0.01166 -0.00001 0.00083 0.00060 0.00143 0.01310 D14 -3.09158 -0.00002 0.00032 0.00127 0.00160 -3.08998 D15 -3.09995 0.00000 0.00071 0.00113 0.00184 -3.09811 D16 0.07999 -0.00002 0.00020 0.00181 0.00201 0.08200 D17 0.34762 -0.00008 -0.00700 -0.00426 -0.01124 0.33637 D18 2.47420 -0.00011 -0.00591 -0.00406 -0.00995 2.46425 D19 -1.68578 0.00003 -0.00613 -0.00316 -0.00930 -1.69508 D20 -2.82418 -0.00009 -0.00688 -0.00482 -0.01168 -2.83585 D21 -0.69759 -0.00011 -0.00580 -0.00461 -0.01039 -0.70798 D22 1.42561 0.00003 -0.00602 -0.00371 -0.00973 1.41588 D23 0.00159 0.00003 -0.00047 0.00061 0.00014 0.00173 D24 -3.13676 -0.00002 -0.00082 -0.00076 -0.00157 -3.13833 D25 3.10428 0.00004 0.00004 -0.00009 -0.00006 3.10422 D26 -0.03406 -0.00001 -0.00031 -0.00147 -0.00178 -0.03584 D27 -1.28613 -0.00002 0.00145 0.00005 0.00150 -1.28463 D28 0.84189 -0.00006 0.00164 -0.00022 0.00141 0.84329 D29 2.82930 -0.00007 0.00143 -0.00055 0.00088 2.83018 D30 1.89406 -0.00003 0.00094 0.00074 0.00168 1.89574 D31 -2.26111 -0.00007 0.00113 0.00047 0.00159 -2.25952 D32 -0.27369 -0.00008 0.00092 0.00014 0.00106 -0.27263 D33 -0.01214 -0.00003 -0.00003 -0.00099 -0.00102 -0.01316 D34 3.13490 -0.00002 0.00079 -0.00140 -0.00061 3.13430 D35 3.12620 0.00002 0.00032 0.00038 0.00069 3.12690 D36 -0.00994 0.00002 0.00114 -0.00003 0.00111 -0.00883 D37 2.38843 0.00006 0.00810 0.00450 0.01258 2.40101 D38 0.40520 0.00009 0.00888 0.00449 0.01336 0.41857 D39 -1.71772 0.00002 0.00875 0.00454 0.01329 -1.70443 D40 2.58224 0.00005 0.00953 0.00453 0.01407 2.59631 D41 0.25156 -0.00009 0.00849 0.00369 0.01219 0.26375 D42 -1.73166 -0.00006 0.00927 0.00368 0.01297 -1.71869 D43 -1.10734 0.00002 0.00425 0.00027 0.00454 -1.10281 D44 1.05084 -0.00004 0.00427 -0.00008 0.00419 1.05504 D45 3.07175 0.00004 0.00434 0.00057 0.00491 3.07666 D46 0.47322 -0.00002 -0.00855 -0.00237 -0.01092 0.46230 D47 -1.42611 0.00008 -0.00806 -0.00206 -0.01011 -1.43622 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.028537 0.001800 NO RMS Displacement 0.005528 0.001200 NO Predicted change in Energy=-3.367541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840848 -1.129674 -0.178507 2 6 0 -4.447034 -1.150237 -0.118032 3 6 0 -3.725592 0.048015 0.022938 4 6 0 -4.423273 1.269879 0.082059 5 6 0 -5.822814 1.282296 0.016412 6 6 0 -6.531293 0.085861 -0.105592 7 1 0 -1.813283 -0.931694 -0.218528 8 1 0 -6.393696 -2.062568 -0.281442 9 1 0 -3.917811 -2.099788 -0.171621 10 6 0 -2.247532 0.016934 0.146668 11 6 0 -3.647705 2.553583 0.165256 12 1 0 -6.360424 2.228983 0.059265 13 1 0 -7.618784 0.098041 -0.149515 14 1 0 -3.194853 2.712580 1.163031 15 8 0 -0.373652 1.823262 0.185309 16 8 0 -2.621784 2.542442 -0.835014 17 16 0 -1.407145 1.385665 -0.756559 18 1 0 -1.955937 0.069854 1.219461 19 1 0 -4.246074 3.446831 -0.105146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395277 0.000000 3 C 2.429370 1.405759 0.000000 4 C 2.799155 2.428489 1.408264 0.000000 5 C 2.419901 2.797868 2.433482 1.401135 0.000000 6 C 1.399842 2.423268 2.808898 2.425048 1.395810 7 H 4.032627 2.644713 2.162189 3.427729 4.586207 8 H 1.089278 2.156049 3.415551 3.888432 3.406280 9 H 2.153889 1.088392 2.165146 3.416797 3.886243 10 C 3.785812 2.504029 1.483556 2.511553 3.794833 11 C 4.300516 3.799666 2.510815 1.502107 2.523772 12 H 3.406915 3.887367 3.420567 2.161701 1.089530 13 H 2.160829 3.408693 3.897331 3.411469 2.157661 14 H 4.854269 4.257985 2.946422 2.181491 3.204158 15 O 6.224342 5.052342 3.796495 4.088561 5.478553 16 O 4.927252 4.181086 2.859483 2.388682 3.543937 17 S 5.130185 4.009917 2.787852 3.132685 4.484005 18 H 4.299502 3.079460 2.136310 2.970100 4.227302 19 H 4.846967 4.601476 3.440823 2.192160 2.680690 6 7 8 9 10 6 C 0.000000 7 H 4.827815 0.000000 8 H 2.160001 4.718371 0.000000 9 H 3.407596 2.407423 2.478599 0.000000 10 C 4.291736 1.105366 4.658142 2.715079 0.000000 11 C 3.805009 3.957215 5.389699 4.673361 2.897485 12 H 2.156234 5.544686 4.305183 4.975733 4.670833 13 H 1.088446 5.896522 2.487263 4.304433 5.380024 14 H 4.431804 4.134994 5.926309 5.046073 3.032643 15 O 6.404665 3.134551 7.180423 5.298942 2.603026 16 O 4.674517 3.619856 5.978284 4.865191 2.735317 17 S 5.326362 2.413417 6.081261 4.335202 1.842687 18 H 4.763392 1.758198 5.147197 3.239044 1.112975 19 H 4.064277 5.010271 5.915813 5.556722 3.977660 11 12 13 14 15 11 C 0.000000 12 H 2.734125 0.000000 13 H 4.679555 2.483540 0.000000 14 H 1.107207 3.387182 5.303749 0.000000 15 O 3.354578 6.001828 7.455229 3.115446 0.000000 16 O 1.432892 3.856866 5.604910 2.085555 2.571455 17 S 2.689588 5.090355 6.372671 2.939631 1.465168 18 H 3.184704 5.040575 5.826039 2.919264 2.578282 19 H 1.108628 2.445539 4.753056 1.803458 4.209038 16 17 18 19 16 O 0.000000 17 S 1.679177 0.000000 18 H 3.282974 2.436634 0.000000 19 H 1.997234 3.568229 4.289905 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 2.998074 -0.931138 0.162325 2 6 0 1.725518 -1.490009 0.039601 3 6 0 0.605551 -0.665366 -0.164840 4 6 0 0.779167 0.730895 -0.224147 5 6 0 2.059876 1.284507 -0.095787 6 6 0 3.168183 0.456397 0.089080 7 1 0 -0.789618 -2.307330 0.015493 8 1 0 3.862243 -1.576622 0.314286 9 1 0 1.602144 -2.570021 0.093910 10 6 0 -0.737262 -1.266957 -0.354259 11 6 0 -0.426638 1.613751 -0.375553 12 1 0 2.191525 2.365193 -0.138922 13 1 0 4.162726 0.888861 0.181677 14 1 0 -0.853579 1.578577 -1.396530 15 8 0 -3.158719 -0.327076 -0.524282 16 8 0 -1.418802 1.212864 0.577379 17 16 0 -2.086542 -0.324385 0.474290 18 1 0 -0.970846 -1.338005 -1.440125 19 1 0 -0.234568 2.670721 -0.101729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249898 0.6885947 0.5672990 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 341.0922100688 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 -0.000099 0.000260 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789663737640E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000149983 0.000102308 -0.000021493 2 6 0.000147725 0.000091194 0.000069140 3 6 0.000009771 -0.000223572 -0.000085931 4 6 -0.000183283 0.000013263 0.000002372 5 6 0.000140013 0.000093696 0.000073274 6 6 0.000013108 -0.000179591 -0.000020392 7 1 0.000068427 -0.000156551 -0.000007273 8 1 0.000020957 -0.000000473 -0.000017364 9 1 -0.000019873 0.000004359 -0.000020121 10 6 0.000000287 0.000588964 -0.000053287 11 6 0.000123534 0.000078052 0.000074137 12 1 -0.000010356 -0.000021311 -0.000017941 13 1 0.000005314 0.000017669 0.000013269 14 1 -0.000032801 -0.000017130 -0.000038969 15 8 -0.000150116 -0.000061697 -0.000143821 16 8 -0.000053827 -0.000082537 0.000041814 17 16 0.000067428 -0.000176849 0.000274382 18 1 0.000025995 -0.000089916 -0.000061241 19 1 -0.000022322 0.000020122 -0.000060551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588964 RMS 0.000120270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305092 RMS 0.000052226 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= -4.26D-06 DEPred=-3.37D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 3.6549D+00 1.3573D-01 Trust test= 1.26D+00 RLast= 4.52D-02 DXMaxT set to 2.17D+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 1 0 1 0 Eigenvalues --- 0.00104 0.00507 0.01235 0.01497 0.01581 Eigenvalues --- 0.01896 0.01920 0.02038 0.02115 0.02275 Eigenvalues --- 0.02421 0.04382 0.04667 0.06087 0.06865 Eigenvalues --- 0.07227 0.10594 0.10742 0.11756 0.12029 Eigenvalues --- 0.13120 0.15541 0.16000 0.16016 0.16029 Eigenvalues --- 0.16384 0.20103 0.21857 0.22014 0.22692 Eigenvalues --- 0.24573 0.24706 0.27775 0.33651 0.33674 Eigenvalues --- 0.33685 0.33716 0.34291 0.35366 0.37155 Eigenvalues --- 0.37653 0.38209 0.38682 0.40139 0.41549 Eigenvalues --- 0.42739 0.44970 0.48125 0.50727 0.56225 Eigenvalues --- 0.94690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.63216172D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34783 -0.19144 -0.54202 0.52483 -0.13920 Iteration 1 RMS(Cart)= 0.00178962 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 0.00008 0.00014 0.00014 0.00027 2.63696 R2 2.64532 -0.00011 -0.00013 -0.00018 -0.00032 2.64499 R3 2.05844 -0.00001 -0.00001 -0.00001 -0.00002 2.05842 R4 2.65650 -0.00011 -0.00017 -0.00014 -0.00031 2.65619 R5 2.05676 -0.00001 -0.00001 -0.00001 -0.00002 2.05674 R6 2.66123 0.00006 0.00006 0.00012 0.00018 2.66141 R7 2.80351 -0.00001 0.00015 -0.00004 0.00012 2.80363 R8 2.64776 -0.00010 -0.00003 -0.00031 -0.00034 2.64742 R9 2.83857 0.00004 0.00021 0.00003 0.00023 2.83880 R10 2.63770 0.00007 0.00014 0.00011 0.00025 2.63795 R11 2.05891 -0.00001 0.00001 -0.00005 -0.00004 2.05887 R12 2.05687 -0.00001 0.00000 -0.00001 -0.00001 2.05686 R13 2.08884 0.00016 0.00046 0.00031 0.00077 2.08961 R14 3.48217 -0.00031 -0.00153 -0.00056 -0.00208 3.48009 R15 2.10322 -0.00006 -0.00026 0.00013 -0.00012 2.10309 R16 2.09232 -0.00005 0.00030 -0.00036 -0.00005 2.09227 R17 2.70777 -0.00005 0.00012 -0.00027 -0.00016 2.70761 R18 2.09500 0.00004 -0.00038 0.00036 -0.00002 2.09498 R19 2.76877 -0.00022 0.00018 -0.00024 -0.00005 2.76871 R20 3.17319 0.00000 -0.00002 0.00040 0.00039 3.17358 A1 2.09816 0.00000 0.00000 -0.00003 -0.00003 2.09813 A2 2.09264 -0.00002 -0.00018 -0.00001 -0.00019 2.09245 A3 2.09239 0.00002 0.00018 0.00004 0.00022 2.09261 A4 2.09954 0.00000 0.00006 -0.00002 0.00004 2.09959 A5 2.09031 -0.00002 -0.00022 -0.00002 -0.00024 2.09007 A6 2.09330 0.00002 0.00016 0.00005 0.00021 2.09350 A7 2.08234 -0.00001 -0.00006 0.00001 -0.00005 2.08229 A8 2.09649 0.00003 -0.00016 0.00011 -0.00009 2.09640 A9 2.10396 -0.00002 0.00021 -0.00011 0.00013 2.10409 A10 2.09506 0.00002 0.00004 -0.00001 0.00003 2.09510 A11 2.08061 -0.00004 0.00009 0.00001 0.00012 2.08074 A12 2.10686 0.00003 -0.00014 0.00000 -0.00016 2.10670 A13 2.09844 -0.00001 -0.00002 0.00003 0.00002 2.09845 A14 2.09293 0.00003 0.00012 0.00006 0.00018 2.09311 A15 2.09182 -0.00002 -0.00011 -0.00009 -0.00019 2.09162 A16 2.09267 0.00000 -0.00003 0.00002 -0.00002 2.09265 A17 2.09487 0.00002 0.00018 0.00003 0.00021 