Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12076. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.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 -6.15219 -0.22055 0.00026 C -5.43026 1.00457 0.00026 C -6.14813 2.22844 0.00063 C -7.56954 2.19907 0.00079 H -3.46118 0.07961 0.00002 C -4.00853 1.03412 0. C -5.42538 3.45316 0.00075 C -4.05252 3.45323 0.00048 C -3.3365 2.23134 0.00002 H -5.98983 4.39771 0.00101 H -3.49182 4.39956 0.0003 H -2.23688 2.25781 -0.00017 S -7.525 -0.22055 0.00026 O -8.24105 1.00109 0.0005 O -7.27663 -1.00603 -1.80193 H -5.83814 -0.77015 -0.86241 H -5.83814 -0.77015 0.86294 H -7.89501 2.74158 0.86372 H -7.89521 2.74211 -0.86173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,13) 1.3728 estimate D2E/DX2 ! ! R3 R(1,16) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4189 estimate D2E/DX2 ! ! R6 R(2,6) 1.422 estimate D2E/DX2 ! ! R7 R(3,4) 1.4217 estimate D2E/DX2 ! ! R8 R(3,7) 1.4221 estimate D2E/DX2 ! ! R9 R(4,14) 1.3733 estimate D2E/DX2 ! ! R10 R(4,18) 1.07 estimate D2E/DX2 ! ! R11 R(4,19) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.1003 estimate D2E/DX2 ! ! R13 R(6,9) 1.3729 estimate D2E/DX2 ! ! R14 R(7,8) 1.3729 estimate D2E/DX2 ! ! R15 R(7,10) 1.1003 estimate D2E/DX2 ! ! R16 R(8,9) 1.4162 estimate D2E/DX2 ! ! R17 R(8,11) 1.1 estimate D2E/DX2 ! ! R18 R(9,12) 1.0999 estimate D2E/DX2 ! ! R19 R(13,14) 1.416 estimate D2E/DX2 ! ! R20 R(13,15) 1.9816 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.5099 estimate D2E/DX2 ! ! A2 A(2,1,16) 107.0683 estimate D2E/DX2 ! ! A3 A(2,1,17) 107.0683 estimate D2E/DX2 ! ! A4 A(13,1,16) 107.0683 estimate D2E/DX2 ! ! A5 A(13,1,17) 107.0683 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.4603 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.7004 estimate D2E/DX2 ! ! A9 A(3,2,6) 119.2037 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A11 A(2,3,7) 119.0596 estimate D2E/DX2 ! ! A12 A(4,3,7) 121.73 estimate D2E/DX2 ! ! A13 A(3,4,14) 120.4559 estimate D2E/DX2 ! ! A14 A(3,4,18) 107.081 estimate D2E/DX2 ! ! A15 A(3,4,19) 107.081 estimate D2E/DX2 ! ! A16 A(14,4,18) 107.081 estimate D2E/DX2 ! ! A17 A(14,4,19) 107.081 estimate D2E/DX2 ! ! A18 A(18,4,19) 107.469 estimate D2E/DX2 ! ! A19 A(2,6,5) 118.6409 estimate D2E/DX2 ! ! A20 A(2,6,9) 120.4968 estimate D2E/DX2 ! ! A21 A(5,6,9) 120.8623 estimate D2E/DX2 ! ! A22 A(3,7,8) 120.5491 estimate D2E/DX2 ! ! A23 A(3,7,10) 118.5913 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.8596 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.3669 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.6492 estimate D2E/DX2 ! ! A27 A(9,8,11) 118.9839 estimate D2E/DX2 ! ! A28 A(6,9,8) 120.3239 estimate D2E/DX2 ! ! A29 A(6,9,12) 120.685 estimate D2E/DX2 ! ! A30 A(8,9,12) 118.991 estimate D2E/DX2 ! ! A31 A(1,13,14) 120.3763 estimate D2E/DX2 ! ! A32 A(1,13,15) 82.7997 estimate D2E/DX2 ! ! A33 A(14,13,15) 113.9233 estimate D2E/DX2 ! ! A34 A(4,14,13) 120.3516 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 0.0171 estimate D2E/DX2 ! ! D2 D(13,1,2,6) -179.9875 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 122.5177 estimate D2E/DX2 ! ! D4 D(16,1,2,6) -57.487 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -122.4835 estimate D2E/DX2 ! ! D6 D(17,1,2,6) 57.5119 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -0.011 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 113.55 estimate D2E/DX2 ! ! D9 D(16,1,13,14) -122.5115 estimate D2E/DX2 ! ! D10 D(16,1,13,15) -8.9506 estimate D2E/DX2 ! ! D11 D(17,1,13,14) 122.4896 estimate D2E/DX2 ! ! D12 D(17,1,13,15) -123.9495 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 179.9947 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 179.995 estimate D2E/DX2 ! ! D16 D(6,2,3,7) -0.0008 estimate D2E/DX2 ! ! D17 D(1,2,6,5) -0.0135 estimate D2E/DX2 ! ! D18 D(1,2,6,9) -179.9995 estimate D2E/DX2 ! ! D19 D(3,2,6,5) 179.9818 estimate D2E/DX2 ! ! D20 D(3,2,6,9) -0.0042 estimate D2E/DX2 ! ! D21 D(2,3,4,14) -0.004 estimate D2E/DX2 ! ! D22 D(2,3,4,18) 122.4854 estimate D2E/DX2 ! ! D23 D(2,3,4,19) -122.4935 estimate D2E/DX2 ! ! D24 D(7,3,4,14) 179.9916 estimate D2E/DX2 ! ! D25 D(7,3,4,18) -57.519 estimate D2E/DX2 ! ! D26 D(7,3,4,19) 57.5022 estimate D2E/DX2 ! ! D27 D(2,3,7,8) 0.0014 estimate D2E/DX2 ! ! D28 D(2,3,7,10) 179.9984 estimate D2E/DX2 ! ! D29 D(4,3,7,8) -179.9942 estimate D2E/DX2 ! ! D30 D(4,3,7,10) 0.0027 estimate D2E/DX2 ! ! D31 D(3,4,14,13) 0.0104 estimate D2E/DX2 ! ! D32 D(18,4,14,13) -122.479 estimate D2E/DX2 ! ! D33 D(19,4,14,13) 122.4998 estimate D2E/DX2 ! ! D34 D(2,6,9,8) 0.0084 estimate D2E/DX2 ! ! D35 D(2,6,9,12) 179.9987 estimate D2E/DX2 ! ! D36 D(5,6,9,8) -179.9773 estimate D2E/DX2 ! ! D37 D(5,6,9,12) 0.013 estimate D2E/DX2 ! ! D38 D(3,7,8,9) 0.0027 estimate D2E/DX2 ! ! D39 D(3,7,8,11) 179.9839 estimate D2E/DX2 ! ! D40 D(10,7,8,9) -179.9941 estimate D2E/DX2 ! ! D41 D(10,7,8,11) -0.013 estimate D2E/DX2 ! ! D42 D(7,8,9,6) -0.0078 estimate D2E/DX2 ! ! D43 D(7,8,9,12) -179.9982 estimate D2E/DX2 ! ! D44 D(11,8,9,6) -179.9892 estimate D2E/DX2 ! ! D45 D(11,8,9,12) 0.0203 estimate D2E/DX2 ! ! D46 D(1,13,14,4) -0.0029 estimate D2E/DX2 ! ! D47 D(15,13,14,4) -95.8048 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.152194 -0.220549 0.000263 2 6 0 -5.430256 1.004572 0.000263 3 6 0 -6.148126 2.228438 0.000633 4 6 0 -7.569542 2.199065 0.000787 5 1 0 -3.461183 0.079607 0.000020 6 6 0 -4.008529 1.034115 0.000000 7 6 0 -5.425376 3.453164 0.000748 8 6 0 -4.052515 3.453232 0.000475 9 6 0 -3.336503 2.231340 0.000016 10 1 0 -5.989832 4.397705 0.001008 11 1 0 -3.491823 4.399563 0.000297 12 1 0 -2.236875 2.257805 -0.000166 13 16 0 -7.524995 -0.220549 0.000263 14 8 0 -8.241047 1.001090 0.000497 15 8 0 -7.276628 -1.006034 -1.801928 16 1 0 -5.838137 -0.770146 -0.862413 17 1 0 -5.838137 -0.770146 0.862939 18 1 0 -7.895011 2.741583 0.863715 19 1 0 -7.895208 2.742111 -0.861734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 C 2.483844 1.422034 2.450364 3.746722 1.100306 7 C 3.744921 2.448597 1.422083 2.483991 3.903709 8 C 4.231468 2.809645 2.427284 3.733954 3.425058 9 C 3.733614 2.426677 2.811625 4.233162 2.155342 10 H 4.621107 3.438965 2.175035 2.707305 5.004002 11 H 5.331323 3.909410 3.430704 4.633571 4.320065 12 H 4.633785 3.430492 3.911361 5.332991 2.498695 13 S 1.372801 2.426696 2.809503 2.420024 4.074882 14 O 2.419857 2.810793 2.426253 1.373340 4.867877 15 O 2.264781 3.271012 3.870988 3.688935 4.356978 16 H 1.070000 2.014994 3.135674 3.543882 2.667542 17 H 1.070000 2.014994 3.135470 3.543626 2.667699 18 H 3.543611 3.136522 2.014903 1.070000 5.243177 19 H 3.543796 3.136570 2.014903 1.070000 5.243294 6 7 8 9 10 6 C 0.000000 7 C 2.803436 0.000000 8 C 2.419517 1.372861 0.000000 9 C 1.372941 2.419968 1.416225 0.000000 10 H 3.903755 1.100349 2.155279 3.425389 0.000000 11 H 3.404883 2.152742 1.099963 2.173779 2.498010 12 H 2.153178 3.405205 2.173843 1.099946 4.320169 13 S 3.733593 4.231379 5.055174 4.853373 4.866723 14 O 4.232647 3.733721 4.853535 5.056488 4.074919 15 O 4.253190 5.153758 5.790390 5.408528 5.840104 16 H 2.710457 4.330331 4.665827 4.001359 5.241679 17 H 2.710625 4.330138 4.665749 4.001466 5.241434 18 H 4.331996 2.711117 4.002050 4.667581 2.667716 19 H 4.331987 2.711004 4.001923 4.667472 2.667541 11 12 13 14 15 11 H 0.000000 12 H 2.482342 0.000000 13 S 6.132855 5.840073 0.000000 14 O 5.839927 6.134282 1.416027 0.000000 15 O 6.840559 6.268820 1.981556 2.864854 0.000000 16 H 5.742417 4.783414 1.972754 3.107390 1.734240 17 H 5.742407 4.783568 1.972754 3.107260 3.037502 18 H 4.783560 5.744113 3.107521 1.973373 4.640332 19 H 4.783309 5.744005 3.107644 1.973373 3.913464 16 17 18 19 16 H 0.000000 17 H 1.725353 0.000000 18 H 4.420689 4.069763 0.000000 19 H 4.070319 4.420633 1.725449 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906242 -0.997733 -0.413426 2 6 0 -0.433575 -0.571660 -0.200190 3 6 0 -0.691850 0.804727 0.027929 4 6 0 0.394222 1.722135 0.037755 5 1 0 -1.309176 -2.554303 -0.387964 6 6 0 -1.519979 -1.489163 -0.209882 7 6 0 -2.032032 1.229989 0.240972 8 6 0 -3.062558 0.323041 0.226498 9 6 0 -2.804164 -1.050676 -0.001157 10 1 0 -2.223531 2.299125 0.417164 11 1 0 -4.099746 0.650124 0.391352 12 1 0 -3.646795 -1.757647 -0.008022 13 16 0 1.936709 -0.090814 -0.398673 14 8 0 1.678534 1.282711 -0.170841 15 8 0 2.462344 -1.090494 1.229490 16 1 0 1.124418 -1.733154 0.332533 17 1 0 0.932476 -1.487459 -1.364415 18 1 0 0.189195 2.459911 -0.709606 19 1 0 0.380951 2.214723 0.987534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1605844 0.7862068 0.6311092 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 347.8705546409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.247367878442 A.U. after 23 cycles NFock= 22 Conv=0.37D-08 -V/T= 1.0071 ********************************************************************** 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 -- -1.32430 -1.17443 -1.12619 -1.05533 -0.98605 Alpha occ. eigenvalues -- -0.92465 -0.86782 -0.81807 -0.78324 -0.71418 Alpha occ. eigenvalues -- -0.69630 -0.67466 -0.66315 -0.61442 -0.60490 Alpha occ. eigenvalues -- -0.58694 -0.56719 -0.55204 -0.52246 -0.51462 Alpha occ. eigenvalues -- -0.48149 -0.47032 -0.45730 -0.41816 -0.38286 Alpha occ. eigenvalues -- -0.36745 -0.32978 -0.29614 -0.28904 Alpha virt. eigenvalues -- -0.02014 -0.01377 -0.00641 0.01972 0.04065 Alpha virt. eigenvalues -- 0.06754 0.08544 0.10042 0.11772 0.13505 Alpha virt. eigenvalues -- 0.14286 0.14549 0.15175 0.15332 0.16710 Alpha virt. eigenvalues -- 0.16848 0.18105 0.18595 0.19078 0.19908 Alpha virt. eigenvalues -- 0.20136 0.20234 0.20580 0.21839 0.23438 Alpha virt. eigenvalues -- 0.24265 0.25944 0.27272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854735 