2.09508 A18 2.09563 -0.00002 -0.00014 -0.00005 -0.00019 2.09544 A19 1.96257 -0.00004 -0.00054 -0.00016 -0.00073 1.96184 A20 1.98006 0.00006 0.00041 0.00041 0.00091 1.98097 A21 1.91816 0.00001 0.00045 -0.00031 0.00012 1.91828 A22 1.87167 -0.00002 0.00032 -0.00013 0.00016 1.87182 A23 1.83003 -0.00004 -0.00106 -0.00031 -0.00137 1.82866 A24 1.89406 0.00002 0.00034 0.00047 0.00079 1.89485 A25 1.96472 0.00001 -0.00034 0.00022 -0.00012 1.96460 A26 1.90114 -0.00004 0.00012 -0.00006 0.00008 1.90121 A27 1.97837 -0.00001 -0.00028 -0.00005 -0.00034 1.97803 A28 1.91491 0.00001 0.00003 0.00015 0.00019 1.91510 A29 1.90165 0.00002 0.00070 -0.00011 0.00059 1.90224 A30 1.79511 0.00002 -0.00021 -0.00018 -0.00041 1.79470 A31 2.08363 0.00004 0.00018 0.00010 0.00036 2.08399 A32 1.80128 0.00002 -0.00001 0.00041 0.00039 1.80166 A33 1.77696 -0.00001 -0.00009 -0.00022 -0.00020 1.77676 A34 1.91189 0.00000 -0.00037 0.00031 -0.00008 1.91181 D1 0.00533 -0.00002 0.00020 -0.00110 -0.00091 0.00442 D2 3.13756 0.00001 -0.00019 0.00027 0.00007 3.13763 D3 -3.13483 -0.00002 0.00023 -0.00101 -0.00078 -3.13561 D4 -0.00259 0.00001 -0.00016 0.00036 0.00020 -0.00239 D5 0.00966 0.00001 -0.00006 0.00100 0.00095 0.01060 D6 -3.13780 0.00001 0.00031 0.00034 0.00065 -3.13715 D7 -3.13338 0.00001 -0.00009 0.00091 0.00082 -3.13255 D8 0.00235 0.00001 0.00028 0.00025 0.00053 0.00288 D9 -0.01663 0.00001 -0.00073 0.00055 -0.00018 -0.01681 D10 3.09471 0.00002 -0.00122 0.00073 -0.00050 3.09422 D11 3.13434 -0.00001 -0.00034 -0.00082 -0.00116 3.13318 D12 -0.03751 -0.00001 -0.00083 -0.00064 -0.00147 -0.03898 D13 0.01310 0.00000 0.00113 0.00010 0.00123 0.01433 D14 -3.08998 0.00001 0.00130 0.00003 0.00133 -3.08865 D15 -3.09811 -0.00001 0.00163 -0.00009 0.00155 -3.09656 D16 0.08200 0.00000 0.00180 -0.00016 0.00165 0.08365 D17 0.33637 -0.00003 0.00045 0.00008 0.00053 0.33690 D18 2.46425 -0.00004 0.00076 0.00010 0.00086 2.46510 D19 -1.69508 0.00003 0.00182 0.00076 0.00259 -1.69249 D20 -2.83585 -0.00003 -0.00005 0.00027 0.00020 -2.83565 D21 -0.70798 -0.00004 0.00026 0.00029 0.00054 -0.70744 D22 1.41588 0.00004 0.00132 0.00095 0.00227 1.41815 D23 0.00173 -0.00001 -0.00100 -0.00019 -0.00120 0.00053 D24 -3.13833 0.00001 -0.00045 0.00007 -0.00038 -3.13871 D25 3.10422 -0.00002 -0.00116 -0.00013 -0.00129 3.10293 D26 -0.03584 0.00000 -0.00061 0.00014 -0.00047 -0.03632 D27 -1.28463 -0.00002 -0.00242 -0.00040 -0.00281 -1.28744 D28 0.84329 -0.00004 -0.00252 -0.00010 -0.00259 0.84070 D29 2.83018 -0.00005 -0.00286 -0.00039 -0.00324 2.82694 D30 1.89574 -0.00002 -0.00225 -0.00046 -0.00271 1.89303 D31 -2.25952 -0.00003 -0.00235 -0.00016 -0.00249 -2.26201 D32 -0.27263 -0.00004 -0.00269 -0.00045 -0.00314 -0.27577 D33 -0.01316 0.00000 0.00046 -0.00035 0.00011 -0.01306 D34 3.13430 0.00000 0.00009 0.00030 0.00040 3.13469 D35 3.12690 -0.00001 -0.00009 -0.00062 -0.00071 3.12619 D36 -0.00883 -0.00001 -0.00046 0.00004 -0.00042 -0.00925 D37 2.40101 0.00003 -0.00233 0.00005 -0.00227 2.39873 D38 0.41857 0.00003 -0.00190 -0.00034 -0.00224 0.41632 D39 -1.70443 0.00001 -0.00252 0.00003 -0.00248 -1.70691 D40 2.59631 0.00001 -0.00209 -0.00036 -0.00245 2.59386 D41 0.26375 -0.00004 -0.00344 -0.00017 -0.00361 0.26014 D42 -1.71869 -0.00004 -0.00300 -0.00056 -0.00358 -1.72227 D43 -1.10281 -0.00002 0.00013 -0.00018 -0.00006 -1.10287 D44 1.05504 -0.00003 -0.00019 0.00016 -0.00003 1.05500 D45 3.07666 0.00000 0.00051 0.00000 0.00052 3.07718 D46 0.46230 0.00003 0.00177 0.00041 0.00219 0.46449 D47 -1.43622 0.00001 0.00194 -0.00006 0.00188 -1.43435 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008468 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-7.387766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840754 -1.129466 -0.178660 2 6 0 -4.446775 -1.149890 -0.118621 3 6 0 -3.725457 0.048231 0.022480 4 6 0 -4.423304 1.270092 0.081980 5 6 0 -5.822744 1.282311 0.018053 6 6 0 -6.531244 0.085745 -0.104065 7 1 0 -1.813659 -0.931994 -0.219664 8 1 0 -6.393312 -2.062425 -0.282448 9 1 0 -3.917655 -2.099405 -0.173609 10 6 0 -2.247350 0.017045 0.146362 11 6 0 -3.647931 2.554157 0.163602 12 1 0 -6.360591 2.228808 0.061536 13 1 0 -7.618769 0.098018 -0.147013 14 1 0 -3.196259 2.714987 1.161586 15 8 0 -0.374603 1.823655 0.189392 16 8 0 -2.621125 2.541482 -0.835622 17 16 0 -1.405888 1.385219 -0.754460 18 1 0 -1.955822 0.067159 1.219240 19 1 0 -4.246292 3.446538 -0.109627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.429384 1.405597 0.000000 4 C 2.799102 2.428395 1.408359 0.000000 5 C 2.419853 2.797780 2.433431 1.400953 0.000000 6 C 1.399671 2.423224 2.808890 2.425016 1.395942 7 H 4.032142 2.644048 2.162047 3.427888 4.586111 8 H 1.089268 2.156053 3.415450 3.888368 3.406333 9 H 2.153860 1.088380 2.165117 3.416799 3.886142 10 C 3.785852 2.503882 1.483617 2.511781 3.794839 11 C 4.300546 3.799706 2.511094 1.502228 2.523607 12 H 3.406748 3.887255 3.420581 2.161628 1.089508 13 H 2.160800 3.408757 3.897317 3.411332 2.157661 14 H 4.854836 4.259107 2.947745 2.181493 3.202913 15 O 6.223761 5.051677 3.795816 4.087781 5.477651 16 O 4.926811 4.180110 2.858704 2.388781 3.544663 17 S 5.130615 4.009746 2.787754 3.133318 4.485084 18 H 4.298689 3.078300 2.136399 2.971342 4.227592 19 H 4.846327 4.600807 3.440525 2.192023 2.680556 6 7 8 9 10 6 C 0.000000 7 H 4.827500 0.000000 8 H 2.159972 4.717524 0.000000 9 H 3.407427 2.406609 2.478324 0.000000 10 C 4.291757 1.105775 4.658012 2.715080 0.000000 11 C 3.805023 3.957865 5.389704 4.673553 2.898078 12 H 2.156216 5.544757 4.305122 4.975606 4.670957 13 H 1.088442 5.896228 2.487489 4.304372 5.380033 14 H 4.431356 4.137620 5.927060 5.047923 3.034797 15 O 6.403958 3.135572 7.179771 5.298622 2.602475 16 O 4.674917 3.618901 5.977571 4.863855 2.734370 17 S 5.327374 2.412832 6.081401 4.334624 1.841585 18 H 4.762979 1.757544 5.146019 3.237718 1.112910 19 H 4.063984 5.010125 5.915085 5.556039 3.977778 11 12 13 14 15 11 C 0.000000 12 H 2.734007 0.000000 13 H 4.679386 2.483298 0.000000 14 H 1.107179 3.385185 5.302787 0.000000 15 O 3.353950 6.001046 7.454457 3.114703 0.000000 16 O 1.432808 3.858272 5.605456 2.085598 2.571535 17 S 2.689983 5.091814 6.373834 2.940228 1.465140 18 H 3.187909 5.041329 5.825510 2.924551 2.578007 19 H 1.108618 2.445899 4.752639 1.803807 4.208698 16 17 18 19 16 O 0.000000 17 S 1.679385 0.000000 18 H 3.284412 2.436227 0.000000 19 H 1.996838 3.568296 4.293290 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 2.997981 -0.931257 0.162265 2 6 0 1.725092 -1.489892 0.040292 3 6 0 0.605348 -0.665171 -0.163940 4 6 0 0.779302 0.731129 -0.223622 5 6 0 2.060190 1.284337 -0.097309 6 6 0 3.168503 0.455966 0.087351 7 1 0 -0.789351 -2.307232 0.017432 8 1 0 3.861821 -1.577024 0.314812 9 1 0 1.601601 -2.569807 0.096002 10 6 0 -0.737589 -1.266696 -0.353167 11 6 0 -0.426470 1.614565 -0.373101 12 1 0 2.192292 2.364921 -0.141059 13 1 0 4.163173 0.888390 0.178716 14 1 0 -0.853302 1.581623 -1.394166 15 8 0 -3.157811 -0.325825 -0.526842 16 8 0 -1.418596 1.212013 0.579042 17 16 0 -2.087174 -0.324921 0.473342 18 1 0 -0.970327 -1.340242 -1.438981 19 1 0 -0.234006 2.670716 -0.096450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251189 0.6885953 0.5673032 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 341.0966396657 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 0.000023 0.000043 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676038756E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.000075851 0.000045223 0.000014592 2 6 0.000070846 0.000037622 -0.000013953 3 6 0.000030944 -0.000121799 -0.000034694 4 6 -0.000064836 0.000047131 0.000029141 5 6 0.000042491 0.000055823 -0.000004815 6 6 -0.000005308 -0.000095855 -0.000020550 7 1 0.000028143 -0.000042432 -0.000003840 8 1 0.000010272 -0.000000675 -0.000007323 9 1 -0.000010825 -0.000000164 0.000011724 10 6 -0.000042059 0.000122052 -0.000016744 11 6 0.000112583 -0.000021140 0.000053509 12 1 -0.000012177 -0.000007675 0.000001651 13 1 0.000001295 0.000008060 0.000014777 14 1 -0.000027750 -0.000001226 -0.000044446 15 8 -0.000107670 -0.000043316 -0.000108041 16 8 0.000025625 -0.000090421 0.000017616 17 16 0.000057685 0.000082311 0.000120790 18 1 0.000000321 -0.000020243 0.000008486 19 1 -0.000033731 0.000046724 -0.000017880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122052 RMS 0.000052280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158350 RMS 0.000024852 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= -1.23D-06 DEPred=-7.39D-07 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 3.6549D+00 3.6730D-02 Trust test= 1.67D+00 RLast= 1.22D-02 DXMaxT set to 2.17D+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 1 1 0 1 0 Eigenvalues --- 0.00097 0.00528 0.01089 0.01496 0.01583 Eigenvalues --- 0.01885 0.01976 0.02035 0.02095 0.02279 Eigenvalues --- 0.02405 0.04358 0.04656 0.05663 0.06705 Eigenvalues --- 0.07089 0.10637 0.10752 0.11791 0.11988 Eigenvalues --- 0.13162 0.15540 0.16000 0.16007 0.16025 Eigenvalues --- 0.16697 0.19130 0.21999 0.22354 0.22676 Eigenvalues --- 0.24606 0.25628 0.27525 0.33636 0.33668 Eigenvalues --- 0.33673 0.33685 0.34230 0.34376 0.36256 Eigenvalues --- 0.37684 0.37823 0.38592 0.40217 0.41304 Eigenvalues --- 0.42512 0.44866 0.48127 0.50578 0.56180 Eigenvalues --- 0.91423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.06918064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26340 -0.13491 -0.22792 0.13635 -0.03693 Iteration 1 RMS(Cart)= 0.00043863 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 0.00005 0.00014 0.00003 0.00017 2.63714 R2 2.64499 -0.00005 -0.00012 -0.00008 -0.00021 2.64479 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65619 -0.00004 -0.00006 -0.00018 -0.00025 2.65595 R5 2.05674 -0.00001 0.00000 -0.00003 -0.00003 2.05671 R6 2.66141 0.00006 0.00014 0.00014 0.00028 2.66169 R7 2.80363 -0.00002 -0.00002 -0.00003 -0.00005 2.80358 R8 2.64742 -0.00001 -0.00019 0.00010 -0.00009 2.64732 