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.856157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134249 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096453 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.835371 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.195199 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 4.115192 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.157578 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.101631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842244 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846149 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.734214 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426498 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.940586 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.622253 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.728296 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838984 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 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.827436 Mulliken charges: 1 1 C -0.854735 2 C 0.143843 3 C -0.134249 4 C -0.096453 5 H 0.164629 6 C -0.195199 7 C -0.115192 8 C -0.157578 9 C -0.101631 10 H 0.153226 11 H 0.157756 12 H 0.153851 13 S 1.265786 14 O -0.426498 15 O -0.940586 16 H 0.377747 17 H 0.271704 18 H 0.161016 19 H 0.172564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.205284 2 C 0.143843 3 C -0.134249 4 C 0.237126 6 C -0.030570 7 C 0.038035 8 C 0.000178 9 C 0.052220 13 S 1.265786 14 O -0.426498 15 O -0.940586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4152 Y= 2.7723 Z= -5.9789 Tot= 9.1972 N-N= 3.478705546409D+02 E-N=-6.220947089778D+02 KE=-3.462473875526D+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 0.321076354 0.014192542 0.072741969 2 6 0.057929572 0.085889753 -0.001558800 3 6 0.085488771 -0.016885173 -0.000050783 4 6 -0.032364495 0.071933963 -0.006465949 5 1 -0.001839304 0.004349833 -0.000742876 6 6 -0.009559381 -0.014998591 0.000843615 7 6 -0.019574636 -0.002950375 0.000400627 8 6 0.017317066 -0.000312302 0.000213548 9 6 0.007404594 0.015421799 0.000192830 10 1 0.002957737 -0.003741068 -0.000245629 11 1 -0.002519365 -0.004071907 -0.000189231 12 1 -0.004534482 -0.000260516 -0.000218247 13 16 -0.338389219 -0.224219713 -0.137368722 14 8 -0.083316535 0.084963154 0.006826166 15 8 -0.034066364 0.046599254 0.102437790 16 1 0.036285109 -0.049228859 -0.073090195 17 1 0.033708341 -0.034929227 0.037627724 18 1 -0.018606193 0.013112973 0.024424179 19 1 -0.017397570 0.015134459 -0.025778016 ------------------------------------------------------------------- Cartesian Forces: Max 0.338389219 RMS 0.079628105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.418604662 RMS 0.052007962 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01805 0.01815 0.01830 0.02013 0.02019 Eigenvalues --- 0.02129 0.02159 0.02196 0.02288 0.02369 Eigenvalues --- 0.04835 0.05373 0.06330 0.08101 0.08312 Eigenvalues --- 0.09350 0.12393 0.12788 0.12970 0.13308 Eigenvalues --- 0.15793 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18402 0.22000 0.22496 0.23244 0.23944 Eigenvalues --- 0.24549 0.25000 0.33644 0.33648 0.33686 Eigenvalues --- 0.33688 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38188 0.39814 0.40420 0.41558 0.42250 Eigenvalues --- 0.42730 0.48509 0.49160 0.49830 1.07911 Eigenvalues --- 1.34776 RFO step: Lambda=-2.46003204D-01 EMin= 1.80487926D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.04756488 RMS(Int)= 0.00064671 Iteration 2 RMS(Cart)= 0.00077332 RMS(Int)= 0.00019017 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00019017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.09377 0.00000 0.08196 0.08192 2.76913 R2 2.59422 0.41860 0.00000 0.14709 0.14729 2.74151 R3 2.02201 0.09486 0.00000 0.08546 0.08546 2.10747 R4 2.02201 0.05817 0.00000 0.05240 0.05240 2.07441 R5 2.68127 0.02399 0.00000 0.00643 0.00613 2.68741 R6 2.68725 -0.00406 0.00000 -0.00378 -0.00380 2.68345 R7 2.68666 0.10489 0.00000 0.07269 0.07249 2.75915 R8 2.68735 -0.00411 0.00000 -0.00516 -0.00519 2.68216 R9 2.59524 0.07924 0.00000 0.05587 0.05592 2.65115 R10 2.02201 0.03201 0.00000 0.02883 0.02883 2.05084 R11 2.02201 0.03376 0.00000 0.03041 0.03041 2.05242 R12 2.07928 -0.00469 0.00000 -0.00448 -0.00448 2.07479 R13 2.59448 0.00808 0.00000 0.00757 0.00760 2.60208 R14 2.59433 0.01021 0.00000 0.00798 0.00800 2.60233 R15 2.07936 -0.00473 0.00000 -0.00452 -0.00452 2.07484 R16 2.67628 -0.01102 0.00000 -0.00692 -0.00687 2.66941 R17 2.07863 -0.00479 0.00000 -0.00457 -0.00457 2.07405 R18 2.07860 -0.00454 0.00000 -0.00434 -0.00434 2.07426 R19 2.67590 0.15703 0.00000 0.06914 0.06939 2.74529 R20 3.74460 -0.11591 0.00000 -0.15983 -0.15983 3.58477 A1 2.10330 -0.02587 0.00000 -0.00570 -0.00561 2.09769 A2 1.86869 0.00055 0.00000 -0.00960 -0.00965 1.85904 A3 1.86869 0.00290 0.00000 -0.00425 -0.00429 1.86441 A4 1.86869 0.01240 0.00000 0.00878 0.00869 1.87739 A5 1.86869 0.01997 0.00000 0.02197 0.02195 1.89064 A6 1.87554 -0.00958 0.00000 -0.01287 -0.01301 1.86253 A7 2.07862 0.01952 0.00000 0.01106 0.01075 2.08936 A8 2.12407 -0.02021 0.00000 -0.01107 -0.01080 2.11328 A9 2.08050 0.00068 0.00000 0.00001 0.00005 2.08054 A10 2.08061 0.05116 0.00000 0.02206 0.02158 2.10220 A11 2.07798 -0.01218 0.00000 -0.00355 -0.00344 2.07454 A12 2.12459 -0.03898 0.00000 -0.01850 -0.01814 2.10645 A13 2.10235 0.00973 0.00000 -0.02192 -0.02214 2.08021 A14 1.86892 0.00412 0.00000 0.01491 0.01474 1.88366 A15 1.86892 0.00616 0.00000 0.01909 0.01923 1.88814 A16 1.86892 -0.01025 0.00000 -0.00529 -0.00510 1.86382 A17 1.86892 -0.00826 0.00000 -0.00111 -0.00100 1.86791 A18 1.87569 -0.00265 0.00000 -0.00483 -0.00503 1.87065 A19 2.07068 -0.00166 0.00000 -0.00040 -0.00037 2.07031 A20 2.10307 0.00449 0.00000 0.00242 0.00236 2.10542 A21 2.10944 -0.00284 0.00000 -0.00202 -0.00199 2.10746 A22 2.10398 0.00932 0.00000 0.00433 0.00424 2.10822 A23 2.06981 -0.00402 0.00000 -0.00128 -0.00124 2.06857 A24 2.10940 -0.00531 0.00000 -0.00305 -0.00301 2.10639 A25 2.10080 -0.00016 0.00000 -0.00139 -0.00139 2.09941 A26 2.10573 -0.00001 0.00000 0.00056 0.00057 2.10629 A27 2.07666 0.00018 0.00000 0.00082 0.00083 2.07749 A28 2.10005 -0.00216 0.00000 -0.00182 -0.00182 2.09823 A29 2.10635 0.00092 0.00000 0.00069 0.00069 2.10704 A30 2.07679 0.00124 0.00000 0.00113 0.00112 2.07791 A31 2.10096 -0.08202 0.00000 -0.04576 -0.04524 2.05572 A32 1.44513 0.05543 0.00000 0.05940 0.05939 1.50451 A33 1.98834 -0.01666 0.00000 -0.01982 -0.01886 1.96947 A34 2.10053 0.02747 0.00000 0.04027 0.04057 2.14110 D1 0.00030 0.00218 0.00000 0.00341 0.00346 0.00375 D2 -3.14138 0.00324 0.00000 0.00592 0.00593 -3.13544 D3 2.13834 0.00061 0.00000 0.00270 0.00271 2.14105 D4 -1.00334 0.00167 0.00000 0.00521 0.00519 -0.99815 D5 -2.13774 -0.00876 0.00000 -0.01881 -0.01876 -2.15650 D6 1.00377 -0.00771 0.00000 -0.01630 -0.01628 0.98749 D7 -0.00019 -0.00601 0.00000 -0.01165 -0.01134 -0.01154 D8 1.98182 -0.00269 0.00000 -0.00542 -0.00582 1.97600 D9 -2.13823 0.00127 0.00000 -0.00207 -0.00167 -2.13990 D10 -0.15622 0.00459 0.00000 0.00416 0.00385 -0.15237 D11 2.13785 -0.00330 0.00000 -0.00206 -0.00173 2.13612 D12 -2.16333 0.00003 0.00000 0.00417 0.00379 -2.15954 D13 -0.00017 0.00022 0.00000 0.00108 0.00108 0.00092 D14 3.14150 0.00026 0.00000 0.00098 0.00094 -3.14075 D15 3.14150 -0.00081 0.00000 -0.00137 -0.00135 3.14016 D16 -0.00001 -0.00077 0.00000 -0.00146 -0.00149 -0.00150 D17 -0.00024 -0.00015 0.00000 -0.00059 -0.00055 -0.00078 D18 -3.14158 -0.00041 0.00000 -0.00123 -0.00117 3.14043 D19 3.14128 0.00091 0.00000 0.00192 0.00192 -3.13999 D20 -0.00007 0.00065 0.00000 0.00128 0.00129 0.00122 D21 -0.00007 0.00129 0.00000 0.00284 0.00271 0.00264 D22 2.13777 -0.00194 0.00000 -0.00732 -0.00758 2.13019 D23 -2.13791 -0.00004 0.00000 0.00352 0.00355 -2.13436 D24 3.14145 0.00125 0.00000 0.00293 0.00286 -3.13888 D25 -1.00390 -0.00198 0.00000 -0.00723 -0.00744 -1.01133 D26 1.00360 -0.00008 0.00000 0.00361 0.00370 1.00730 D27 0.00003 0.00041 0.00000 0.00073 0.00076 0.00079 D28 3.14156 0.00004 0.00000 0.00008 0.00010 -3.14152 D29 -3.14149 0.00044 0.00000 0.00063 0.00062 -3.14087 D30 0.00005 0.00007 0.00000 -0.00002 -0.00004 0.00001 D31 0.00018 -0.00512 0.00000 -0.01106 -0.01134 -0.01116 D32 -2.13766 -0.00882 0.00000 -0.01065 -0.01089 -2.14856 D33 2.13803 0.00317 0.00000 -0.00199 -0.00219 2.13583 D34 0.00015 -0.00015 0.00000 -0.00035 -0.00033 -0.00019 D35 3.14157 0.00007 0.00000 0.00020 0.00019 -3.14142 D36 -3.14120 -0.00041 0.00000 -0.00100 -0.00097 3.14102 D37 0.00023 -0.00018 0.00000 -0.00046 -0.00045 -0.00022 D38 0.00005 0.00010 0.00000 0.00021 0.00020 0.00024 D39 3.14131 -0.00030 0.00000 -0.00058 -0.00059 3.14072 D40 -3.14149 0.00048 0.00000 0.00088 0.00087 -3.14062 D41 -0.00023 0.00007 0.00000 0.00008 0.00008 -0.00014 D42 -0.00014 -0.00023 0.00000 -0.00041 -0.00042 -0.00056 D43 -3.14156 -0.00045 0.00000 -0.00095 -0.00094 3.14068 D44 -3.14140 0.00016 0.00000 0.00037 0.00036 -3.14105 D45 0.00035 -0.00006 0.00000 -0.00016 -0.00016 0.00019 D46 -0.00005 0.00755 0.00000 0.01560 0.01560 0.01555 D47 -1.67211 -0.01052 0.00000 -0.02381 -0.02431 -1.69642 Item Value Threshold Converged? Maximum Force 0.418605 0.000450 NO RMS Force 0.052008 0.000300 NO Maximum Displacement 0.286658 0.001800 NO RMS Displacement 0.047138 0.001200 NO Predicted change in Energy=-1.101381D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.128727 -0.262298 -0.005255 2 6 0 -5.404965 1.011832 0.000958 3 6 0 -6.130772 2.234778 -0.002892 4 6 0 -7.590811 2.228609 -0.011832 5 1 0 -3.434769 0.098722 0.009270 6 6 0 -3.985436 1.048575 0.007887 7 6 0 -5.411524 3.458370 0.002188 8 6 0 -4.034477 3.466636 0.009768 9 6 0 -3.314755 2.251150 0.012310 10 1 0 -5.977520 4.399193 -0.000749 11 1 0 -3.480123 4.413885 0.012860 12 1 0 -2.217531 2.281331 0.017505 13 16 0 -7.579317 -0.277222 -0.019997 14 8 0 -8.269791 1.000929 -0.013347 15 8 0 -7.428321 -1.023612 -1.757418 16 1 0 -5.777218 -0.822196 -0.903407 17 1 0 -5.786660 -0.826259 0.872214 18 1 0 -7.932497 2.774727 0.861546 19 1 0 -7.926704 2.778817 -0.885926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465359 0.000000 3 C 2.497078 1.422114 0.000000 4 C 2.888313 2.501725 1.460079 0.000000 5 H 2.718079 2.171524 3.439669 4.670070 0.000000 6 C 2.512420 1.420021 2.451461 3.793626 1.097933 7 C 3.789169 2.446547 1.419338 2.502359 3.898057 8 C 4.276805 2.811473 2.431479 3.765726 3.420891 9 C 3.773084 2.430024 2.816106 4.276184 2.155774 10 H 4.663945 3.435409 2.169835 2.704490 4.995972 11 H 5.374208 3.908852 3.431428 4.655513 4.315403 12 H 4.665620 3.430982 3.913571 5.373618 2.499104 13 S 1.450742 2.527826 2.899779 2.505871 4.161667 14 O 2.485953 2.864882 2.469391 1.402930 4.918529 15 O 2.310546 3.365842 3.921620 3.694647 4.508800 16 H 1.115223 2.078487 3.206403 3.659432 2.677338 17 H 1.097731 2.069628 3.202214 3.656326 2.670516 18 H 3.637094 3.199504 2.070026 1.085257 5.302541 19 H 3.640973 3.204367 2.073909 1.086092 5.306767 6 7 8 9 10 6 C 0.000000 7 C 2.800156 0.000000 8 C 2.418559 1.377093 0.000000 9 C 1.376960 2.419488 1.412591 0.000000 10 H 3.898091 1.097956 2.155270 3.421195 0.000000 11 H 3.403040 2.154863 1.097542 2.169048 2.497477 12 H 2.155289 3.404004 2.169400 1.097651 4.315459 13 S 3.830730 4.319082 5.155895 4.957842 4.943175 14 O 4.284672 3.769475 4.900830 5.110390 4.099130 15 O 4.389045 5.220330 5.899446 5.547741 5.881966 16 H 2.746037 4.390567 4.718593 4.043231 5.302624 17 H 2.739794 4.388134 4.716239 4.039826 5.301306 18 H 4.391768 2.749757 4.049546 4.724286 2.684097 19 H 4.396161 2.752575 4.052752 4.728143 2.684860 11 12 13 14 15 11 H 0.000000 12 H 2.478295 0.000000 13 S 6.229844 5.941073 0.000000 14 O 5.881316 6.186293 1.452745 0.000000 15 O 6.948995 6.420695 1.896978 2.801539 0.000000 16 H 5.790746 4.811583 2.079656 3.213862 1.869771 17 H 5.789449 4.808984 2.076320 3.207612 3.106278 18 H 4.819828 5.797989 3.196287 2.006381 4.641180 19 H 4.822172 5.801580 3.195291 2.009973 3.932729 16 17 18 19 16 H 0.000000 17 H 1.775650 0.000000 18 H 4.549522 4.191878 0.000000 19 H 4.193793 4.546144 1.747487 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892507 -1.063195 -0.393752 2 6 0 -0.478503 -0.589824 -0.185119 3 6 0 -0.722386 0.796517 0.017333 4 6 0 0.383374 1.749998 0.017440 5 1 0 -1.373833 -2.562563 -0.334120 6 6 0 -1.573283 -1.494187 -0.178394 7 6 0 -2.057156 1.235110 0.218693 8 6 0 -3.101551 0.337544 0.219837 9 6 0 -2.857761 -1.039408 0.019879 10 1 0 -2.239031 2.306647 0.374376 11 1 0 -4.132923 0.678593 0.376536 12 1 0 -3.705105 -1.737129 0.025530 13 16 0 1.997464 -0.123140 -0.389322 14 8 0 1.690029 1.282343 -0.187900 15 8 0 2.562485 -0.988675 1.201315 16 1 0 1.091082 -1.819786 0.401143 17 1 0 0.900748 -1.601019 -1.350669 18 1 0 0.189103 2.486875 -0.755253 19 1 0 0.378999 2.273943 0.968786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1687820 0.7560713 0.6094950 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7938120064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011805 -0.001885 0.000059 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131422677145 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 1.0038 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 0.241960620 0.019382405 0.047145774 2 6 0.023332158 0.050008283 -0.000827193 3 6 0.049117355 -0.021075452 0.000186836 4 6 -0.011399881 0.044268950 -0.006516229 5 1 -0.001257557 0.003572962 -0.000540868 6 6 -0.011702399 -0.014072522 0.000625438 7 6 -0.018282077 -0.004169991 0.000167046 8 6 0.013789013 -0.000571599 0.000230498 9 6 0.005361943 0.012597768 0.000165053 10 1 0.002522802 -0.002591381 -0.000189953 11 1 -0.002248352 -0.002991708 -0.000145677 12 1 -0.003540643 -0.000566583 -0.000184307 13 16 -0.228953727 -0.185417784 -0.141811424 14 8 -0.050590679 0.083372368 0.008225899 15 8 -0.026942718 0.048861758 0.109773422 16 1 0.020854537 -0.023035911 -0.033530976 17 1 0.021418797 -0.019538899 0.018055766 18 1 -0.012557873 0.005275852 0.015088578 19 1 -0.010881318 0.006691484 -0.015917684 ------------------------------------------------------------------- Cartesian Forces: Max 0.241960620 RMS 0.060122050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.288957391 RMS 0.036232963 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= -1.16D-01 DEPred=-1.10D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.1040D-01 Trust test= 1.05D+00 RLast= 3.03D-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)= 0.08296894 RMS(Int)= 0.01637316 Iteration 2 RMS(Cart)= 0.01598998 RMS(Int)= 0.00108631 Iteration 3 RMS(Cart)= 0.00006403 RMS(Int)= 0.00108491 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00108491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76913 0.03982 0.16383 0.00000 0.16356 2.93268 R2 2.74151 0.28896 0.29458 0.00000 0.29557 3.03707 R3 2.10747 0.04514 0.17092 0.00000 0.17092 2.27838 R4 2.07441 0.03115 0.10481 0.00000 0.10481 2.17922 R5 2.68741 0.00594 0.01227 0.00000 0.01071 2.69812 R6 2.68345 -0.00726 -0.00761 0.00000 -0.00773 2.67572 R7 2.75915 0.05275 0.14498 0.00000 0.14393 2.90308 R8 2.68216 -0.00624 -0.01038 0.00000 -0.01054 2.67162 R9 2.65115 0.03757 0.11183 0.00000 0.11210 2.76325 R10 2.05084 0.01875 0.05766 0.00000 0.05766 2.10850 R11 2.05242 0.01957 0.06082 0.00000 0.06082 2.11323 R12 2.07479 -0.00372 -0.00897 0.00000 -0.00897 2.06583 R13 2.60208 0.00643 0.01519 0.00000 0.01536 2.61744 R14 2.60233 0.00753 0.01600 0.00000 0.01612 2.61845 R15 2.07484 -0.00352 -0.00904 0.00000 -0.00904 2.06579 R16 2.66941 -0.00889 -0.01374 0.00000 -0.01344 2.65597 R17 2.07405 -0.00372 -0.00915 0.00000 -0.00915 2.06490 R18 2.07426 -0.00356 -0.00868 0.00000 -0.00868 2.06558 R19 2.74529 0.11789 0.13877 0.00000 0.13999 2.88528 R20 3.58477 -0.12191 -0.31966 0.00000 -0.31966 3.26511 A1 2.09769 -0.01742 -0.01121 0.00000 -0.01088 2.08681 A2 1.85904 -0.00078 -0.01931 0.00000 -0.01946 1.83959 A3 1.86441 0.00255 -0.00858 0.00000 -0.00881 1.85560 A4 1.87739 0.00915 0.01738 0.00000 0.01691 1.89430 A5 1.89064 0.01383 0.04389 0.00000 0.04378 1.93442 A6 1.86253 -0.00729 -0.02601 0.00000 -0.02680 1.83572 A7 2.08936 0.01634 0.02149 0.00000 0.01966 2.10902 A8 2.11328 -0.01822 -0.02159 0.00000 -0.02002 2.09325 A9 2.08054 0.00188 0.00009 0.00000 0.00034 2.08089 A10 2.10220 0.03616 0.04317 0.00000 0.04058 2.14278 A11 2.07454 -0.00629 -0.00688 0.00000 -0.00628 2.06826 A12 2.10645 -0.02987 -0.03629 0.00000 -0.03430 2.07214 A13 2.08021 0.00738 -0.04429 0.00000 -0.04554 2.03467 A14 1.88366 0.00275 0.02948 0.00000 0.02843 1.91209 A15 1.88814 0.00520 0.03845 0.00000 0.03919 1.92733 A16 1.86382 -0.00871 -0.01019 0.00000 -0.00896 1.85486 A17 1.86791 -0.00687 -0.00200 0.00000 -0.00137 1.86655 A18 1.87065 -0.00058 -0.01007 0.00000 -0.01128 1.85938 A19 2.07031 -0.00065 -0.00073 0.00000 -0.00054 2.06977 A20 2.10542 0.00275 0.00471 0.00000 0.00432 2.10974 A21 2.10746 -0.00210 -0.00398 0.00000 -0.00378 2.10368 A22 2.10822 0.00572 0.00849 0.00000 0.00801 2.11623 A23 2.06857 -0.00200 -0.00248 0.00000 -0.00224 2.06633 A24 2.10639 -0.00371 -0.00601 0.00000 -0.00577 2.10062 A25 2.09941 -0.00153 -0.00279 0.00000 -0.00280 2.09661 A26 2.10629 0.00032 0.00113 0.00000 0.00114 2.10743 A27 2.07749 0.00121 0.00165 0.00000 0.00166 2.07915 A28 2.09823 -0.00252 -0.00363 0.00000 -0.00360 2.09464 A29 2.10704 0.00077 0.00138 0.00000 0.00137 2.10841 A30 2.07791 0.00175 0.00225 0.00000 0.00223 2.08014 A31 2.05572 -0.06102 -0.09048 0.00000 -0.08710 1.96862 A32 1.50451 0.04536 0.11877 0.00000 0.11854 1.62305 A33 1.96947 -0.01185 -0.03772 0.00000 -0.03228 1.93720 A34 2.14110 0.01848 0.08115 0.00000 0.08256 2.22366 D1 0.00375 0.00145 0.00691 0.00000 0.00712 0.01088 D2 -3.13544 0.00241 0.01186 0.00000 0.01183 -3.12361 D3 2.14105 0.00068 0.00543 0.00000 0.00555 2.14660 D4 -0.99815 0.00164 0.01038 0.00000 0.01025 -0.98789 D5 -2.15650 -0.00683 -0.03751 0.00000 -0.03713 -2.19363 D6 0.98749 -0.00587 -0.03256 0.00000 -0.03242 0.95507 D7 -0.01154 -0.00480 -0.02269 0.00000 -0.02083 -0.03236 D8 1.97600 -0.00332 -0.01165 0.00000 -0.01389 1.96211 D9 -2.13990 0.00100 -0.00335 0.00000 -0.00102 -2.14093 D10 -0.15237 0.00248 0.00769 0.00000 0.00591 -0.14646 D11 2.13612 -0.00214 -0.00346 0.00000 -0.00149 2.13463 D12 -2.15954 -0.00067 0.00758 0.00000 0.00545 -2.15409 D13 0.00092 0.00064 0.00217 0.00000 0.00211 0.00303 D14 -3.14075 0.00043 0.00188 0.00000 0.00155 -3.13920 D15 3.14016 -0.00033 -0.00269 0.00000 -0.00259 3.13757 D16 -0.00150 -0.00054 -0.00298 0.00000 -0.00316 -0.00466 D17 -0.00078 -0.00024 -0.00109 0.00000 -0.00081 -0.00159 D18 3.14043 -0.00048 -0.00235 0.00000 -0.00198 3.13845 D19 -3.13999 0.00069 0.00384 0.00000 0.00380 -3.13619 D20 0.00122 0.00045 0.00258 0.00000 0.00263 0.00385 D21 0.00264 0.00123 0.00542 0.00000 0.00460 0.00724 D22 2.13019 -0.00286 -0.01517 0.00000 -0.01668 2.11351 D23 -2.13436 0.00058 0.00711 0.00000 0.00736 -2.12700 D24 -3.13888 0.00144 0.00572 0.00000 0.00516 -3.13372 D25 -1.01133 -0.00265 -0.01488 0.00000 -0.01612 -1.02745 D26 1.00730 0.00080 0.00740 0.00000 0.00793 1.01523 D27 0.00079 0.00030 0.00153 0.00000 0.00174 0.00253 D28 -3.14152 0.00007 0.00020 0.00000 0.00033 -3.14119 D29 -3.14087 0.00009 0.00124 0.00000 0.00120 -3.13967 D30 0.00001 -0.00014 -0.00009 0.00000 -0.00021 -0.00020 D31 -0.01116 -0.00571 -0.02268 0.00000 -0.02420 -0.03536 D32 -2.14856 -0.00725 -0.02179 0.00000 -0.02321 -2.17177 D33 2.13583 0.00078 -0.00438 0.00000 -0.00551 