R9 2.83880 0.00002 0.00010 0.00002 0.00012 2.83892 R10 2.63795 0.00005 0.00014 0.00006 0.00019 2.63814 R11 2.05887 0.00000 -0.00002 0.00001 -0.00001 2.05886 R12 2.05686 0.00000 0.00001 -0.00001 0.00000 2.05686 R13 2.08961 0.00005 0.00032 -0.00001 0.00031 2.08992 R14 3.48009 -0.00003 -0.00022 -0.00009 -0.00032 3.47978 R15 2.10309 0.00001 -0.00015 0.00010 -0.00005 2.10305 R16 2.09227 -0.00005 -0.00011 -0.00011 -0.00022 2.09205 R17 2.70761 -0.00002 0.00002 -0.00003 -0.00001 2.70761 R18 2.09498 0.00006 0.00007 0.00012 0.00019 2.09517 R19 2.76871 -0.00016 -0.00019 -0.00005 -0.00023 2.76848 R20 3.17358 -0.00008 -0.00025 -0.00017 -0.00042 3.17316 A1 2.09813 0.00001 -0.00001 0.00005 0.00004 2.09817 A2 2.09245 -0.00001 -0.00007 -0.00008 -0.00015 2.09230 A3 2.09261 0.00001 0.00008 0.00002 0.00011 2.09271 A4 2.09959 0.00000 -0.00001 0.00002 0.00001 2.09960 A5 2.09007 -0.00001 -0.00008 -0.00004 -0.00011 2.08995 A6 2.09350 0.00001 0.00008 0.00002 0.00010 2.09360 A7 2.08229 0.00000 -0.00003 0.00000 -0.00002 2.08226 A8 2.09640 0.00002 0.00011 0.00008 0.00020 2.09660 A9 2.10409 -0.00002 -0.00009 -0.00010 -0.00019 2.10390 A10 2.09510 0.00000 0.00003 -0.00002 0.00001 2.09511 A11 2.08074 -0.00002 -0.00009 -0.00008 -0.00018 2.08056 A12 2.10670 0.00002 0.00006 0.00009 0.00015 2.10685 A13 2.09845 -0.00001 -0.00001 -0.00004 -0.00005 2.09840 A14 2.09311 0.00002 0.00007 0.00011 0.00018 2.09329 A15 2.09162 -0.00001 -0.00006 -0.00007 -0.00013 2.09149 A16 2.09265 0.00000 0.00001 -0.00001 0.00001 2.09266 A17 2.09508 0.00001 0.00007 0.00005 0.00012 2.09520 A18 2.09544 -0.00001 -0.00008 -0.00004 -0.00013 2.09531 A19 1.96184 0.00000 -0.00019 0.00014 -0.00004 1.96180 A20 1.98097 0.00002 0.00016 -0.00002 0.00013 1.98110 A21 1.91828 0.00000 0.00018 -0.00014 0.00004 1.91832 A22 1.87182 -0.00001 -0.00017 0.00008 -0.00008 1.87174 A23 1.82866 -0.00001 -0.00036 -0.00006 -0.00042 1.82824 A24 1.89485 0.00001 0.00034 -0.00001 0.00033 1.89518 A25 1.96460 0.00001 0.00004 0.00008 0.00012 1.96472 A26 1.90121 -0.00001 -0.00019 0.00004 -0.00015 1.90106 A27 1.97803 -0.00001 -0.00012 -0.00003 -0.00015 1.97788 A28 1.91510 0.00000 0.00014 -0.00001 0.00013 1.91523 A29 1.90224 0.00000 0.00017 -0.00007 0.00009 1.90233 A30 1.79470 0.00001 -0.00002 -0.00002 -0.00004 1.79466 A31 2.08399 0.00002 0.00013 0.00004 0.00016 2.08415 A32 1.80166 0.00002 0.00018 -0.00002 0.00016 1.80183 A33 1.77676 0.00000 -0.00023 -0.00003 -0.00027 1.77649 A34 1.91181 -0.00001 0.00013 0.00007 0.00020 1.91201 D1 0.00442 0.00000 -0.00013 0.00013 0.00000 0.00442 D2 3.13763 0.00000 -0.00024 -0.00015 -0.00039 3.13724 D3 -3.13561 0.00000 -0.00014 0.00007 -0.00007 -3.13567 D4 -0.00239 -0.00001 -0.00025 -0.00021 -0.00046 -0.00285 D5 0.01060 0.00000 0.00053 -0.00040 0.00013 0.01074 D6 -3.13715 0.00000 0.00035 0.00012 0.00047 -3.13668 D7 -3.13255 0.00000 0.00054 -0.00034 0.00020 -3.13235 D8 0.00288 0.00001 0.00036 0.00018 0.00054 0.00342 D9 -0.01681 0.00000 -0.00030 0.00017 -0.00013 -0.01694 D10 3.09422 0.00000 -0.00043 -0.00016 -0.00059 3.09363 D11 3.13318 0.00001 -0.00019 0.00046 0.00026 3.13344 D12 -0.03898 0.00000 -0.00032 0.00013 -0.00019 -0.03917 D13 0.01433 0.00000 0.00034 -0.00021 0.00013 0.01446 D14 -3.08865 0.00000 0.00046 0.00007 0.00053 -3.08812 D15 -3.09656 0.00000 0.00046 0.00012 0.00058 -3.09598 D16 0.08365 0.00001 0.00059 0.00039 0.00098 0.08463 D17 0.33690 0.00000 0.00001 -0.00028 -0.00027 0.33663 D18 2.46510 -0.00001 -0.00023 -0.00008 -0.00031 2.46479 D19 -1.69249 0.00001 0.00045 -0.00021 0.00024 -1.69224 D20 -2.83565 -0.00001 -0.00012 -0.00061 -0.00073 -2.83638 D21 -0.70744 -0.00001 -0.00036 -0.00041 -0.00077 -0.70821 D22 1.41815 0.00001 0.00032 -0.00054 -0.00022 1.41794 D23 0.00053 0.00001 0.00005 -0.00005 0.00000 0.00054 D24 -3.13871 0.00000 -0.00031 0.00020 -0.00012 -3.13882 D25 3.10293 0.00000 -0.00007 -0.00034 -0.00041 3.10251 D26 -0.03632 -0.00001 -0.00044 -0.00009 -0.00053 -0.03684 D27 -1.28744 -0.00001 -0.00046 -0.00029 -0.00075 -1.28820 D28 0.84070 -0.00001 -0.00040 -0.00022 -0.00062 0.84009 D29 2.82694 -0.00001 -0.00062 -0.00023 -0.00085 2.82609 D30 1.89303 -0.00001 -0.00034 -0.00001 -0.00035 1.89268 D31 -2.26201 0.00000 -0.00028 0.00007 -0.00021 -2.26222 D32 -0.27577 -0.00001 -0.00049 0.00005 -0.00044 -0.27621 D33 -0.01306 0.00000 -0.00049 0.00036 -0.00013 -0.01319 D34 3.13469 -0.00001 -0.00031 -0.00016 -0.00047 3.13422 D35 3.12619 0.00000 -0.00012 0.00011 -0.00002 3.12617 D36 -0.00925 0.00000 0.00006 -0.00041 -0.00035 -0.00960 D37 2.39873 0.00001 -0.00014 0.00029 0.00015 2.39888 D38 0.41632 0.00001 -0.00026 0.00024 -0.00002 0.41630 D39 -1.70691 0.00001 -0.00039 0.00052 0.00013 -1.70679 D40 2.59386 0.00001 -0.00051 0.00047 -0.00005 2.59381 D41 0.26014 0.00000 -0.00073 0.00049 -0.00024 0.25990 D42 -1.72227 0.00000 -0.00085 0.00044 -0.00041 -1.72269 D43 -1.10287 -0.00002 -0.00057 -0.00002 -0.00059 -1.10345 D44 1.05500 -0.00001 -0.00057 0.00011 -0.00045 1.05455 D45 3.07718 -0.00001 -0.00033 0.00001 -0.00031 3.07687 D46 0.46449 0.00002 0.00077 -0.00004 0.00073 0.46522 D47 -1.43435 0.00000 0.00062 -0.00003 0.00060 -1.43375 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.495442D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3997 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4084 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.401 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3959 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1058 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8416 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1072 -DE/DX = -0.0001 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1086 -DE/DX = 0.0001 ! ! R19 R(15,17) 1.4651 -DE/DX = -0.0002 ! ! R20 R(16,17) 1.6794 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2138 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8885 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.8976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2974 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.752 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9488 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3063 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1148 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5555 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0402 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2174 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7048 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2325 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9261 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8412 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9001 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0596 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4049 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.501 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9091 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2477 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7744 -DE/DX = 0.0 ! ! A24 A(17,10,18) 108.5671 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5632 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9316 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.333 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7272 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9904 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.8288 -DE/DX = 0.0 ! ! A31 A(11,16,17) 119.4038 -DE/DX = 0.0 ! ! A32 A(10,17,15) 103.2277 -DE/DX = 0.0 ! ! A33 A(10,17,16) 101.801 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5388 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2532 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7732 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6572 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1371 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6075 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7452 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4821 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1651 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.963 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2857 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5179 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2334 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8208 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9665 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.4199 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.7927 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.3029 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2401 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9723 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.4706 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.5334 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.2542 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0306 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8347 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7845 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.0808 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.7651 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1686 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9716 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4626 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6036 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8006 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7481 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6047 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1173 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5298 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 137.4373 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 23.8535 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -97.799 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 148.6172 -DE/DX = 0.0 ! ! D41 D(18,10,17,15) 14.9048 -DE/DX = 0.0 ! ! D42 D(18,10,17,16) -98.6789 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) -63.1897 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) 60.4473 -DE/DX = 0.0 ! ! D45 D(19,11,16,17) 176.3094 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) 26.6135 -DE/DX = 0.0 ! ! D47 D(11,16,17,15) -82.182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840754 -1.129466 -0.178660 2 6 0 -4.446775 -1.149890 -0.118621 3 6 0 -3.725457 0.048231 0.022480 4 6 0 -4.423304 1.270092 0.081980 5 6 0 -5.822744 1.282311 0.018053 6 6 0 -6.531244 0.085745 -0.104065 7 1 0 -1.813659 -0.931994 -0.219664 8 1 0 -6.393312 -2.062425 -0.282448 9 1 0 -3.917655 -2.099405 -0.173609 10 6 0 -2.247350 0.017045 0.146362 11 6 0 -3.647931 2.554157 0.163602 12 1 0 -6.360591 2.228808 0.061536 13 1 0 -7.618769 0.098018 -0.147013 14 1 0 -3.196259 2.714987 1.161586 15 8 0 -0.374603 1.823655 0.189392 16 8 0 -2.621125 2.541482 -0.835622 17 16 0 -1.405888 1.385219 -0.754460 18 1 0 -1.955822 0.067159 1.219240 19 1 0 -4.246292 3.446538 -0.109627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.429384 1.405597 0.000000 4 C 2.799102 2.428395 1.408359 0.000000 5 C 2.419853 2.797780 2.433431 1.400953 0.000000 6 C 1.399671 2.423224 2.808890 2.425016 1.395942 7 H 4.032142 2.644048 2.162047 3.427888 4.586111 8 H 1.089268 2.156053 3.415450 3.888368 3.406333 9 H 2.153860 1.088380 2.165117 3.416799 3.886142 10 C 3.785852 2.503882 1.483617 2.511781 3.794839 11 C 4.300546 3.799706 2.511094 1.502228 2.523607 12 H 3.406748 3.887255 3.420581 2.161628 1.089508 13 H 2.160800 3.408757 3.897317 3.411332 2.157661 14 H 4.854836 4.259107 2.947745 2.181493 3.202913 15 O 6.223761 5.051677 3.795816 4.087781 5.477651 16 O 4.926811 4.180110 2.858704 2.388781 3.544663 17 S 5.130615 4.009746 2.787754 3.133318 4.485084 18 H 4.298689 3.078300 2.136399 2.971342 4.227592 19 H 4.846327 4.600807 3.440525 2.192023 2.680556 6 7 8 9 10 6 C 0.000000 7 H 4.827500 0.000000 8 H 2.159972 4.717524 0.000000 9 H 3.407427 2.406609 2.478324 0.000000 10 C 4.291757 1.105775 4.658012 2.715080 0.000000 11 C 3.805023 3.957865 5.389704 4.673553 2.898078 12 H 2.156216 5.544757 4.305122 4.975606 4.670957 13 H 1.088442 5.896228 2.487489 4.304372 5.380033 14 H 4.431356 4.137620 5.927060 5.047923 3.034797 15 O 6.403958 3.135572 7.179771 5.298622 2.602475 16 O 4.674917 3.618901 5.977571 4.863855 2.734370 17 S 5.327374 2.412832 6.081401 4.334624 1.841585 18 H 4.762979 1.757544 5.146019 3.237718 1.112910 19 H 4.063984 5.010125 5.915085 5.556039 3.977778 11 12 13 14 15 11 C 0.000000 12 H 2.734007 0.000000 13 H 4.679386 2.483298 0.000000 14 H 1.107179 3.385185 5.302787 0.000000 15 O 3.353950 6.001046 7.454457 3.114703 0.000000 16 O 1.432808 3.858272 5.605456 2.085598 2.571535 17 S 2.689983 5.091814 6.373834 2.940228 1.465140 18 H 3.187909 5.041329 5.825510 2.924551 2.578007 19 H 1.108618 2.445899 4.752639 1.803807 4.208698 16 17 18 19 16 O 0.000000 17 S 1.679385 0.000000 18 H 3.284412 2.436227 0.000000 19 H 1.996838 3.568296 4.293290 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 2.997981 -0.931257 0.162265 2 6 0 1.725092 -1.489892 0.040292 3 6 0 0.605348 -0.665171 -0.163940 4 6 0 0.779302 0.731129 -0.223622 5 6 0 2.060190 1.284337 -0.097309 6 6 0 3.168503 0.455966 0.087351 7 1 0 -0.789351 -2.307232 0.017432 8 1 0 3.861821 -1.577024 0.314812 9 1 0 1.601601 -2.569807 0.096002 10 6 0 -0.737589 -1.266696 -0.353167 11 6 0 -0.426470 1.614565 -0.373101 12 1 0 2.192292 2.364921 -0.141059 13 1 0 4.163173 0.888390 0.178716 14 1 0 -0.853302 1.581623 -1.394166 15 8 0 -3.157811 -0.325825 -0.526842 16 8 0 -1.418596 1.212013 0.579042 17 16 0 -2.087174 -0.324921 0.473342 18 1 0 -0.970327 -1.340242 -1.438981 19 1 0 -0.234006 2.670716 -0.096450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251189 0.6885953 0.5673032 ********************************************************************** 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 -- -1.16066 -1.11126 -1.07096 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80696 -0.78790 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62090 -0.60933 -0.58627 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53563 -0.52808 -0.51842 -0.49441 Alpha occ. eigenvalues -- -0.47526 -0.46834 -0.45467 -0.44918 -0.40687 Alpha occ. eigenvalues -- -0.39928 -0.36567 -0.35817 -0.32694 Alpha virt. eigenvalues -- -0.00418 -0.00129 0.01075 0.03003 0.04468 Alpha virt. eigenvalues -- 0.08387 0.11188 0.12385 0.13383 0.15743 Alpha virt. eigenvalues -- 0.16467 0.16924 0.17402 0.17637 0.18299 Alpha virt. eigenvalues -- 0.19063 0.19570 0.19952 0.20468 0.20758 Alpha virt. eigenvalues -- 0.20969 0.21357 0.21551 0.21823 0.22186 Alpha virt. eigenvalues -- 0.22950 0.23352 0.26537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904392 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100526 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166729 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.811376 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854117 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846407 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611775 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851089 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.849134 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861590 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703565 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558791 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790846 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845433 Mulliken charges: 1 1 C -0.111168 2 C -0.207494 3 C 0.095608 4 C -0.100526 5 C -0.125041 6 C -0.166729 7 H 0.188624 8 H 0.145883 9 H 0.153593 10 C -0.611775 11 C -0.020721 12 H 0.148911 13 H 0.150866 14 H 0.138410 15 O -0.703565 16 O -0.558791 17 S 1.220193 18 H 0.209154 19 H 0.154567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034715 2 C -0.053900 3 C 0.095608 4 C -0.100526 5 C 0.023870 6 C -0.015864 10 C -0.213997 11 C 0.272256 15 O -0.703565 16 O -0.558791 17 S 1.220193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9736 Y= -0.9220 Z= 0.8339 Tot= 4.1635 N-N= 3.410966396657D+02 E-N=-6.104112089041D+02 KE=-3.436810113055D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.8407535555,-1.1294661124,-0.1786599103|C,-4.44 67753679,-1.1498901986,-0.1186206353|C,-3.7254570179,0.0482307206,0.02 2480376|C,-4.4233039556,1.2700915975,0.0819797554|C,-5.8227441672,1.28 23106236,0.0180526986|C,-6.5312438339,0.0857445263,-0.1040653051|H,-1. 8136590846,-0.9319939228,-0.2196637414|H,-6.393311771,-2.0624250878,-0 .2824481881|H,-3.9176549517,-2.099404891,-0.1736092167|C,-2.2473502623 ,0.0170454238,0.1463621384|C,-3.6479310205,2.5541569399,0.1636016787|H ,-6.3605908671,2.2288080549,0.061535512|H,-7.6187685576,0.0980180842,- 0.147012934|H,-3.1962587679,2.7149867861,1.1615855889|O,-0.3746025088, 1.823655351,0.189392169|O,-2.621125298,2.5414821791,-0.8356218976|S,-1 .4058884027,1.3852188509,-0.7544598921|H,-1.9558220903,0.0671589269,1. 2192403716|H,-4.2462919995,3.4465376479,-0.1096273079||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0789676|RMSD=5.149e-009|RMSF=5.228e-005|Dipo le=-1.3141809,-0.9466417,-0.2450072|PG=C01 [X(C8H8O2S1)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 9 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 10:48:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.8407535555,-1.1294661124,-0.1786599103 C,0,-4.4467753679,-1.1498901986,-0.1186206353 C,0,-3.7254570179,0.0482307206,0.022480376 C,0,-4.4233039556,1.2700915975,0.0819797554 C,0,-5.8227441672,1.2823106236,0.0180526986 C,0,-6.5312438339,0.0857445263,-0.1040653051 H,0,-1.8136590846,-0.9319939228,-0.2196637414 H,0,-6.393311771,-2.0624250878,-0.2824481881 H,0,-3.9176549517,-2.099404891,-0.1736092167 C,0,-2.2473502623,0.0170454238,0.1463621384 C,0,-3.6479310205,2.5541569399,0.1636016787 H,0,-6.3605908671,2.2288080549,0.061535512 H,0,-7.6187685576,0.0980180842,-0.147012934 H,0,-3.1962587679,2.7149867861,1.1615855889 O,0,-0.3746025088,1.823655351,0.189392169 O,0,-2.621125298,2.5414821791,-0.8356218976 S,0,-1.4058884027,1.3852188509,-0.7544598921 H,0,-1.9558220903,0.0671589269,1.2192403716 H,0,-4.2462919995,3.4465376479,-0.1096273079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3997 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4084 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.401 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3959 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1058 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8416 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1072 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4651 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2138 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8885 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.8976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2974 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.752 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9488 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3063 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1148 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5555 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0402 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2174 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7048 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2325 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9261 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8412 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9001 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0596 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4049 