2.13032 D34 -0.00019 -0.00011 -0.00066 0.00000 -0.00057 -0.00076 D35 -3.14142 0.00008 0.00039 0.00000 0.00037 -3.14105 D36 3.14102 -0.00035 -0.00195 0.00000 -0.00177 3.13925 D37 -0.00022 -0.00017 -0.00089 0.00000 -0.00082 -0.00104 D38 0.00024 0.00005 0.00039 0.00000 0.00030 0.00054 D39 3.14072 -0.00022 -0.00119 0.00000 -0.00126 3.13945 D40 -3.14062 0.00028 0.00175 0.00000 0.00174 -3.13888 D41 -0.00014 0.00002 0.00016 0.00000 0.00017 0.00003 D42 -0.00056 -0.00015 -0.00084 0.00000 -0.00091 -0.00147 D43 3.14068 -0.00033 -0.00188 0.00000 -0.00184 3.13884 D44 -3.14105 0.00011 0.00071 0.00000 0.00063 -3.14042 D45 0.00019 -0.00007 -0.00032 0.00000 -0.00030 -0.00011 D46 0.01555 0.00705 0.03121 0.00000 0.03130 0.04685 D47 -1.69642 -0.01147 -0.04862 0.00000 -0.05133 -1.74774 Item Value Threshold Converged? Maximum Force 0.288957 0.000450 NO RMS Force 0.036233 0.000300 NO Maximum Displacement 0.538211 0.001800 NO RMS Displacement 0.091644 0.001200 NO Predicted change in Energy=-1.104735D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.083988 -0.344700 -0.016482 2 6 0 -5.357189 1.026370 0.002231 3 6 0 -6.097293 2.247298 -0.009648 4 6 0 -7.632731 2.288735 -0.037210 5 1 0 -3.385957 0.134758 0.026520 6 6 0 -3.942270 1.075801 0.022756 7 6 0 -5.384793 3.468295 0.005382 8 6 0 -3.999557 3.492010 0.028080 9 6 0 -3.273456 2.288644 0.035940 10 1 0 -5.953256 4.401995 -0.003360 11 1 0 -3.457159 4.440539 0.037564 12 1 0 -2.181120 2.325353 0.051272 13 16 0 -7.689759 -0.390408 -0.064852 14 8 0 -8.322032 0.999154 -0.041648 15 8 0 -7.713130 -1.054559 -1.659760 16 1 0 -5.654817 -0.921407 -0.984396 17 1 0 -5.683947 -0.935864 0.889248 18 1 0 -8.007541 2.840570 0.857186 19 1 0 -7.991923 2.853384 -0.933141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551909 0.000000 3 C 2.592041 1.427782 0.000000 4 C 3.055162 2.602540 1.536244 0.000000 5 H 2.740639 2.163635 3.437365 4.762223 0.000000 6 C 2.570277 1.415931 2.453075 3.885139 1.093189 7 C 3.876633 2.442084 1.413760 2.538976 3.886935 8 C 4.366599 2.814820 2.439514 3.827804 3.412865 9 C 3.851798 2.436476 2.824508 4.359889 2.156843 10 H 4.748513 3.427852 2.159515 2.699564 4.980083 11 H 5.459090 3.907418 3.432615 4.698005 4.306384 12 H 4.729287 3.431789 3.917425 5.452452 2.500191 13 S 1.607149 2.729953 3.081637 2.679893 4.336688 14 O 2.610635 2.965293 2.551147 1.462251 5.011653 15 O 2.420406 3.555691 4.029399 3.717088 4.794001 16 H 1.205668 2.203599 3.344639 3.887714 2.699104 17 H 1.153193 2.178057 3.333374 3.879964 2.677926 18 H 3.822210 3.323648 2.180004 1.115772 5.419452 19 H 3.835130 3.339869 2.193126 1.118275 5.433857 6 7 8 9 10 6 C 0.000000 7 C 2.793779 0.000000 8 C 2.416893 1.385625 0.000000 9 C 1.385090 2.418730 1.405480 0.000000 10 H 3.886941 1.093170 2.155459 3.413081 0.000000 11 H 3.399560 2.159182 1.092700 2.159722 2.496730 12 H 2.159593 3.401756 2.160634 1.093060 4.306325 13 S 4.025062 4.495264 5.357182 5.166355 5.097681 14 O 4.380907 3.837479 4.990289 5.211231 4.146311 15 O 4.646363 5.352575 6.108250 5.810604 5.967813 16 H 2.817093 4.507999 4.821124 4.125094 5.421264 17 H 2.798401 4.501925 4.815065 4.115344 5.418672 18 H 4.509668 2.828146 4.144361 4.836386 2.720050 19 H 4.524735 2.838321 4.155812 4.849947 2.723756 11 12 13 14 15 11 H 0.000000 12 H 2.470319 0.000000 13 S 6.423663 6.142797 0.000000 14 O 5.959564 6.283172 1.526823 0.000000 15 O 7.154739 6.704817 1.727823 2.684545 0.000000 16 H 5.884264 4.866275 2.295323 3.419264 2.170368 17 H 5.881297 4.858759 2.287162 3.401522 3.260232 18 H 4.892612 5.904416 3.374961 2.073070 4.646904 19 H 4.901572 5.917205 3.371560 2.083723 3.984685 16 17 18 19 16 H 0.000000 17 H 1.873926 0.000000 18 H 4.804082 4.434136 0.000000 19 H 4.440016 4.796483 1.790441 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866097 -1.187302 -0.351714 2 6 0 -0.565475 -0.620681 -0.156878 3 6 0 -0.782427 0.781742 0.000288 4 6 0 0.361408 1.807130 -0.016035 5 1 0 -1.496437 -2.571970 -0.241125 6 6 0 -1.675013 -1.499749 -0.124870 7 6 0 -2.106722 1.243860 0.177513 8 6 0 -3.177495 0.364793 0.202853 9 6 0 -2.960672 -1.015605 0.051648 10 1 0 -2.270795 2.317990 0.297287 11 1 0 -4.197577 0.730810 0.342343 12 1 0 -3.816262 -1.695399 0.076665 13 16 0 2.121514 -0.183930 -0.361778 14 8 0 1.710725 1.278999 -0.212504 15 8 0 2.746258 -0.806160 1.124121 16 1 0 1.019283 -1.983924 0.540230 17 1 0 0.836651 -1.817092 -1.317298 18 1 0 0.191205 2.543435 -0.836909 19 1 0 0.375643 2.391193 0.937488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1763099 0.7023684 0.5690763 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 339.1405931054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.020323 -0.002805 0.000459 Ang= 2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613606008358E-02 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 1.0002 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 0.141012350 0.022346109 0.010589564 2 6 -0.022300986 -0.001910427 -0.001433106 3 6 -0.003155927 -0.023282253 -0.000406703 4 6 0.015924402 0.002292107 -0.005350719 5 1 -0.000130245 0.001965488 -0.000227004 6 6 -0.014955495 -0.011884997 0.000268468 7 6 -0.015394519 -0.006015623 -0.000202352 8 6 0.006953077 -0.001048233 0.000156084 9 6 0.001533170 0.006949495 0.000113168 10 1 0.001654671 -0.000345912 -0.000095456 11 1 -0.001757942 -0.000844545 -0.000065154 12 1 -0.001566009 -0.001158736 -0.000108619 13 16 -0.082898030 -0.111139266 -0.125133040 14 8 -0.007747222 0.078323614 0.010027516 15 8 -0.007704968 0.044346626 0.104338934 16 1 -0.007341038 0.012134915 0.021184773 17 1 -0.001673240 0.005841510 -0.013775180 18 1 -0.001335502 -0.008385828 -0.001292065 19 1 0.000883451 -0.008184043 0.001410893 ------------------------------------------------------------------- Cartesian Forces: Max 0.141012350 RMS 0.036921354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113254493 RMS 0.018320018 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 --- 0.01805 0.01815 0.01827 0.02013 0.02020 Eigenvalues --- 0.02128 0.02159 0.02199 0.02289 0.02387 Eigenvalues --- 0.04772 0.05453 0.06456 0.07964 0.08445 Eigenvalues --- 0.09659 0.12300 0.12511 0.12944 0.13076 Eigenvalues --- 0.13114 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18235 0.22000 0.22505 0.23194 0.24007 Eigenvalues --- 0.24526 0.24943 0.33640 0.33646 0.33682 Eigenvalues --- 0.33687 0.37211 0.37230 0.37230 0.37509 Eigenvalues --- 0.39215 0.39826 0.40667 0.42034 0.42488 Eigenvalues --- 0.45804 0.48508 0.49805 0.53599 0.73173 Eigenvalues --- 1.16102 RFO step: Lambda=-1.04432167D-01 EMin= 1.80530815D-02 Quartic linear search produced a step of 0.69914. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.06077853 RMS(Int)= 0.04945231 Iteration 2 RMS(Cart)= 0.01803046 RMS(Int)= 0.02934620 Iteration 3 RMS(Cart)= 0.01839959 RMS(Int)= 0.00950502 Iteration 4 RMS(Cart)= 0.00870749 RMS(Int)= 0.00127267 Iteration 5 RMS(Cart)= 0.00001234 RMS(Int)= 0.00127263 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93268 -0.03760 0.11435 -0.10680 0.00732 2.94001 R2 3.03707 0.10545 0.20664 0.04121 0.24862 3.28569 R3 2.27838 -0.02542 0.11950 -0.08775 0.03174 2.31013 R4 2.17922 -0.01439 0.07328 -0.05405 0.01922 2.19844 R5 2.69812 -0.01927 0.00749 -0.05895 -0.05267 2.64544 R6 2.67572 -0.01272 -0.00540 -0.02921 -0.03471 2.64101 R7 2.90308 -0.02158 0.10063 -0.08220 0.01757 2.92065 R8 2.67162 -0.00931 -0.00737 -0.02162 -0.02913 2.64249 R9 2.76325 -0.02401 0.07837 -0.06527 0.01326 2.77652 R10 2.10850 -0.00473 0.04032 -0.02220 0.01811 2.12662 R11 2.11323 -0.00555 0.04252 -0.02480 0.01772 2.13095 R12 2.06583 -0.00176 -0.00627 -0.00310 -0.00937 2.05645 R13 2.61744 0.00283 0.01074 0.00481 0.01569 2.63313 R14 2.61845 0.00256 0.01127 0.00353 0.01489 2.63335 R15 2.06579 -0.00116 -0.00632 -0.00145 -0.00778 2.05801 R16 2.65597 -0.00482 -0.00940 -0.00431 -0.01347 2.64251 R17 2.06490 -0.00161 -0.00640 -0.00267 -0.00906 2.05584 R18 2.06558 -0.00161 -0.00607 -0.00275 -0.00882 2.05677 R19 2.88528 0.05558 0.09787 0.03516 0.13395 3.01923 R20 3.26511 -0.11325 -0.22349 -0.45003 -0.67352 2.59160 A1 2.08681 -0.00630 -0.00761 -0.00145 -0.00914 2.07767 A2 1.83959 -0.00061 -0.01360 -0.00801 -0.02152 1.81807 A3 1.85560 0.00242 -0.00616 0.00508 -0.00149 1.85411 A4 1.89430 0.00274 0.01182 0.00042 0.01170 1.90600 A5 1.93442 0.00432 0.03061 0.00966 0.04033 1.97475 A6 1.83572 -0.00258 -0.01874 -0.00755 -0.02695 1.80877 A7 2.10902 0.01079 0.01375 0.01899 0.03109 2.14011 A8 2.09325 -0.01512 -0.01400 -0.03053 -0.04317 2.05008 A9 2.08089 0.00432 0.00024 0.01152 0.01203 2.09291 A10 2.14278 0.01609 0.02837 0.01385 0.03995 2.18273 A11 2.06826 0.00164 -0.00439 0.01248 0.00863 2.07689 A12 2.07214 -0.01773 -0.02398 -0.02632 -0.04859 2.02355 A13 2.03467 0.00833 -0.03184 0.00475 -0.02845 2.00622 A14 1.91209 -0.00001 0.01988 0.00783 0.02585 1.93793 A15 1.92733 0.00128 0.02740 0.01043 0.03841 1.96574 A16 1.85486 -0.00768 -0.00627 -0.02864 -0.03351 1.82134 A17 1.86655 -0.00610 -0.00096 -0.01783 -0.01833 1.84822 A18 1.85938 0.00361 -0.00789 0.02410 0.01431 1.87368 A19 2.06977 0.00100 -0.00038 0.00651 0.00630 2.07607 A20 2.10974 -0.00017 0.00302 -0.00535 -0.00267 2.10707 A21 2.10368 -0.00083 -0.00264 -0.00116 -0.00364 2.10004 A22 2.11623 0.00031 0.00560 -0.00666 -0.00149 2.11474 A23 2.06633 0.00112 -0.00156 0.00884 0.00749 2.07383 A24 2.10062 -0.00143 -0.00404 -0.00218 -0.00600 2.09462 A25 2.09661 -0.00324 -0.00196 -0.00738 -0.00938 2.08723 A26 2.10743 0.00048 0.00079 -0.00152 -0.00071 2.10672 A27 2.07915 0.00276 0.00116 0.00890 0.01008 2.08923 A28 2.09464 -0.00287 -0.00252 -0.00462 -0.00713 2.08751 A29 2.10841 0.00029 0.00096 -0.00286 -0.00191 2.10650 A30 2.08014 0.00257 0.00156 0.00748 0.00904 2.08918 A31 1.96862 -0.03006 -0.06090 -0.03845 -0.09566 1.87297 A32 1.62305 0.02284 0.08287 0.05833 0.14097 1.76402 A33 1.93720 -0.00328 -0.02257 -0.00960 -0.02529 1.91190 A34 2.22366 0.00098 0.05772 0.00127 0.05946 2.28313 D1 0.01088 0.00078 0.00498 0.00270 0.00815 0.01902 D2 -3.12361 0.00128 0.00827 0.00641 0.01470 -3.10891 D3 2.14660 -0.00038 0.00388 -0.00450 -0.00024 2.14636 D4 -0.98789 0.00012 0.00717 -0.00079 0.00631 -0.98158 D5 -2.19363 -0.00253 -0.02596 -0.01426 -0.03957 -2.23320 D6 0.95507 -0.00203 -0.02267 -0.01055 -0.03302 0.92205 D7 -0.03236 -0.00276 -0.01456 -0.01765 -0.02951 -0.06187 D8 1.96211 -0.00277 -0.00971 -0.00955 -0.02190 1.94021 D9 -2.14093 0.00030 -0.00072 -0.00605 -0.00370 -2.14463 D10 -0.14646 0.00030 0.00413 0.00204 0.00391 -0.14255 D11 2.13463 -0.00055 -0.00104 -0.00250 -0.00074 2.13389 D12 -2.15409 -0.00055 0.00381 0.00559 0.00688 -2.14721 D13 0.00303 0.00076 0.00148 0.00519 0.00667 0.00970 D14 -3.13920 0.00042 0.00108 0.00348 0.00411 -3.13508 D15 3.13757 0.00019 -0.00181 0.00133 -0.00025 3.13731 D16 -0.00466 -0.00015 -0.00221 -0.00038 -0.00281 -0.00747 D17 -0.00159 -0.00017 -0.00056 -0.00160 -0.00169 -0.00328 D18 3.13845 -0.00034 -0.00138 -0.00308 -0.00389 3.13456 D19 -3.13619 0.00029 0.00266 0.00201 0.00459 -3.13160 D20 0.00385 0.00012 0.00184 0.00053 0.00239 0.00623 D21 0.00724 0.00081 0.00321 0.00483 0.00688 0.01411 D22 2.11351 -0.00346 -0.01166 -0.02353 -0.03718 2.07633 D23 -2.12700 0.00169 0.00515 0.01668 0.02210 -2.10490 D24 -3.13372 0.00114 0.00361 0.00653 0.00935 -3.12437 D25 -1.02745 -0.00312 -0.01127 -0.02183 -0.03470 -1.06216 D26 1.01523 0.00202 0.00554 0.01838 0.02457 1.03980 D27 0.00253 0.00009 0.00122 0.00002 0.00151 0.00404 D28 -3.14119 0.00005 0.00023 -0.00009 0.00029 -3.14090 D29 -3.13967 -0.00022 0.00084 -0.00160 -0.00079 -3.14046 D30 -0.00020 -0.00027 -0.00015 -0.00172 -0.00201 -0.00221 D31 -0.03536 -0.00439 -0.01692 -0.02511 -0.04397 -0.07933 D32 -2.17177 -0.00393 -0.01623 -0.01615 -0.03425 -2.20602 D33 2.13032 -0.00176 -0.00385 -0.02240 -0.02785 2.10247 D34 -0.00076 -0.00003 -0.00040 -0.00038 -0.00063 -0.00139 D35 -3.14105 0.00007 0.00026 0.00065 0.00090 -3.14015 D36 3.13925 -0.00020 -0.00124 -0.00188 -0.00285 3.13640 D37 -0.00104 -0.00010 -0.00058 -0.00086 -0.00132 -0.00236 D38 0.00054 -0.00001 0.00021 0.00012 0.00021 0.00075 D39 3.13945 -0.00006 -0.00088 -0.00028 -0.00125 3.13821 D40 -3.13888 0.00003 0.00121 0.00023 0.00142 -3.13746 D41 0.00003 -0.00002 0.00012 -0.00017 -0.00003 0.00000 D42 -0.00147 -0.00001 -0.00064 0.00009 -0.00063 -0.00210 D43 3.13884 -0.00012 -0.00129 -0.00093 -0.00215 3.13669 D44 -3.14042 0.00004 0.00044 0.00049 0.00083 -3.13960 D45 -0.00011 -0.00006 -0.00021 -0.00052 -0.00070 -0.00081 D46 0.04685 0.00471 0.02188 0.03021 0.05195 0.09880 D47 -1.74774 -0.00607 -0.03588 -0.01542 -0.05430 -1.80204 Item Value Threshold Converged? Maximum Force 0.113254 0.000450 NO RMS Force 0.018320 0.000300 NO Maximum Displacement 0.467413 0.001800 NO RMS Displacement 0.079653 0.001200 NO Predicted change in Energy=-7.216593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.018973 -0.367138 -0.046624 2 6 0 -5.344531 1.034306 -0.007273 3 6 0 -6.078898 2.225983 -0.026052 4 6 0 -7.620941 2.317924 -0.074547 5 1 0 -3.392703 0.140874 0.036563 6 6 0 -3.948159 1.076657 0.031926 7 6 0 -5.394091 3.444792 0.004129 8 6 0 -4.001956 3.488911 0.047429 9 6 0 -3.273371 2.295431 0.060153 10 1 0 -5.968252 4.370093 -0.009925 11 1 0 -3.476698 4.441400 0.067540 12 1 0 -2.185850 2.327801 0.089326 13 16 0 -7.751968 -0.467361 -0.145672 14 8 0 -8.318909 1.025048 -0.082703 15 8 0 -7.914882 -0.966954 -1.412416 16 1 0 -5.528189 -0.907963 -1.026963 17 1 0 -5.576648 -0.966120 0.847237 18 1 0 -8.022874 2.846260 0.834156 19 1 0 -7.994023 2.876023 -0.980601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555784 0.000000 3 C 2.593895 1.399908 0.000000 4 C 3.126762 2.614239 1.545542 0.000000 5 H 2.676246 2.147039 3.401065 4.757088 0.000000 6 C 2.525666 1.397565 2.421645 3.878326 1.088228 7 C 3.863142 2.411023 1.398345 2.496975 3.862963 8 C 4.352737 2.798319 2.431887 3.805672 3.403037 9 C 3.826096 2.425838 2.807711 4.349714 2.157988 10 H 4.737645 3.393599 2.147024 2.635707 4.951960 11 H 5.440426 3.886217 3.418812 4.658764 4.301457 12 H 4.687645 3.414635 3.896089 5.437570 2.498385 13 S 1.738714 2.840758 3.172943 2.789272 4.405264 14 O 2.688716 2.975349 2.542263 1.469270 5.006346 15 O 2.412392 3.547699 3.935440 3.559033 4.876159 16 H 1.222467 2.201341 3.335673 3.961446 2.606041 17 H 1.163365 2.187640 3.347298 3.976652 2.579195 18 H 3.888100 3.341363 2.214440 1.125358 5.421601 19 H 3.910400 3.370326 2.236386 1.127652 5.448652 6 7 8 9 10 6 C 0.000000 7 C 2.774808 0.000000 8 C 2.412904 1.393507 0.000000 9 C 1.393394 2.412804 1.398354 0.000000 10 H 3.863839 1.089055 2.155479 3.401693 0.000000 11 H 3.397799 2.161861 1.087904 2.155592 2.493778 12 H 2.162034 3.398197 2.155963 1.088394 4.299695 13 S 4.109075 4.570226 5.454536 5.266233 5.157618 14 O 4.372558 3.797007 4.972287 5.204973 4.089035 15 O 4.690135 5.274893 6.107116 5.861334 5.851531 16 H 2.748901 4.475222 4.776631 4.065435 5.393134 17 H 2.736721 4.494475 4.792353 4.069681 5.418787 18 H 4.514242 2.820937 4.147255 4.843581 2.693698 19 H 4.542241 2.837753 4.167623 4.868759 2.697815 11 12 13 14 15 11 H 0.000000 12 H 2.476704 0.000000 13 S 6.513011 6.232963 0.000000 14 O 5.927988 6.272255 1.597709 0.000000 15 O 7.151086 6.777348 1.371414 2.428877 0.000000 16 H 5.832858 4.784088 2.432282 3.523674 2.418338 17 H 5.853117 4.787678 2.442671 3.514191 3.251672 18 H 4.878513 5.907151 3.466055 2.060359 4.427115 19 H 4.894408 5.931288 3.454549 2.082757 3.867970 16 17 18 19 16 H 0.000000 17 H 1.875728 0.000000 18 H 4.876619 4.529728 0.000000 19 H 4.516750 4.893542 1.815231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798178 -1.281415 -0.268561 2 6 0 -0.607068 -0.630402 -0.120469 3 6 0 -0.790392 0.753506 -0.015905 4 6 0 0.342997 1.803898 -0.044293 5 1 0 -1.550542 -2.558811 -0.149955 6 6 0 -1.711938 -1.485114 -0.076692 7 6 0 -2.087624 1.256925 0.122401 8 6 0 -3.190802 0.406463 0.162058 9 6 0 -3.001225 -0.975434 0.062989 10 1 0 -2.226991 2.334026 0.202848 11 1 0 -4.196567 0.806030 0.273038 12 1 0 -3.861181 -1.641636 0.098364 13 16 0 2.204992 -0.259696 -0.277940 14 8 0 1.694530 1.252884 -0.213096 15 8 0 2.785342 -0.599678 0.917209 16 1 0 0.869983 -2.055987 0.674469 17 1 0 0.735883 -1.982295 -1.195007 18 1 0 0.218673 2.508936 -0.912565 19 1 0 0.379130 2.428653 0.893777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2954854 0.6948312 0.5593549 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 340.1845179738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.019879 -0.000332 0.002708 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.416473316753E-01 A.U. after 19 cycles NFock= 18 Conv=0.22D-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 0.089345771 0.014241021 -0.002590199 2 6 -0.030651124 -0.035001603 -0.001874232 3 6 -0.030587109 -0.003324087 -0.001553637 4 6 0.010070199 -0.017424747 -0.002512790 5 1 0.002009431 0.000206654 0.000114647 6 6 0.004775968 -0.003430977 0.000510481 7 6 -0.001223772 0.005950979 -0.000094720 8 6 0.001258141 0.000794162 -0.000010892 9 6 0.001028079 0.000674621 0.000031598 10 1 0.000932465 0.001944233 0.000005055 11 1 -0.000813436 0.000718626 0.000032142 12 1 0.000264809 -0.001032554 0.000017540 13 16 -0.003899069 0.008850524 0.080221958 14 8 0.002976461 0.060656146 0.013580759 15 8 -0.021544605 -0.045445968 -0.100756764 16 1 -0.019578699 0.017735860 0.035201578 17 1 -0.014154117 0.012231322 -0.020773864 18 1 0.003773262 -0.008413503 -0.006531644 19 1 0.006017345 -0.009930709 0.006982984 ------------------------------------------------------------------- Cartesian Forces: Max 0.100756764 RMS 0.025792706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112181670 RMS 0.014911160 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= -4.78D-02 DEPred=-7.22D-02 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 8.4853D-01 2.3391D+00 Trust test= 6.62D-01 RLast= 7.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01826 0.02009 0.02020 Eigenvalues --- 0.02126 0.02156 0.02201 0.02287 0.02390 Eigenvalues --- 0.04680 0.05509 0.06519 0.07766 0.08473 Eigenvalues --- 0.09594 0.12234 0.12456 0.12905 0.13065 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16964 Eigenvalues --- 0.22000 0.22480 0.22918 0.23297 0.24375 Eigenvalues --- 0.24801 0.33588 0.33637 0.33647 0.33687 Eigenvalues --- 0.33887 0.36864 0.37224 0.37230 0.37435 Eigenvalues --- 0.39185 0.39823 0.40774 0.42175 0.42388 Eigenvalues --- 0.45767 0.48464 0.49839 0.53591 0.61858 Eigenvalues --- 1.15644 RFO step: Lambda=-3.06017406D-02 EMin= 1.80584964D-02 Quartic linear search produced a step of -0.22753. Iteration 1 RMS(Cart)= 0.04011952 RMS(Int)= 0.00119254 Iteration 2 RMS(Cart)= 0.00194852 RMS(Int)= 0.00017565 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00017551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94001 -0.04199 -0.00167 -0.07513 -0.07670 2.86330 R2 3.28569 0.03401 -0.05657 0.11221 0.05555 3.34124 R3 2.31013 -0.04394 -0.00722 -0.07537 -0.08260 2.22753 R4 2.19844 -0.02764 -0.00437 -0.04660 -0.05097 2.14747 R5 2.64544 0.00041 0.01198 -0.02965 -0.01748 2.62796 R6 2.64101 0.00719 0.00790 -0.00472 0.00318 2.64419 R7 2.92065 -0.03059 -0.00400 -0.05310 -0.05698 2.86367 R8 2.64249 0.00706 0.00663 -0.00239 0.00425 2.64674 R9 2.77652 -0.03369 -0.00302 -0.04673 -0.04982 2.72670 R10 2.12662 -0.01057 -0.00412 -0.01299 -0.01711 2.10950 R11 2.13095 -0.01252 -0.00403 -0.01698 -0.02101 2.10995 R12 2.05645 0.00085 0.00213 -0.00267 -0.00054 2.05591 R13 2.63313 0.00154 -0.00357 0.00956 0.00598 2.63912 R14 2.63335 0.00129 -0.00339 0.00860 0.00522 