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.501 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.9091 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.2477 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7744 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 108.5671 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5632 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9316 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.333 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.7272 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9904 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 102.8288 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 119.4038 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 103.2277 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 101.801 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5388 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2532 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7732 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6572 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1371 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6075 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7452 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4821 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1651 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.963 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2857 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5179 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2334 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8208 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9665 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.4199 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.7927 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.3029 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 141.2401 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -96.9723 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.4706 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -40.5334 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 81.2542 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0306 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8347 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7845 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.0808 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.7651 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1686 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 161.9716 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4626 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -129.6036 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -15.8006 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7481 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6047 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1173 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5298 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 137.4373 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 23.8535 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -97.799 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 148.6172 calculate D2E/DX2 analytically ! ! D41 D(18,10,17,15) 14.9048 calculate D2E/DX2 analytically ! ! D42 D(18,10,17,16) -98.6789 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,17) -63.1897 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,17) 60.4473 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,17) 176.3094 calculate D2E/DX2 analytically ! ! D46 D(11,16,17,10) 26.6135 calculate D2E/DX2 analytically ! ! D47 D(11,16,17,15) -82.182 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.840754 -1.129466 -0.178660 2 6 0 -4.446775 -1.149890 -0.118621 3 6 0 -3.725457 0.048231 0.022480 4 6 0 -4.423304 1.270092 0.081980 5 6 0 -5.822744 1.282311 0.018053 6 6 0 -6.531244 0.085745 -0.104065 7 1 0 -1.813659 -0.931994 -0.219664 8 1 0 -6.393312 -2.062425 -0.282448 9 1 0 -3.917655 -2.099405 -0.173609 10 6 0 -2.247350 0.017045 0.146362 11 6 0 -3.647931 2.554157 0.163602 12 1 0 -6.360591 2.228808 0.061536 13 1 0 -7.618769 0.098018 -0.147013 14 1 0 -3.196259 2.714987 1.161586 15 8 0 -0.374603 1.823655 0.189392 16 8 0 -2.621125 2.541482 -0.835622 17 16 0 -1.405888 1.385219 -0.754460 18 1 0 -1.955822 0.067159 1.219240 19 1 0 -4.246292 3.446538 -0.109627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.429384 1.405597 0.000000 4 C 2.799102 2.428395 1.408359 0.000000 5 C 2.419853 2.797780 2.433431 1.400953 0.000000 6 C 1.399671 2.423224 2.808890 2.425016 1.395942 7 H 4.032142 2.644048 2.162047 3.427888 4.586111 8 H 1.089268 2.156053 3.415450 3.888368 3.406333 9 H 2.153860 1.088380 2.165117 3.416799 3.886142 10 C 3.785852 2.503882 1.483617 2.511781 3.794839 11 C 4.300546 3.799706 2.511094 1.502228 2.523607 12 H 3.406748 3.887255 3.420581 2.161628 1.089508 13 H 2.160800 3.408757 3.897317 3.411332 2.157661 14 H 4.854836 4.259107 2.947745 2.181493 3.202913 15 O 6.223761 5.051677 3.795816 4.087781 5.477651 16 O 4.926811 4.180110 2.858704 2.388781 3.544663 17 S 5.130615 4.009746 2.787754 3.133318 4.485084 18 H 4.298689 3.078300 2.136399 2.971342 4.227592 19 H 4.846327 4.600807 3.440525 2.192023 2.680556 6 7 8 9 10 6 C 0.000000 7 H 4.827500 0.000000 8 H 2.159972 4.717524 0.000000 9 H 3.407427 2.406609 2.478324 0.000000 10 C 4.291757 1.105775 4.658012 2.715080 0.000000 11 C 3.805023 3.957865 5.389704 4.673553 2.898078 12 H 2.156216 5.544757 4.305122 4.975606 4.670957 13 H 1.088442 5.896228 2.487489 4.304372 5.380033 14 H 4.431356 4.137620 5.927060 5.047923 3.034797 15 O 6.403958 3.135572 7.179771 5.298622 2.602475 16 O 4.674917 3.618901 5.977571 4.863855 2.734370 17 S 5.327374 2.412832 6.081401 4.334624 1.841585 18 H 4.762979 1.757544 5.146019 3.237718 1.112910 19 H 4.063984 5.010125 5.915085 5.556039 3.977778 11 12 13 14 15 11 C 0.000000 12 H 2.734007 0.000000 13 H 4.679386 2.483298 0.000000 14 H 1.107179 3.385185 5.302787 0.000000 15 O 3.353950 6.001046 7.454457 3.114703 0.000000 16 O 1.432808 3.858272 5.605456 2.085598 2.571535 17 S 2.689983 5.091814 6.373834 2.940228 1.465140 18 H 3.187909 5.041329 5.825510 2.924551 2.578007 19 H 1.108618 2.445899 4.752639 1.803807 4.208698 16 17 18 19 16 O 0.000000 17 S 1.679385 0.000000 18 H 3.284412 2.436227 0.000000 19 H 1.996838 3.568296 4.293290 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 2.997981 -0.931257 0.162265 2 6 0 1.725092 -1.489892 0.040292 3 6 0 0.605348 -0.665171 -0.163940 4 6 0 0.779302 0.731129 -0.223622 5 6 0 2.060190 1.284337 -0.097309 6 6 0 3.168503 0.455966 0.087351 7 1 0 -0.789351 -2.307232 0.017432 8 1 0 3.861821 -1.577024 0.314812 9 1 0 1.601601 -2.569807 0.096002 10 6 0 -0.737589 -1.266696 -0.353167 11 6 0 -0.426470 1.614565 -0.373101 12 1 0 2.192292 2.364921 -0.141059 13 1 0 4.163173 0.888390 0.178716 14 1 0 -0.853302 1.581623 -1.394166 15 8 0 -3.157811 -0.325825 -0.526842 16 8 0 -1.418596 1.212013 0.579042 17 16 0 -2.087174 -0.324921 0.473342 18 1 0 -0.970327 -1.340242 -1.438981 19 1 0 -0.234006 2.670716 -0.096450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251189 0.6885953 0.5673032 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 341.0966396657 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\tw2115\transition\day 3\excercise 3\optimise fragments\optimise fragments pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676038806E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.09D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.00D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16066 -1.11126 -1.07096 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80696 -0.78790 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62090 -0.60933 -0.58627 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53563 -0.52808 -0.51842 -0.49441 Alpha occ. eigenvalues -- -0.47526 -0.46834 -0.45467 -0.44918 -0.40687 Alpha occ. eigenvalues -- -0.39928 -0.36567 -0.35817 -0.32694 Alpha virt. eigenvalues -- -0.00418 -0.00129 0.01075 0.03003 0.04468 Alpha virt. eigenvalues -- 0.08387 0.11188 0.12385 0.13383 0.15743 Alpha virt. eigenvalues -- 0.16467 0.16924 0.17402 0.17637 0.18299 Alpha virt. eigenvalues -- 0.19063 0.19570 0.19952 0.20468 0.20758 Alpha virt. eigenvalues -- 0.20969 0.21357 0.21551 0.21823 0.22186 Alpha virt. eigenvalues -- 0.22950 0.23352 0.26537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904392 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100526 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166729 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.811376 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854117 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846407 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611775 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851089 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.849134 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861590 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703565 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558791 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790846 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845433 Mulliken charges: 1 1 C -0.111168 2 C -0.207493 3 C 0.095608 4 C -0.100526 5 C -0.125041 6 C -0.166729 7 H 0.188624 8 H 0.145883 9 H 0.153593 10 C -0.611775 11 C -0.020721 12 H 0.148911 13 H 0.150866 14 H 0.138410 15 O -0.703565 16 O -0.558791 17 S 1.220193 18 H 0.209154 19 H 0.154567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034715 2 C -0.053900 3 C 0.095608 4 C -0.100526 5 C 0.023870 6 C -0.015863 10 C -0.213997 11 C 0.272256 15 O -0.703565 16 O -0.558791 17 S 1.220193 APT charges: 1 1 C -0.104373 2 C -0.271547 3 C 0.210274 4 C -0.146125 5 C -0.105623 6 C -0.263729 7 H 0.214050 8 H 0.181987 9 H 0.180915 10 C -0.820648 11 C 0.101598 12 H 0.173434 13 H 0.194158 14 H 0.108370 15 O -0.817124 16 O -0.760329 17 S 1.587299 18 H 0.207787 19 H 0.129603 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077615 2 C -0.090632 3 C 0.210274 4 C -0.146125 5 C 0.067811 6 C -0.069571 10 C -0.398811 11 C 0.339571 15 O -0.817124 16 O -0.760329 17 S 1.587299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9736 Y= -0.9220 Z= 0.8339 Tot= 4.1635 N-N= 3.410966396657D+02 E-N=-6.104112089046D+02 KE=-3.436810112996D+01 Exact polarizability: 142.017 3.486 102.867 8.208 0.315 38.575 Approx polarizability: 106.390 5.828 95.512 10.289 0.294 30.852 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4236 -0.2571 -0.0299 1.5383 2.4207 3.7527 Low frequencies --- 46.4551 115.8556 147.1589 Diagonal vibrational polarizability: 36.4761704 35.1401889 53.7073797 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.4528 115.8555 147.1589 Red. masses -- 5.4196 4.9173 3.6145 Frc consts -- 0.0069 0.0389 0.0461 IR Inten -- 4.4902 3.4542 5.