2.63856 R15 2.05801 0.00116 0.00177 -0.00122 0.00055 2.05856 R16 2.64251 0.00204 0.00306 -0.00171 0.00135 2.64385 R17 2.05584 0.00024 0.00206 -0.00378 -0.00172 2.05412 R18 2.05677 0.00023 0.00201 -0.00367 -0.00167 2.05510 R19 3.01923 0.02935 -0.03048 0.07233 0.04166 3.06089 R20 2.59160 0.11218 0.15324 0.05353 0.20677 2.79837 A1 2.07767 -0.00087 0.00208 -0.00222 -0.00033 2.07734 A2 1.81807 0.00222 0.00490 -0.00509 0.00001 1.81808 A3 1.85411 0.00389 0.00034 0.01626 0.01653 1.87064 A4 1.90600 -0.00229 -0.00266 -0.00498 -0.00776 1.89824 A5 1.97475 -0.00284 -0.00918 0.00838 -0.00063 1.97412 A6 1.80877 0.00042 0.00613 -0.01569 -0.00953 1.79924 A7 2.14011 0.00483 -0.00707 0.02151 0.01455 2.15467 A8 2.05008 -0.00384 0.00982 -0.02585 -0.01611 2.03397 A9 2.09291 -0.00100 -0.00274 0.00423 0.00146 2.09437 A10 2.18273 0.00317 -0.00909 0.01522 0.00625 2.18898 A11 2.07689 0.00063 -0.00196 0.00973 0.00772 2.08462 A12 2.02355 -0.00381 0.01106 -0.02497 -0.01402 2.00953 A13 2.00622 0.00959 0.00647 -0.00356 0.00277 2.00899 A14 1.93793 -0.00324 -0.00588 0.01211 0.00619 1.94412 A15 1.96574 -0.00190 -0.00874 0.01785 0.00918 1.97492 A16 1.82134 -0.00467 0.00763 -0.04118 -0.03358 1.78776 A17 1.84822 -0.00425 0.00417 -0.02375 -0.01959 1.82863 A18 1.87368 0.00413 -0.00326 0.03624 0.03285 1.90653 A19 2.07607 0.00202 -0.00143 0.01263 0.01118 2.08726 A20 2.10707 -0.00026 0.00061 -0.00426 -0.00364 2.10343 A21 2.10004 -0.00176 0.00083 -0.00838 -0.00757 2.09247 A22 2.11474 -0.00075 0.00034 -0.00607 -0.00570 2.10903 A23 2.07383 0.00224 -0.00170 0.01450 0.01278 2.08661 A24 2.09462 -0.00149 0.00137 -0.00842 -0.00708 2.08754 A25 2.08723 0.00048 0.00213 -0.00330 -0.00114 2.08609 A26 2.10672 -0.00133 0.00016 -0.00592 -0.00577 2.10095 A27 2.08923 0.00085 -0.00229 0.00921 0.00691 2.09614 A28 2.08751 0.00090 0.00162 -0.00032 0.00132 2.08883 A29 2.10650 -0.00152 0.00043 -0.00738 -0.00695 2.09955 A30 2.08918 0.00062 -0.00206 0.00769 0.00562 2.09480 A31 1.87297 -0.01406 0.02176 -0.05923 -0.03838 1.83459 A32 1.76402 0.01575 -0.03207 0.13919 0.10718 1.87120 A33 1.91190 0.00309 0.00575 0.00523 0.01030 1.92220 A34 2.28313 -0.00309 -0.01353 0.02231 0.00810 2.29123 D1 0.01902 0.00108 -0.00185 0.00442 0.00293 0.02195 D2 -3.10891 0.00107 -0.00334 0.01291 0.00989 -3.09902 D3 2.14636 -0.00067 0.00005 -0.00767 -0.00744 2.13892 D4 -0.98158 -0.00068 -0.00144 0.00082 -0.00048 -0.98206 D5 -2.23320 0.00211 0.00900 -0.02103 -0.01187 -2.24508 D6 0.92205 0.00209 0.00751 -0.01254 -0.00491 0.91714 D7 -0.06187 -0.00343 0.00671 -0.04475 -0.03789 -0.09976 D8 1.94021 0.00177 0.00498 0.00008 0.00536 1.94558 D9 -2.14463 -0.00390 0.00084 -0.03217 -0.03125 -2.17588 D10 -0.14255 0.00129 -0.00089 0.01266 0.01200 -0.13054 D11 2.13389 -0.00132 0.00017 -0.01455 -0.01434 2.11955 D12 -2.14721 0.00387 -0.00156 0.03028 0.02892 -2.11829 D13 0.00970 0.00151 -0.00152 0.02076 0.01947 0.02918 D14 -3.13508 0.00050 -0.00094 0.01174 0.01087 -3.12421 D15 3.13731 0.00150 0.00006 0.01185 0.01216 -3.13372 D16 -0.00747 0.00049 0.00064 0.00282 0.00355 -0.00392 D17 -0.00328 -0.00015 0.00039 -0.00512 -0.00469 -0.00797 D18 3.13456 -0.00039 0.00089 -0.00989 -0.00900 3.12556 D19 -3.13160 -0.00021 -0.00104 0.00298 0.00191 -3.12970 D20 0.00623 -0.00045 -0.00054 -0.00179 -0.00240 0.00383 D21 0.01411 0.00010 -0.00156 0.00612 0.00459 0.01870 D22 2.07633 -0.00176 0.00846 -0.04091 -0.03251 2.04382 D23 -2.10490 -0.00006 -0.00503 0.02658 0.02151 -2.08339 D24 -3.12437 0.00107 -0.00213 0.01484 0.01283 -3.11154 D25 -1.06216 -0.00079 0.00790 -0.03218 -0.02427 -1.08642 D26 1.03980 0.00091 -0.00559 0.03531 0.02975 1.06955 D27 0.00404 -0.00018 -0.00034 -0.00178 -0.00215 0.00189 D28 -3.14090 0.00010 -0.00007 -0.00023 -0.00028 -3.14118 D29 -3.14046 -0.00109 0.00018 -0.00993 -0.00986 3.13287 D30 -0.00221 -0.00081 0.00046 -0.00838 -0.00800 -0.01021 D31 -0.07933 -0.00436 0.01000 -0.06955 -0.05968 -0.13901 D32 -2.20602 -0.00267 0.00779 -0.05350 -0.04564 -2.25166 D33 2.10247 -0.00361 0.00634 -0.06711 -0.06095 2.04152 D34 -0.00139 0.00010 0.00014 -0.00041 -0.00025 -0.00164 D35 -3.14015 0.00014 -0.00020 0.00217 0.00197 -3.13818 D36 3.13640 -0.00014 0.00065 -0.00520 -0.00453 3.13187 D37 -0.00236 -0.00010 0.00030 -0.00261 -0.00231 -0.00467 D38 0.00075 -0.00016 -0.00005 -0.00039 -0.00047 0.00028 D39 3.13821 0.00011 0.00028 0.00032 0.00060 3.13880 D40 -3.13746 -0.00046 -0.00032 -0.00201 -0.00238 -3.13983 D41 0.00000 -0.00018 0.00001 -0.00129 -0.00131 -0.00131 D42 -0.00210 0.00021 0.00014 0.00152 0.00169 -0.00041 D43 3.13669 0.00017 0.00049 -0.00106 -0.00055 3.13615 D44 -3.13960 -0.00006 -0.00019 0.00085 0.00065 -3.13894 D45 -0.00081 -0.00010 0.00016 -0.00173 -0.00158 -0.00239 D46 0.09880 0.00524 -0.01182 0.08334 0.07118 0.16998 D47 -1.80204 -0.00753 0.01235 -0.05097 -0.03826 -1.84030 Item Value Threshold Converged? Maximum Force 0.112182 0.000450 NO RMS Force 0.014911 0.000300 NO Maximum Displacement 0.263196 0.001800 NO RMS Displacement 0.041375 0.001200 NO Predicted change in Energy=-2.453069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.988081 -0.341878 -0.039455 2 6 0 -5.351051 1.032274 0.001951 3 6 0 -6.079881 2.216300 -0.026627 4 6 0 -7.591450 2.316428 -0.065885 5 1 0 -3.389150 0.141884 0.057596 6 6 0 -3.953089 1.072191 0.046681 7 6 0 -5.402760 3.442155 -0.005440 8 6 0 -4.008066 3.488744 0.041643 9 6 0 -3.278845 2.295031 0.067614 10 1 0 -5.971841 4.370777 -0.027373 11 1 0 -3.490166 4.444336 0.055207 12 1 0 -2.192123 2.321835 0.099179 13 16 0 -7.747335 -0.468459 -0.162769 14 8 0 -8.289328 1.053635 -0.048446 15 8 0 -8.054159 -1.019517 -1.502569 16 1 0 -5.503908 -0.856034 -0.983219 17 1 0 -5.557721 -0.937607 0.827309 18 1 0 -7.989674 2.823669 0.845296 19 1 0 -7.973289 2.840203 -0.975011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515195 0.000000 3 C 2.559857 1.390658 0.000000 4 C 3.104525 2.583223 1.515390 0.000000 5 H 2.645352 2.155214 3.398578 4.733204 0.000000 6 C 2.479557 1.399247 2.416114 3.846878 1.087942 7 C 3.829185 2.410446 1.400593 2.461967 3.866573 8 C 4.312853 2.799898 2.432323 3.771808 3.403643 9 C 3.782157 2.427530 2.803727 4.314724 2.155994 10 H 4.712698 3.395856 2.157184 2.616289 4.955910 11 H 5.399665 3.886887 3.417231 4.622033 4.303638 12 H 4.639384 3.413392 3.891225 5.401853 2.487325 13 S 1.768108 2.832228 3.163364 2.790929 4.406230 14 O 2.691334 2.938788 2.496782 1.442908 4.985407 15 O 2.620797 3.712173 4.067763 3.661515 5.054234 16 H 1.178759 2.135330 3.268953 3.906897 2.559559 17 H 1.136391 2.145778 3.308926 3.939873 2.541743 18 H 3.848356 3.298888 2.185510 1.116301 5.383053 19 H 3.865483 3.331546 2.207641 1.116535 5.418629 6 7 8 9 10 6 C 0.000000 7 C 2.778667 0.000000 8 C 2.417183 1.396266 0.000000 9 C 1.396560 2.415003 1.399066 0.000000 10 H 3.868011 1.089345 2.153870 3.401465 0.000000 11 H 3.403782 2.160107 1.086996 2.159704 2.484138 12 H 2.159946 3.402095 2.159314 1.087511 4.301215 13 S 4.100461 4.562312 5.448246 5.259027 5.156444 14 O 4.337323 3.746886 4.926163 5.163282 4.046557 15 O 4.857386 5.401651 6.251391 6.021240 5.963851 16 H 2.680259 4.409162 4.707970 3.998046 5.334056 17 H 2.687659 4.460919 4.755133 4.027451 5.392673 18 H 4.472078 2.792562 4.115992 4.803765 2.688260 19 H 4.509072 2.812478 4.144537 4.839637 2.691926 11 12 13 14 15 11 H 0.000000 12 H 2.488345 0.000000 13 S 6.504349 6.222117 0.000000 14 O 5.877036 6.229449 1.619753 0.000000 15 O 7.287688 6.934963 1.480834 2.543175 0.000000 16 H 5.764322 4.715757 2.419983 3.504170 2.607725 17 H 5.816892 4.741454 2.448422 3.491944 3.415735 18 H 4.847306 5.866867 3.451526 2.005390 4.504077 19 H 4.871651 5.902921 3.414387 2.037211 3.896447 16 17 18 19 16 H 0.000000 17 H 1.813164 0.000000 18 H 4.802366 4.479054 0.000000 19 H 4.445231 4.832720 1.820456 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749383 -1.283119 -0.283276 2 6 0 -0.609246 -0.630170 -0.129658 3 6 0 -0.790840 0.743726 -0.014059 4 6 0 0.311834 1.782230 -0.059079 5 1 0 -1.562656 -2.562771 -0.161403 6 6 0 -1.713416 -1.488294 -0.081469 7 6 0 -2.084548 1.256110 0.145455 8 6 0 -3.190688 0.405310 0.191855 9 6 0 -3.002987 -0.976407 0.077777 10 1 0 -2.228975 2.332052 0.235802 11 1 0 -4.191186 0.810925 0.318503 12 1 0 -3.858283 -1.646882 0.117941 13 16 0 2.194994 -0.265079 -0.286041 14 8 0 1.640078 1.256468 -0.262359 15 8 0 2.938231 -0.556060 0.961275 16 1 0 0.814317 -2.031299 0.625285 17 1 0 0.689463 -1.975091 -1.182702 18 1 0 0.189152 2.468792 -0.930693 19 1 0 0.384838 2.385952 0.877319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2939568 0.6848739 0.5554412 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 339.4371572905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002800 -0.003721 -0.001925 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.635330793421E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.048496092 0.001374539 -0.015914102 2 6 -0.016053414 -0.023551094 -0.000608109 3 6 -0.018645299 0.007942023 -0.000637515 4 6 0.002235711 -0.015218094 -0.002749787 5 1 0.001424575 -0.000000365 0.000289911 6 6 0.009631856 0.003401131 0.000483391 7 6 0.005769651 0.006118010 0.000158120 8 6 -0.002088942 -0.000033141 -0.000102783 9 6 -0.000926973 -0.002186856 -0.000113986 10 1 0.000352347 0.001007364 -0.000066806 11 1 -0.000034703 0.000693400 0.000024526 12 1 0.000637190 -0.000375293 0.000122144 13 16 -0.016918364 -0.022074666 -0.011021447 14 8 -0.002929789 0.027532838 0.007751737 15 8 0.008437263 0.006557597 0.011364500 16 1 -0.013163721 0.007820504 0.020347997 17 1 -0.012016226 0.005162411 -0.009462325 18 1 0.001739794 -0.001350973 -0.002481722 19 1 0.004052951 -0.002819333 0.002616255 ------------------------------------------------------------------- Cartesian Forces: Max 0.048496092 RMS 