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.11 -0.06 0.04 0.21 0.00 -0.04 0.03 2 6 -0.03 -0.01 -0.05 -0.04 0.02 0.16 -0.04 0.02 0.16 3 6 0.00 0.02 -0.13 -0.02 0.00 -0.06 0.00 0.06 0.09 4 6 0.02 0.02 -0.06 -0.02 0.00 -0.14 0.04 0.05 0.08 5 6 0.01 0.00 0.10 -0.02 0.01 -0.20 0.09 -0.01 -0.10 6 6 -0.02 -0.02 0.19 -0.04 0.03 -0.03 0.07 -0.06 -0.17 7 1 -0.05 0.01 -0.49 -0.02 -0.05 -0.36 -0.03 0.03 -0.27 8 1 -0.06 -0.04 0.17 -0.08 0.07 0.42 -0.03 -0.07 0.05 9 1 -0.05 -0.01 -0.11 -0.05 0.03 0.31 -0.10 0.03 0.28 10 6 -0.01 0.09 -0.25 -0.01 0.01 -0.18 0.01 0.09 -0.09 11 6 0.02 0.01 -0.14 -0.06 -0.03 0.01 0.07 0.10 0.16 12 1 0.03 0.00 0.15 -0.02 0.00 -0.36 0.15 -0.02 -0.19 13 1 -0.02 -0.04 0.32 -0.04 0.04 -0.06 0.11 -0.11 -0.36 14 1 0.05 -0.05 -0.15 -0.23 -0.03 0.08 0.17 0.32 0.11 15 8 -0.14 -0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 0.02 16 8 0.01 0.05 -0.15 0.13 -0.12 0.19 -0.08 0.01 -0.04 17 16 0.09 -0.01 0.04 0.04 -0.08 -0.01 -0.02 -0.02 -0.05 18 1 -0.06 0.34 -0.25 0.00 0.20 -0.19 0.10 0.26 -0.12 19 1 0.01 0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 0.39 4 5 6 A A A Frequencies -- 236.6697 270.8454 296.5135 Red. masses -- 3.8882 4.8999 5.1601 Frc consts -- 0.1283 0.2118 0.2673 IR Inten -- 13.4057 3.2212 19.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.12 0.09 0.06 0.08 -0.01 0.02 0.05 2 6 0.07 0.00 0.13 0.12 0.03 -0.10 0.02 -0.04 -0.01 3 6 0.04 -0.05 0.14 0.05 -0.03 -0.05 -0.02 -0.09 -0.02 4 6 0.02 -0.04 0.14 0.08 -0.03 -0.06 -0.11 -0.08 0.03 5 6 -0.01 0.01 0.13 0.08 0.00 -0.10 -0.11 -0.05 -0.05 6 6 0.05 0.04 -0.11 0.09 0.06 0.09 -0.08 0.02 -0.03 7 1 -0.05 -0.04 -0.27 0.07 0.04 0.41 0.04 -0.14 0.10 8 1 0.13 0.05 -0.30 0.08 0.07 0.20 0.01 0.07 0.13 9 1 0.10 0.00 0.24 0.17 0.02 -0.20 0.07 -0.05 -0.03 10 6 0.02 0.02 -0.08 0.01 -0.06 0.10 0.03 -0.17 -0.01 11 6 -0.02 -0.13 -0.09 0.09 0.00 0.07 0.03 0.12 0.13 12 1 -0.07 0.03 0.23 0.05 0.00 -0.21 -0.15 -0.04 -0.10 13 1 0.05 0.06 -0.29 0.06 0.09 0.22 -0.10 0.07 -0.06 14 1 0.05 -0.37 -0.12 0.13 0.21 0.06 0.17 0.49 0.05 15 8 -0.11 0.21 0.07 -0.30 0.10 0.12 0.07 0.19 0.08 16 8 -0.04 -0.02 -0.07 0.04 -0.10 -0.04 -0.21 0.13 -0.16 17 16 -0.02 -0.05 -0.03 -0.12 -0.01 -0.08 0.15 -0.06 -0.01 18 1 0.14 0.24 -0.12 0.04 -0.37 0.13 0.03 -0.29 0.00 19 1 -0.11 -0.06 -0.31 0.12 -0.06 0.29 0.19 0.02 0.46 7 8 9 A A A Frequencies -- 341.1335 351.4055 431.1228 Red. masses -- 3.8830 4.5254 3.4589 Frc consts -- 0.2662 0.3292 0.3788 IR Inten -- 7.6260 13.1047 39.2629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.07 0.01 -0.07 0.08 -0.01 -0.06 0.07 2 6 -0.16 0.08 0.07 0.00 0.02 -0.15 0.00 -0.03 -0.08 3 6 -0.06 0.18 -0.01 0.04 0.11 0.04 0.04 0.05 0.07 4 6 0.03 0.17 -0.05 0.06 0.11 0.06 -0.05 0.07 0.14 5 6 0.07 0.05 0.10 0.14 0.00 -0.15 -0.01 -0.01 -0.05 6 6 0.00 -0.07 -0.01 0.07 -0.07 0.07 -0.04 -0.07 -0.03 7 1 0.23 0.00 0.37 0.11 0.05 -0.15 0.09 0.06 0.27 8 1 -0.15 -0.15 -0.19 -0.04 -0.11 0.19 -0.02 -0.05 0.18 9 1 -0.29 0.10 0.20 -0.05 0.01 -0.42 -0.03 -0.04 -0.30 10 6 0.03 -0.08 0.09 0.03 0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 -0.07 -0.08 -0.06 -0.02 -0.13 -0.03 -0.01 12 1 0.16 0.05 0.26 0.26 -0.03 -0.40 0.08 -0.03 -0.21 13 1 0.04 -0.17 -0.02 0.08 -0.12 0.16 -0.02 -0.07 -0.12 14 1 -0.01 0.12 -0.07 0.01 -0.23 -0.06 -0.18 -0.41 0.02 15 8 -0.02 0.07 0.05 0.08 0.11 -0.05 -0.08 -0.03 0.06 16 8 0.08 -0.11 -0.07 -0.19 0.00 -0.09 -0.03 0.10 0.15 17 16 0.05 -0.11 -0.03 -0.06 -0.11 0.11 0.09 0.03 -0.13 18 1 0.06 -0.42 0.12 0.03 0.30 0.03 0.23 -0.31 0.00 19 1 -0.13 0.10 0.01 -0.23 -0.01 -0.12 -0.20 0.08 -0.41 10 11 12 A A A Frequencies -- 445.6478 468.5926 558.2928 Red. masses -- 3.0411 3.5961 4.0373 Frc consts -- 0.3558 0.4652 0.7414 IR Inten -- 10.1056 0.2469 5.8420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 2 6 -0.04 -0.03 -0.02 -0.08 0.01 -0.14 -0.09 0.15 0.06 3 6 -0.06 -0.01 0.27 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 4 6 -0.02 -0.02 0.06 0.05 -0.03 0.22 0.08 -0.04 0.07 5 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 6 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 7 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.02 -0.07 -0.09 0.07 8 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 9 1 0.01 -0.04 -0.21 0.02 -0.02 -0.43 -0.04 0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 11 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 12 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 13 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 14 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 15 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 16 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 17 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 18 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.05 19 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 13 14 15 A A A Frequencies -- 578.4968 643.2603 692.1437 Red. masses -- 5.4917 7.7157 4.5197 Frc consts -- 1.0828 1.8810 1.2757 IR Inten -- 5.6418 72.2688 23.5923 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.08 -0.05 0.03 0.03 0.09 -0.08 -0.03 2 6 0.08 0.25 -0.06 0.00 -0.06 -0.05 0.06 -0.02 0.08 3 6 -0.14 0.02 0.13 0.00 -0.02 0.10 0.08 0.01 -0.21 4 6 -0.18 0.03 0.01 0.05 -0.04 -0.16 -0.06 0.06 0.28 5 6 -0.05 -0.28 0.05 0.00 0.03 0.05 -0.05 0.04 -0.06 6 6 0.17 -0.06 -0.01 0.00 0.03 -0.05 -0.14 -0.04 0.05 7 1 -0.11 -0.16 -0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 8 1 0.11 -0.15 0.10 -0.04 0.07 0.17 0.16 0.01 -0.18 9 1 0.11 0.22 -0.33 0.05 -0.07 -0.15 -0.03 0.00 0.30 10 6 -0.09 -0.11 -0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 11 6 -0.09 0.19 -0.11 0.13 0.11 -0.06 0.06 0.14 -0.04 12 1 -0.01 -0.27 0.01 -0.06 0.05 0.32 0.07 0.00 -0.50 13 1 0.09 0.15 -0.20 0.01 -0.01 -0.08 -0.16 0.02 0.03 14 1 -0.15 0.26 -0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 15 8 0.01 -0.01 -0.01 -0.07 -0.02 -0.05 -0.01 0.00 -0.03 16 8 0.09 -0.02 0.00 0.13 0.44 0.12 0.12 0.06 -0.03 17 16 -0.02 0.00 0.02 -0.09 -0.25 -0.01 -0.10 -0.03 0.07 18 1 -0.04 0.10 -0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 19 1 -0.09 0.17 -0.03 0.46 0.12 -0.31 -0.07 0.20 -0.21 16 17 18 A A A Frequencies -- 742.7196 798.4157 831.0270 Red. masses -- 4.8020 1.2226 5.2302 Frc consts -- 1.5607 0.4592 2.1281 IR Inten -- 26.7466 49.8977 8.1497 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 -0.02 0.01 0.06 -0.22 0.17 -0.06 2 6 0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 -0.27 -0.01 3 6 -0.01 -0.03 -0.14 0.01 0.00 -0.02 0.10 -0.08 -0.06 4 6 -0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 0.02 0.08 5 6 -0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 0.03 6 6 0.01 0.01 0.01 0.01 0.01 0.06 0.27 0.12 0.04 7 1 -0.20 0.39 0.39 0.01 0.11 0.18 0.07 -0.05 -0.12 8 1 0.02 0.01 0.08 0.06 -0.03 -0.54 -0.23 0.13 0.05 9 1 -0.01 0.06 0.35 0.06 -0.04 -0.40 0.12 -0.25 0.28 10 6 -0.20 0.37 0.16 -0.01 0.05 -0.03 0.11 0.00 0.06 11 6 0.02 0.00 0.01 -0.01 -0.01 -0.02 -0.14 0.19 -0.09 12 1 -0.14 -0.11 -0.15 0.03 -0.02 -0.34 -0.02 -0.14 -0.22 13 1 -0.07 0.15 0.11 0.08 -0.04 -0.55 0.31 -0.02 0.02 14 1 0.13 -0.08 -0.04 -0.05 0.10 0.01 -0.20 0.20 -0.05 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.06 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.03 0.01 17 16 0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 0.01 0.00 18 1 -0.25 0.05 0.16 -0.04 -0.15 0.00 0.09 0.19 0.03 19 1 0.02 0.02 -0.08 0.07 -0.05 0.08 -0.21 0.18 -0.04 19 20 21 A A A Frequencies -- 862.7328 881.3324 902.3640 Red. masses -- 1.7928 2.9576 1.4692 Frc consts -- 0.7862 1.3535 0.7049 IR Inten -- 82.9312 5.0050 11.6712 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 -0.09 0.02 -0.02 0.03 -0.02 -0.06 2 6 0.01 0.01 -0.03 -0.06 0.14 -0.06 0.03 -0.01 -0.09 3 6 0.00 -0.03 -0.08 0.01 0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 -0.02 5 6 0.02 0.07 0.03 -0.09 -0.16 0.04 0.02 0.05 0.10 6 6 -0.03 -0.02 0.05 -0.02 0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 -0.29 -0.49 0.42 -0.06 -0.17 -0.11 0.07 0.13 8 1 0.05 -0.03 -0.15 -0.18 -0.09 0.04 -0.01 0.03 0.41 9 1 -0.01 0.02 0.19 -0.23 0.17 0.21 -0.06 0.03 0.54 10 6 -0.05 -0.09 0.17 0.22 0.02 0.06 -0.04 0.01 -0.06 11 6 -0.01 0.01 0.02 0.08 -0.15 0.02 -0.03 -0.02 -0.04 12 1 0.11 0.04 -0.25 -0.18 -0.15 -0.27 0.11 0.01 -0.53 13 1 0.03 -0.07 -0.35 -0.03 0.07 -0.20 0.04 -0.05 -0.24 14 1 -0.03 -0.07 0.03 0.10 0.00 0.01 -0.09 0.18 0.00 15 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 0.01 0.02 0.02 -0.01 -0.01 0.01 0.01 17 16 0.03 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 18 1 -0.21 0.51 0.11 0.24 0.27 0.02 0.08 -0.19 -0.05 19 1 -0.08 0.05 -0.07 0.30 -0.19 0.10 0.09 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1397 971.5845 984.8716 Red. masses -- 1.5612 1.7182 1.7031 Frc consts -- 0.8287 0.9556 0.9733 IR Inten -- 8.7857 6.7399 0.7008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.01 0.01 -0.09 0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.10 -0.02 0.00 0.08 -0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 0.01 0.01 -0.04 0.01 0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 -0.04 -0.08 -0.05 -0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 -0.01 0.00 -0.01 0.01 0.15 7 1 -0.08 0.05 0.08 0.00 0.01 0.02 0.04 -0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 0.05 0.43 -0.07 0.03 0.55 9 1 -0.03 0.02 0.47 0.07 -0.03 -0.35 0.02 -0.02 -0.28 10 6 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 11 6 0.05 0.06 0.07 0.08 0.08 0.10 -0.03 -0.02 -0.03 12 1 -0.08 -0.01 0.37 0.01 -0.06 -0.40 -0.04 0.03 0.40 13 1 0.03 0.02 -0.46 -0.04 0.07 -0.03 0.08 -0.06 -0.57 14 1 0.13 -0.33 0.02 0.13 -0.46 0.06 -0.03 0.14 -0.02 15 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 16 8 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 0.01 0.01 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.11 -0.05 0.01 0.00 0.00 -0.07 0.03 0.02 19 1 -0.20 0.16 -0.24 -0.24 0.21 -0.34 0.07 -0.06 0.10 25 26 27 A A A Frequencies -- 1048.0832 1067.7131 1084.6132 Red. masses -- 1.8494 6.4421 2.4142 Frc consts -- 1.1969 4.3270 1.6733 IR Inten -- 80.0989 150.9560 77.7256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 -0.03 -0.11 0.01 -0.02 -0.03 0.00 2 6 0.07 -0.04 -0.01 0.11 -0.03 0.02 0.03 0.05 0.01 3 6 -0.05 0.08 0.06 -0.08 0.10 -0.02 -0.02 0.00 -0.06 4 6 -0.04 -0.06 -0.01 -0.07 -0.11 0.02 -0.02 -0.06 0.04 5 6 0.06 -0.02 0.00 0.12 0.01 0.01 0.04 0.01 -0.01 6 6 -0.02 0.07 -0.01 -0.03 0.11 -0.01 -0.03 0.03 -0.01 7 1 0.60 -0.03 -0.04 0.22 -0.03 -0.10 -0.52 0.04 0.06 8 1 0.13 0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 9 1 -0.09 -0.02 0.08 -0.21 0.00 -0.04 -0.12 0.05 -0.07 10 6 -0.01 0.02 -0.03 -0.04 0.01 0.03 0.03 -0.01 0.03 11 6 0.06 0.04 -0.02 0.03 0.06 -0.01 0.16 0.10 -0.14 12 1 -0.15 0.01 0.02 -0.24 0.06 0.00 -0.08 0.03 0.01 13 1 0.03 -0.05 0.00 0.11 -0.20 0.03 0.03 -0.11 0.02 14 1 -0.08 -0.09 0.04 -0.29 -0.03 0.12 -0.21 0.01 0.04 15 8 -0.09 0.00 -0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 16 8 -0.04 -0.03 0.02 -0.04 -0.04 0.01 -0.13 -0.08 0.09 17 16 0.05 0.01 0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 18 1 -0.65 -0.06 0.12 -0.11 0.11 0.03 0.59 0.06 -0.11 19 1 0.10 0.04 -0.15 0.36 0.05 -0.34 0.33 0.05 -0.24 28 29 30 A A A Frequencies -- 1103.9094 1131.3809 1150.5769 Red. masses -- 2.5038 1.3003 1.4228 Frc consts -- 1.7977 0.9807 1.1098 IR Inten -- 7.1210 20.5672 8.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 -0.01 2 6 0.08 -0.03 0.03 0.01 -0.01 0.00 0.06 0.04 0.01 3 6 -0.02 0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 4 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 0.01 6 6 0.02 0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 -0.01 7 1 -0.33 -0.01 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 8 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 10 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 -0.12 -0.04 0.12 0.03 0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.40 0.06 -0.07 -0.18 0.02 -0.03 0.46 -0.13 0.06 13 1 0.12 -0.14 0.02 -0.01 0.05 -0.01 0.08 -0.41 0.03 14 1 0.09 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 15 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 16 8 0.10 0.04 -0.09 -0.04 0.01 0.09 0.01 0.01 0.00 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.50 -0.01 -0.11 -0.04 0.03 0.01 0.12 -0.02 -0.03 19 1 -0.21 0.02 0.04 -0.48 -0.01 0.34 -0.07 -0.02 0.08 31 32 33 A A A Frequencies -- 1156.8849 1199.8844 1236.7554 Red. masses -- 1.4205 1.1321 1.2283 Frc consts -- 1.1201 0.9603 1.1069 IR Inten -- 9.0614 54.8189 26.1591 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 3 6 0.02 0.07 -0.01 0.02 0.00 0.02 -0.06 0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 7 1 -0.14 -0.05 -0.10 -0.34 0.19 0.56 0.26 0.07 0.26 8 1 0.28 0.37 0.01 0.04 0.08 0.00 -0.20 -0.27 -0.01 9 1 -0.40 -0.04 -0.05 -0.20 0.03 0.00 0.37 -0.05 0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 -0.04 -0.03 -0.02 -0.01 11 6 0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.01 12 1 0.32 -0.10 0.05 0.05 -0.01 0.01 0.30 -0.02 0.04 13 1 -0.23 0.59 -0.07 0.03 -0.08 0.01 -0.22 0.50 -0.06 14 1 -0.03 0.00 0.02 0.00 0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 18 1 0.02 -0.08 -0.01 -0.37 0.57 0.02 0.26 0.33 -0.09 19 1 0.15 -0.07 0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.02 34 35 36 A A A Frequencies -- 1245.9436 1265.1857 1268.6268 Red. masses -- 1.2919 1.2147 1.1306 Frc consts -- 1.1816 1.1456 1.0721 IR Inten -- 29.7037 18.0914 26.3624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 -0.02 0.03 -0.02 0.02 0.01 -0.02 0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.45 -0.04 -0.21 -0.28 -0.01 -0.09 -0.14 -0.01 -0.10 8 1 -0.34 -0.42 -0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 0.01 0.18 0.00 0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 0.01 0.04 0.02 0.01 11 6 -0.01 -0.01 0.02 0.05 0.01 -0.04 0.04 -0.06 0.03 12 1 0.29 -0.04 0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.01 0.00 -0.12 0.20 -0.02 -0.07 0.12 -0.02 14 1 0.27 -0.11 -0.10 -0.50 -0.27 0.21 -0.06 0.67 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.31 -0.26 0.09 -0.18 -0.11 0.06 -0.10 -0.13 0.04 19 1 0.27 -0.05 -0.05 -0.39 -0.03 0.47 -0.45 0.17 -0.48 37 38 39 A A A Frequencies -- 1272.9283 1294.1174 1354.0958 Red. masses -- 1.8475 1.5714 4.1456 Frc consts -- 1.7638 1.5506 4.4785 IR Inten -- 24.3149 39.6105 5.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 0.04 4 6 -0.05 0.16 -0.01 -0.09 0.03 0.00 0.20 -0.03 0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 7 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.16 -0.05 0.03 8 1 -0.01 -0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 9 1 0.65 -0.12 0.09 -0.34 0.01 -0.04 -0.44 0.15 -0.07 10 6 -0.09 -0.06 -0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 -0.02 -0.09 0.06 -0.02 12 1 -0.63 0.05 -0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 13 1 0.05 -0.08 0.01 0.17 -0.33 0.04 -0.23 0.09 -0.03 14 1 0.00 0.15 0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.05 0.14 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 19 1 0.03 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 40 41 42 A A A Frequencies -- 1490.1991 1532.3049 1638.8810 Red. masses -- 4.9372 5.0440 10.4055 Frc consts -- 6.4598 6.9778 16.4668 IR Inten -- 14.8512 38.7194 4.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 0.02 -0.01 0.19 -0.01 0.06 0.33 -0.01 2 6 -0.04 -0.18 0.01 0.21 -0.07 0.03 0.13 -0.19 0.03 3 6 -0.23 0.11 -0.04 -0.25 -0.20 -0.03 -0.13 0.47 -0.05 4 6 0.26 0.04 0.03 -0.16 0.23 -0.03 -0.04 -0.38 0.02 5 6 -0.03 -0.18 0.01 0.21 0.02 0.02 -0.15 0.21 -0.03 6 6 -0.19 0.17 -0.03 -0.06 -0.18 0.01 0.16 -0.45 0.05 7 1 -0.12 0.01 0.00 0.13 0.03 0.03 -0.23 0.01 -0.04 8 1 -0.23 -0.47 0.00 -0.20 -0.13 -0.02 -0.11 -0.02 -0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 -0.06 -0.02 -0.08 0.00 10 6 0.08 0.00 0.01 0.09 0.06 0.01 0.01 -0.03 0.01 11 6 -0.07 0.02 -0.01 0.04 -0.06 0.02 0.00 0.03 0.00 12 1 0.04 -0.16 0.01 -0.46 0.10 -0.06 0.10 0.09 0.00 13 1 0.13 -0.52 0.05 -0.16 0.16 -0.03 -0.06 0.12 -0.02 14 1 -0.02 0.09 0.00 0.08 -0.06 -0.03 -0.04 0.00 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.04 0.00 0.08 0.01 -0.02 -0.03 0.04 0.01 19 1 0.07 -0.01 -0.04 0.15 -0.05 0.03 -0.17 0.03 -0.02 43 44 45 A A A Frequencies -- 1649.9612 2653.1042 2655.2789 Red. masses -- 10.9514 1.0843 1.0855 Frc consts -- 17.5658 4.4967 4.5093 IR Inten -- 16.7818 61.2057 94.1710 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.04 0.50 -0.15 -0.02 -0.26 0.08 8 1 -0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 -0.03 -0.01 -0.01 0.01 -0.03 0.06 0.00 0.02 -0.03 11 6 0.03 0.00 0.01 -0.01 -0.02 -0.03 -0.03 -0.04 -0.06 12 1 -0.13 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.07 -0.02 0.14 -0.01 0.34 0.27 -0.01 0.67 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.02 0.03 -0.16 -0.08 -0.70 0.08 0.04 0.36 19 1 -0.12 0.02 0.01 0.04 0.25 0.05 0.08 0.50 0.09 46 47 48 A A A Frequencies -- 2720.1226 2734.4811 2747.4003 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5597 4.6272 4.7568 IR Inten -- 60.6044 89.5014 14.1128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.00 -0.06 0.02 0.04 0.75 -0.27 0.00 0.05 -0.02 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.45 -0.33 0.08 9 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 10 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 11 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 14 1 0.22 0.03 0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.03 0.12 0.03 0.57 0.01 0.00 0.03 19 1 -0.15 -0.77 -0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 49 50 51 A A A Frequencies -- 2752.0701 2757.7512 2766.7274 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7760 4.8022 4.8669 IR Inten -- 64.7195 213.4104 135.9355 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 8 1 -0.48 0.36 -0.08 -0.15 0.11 -0.03 0.41 -0.31 0.07 9 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.70 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 13 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 19 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.186692620.902483181.26415 X 0.99998 -0.00026 0.00618 Y 0.00031 0.99996 -0.00941 Z -0.00617 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11639 0.03305 0.02723 Rotational constants (GHZ): 2.42512 0.68860 0.56730 Zero-point vibrational energy 356049.1 (Joules/Mol) 85.09777 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.84 166.69 211.73 340.51 389.69 (Kelvin) 426.62 490.81 505.59 620.29 641.19 674.20 803.26 832.33 925.51 995.84 1068.61 1148.74 1195.66 1241.28 1268.04 1298.30 1365.60 1397.89 1417.01 1507.96 1536.20 1560.51 1588.28 1627.80 1655.42 1664.50 1726.36 1779.41 1792.63 1820.32 1825.27 1831.46 1861.94 1948.24 2144.06 2204.64 2357.98 2373.92 3817.22 3820.35 3913.64 3934.30 3952.89 3959.61 3967.78 3980.70 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100430 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021462 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.793 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.321 Vibration 1 0.595 1.979 4.963 Vibration 2 0.608 1.936 3.168 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.742 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.639240D-46 -46.194336 -106.366390 Total V=0 0.152297D+17 16.182692 37.262025 Vib (Bot) 0.837408D-60 -60.077063 -138.332549 Vib (Bot) 1 0.445165D+01 0.648521 1.493275 Vib (Bot) 2 0.176556D+01 0.246884 0.568471 Vib (Bot) 3 0.137901D+01 0.139568 0.321367 Vib (Bot) 4 0.829750D+00 -0.081053 -0.186631 Vib (Bot) 5 0.713241D+00 -0.146764 -0.337936 Vib (Bot) 6 0.642629D+00 -0.192039 -0.442187 Vib (Bot) 7 0.543928D+00 -0.264459 -0.608939 Vib (Bot) 8 0.524554D+00 -0.280210 -0.645207 Vib (Bot) 9 0.403797D+00 -0.393837 -0.906843 Vib (Bot) 10 0.386160D+00 -0.413232 -0.951502 Vib (Bot) 11 0.360386D+00 -0.443232 -1.020580 Vib (Bot) 12 0.278851D+00 -0.554627 -1.277076 Vib (Bot) 13 0.263807D+00 -0.578714 -1.332537 Vib (V=0) 0.199510D+03 2.299965 5.295865 Vib (V=0) 1 0.497964D+01 0.697198 1.605358 Vib (V=0) 2 0.233500D+01 0.368287 0.848011 Vib (V=0) 3 0.196686D+01 0.293773 0.676437 Vib (V=0) 4 0.146875D+01 0.166949 0.384415 Vib (V=0) 5 0.137104D+01 0.137051 0.315571 Vib (V=0) 6 0.131423D+01 0.118672 0.273252 Vib (V=0) 7 0.123882D+01 0.093009 0.214160 Vib (V=0) 8 0.122468D+01 0.088022 0.202677 Vib (V=0) 9 0.114269D+01 0.057929 0.133386 Vib (V=0) 10 0.113176D+01 0.053754 0.123773 Vib (V=0) 11 0.111634D+01 0.047797 0.110058 Vib (V=0) 12 0.107250D+01 0.030398 0.069994 Vib (V=0) 13 0.106533D+01 0.027483 0.063281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891687D+06 5.950213 13.700871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075849 0.000045222 0.000014592 2 6 0.000070844 0.000037621 -0.000013952 3 6 0.000030945 -0.000121797 -0.000034694 4 6 -0.000064835 0.000047129 0.000029140 5 6 0.000042489 0.000055823 -0.000004814 6 6 -0.000005307 -0.000095853 -0.000020550 7 1 0.000028142 -0.000042432 -0.000003840 8 1 0.000010272 -0.000000675 -0.000007324 9 1 -0.000010824 -0.000000164 0.000011724 10 6 -0.000042058 0.000122052 -0.000016744 11 6 0.000112585 -0.000021139 0.000053508 12 1 -0.000012177 -0.000007676 0.000001651 13 1 0.000001295 0.000008060 0.000014777 14 1 -0.000027750 -0.000001226 -0.000044446 15 8 -0.000107670 -0.000043315 -0.000108041 16 8 0.000025623 -0.000090421 0.000017616 17 16 0.000057685 0.000082308 0.000120791 18 1 0.000000321 -0.000020243 0.000008486 19 1 -0.000033731 0.000046724 -0.000017879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122052 RMS 0.000052279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158350 RMS 0.000024852 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00109 0.00604 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02698 0.02777 Eigenvalues --- 0.02997 0.03305 0.03747 0.04167 0.04467 Eigenvalues --- 0.06089 0.07068 0.08311 0.08368 0.08940 Eigenvalues --- 0.09100 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14164 0.14527 0.15188 0.15633 0.16197 Eigenvalues --- 0.16385 0.19366 0.21225 0.24582 0.25091 Eigenvalues --- 0.25228 0.25796 0.26356 0.26460 0.27384 Eigenvalues --- 0.27934 0.28122 0.33875 0.38441 0.40302 Eigenvalues --- 0.48132 0.49218 0.52691 0.53086 0.53623 Eigenvalues --- 0.68715 Angle between quadratic step and forces= 65.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056403 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 0.00005 0.00000 0.00028 0.00028 2.63724 R2 2.64499 -0.00005 0.00000 -0.00030 -0.00030 2.64469 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65619 -0.00004 0.00000 -0.00030 -0.00030 2.65590 R5 2.05674 -0.00001 0.00000 -0.00002 -0.00002 2.05672 R6 2.66141 0.00006 0.00000 0.00036 0.00036 2.66178 R7 2.80363 -0.00002 0.00000 -0.00004 -0.00004 2.80359 R8 2.64742 -0.00001 0.00000 -0.00023 -0.00023 2.64719 R9 2.83880 0.00002 0.00000 0.00008 0.00008 2.83888 R10 2.63795 0.00005 0.00000 0.00030 0.00030 2.63825 R11 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.08961 0.00005 0.00000 0.00023 0.00023 2.08984 R14 3.48009 -0.00003 0.00000 -0.00024 -0.00024 3.47985 R15 2.10309 0.00001 0.00000 0.00004 0.00004 2.10314 R16 2.09227 -0.00005 0.00000 -0.00026 -0.00026 2.09201 R17 2.70761 -0.00002 0.00000 -0.00006 -0.00006 2.70755 R18 2.09498 0.00006 0.00000 0.00027 0.00027 2.09525 R19 2.76871 -0.00016 0.00000 -0.00034 -0.00034 2.76838 R20 3.17358 -0.00008 0.00000 -0.00044 -0.00044 3.17314 A1 2.09813 0.00001 0.00000 0.00002 0.00002 2.09815 A2 2.09245 -0.00001 0.00000 -0.00021 -0.00021 2.09224 A3 2.09261 0.00001 0.00000 0.00019 0.00019 2.09280 A4 2.09959 0.00000 0.00000 0.00002 0.00002 2.09960 A5 2.09007 -0.00001 0.00000 -0.00020 -0.00020 2.08987 A6 2.09350 0.00001 0.00000 0.00018 0.00018 2.09368 A7 2.08229 0.00000 0.00000 -0.00003 -0.00003 2.08226 A8 2.09640 0.00002 0.00000 0.00020 0.00020 2.09660 A9 2.10409 -0.00002 0.00000 -0.00018 -0.00018 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08074 -0.00002 0.00000 -0.00016 -0.00016 2.08057 A12 2.10670 0.00002 0.00000 0.00015 0.00015 2.10684 A13 2.09845 -0.00001 0.00000 -0.00002 -0.00002 2.09843 A14 2.09311 0.00002 0.00000 0.00024 0.00024 2.09334 A15 2.09162 -0.00001 0.00000 -0.00022 -0.00022 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09508 0.00001 0.00000 0.00020 0.00020 2.09528 A18 2.09544 -0.00001 0.00000 -0.00020 -0.00020 2.09523 A19 1.96184 0.00000 0.00000 0.00001 0.00001 1.96184 A20 1.98097 0.00002 0.00000 0.00021 0.00021 1.98117 A21 1.91828 0.00000 0.00000 -0.00012 -0.00012 1.91816 A22 1.87182 -0.00001 0.00000 -0.00003 -0.00003 1.87180 A23 1.82866 -0.00001 0.00000 -0.00036 -0.00036 1.82830 A24 1.89485 0.00001 0.00000 0.00026 0.00026 1.89511 A25 1.96460 0.00001 0.00000 0.00016 0.00016 1.96476 A26 1.90121 -0.00001 0.00000 -0.00016 -0.00016 1.90105 A27 1.97803 -0.00001 0.00000 -0.00016 -0.00016 1.97787 A28 1.91510 0.00000 0.00000 0.00020 0.00020 1.91530 A29 1.90224 0.00000 0.00000 -0.00001 -0.00001 1.90223 A30 1.79470 0.00001 0.00000 -0.00004 -0.00004 1.79466 A31 2.08399 0.00002 0.00000 0.00015 0.00015 2.08413 A32 1.80166 0.00002 0.00000 0.00022 0.00022 1.80188 A33 1.77676 0.00000 0.00000 -0.00031 -0.00031 1.77646 A34 1.91181 -0.00001 0.00000 0.00023 0.00023 1.91205 D1 0.00442 0.00000 0.00000 -0.00006 -0.00006 0.00436 D2 3.13763 0.00000 0.00000 -0.00040 -0.00040 3.13724 D3 -3.13561 0.00000 0.00000 -0.00013 -0.00013 -3.13574 D4 -0.00239 -0.00001 0.00000 -0.00047 -0.00047 -0.00286 D5 0.01060 0.00000 0.00000 0.00027 0.00027 0.01087 D6 -3.13715 0.00000 0.00000 0.00050 0.00050 -3.13665 D7 -3.13255 0.00000 0.00000 0.00034 0.00034 -3.13221 D8 0.00288 0.00001 0.00000 0.00057 0.00057 0.00345 D9 -0.01681 0.00000 0.00000 -0.00019 -0.00019 -0.01700 D10 3.09422 0.00000 0.00000 -0.00065 -0.00065 3.09356 D11 3.13318 0.00001 0.00000 0.00015 0.00015 3.13333 D12 -0.03898 0.00000 0.00000 -0.00031 -0.00031 -0.03930 D13 0.01433 0.00000 0.00000 0.00023 0.00023 0.01456 D14 -3.08865 0.00000 0.00000 0.00060 0.00060 -3.08805 D15 -3.09656 0.00000 0.00000 0.00069 0.00069 -3.09587 D16 0.08365 0.00001 0.00000 0.00106 0.00106 0.08471 D17 0.33690 0.00000 0.00000 -0.00021 -0.00021 0.33669 D18 2.46510 -0.00001 0.00000 -0.00008 -0.00008 2.46503 D19 -1.69249 0.00001 0.00000 0.00031 0.00031 -1.69217 D20 -2.83565 -0.00001 0.00000 -0.00067 -0.00067 -2.83632 D21 -0.70744 -0.00001 0.00000 -0.00054 -0.00054 -0.70799 D22 1.41815 0.00001 0.00000 -0.00015 -0.00015 1.41800 D23 0.00053 0.00001 0.00000 -0.00002 -0.00002 0.00051 D24 -3.13871 0.00000 0.00000 -0.00015 -0.00015 -3.13886 D25 3.10293 0.00000 0.00000 -0.00040 -0.00040 3.10252 D26 -0.03632 -0.00001 0.00000 -0.00053 -0.00053 -0.03685 D27 -1.28744 -0.00001 0.00000 -0.00098 -0.00098 -1.28842 D28 0.84070 -0.00001 0.00000 -0.00073 -0.00073 0.83997 D29 2.82694 -0.00001 0.00000 -0.00097 -0.00097 2.82597 D30 1.89303 -0.00001 0.00000 -0.00060 -0.00060 1.89243 D31 -2.26201 0.00000 0.00000 -0.00036 -0.00036 -2.26237 D32 -0.27577 -0.00001 0.00000 -0.00060 -0.00060 -0.27637 D33 -0.01306 0.00000 0.00000 -0.00023 -0.00023 -0.01328 D34 3.13469 -0.00001 0.00000 -0.00046 -0.00046 3.13424 D35 3.12619 0.00000 0.00000 -0.00010 -0.00010 3.12609 D36 -0.00925 0.00000 0.00000 -0.00033 -0.00033 -0.00957 D37 2.39873 0.00001 0.00000 -0.00023 -0.00023 2.39850 D38 0.41632 0.00001 0.00000 -0.00045 -0.00045 0.41587 D39 -1.70691 0.00001 0.00000 -0.00010 -0.00010 -1.70702 D40 2.59386 0.00001 0.00000 -0.00032 -0.00032 2.59354 D41 0.26014 0.00000 0.00000 -0.00041 -0.00041 0.25973 D42 -1.72227 0.00000 0.00000 -0.00063 -0.00063 -1.72290 D43 -1.10287 -0.00002 0.00000 -0.00083 -0.00083 -1.10369 D44 1.05500 -0.00001 0.00000 -0.00060 -0.00060 1.05440 D45 3.07718 -0.00001 0.00000 -0.00054 -0.00054 3.07664 D46 0.46449 0.00002 0.00000 0.00118 0.00118 0.46567 D47 -1.43435 0.00000 0.00000 0.00099 0.00099 -1.43335 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002201 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.024702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-5.8407535555,-1.1294661124,-0.1786599103|C, -4.4467753679,-1.1498901986,-0.1186206353|C,-3.7254570179,0.0482307206 ,0.022480376|C,-4.4233039556,1.2700915975,0.0819797554|C,-5.8227441672 ,1.2823106236,0.0180526986|C,-6.5312438339,0.0857445263,-0.1040653051| H,-1.8136590846,-0.9319939228,-0.2196637414|H,-6.393311771,-2.06242508 78,-0.2824481881|H,-3.9176549517,-2.099404891,-0.1736092167|C,-2.24735 02623,0.0170454238,0.1463621384|C,-3.6479310205,2.5541569399,0.1636016 787|H,-6.3605908671,2.2288080549,0.061535512|H,-7.6187685576,0.0980180 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 10:49:10 2017.