0.011224222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025109635 RMS 0.005155826 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= -2.19D-02 DEPred=-2.45D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.4270D+00 1.0013D+00 Trust test= 8.92D-01 RLast= 3.34D-01 DXMaxT set to 1.00D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01827 0.02008 0.02018 Eigenvalues --- 0.02123 0.02154 0.02200 0.02285 0.02376 Eigenvalues --- 0.04608 0.05530 0.06528 0.07632 0.08455 Eigenvalues --- 0.09385 0.12063 0.12524 0.12925 0.13140 Eigenvalues --- 0.15820 0.16000 0.16000 0.16001 0.16813 Eigenvalues --- 0.21999 0.22462 0.22830 0.23289 0.24303 Eigenvalues --- 0.24776 0.33608 0.33645 0.33663 0.33687 Eigenvalues --- 0.34195 0.36914 0.37230 0.37241 0.38111 Eigenvalues --- 0.39815 0.40590 0.40740 0.42243 0.42982 Eigenvalues --- 0.47888 0.48483 0.49830 0.53794 0.61227 Eigenvalues --- 1.15405 RFO step: Lambda=-8.23379247D-03 EMin= 1.80604356D-02 Quartic linear search produced a step of 0.07733. Iteration 1 RMS(Cart)= 0.02013359 RMS(Int)= 0.00049388 Iteration 2 RMS(Cart)= 0.00047539 RMS(Int)= 0.00023279 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00023279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86330 -0.01526 -0.00593 -0.03685 -0.04277 2.82054 R2 3.34124 0.01339 0.00430 0.03552 0.03981 3.38105 R3 2.22753 -0.02511 -0.00639 -0.07167 -0.07806 2.14947 R4 2.14747 -0.01447 -0.00394 -0.04120 -0.04514 2.10232 R5 2.62796 0.00964 -0.00135 0.02336 0.02202 2.64998 R6 2.64419 0.01010 0.00025 0.02801 0.02825 2.67244 R7 2.86367 -0.01058 -0.00441 -0.02736 -0.03175 2.83192 R8 2.64674 0.00798 0.00033 0.02183 0.02214 2.66888 R9 2.72670 -0.01327 -0.00385 -0.02873 -0.03258 2.69413 R10 2.10950 -0.00326 -0.00132 -0.00749 -0.00882 2.10069 R11 2.10995 -0.00484 -0.00162 -0.01241 -0.01403 2.09591 R12 2.05591 0.00074 -0.00004 0.00178 0.00173 2.05765 R13 2.63912 -0.00161 0.00046 -0.00161 -0.00114 2.63798 R14 2.63856 -0.00141 0.00040 -0.00157 -0.00117 2.63739 R15 2.05856 0.00068 0.00004 0.00169 0.00173 2.06030 R16 2.64385 0.00149 0.00010 0.00245 0.00257 2.64642 R17 2.05412 0.00059 -0.00013 0.00101 0.00088 2.05500 R18 2.05510 0.00063 -0.00013 0.00118 0.00105 2.05615 R19 3.06089 0.01465 0.00322 0.02877 0.03194 3.09283 R20 2.79837 -0.01447 0.01599 -0.03093 -0.01494 2.78343 A1 2.07734 -0.00199 -0.00003 -0.00331 -0.00344 2.07390 A2 1.81808 0.00439 0.00000 0.03368 0.03352 1.85160 A3 1.87064 0.00562 0.00128 0.03911 0.04002 1.91066 A4 1.89824 -0.00182 -0.00060 -0.01334 -0.01426 1.88398 A5 1.97412 -0.00591 -0.00005 -0.05619 -0.05605 1.91807 A6 1.79924 0.00080 -0.00074 0.00823 0.00601 1.80525 A7 2.15467 0.00171 0.00113 0.00685 0.00783 2.16249 A8 2.03397 0.00165 -0.00125 0.00491 0.00377 2.03773 A9 2.09437 -0.00336 0.00011 -0.01184 -0.01170 2.08267 A10 2.18898 -0.00045 0.00048 -0.00814 -0.00780 2.18118 A11 2.08462 -0.00124 0.00060 0.00041 0.00103 2.08564 A12 2.00953 0.00169 -0.00108 0.00773 0.00676 2.01629 A13 2.00899 0.00719 0.00021 0.02047 0.02052 2.02951 A14 1.94412 -0.00168 0.00048 -0.00520 -0.00469 1.93943 A15 1.97492 -0.00402 0.00071 -0.01797 -0.01719 1.95773 A16 1.78776 -0.00213 -0.00260 -0.00775 -0.01045 1.77731 A17 1.82863 -0.00095 -0.00151 -0.00043 -0.00159 1.82704 A18 1.90653 0.00184 0.00254 0.01262 0.01509 1.92162 A19 2.08726 0.00090 0.00086 0.00854 0.00942 2.09668 A20 2.10343 0.00073 -0.00028 0.00284 0.00252 2.10595 A21 2.09247 -0.00163 -0.00059 -0.01138 -0.01195 2.08053 A22 2.10903 0.00036 -0.00044 -0.00050 -0.00099 2.10804 A23 2.08661 0.00067 0.00099 0.00754 0.00856 2.09516 A24 2.08754 -0.00103 -0.00055 -0.00704 -0.00757 2.07998 A25 2.08609 0.00171 -0.00009 0.00382 0.00371 2.08980 A26 2.10095 -0.00122 -0.00045 -0.00520 -0.00563 2.09532 A27 2.09614 -0.00048 0.00053 0.00139 0.00193 2.09807 A28 2.08883 0.00180 0.00010 0.00531 0.00539 2.09422 A29 2.09955 -0.00130 -0.00054 -0.00616 -0.00669 2.09285 A30 2.09480 -0.00050 0.00043 0.00085 0.00129 2.09610 A31 1.83459 -0.00077 -0.00297 -0.00641 -0.00974 1.82485 A32 1.87120 -0.00774 0.00829 -0.01842 -0.01015 1.86105 A33 1.92220 0.00221 0.00080 0.00569 0.00646 1.92866 A34 2.29123 -0.00562 0.00063 -0.01380 -0.01345 2.27779 D1 0.02195 -0.00131 0.00023 -0.02552 -0.02514 -0.00319 D2 -3.09902 -0.00124 0.00076 -0.02091 -0.01986 -3.11888 D3 2.13892 -0.00141 -0.00058 -0.01801 -0.01892 2.12000 D4 -0.98206 -0.00134 -0.00004 -0.01340 -0.01364 -0.99569 D5 -2.24508 0.00338 -0.00092 0.01958 0.01928 -2.22580 D6 0.91714 0.00345 -0.00038 0.02419 0.02456 0.94169 D7 -0.09976 0.00129 -0.00293 0.00215 -0.00092 -0.10069 D8 1.94558 -0.00014 0.00041 -0.00299 -0.00282 1.94276 D9 -2.17588 -0.00172 -0.00242 -0.02966 -0.03162 -2.20750 D10 -0.13054 -0.00314 0.00093 -0.03480 -0.03351 -0.16405 D11 2.11955 0.00174 -0.00111 0.00000 -0.00111 2.11844 D12 -2.11829 0.00032 0.00224 -0.00514 -0.00301 -2.12130 D13 0.02918 0.00064 0.00151 0.01866 0.02051 0.04968 D14 -3.12421 0.00058 0.00084 0.01803 0.01910 -3.10511 D15 -3.13372 0.00062 0.00094 0.01410 0.01528 -3.11844 D16 -0.00392 0.00056 0.00027 0.01346 0.01388 0.00995 D17 -0.00797 -0.00030 -0.00036 -0.01172 -0.01217 -0.02014 D18 3.12556 -0.00037 -0.00070 -0.01193 -0.01281 3.11275 D19 -3.12970 -0.00029 0.00015 -0.00751 -0.00738 -3.13707 D20 0.00383 -0.00036 -0.00019 -0.00771 -0.00802 -0.00419 D21 0.01870 0.00063 0.00035 0.01571 0.01636 0.03507 D22 2.04382 0.00147 -0.00251 0.01563 0.01312 2.05694 D23 -2.08339 -0.00043 0.00166 0.01478 0.01659 -2.06680 D24 -3.11154 0.00071 0.00099 0.01636 0.01775 -3.09379 D25 -1.08642 0.00154 -0.00188 0.01627 0.01450 -1.07192 D26 1.06955 -0.00036 0.00230 0.01542 0.01797 1.08752 D27 0.00189 -0.00038 -0.00017 -0.00996 -0.01027 -0.00837 D28 -3.14118 -0.00017 -0.00002 -0.00564 -0.00569 3.13632 D29 3.13287 -0.00044 -0.00076 -0.01063 -0.01163 3.12123 D30 -0.01021 -0.00024 -0.00062 -0.00631 -0.00705 -0.01726 D31 -0.13901 0.00003 -0.00461 -0.04456 -0.04923 -0.18824 D32 -2.25166 -0.00033 -0.00353 -0.04394 -0.04731 -2.29897 D33 2.04152 -0.00118 -0.00471 -0.05461 -0.05920 1.98232 D34 -0.00164 -0.00003 -0.00002 -0.00177 -0.00176 -0.00340 D35 -3.13818 0.00001 0.00015 -0.00067 -0.00045 -3.13863 D36 3.13187 -0.00009 -0.00035 -0.00188 -0.00230 3.12957 D37 -0.00467 -0.00005 -0.00018 -0.00078 -0.00099 -0.00567 D38 0.00028 0.00000 -0.00004 0.00058 0.00052 0.00080 D39 3.13880 0.00016 0.00005 0.00397 0.00405 -3.14033 D40 -3.13983 -0.00021 -0.00018 -0.00375 -0.00404 3.13932 D41 -0.00131 -0.00005 -0.00010 -0.00036 -0.00051 -0.00181 D42 -0.00041 0.00021 0.00013 0.00527 0.00549 0.00508 D43 3.13615 0.00016 -0.00004 0.00415 0.00416 3.14031 D44 -3.13894 0.00005 0.00005 0.00191 0.00197 -3.13697 D45 -0.00239 0.00000 -0.00012 0.00078 0.00064 -0.00175 D46 0.16998 -0.00107 0.00550 0.03333 0.03858 0.20856 D47 -1.84030 0.00730 -0.00296 0.05551 0.05255 -1.78775 Item Value Threshold Converged? Maximum Force 0.025110 0.000450 NO RMS Force 0.005156 0.000300 NO Maximum Displacement 0.073734 0.001800 NO RMS Displacement 0.020197 0.001200 NO Predicted change in Energy=-4.284091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.972699 -0.339990 -0.056845 2 6 0 -5.355094 1.017630 -0.000474 3 6 0 -6.088637 2.212435 -0.029210 4 6 0 -7.584279 2.301628 -0.058646 5 1 0 -3.360366 0.153216 0.072695 6 6 0 -3.943034 1.072873 0.054137 7 6 0 -5.405429 3.448419 -0.015394 8 6 0 -4.011472 3.493459 0.036495 9 6 0 -3.278870 2.300542 0.074434 10 1 0 -5.966713 4.382708 -0.042471 11 1 0 -3.497596 4.451776 0.047800 12 1 0 -2.191882 2.328793 0.113743 13 16 0 -7.753712 -0.473765 -0.162922 14 8 0 -8.291486 1.064614 -0.011846 15 8 0 -8.057902 -0.997123 -1.505711 16 1 0 -5.527862 -0.850965 -0.970529 17 1 0 -5.596739 -0.953962 0.791301 18 1 0 -7.972476 2.820443 0.844607 19 1 0 -7.955668 2.803236 -0.975480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492563 0.000000 3 C 2.555206 1.402310 0.000000 4 C 3.094404 2.573189 1.498588 0.000000 5 H 2.661638 2.175202 3.419683 4.740713 0.000000 6 C 2.475488 1.414195 2.430877 3.844636 1.088860 7 C 3.830869 2.431356 1.412310 2.462598 3.879228 8 C 4.307023 2.817164 2.441301 3.767554 3.403303 9 C 3.774435 2.441757 2.813058 4.307465 2.148873 10 H 4.722724 3.420467 2.173736 2.635845 4.969398 11 H 5.394266 3.904611 3.425503 4.619031 4.300822 12 H 4.630992 3.426092 3.901112 5.395220 2.469854 13 S 1.789177 2.829137 3.163230 2.782515 4.444109 14 O 2.711404 2.936790 2.484016 1.425670 5.015350 15 O 2.622805 3.691902 4.044666 3.633190 5.087385 16 H 1.137451 2.112464 3.253456 3.872883 2.606670 17 H 1.112502 2.138334 3.307759 3.907888 2.596844 18 H 3.847084 3.288615 2.163811 1.111635 5.383448 19 H 3.828305 3.301819 2.174920 1.109110 5.407224 6 7 8 9 10 6 C 0.000000 7 C 2.790458 0.000000 8 C 2.421617 1.395649 0.000000 9 C 1.395957 2.418252 1.400426 0.000000 10 H 3.880673 1.090261 2.149411 3.401997 0.000000 11 H 3.408143 2.156513 1.087460 2.162488 2.471732 12 H 2.155788 3.405455 2.161787 1.088066 4.300271 13 S 4.118309 4.573809 5.457379 5.270420 5.176216 14 O 4.348961 3.743242 4.921396 5.163456 4.051574 15 O 4.863142 5.386975 6.238374 6.017524 5.954555 16 H 2.694953 4.405903 4.710366 4.010225 5.333406 17 H 2.717758 4.479767 4.781459 4.059336 5.414066 18 H 4.462650 2.779152 4.098237 4.784705 2.692706 19 H 4.489487 2.800311 4.130034 4.819487 2.705767 11 12 13 14 15 11 H 0.000000 12 H 2.493250 0.000000 13 S 6.513055 6.234166 0.000000 14 O 5.870077 6.230497 1.636654 0.000000 15 O 7.273259 6.935023 1.472928 2.556747 0.000000 16 H 5.768712 4.734477 2.397690 3.496590 2.590152 17 H 5.846469 4.777930 2.407003 3.461410 3.366816 18 H 4.829151 5.847320 3.451779 1.979448 4.483871 19 H 4.862015 5.884958 3.382274 2.015978 3.838532 16 17 18 19 16 H 0.000000 17 H 1.766182 0.000000 18 H 4.769706 4.460168 0.000000 19 H 4.387192 4.775206 1.820246 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737192 -1.294098 -0.264808 2 6 0 -0.597171 -0.639180 -0.129516 3 6 0 -0.780112 0.746029 -0.010348 4 6 0 0.317526 1.764997 -0.061936 5 1 0 -1.596890 -2.570408 -0.178721 6 6 0 -1.724245 -1.492535 -0.091625 7 6 0 -2.083469 1.263479 0.157364 8 6 0 -3.189889 0.413655 0.195701 9 6 0 -3.008503 -0.969050 0.067563 10 1 0 -2.235446 2.338593 0.255866 11 1 0 -4.188327 0.824972 0.324186 12 1 0 -3.866822 -1.637078 0.097823 13 16 0 2.203434 -0.268936 -0.282967 14 8 0 1.632783 1.264989 -0.291337 15 8 0 2.925610 -0.543914 0.970973 16 1 0 0.824601 -2.015206 0.610496 17 1 0 0.732946 -1.964549 -1.152578 18 1 0 0.182874 2.455588 -0.922566 19 1 0 0.396992 2.342678 0.881512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2907225 0.6844756 0.5554309 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 339.5290992615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000972 0.000333 0.000482 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690330775296E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 0.022769067 -0.000087274 -0.009745624 2 6 -0.001901805 -0.000351394 0.000217473 3 6 0.003638022 0.003776871 0.000466374 4 6 -0.000408482 -0.007998083 -0.003056989 5 1 -0.000886668 -0.000101068 0.000165520 6 6 -0.000900185 0.004975365 -0.000009133 7 6 0.003497980 -0.002862601 0.000615199 8 6 -0.003880733 -0.000655150 -0.000046512 9 6 -0.002362866 -0.003552688 -0.000247938 10 1 -0.000414556 -0.000791964 -0.000139855 11 1 0.000327489 0.000280414 -0.000072093 12 1 0.000426765 0.000150501 0.000123836 13 16 -0.013176462 -0.011879349 -0.008086399 14 8 -0.005185089 0.009249836 0.007473397 15 8 0.005931456 0.004486672 0.007239851 16 1 -0.004531555 0.001390625 0.005909289 17 1 -0.004081629 0.000793634 0.000035951 18 1 0.000018028 0.002052985 -0.000008631 19 1 0.001121224 0.001122667 -0.000833716 ------------------------------------------------------------------- Cartesian Forces: Max 0.022769067 RMS 0.005195892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010321658 RMS 0.002345797 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 4 5 6 DE= -5.50D-03 DEPred=-4.28D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.6840D+00 6.4398D-01 Trust test= 1.28D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01799 0.01815 0.01821 0.02005 0.02016 Eigenvalues --- 0.02119 0.02151 0.02171 0.02227 0.02293 Eigenvalues --- 0.04333 0.05492 0.06401 0.07745 0.08254 Eigenvalues --- 0.09515 0.11161 0.12534 0.12911 0.13066 Eigenvalues --- 0.15977 0.15999 0.16000 0.16076 0.16724 Eigenvalues --- 0.21999 0.22361 0.22588 0.23269 0.23850 Eigenvalues --- 0.24699 0.28241 0.33645 0.33664 0.33680 Eigenvalues --- 0.33687 0.37167 0.37230 0.37621 0.38730 Eigenvalues --- 0.39879 0.40643 0.41074 0.42454 0.45553 Eigenvalues --- 0.47239 0.48490 0.49948 0.58159 0.61957 Eigenvalues --- 1.15356 RFO step: Lambda=-1.98331181D-03 EMin= 1.79867968D-02 Quartic linear search produced a step of 0.44525. Iteration 1 RMS(Cart)= 0.01881196 RMS(Int)= 0.00065818 Iteration 2 RMS(Cart)= 0.00056138 RMS(Int)= 0.00035872 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00035872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82054 -0.00275 -0.01904 -0.00356 -0.02250 2.79804 R2 3.38105 0.01032 0.01773 0.02411 0.04188 3.42293 R3 2.14947 -0.00714 -0.03476 -0.01388 -0.04864 2.10083 R4 2.10232 -0.00179 -0.02010 0.00013 -0.01997 2.08235 R5 2.64998 -0.00230 0.00980 -0.01685 -0.00705 2.64293 R6 2.67244 -0.00325 0.01258 -0.01665 -0.00409 2.66835 R7 2.83192 0.00109 -0.01414 0.00539 -0.00876 2.82316 R8 2.66888 -0.00329 0.00986 -0.01553 -0.00570 2.66318 R9 2.69413 -0.00110 -0.01450 0.00065 -0.01390 2.68022 R10 2.10069 0.00094 -0.00393 0.00512 0.00119 2.10188 R11 2.09591 0.00082 -0.00625 0.00539 -0.00086 2.09505 R12 2.05765 -0.00039 0.00077 -0.00236 -0.00158 2.05606 R13 2.63798 -0.00438 -0.00051 -0.00969 -0.01016 2.62781 R14 2.63739 -0.00398 -0.00052 -0.00882 -0.00931 2.62808 R15 2.06030 -0.00046 0.00077 -0.00250 -0.00173 2.05857 R16 2.64642 -0.00089 0.00114 -0.00307 -0.00187 2.64455 R17 2.05500 0.00040 0.00039 0.00080 0.00120 2.05620 R18 2.05615 0.00043 0.00047 0.00093 0.00140 2.05754 R19 3.09283 0.00766 0.01422 0.01575 0.02985 3.12268 R20 2.78343 -0.00942 -0.00665 -0.00731 -0.01396 2.76947 A1 2.07390 -0.00132 -0.00153 -0.00436 -0.00613 2.06778 A2 1.85160 0.00251 0.01492 0.01977 0.03431 1.88591 A3 1.91066 0.00230 0.01782 0.00964 0.02682 1.93748 A4 1.88398 -0.00088 -0.00635 -0.00482 -0.01147 1.87251 A5 1.91807 -0.00276 -0.02496 -0.02634 -0.05102 1.86704 A6 1.80525 0.00054 0.00268 0.00984 0.01076 1.81601 A7 2.16249 0.00131 0.00348 0.00523 0.00847 2.17096 A8 2.03773 -0.00077 0.00168 -0.00474 -0.00286 2.03487 A9 2.08267 -0.00054 -0.00521 -0.00057 -0.00576 2.07692 A10 2.18118 0.00058 -0.00347 -0.00109 -0.00490 2.17628 A11 2.08564 -0.00031 0.00046 0.00109 0.00160 2.08725 A12 2.01629 -0.00027 0.00301 0.00001 0.00330 2.01960 A13 2.02951 0.00395 0.00914 0.01170 0.02026 2.04976 A14 1.93943 -0.00132 -0.00209 -0.00923 -0.01125 1.92818 A15 1.95773 -0.00229 -0.00765 -0.00949 -0.01721 1.94052 A16 1.77731 -0.00054 -0.00465 0.00612 0.00129 1.77860 A17 1.82704 0.00033 -0.00071 0.01176 0.01179 1.83882 A18 1.92162 0.00008 0.00672 -0.00934 -0.00290 1.91872 A19 2.09668 -0.00136 0.00419 -0.01029 -0.00606 2.09062 A20 2.10595 0.00108 0.00112 0.00462 0.00567 2.11162 A21 2.08053 0.00028 -0.00532 0.00567 0.00039 2.08092 A22 2.10804 0.00083 -0.00044 0.00315 0.00261 2.11065 A23 2.09516 -0.00121 0.00381 -0.00856 -0.00470 2.09046 A24 2.07998 0.00037 -0.00337 0.00542 0.00209 2.08207 A25 2.08980 -0.00051 0.00165 -0.00417 -0.00252 2.08727 A26 2.09532 0.00041 -0.00251 0.00335 0.00085 2.09616 A27 2.09807 0.00010 0.00086 0.00082 0.00168 2.09975 A28 2.09422 -0.00055 0.00240 -0.00418 -0.00177 2.09245 A29 2.09285 0.00042 -0.00298 0.00329 0.00031 2.09316 A30 2.09610 0.00013 0.00058 0.00089 0.00146 2.09756 A31 1.82485 0.00057 -0.00434 0.00214 -0.00286 1.82199 A32 1.86105 -0.00575 -0.00452 -0.01848 -0.02310 1.83795 A33 1.92866 0.00139 0.00288 0.00372 0.00669 1.93535 A34 2.27779 -0.00514 -0.00599 -0.01992 -0.02637 2.25141 D1 -0.00319 -0.00102 -0.01119 -0.02111 -0.03212 -0.03530 D2 -3.11888 -0.00087 -0.00884 -0.01741 -0.02577 3.13854 D3 2.12000 -0.00101 -0.00842 -0.01416 -0.02312 2.09688 D4 -0.99569 -0.00086 -0.00607 -0.01047 -0.01677 -1.01247 D5 -2.22580 0.00186 0.00858 0.01112 0.02040 -2.20540 D6 0.94169 0.00201 0.01093 0.01481 0.02675 0.96844 D7 -0.10069 0.00057 -0.00041 0.00129 0.00025 -0.10044 D8 1.94276 -0.00015 -0.00125 -0.00171 -0.00356 1.93920 D9 -2.20750 -0.00114 -0.01408 -0.01814 -0.03186 -2.23936 D10 -0.16405 -0.00186 -0.01492 -0.02114 -0.03566 -0.19972 D11 2.11844 0.00006 -0.00050 -0.01408 -0.01456 2.10388 D12 -2.12130 -0.00066 -0.00134 -0.01708 -0.01836 -2.13966 D13 0.04968 0.00044 0.00913 0.00857 0.01834 0.06803 D14 -3.10511 0.00047 0.00851 0.00998 0.01902 -3.08609 D15 -3.11844 0.00028 0.00680 0.00473 0.01190 -3.10654 D16 0.00995 0.00031 0.00618 0.00614 0.01258 0.02253 D17 -0.02014 -0.00028 -0.00542 -0.00901 -0.01466 -0.03479 D18 3.11275 -0.00031 -0.00570 -0.00789 -0.01398 3.09876 D19 -3.13707 -0.00017 -0.00328 -0.00559 -0.00889 3.13723 D20 -0.00419 -0.00020 -0.00357 -0.00447 -0.00821 -0.01240 D21 0.03507 0.00089 0.00729 0.02667 0.03469 0.06976 D22 2.05694 0.00185 0.00584 0.03567 0.04152 2.09846 D23 -2.06680 -0.00071 0.00739 0.00957 0.01741 -2.04939 D24 -3.09379 0.00086 0.00790 0.02530 0.03404 -3.05975 D25 -1.07192 0.00183 0.00646 0.03429 0.04087 -1.03105 D26 1.08752 -0.00073 0.00800 0.00820 0.01677 1.10429 D27 -0.00837 -0.00022 -0.00457 -0.00353 -0.00834 -0.01672 D28 3.13632 -0.00017 -0.00253 -0.00601 -0.00861 3.12771 D29 3.12123 -0.00019 -0.00518 -0.00226 -0.00778 3.11345 D30 -0.01726 -0.00014 -0.00314 -0.00474 -0.00805 -0.02531 D31 -0.18824 -0.00051 -0.02192 -0.04915 -0.07103 -0.25927 D32 -2.29897 -0.00063 -0.02106 -0.04833 -0.06901 -2.36797 D33 1.98232 -0.00062 -0.02636 -0.04462 -0.07052 1.91180 D34 -0.00340 -0.00002 -0.00078 0.00005 -0.00073 -0.00413 D35 -3.13863 0.00001 -0.00020 -0.00101 -0.00113 -3.13977 D36 3.12957 -0.00006 -0.00102 0.00109 -0.00009 3.12947 D37 -0.00567 -0.00004 -0.00044 0.00002 -0.00050 -0.00616 D38 0.00080 0.00000 0.00023 -0.00091 -0.00069 0.00011 D39 -3.14033 0.00003 0.00180 -0.00193 -0.00005 -3.14038 D40 3.13932 -0.00005 -0.00180 0.00153 -0.00044 3.13888 D41 -0.00181 -0.00002 -0.00023 0.00051 0.00020 -0.00161 D42 0.00508 0.00012 0.00245 0.00262 0.00519 0.01028 D43 3.14031 0.00010 0.00185 0.00370 0.00559 -3.13729 D44 -3.13697 0.00009 0.00088 0.00364 0.00455 -3.13242 D45 -0.00175 0.00007 0.00028 0.00471 0.00495 0.00320 D46 0.20856 -0.00041 0.01718 0.03322 0.04982 0.25838 D47 -1.78775 0.00534 0.02340 0.05184 0.07510 -1.71265 Item Value Threshold Converged? Maximum Force 0.010322 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.097104 0.001800 NO RMS Displacement 0.019006 0.001200 NO Predicted change in Energy=-1.664260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.952652 -0.336599 -0.077695 2 6 0 -5.353383 1.015332 -0.003504 3 6 0 -6.085758 2.206525 -0.030151 4 6 0 -7.577341 2.287272 -0.053487 5 1 0 -3.362047 0.160614 0.085439 6 6 0 -3.944239 1.079414 0.059983 7 6 0 -5.406612 3.441347 -0.020951 8 6 0 -4.017946 3.493021 0.034208 9 6 0 -3.283430 2.302768 0.081145 10 1 0 -5.973651 4.370863 -0.054764 11 1 0 -3.507483 4.453914 0.041780 12 1 0 -2.196053 2.332083 0.128556 13 16 0 -7.756720 -0.478430 -0.156233 14 8 0 -8.299374 1.070051 0.039539 15 8 0 -8.047931 -0.967335 -1.506781 16 1 0 -5.541757 -0.846795 -0.975900 17 1 0 -5.616939 -0.964252 0.763501 18 1 0 -7.950800 2.844018 0.834037 19 1 0 -7.937801 2.772159 -0.983040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480657 0.000000 3 C 2.547049 1.398579 0.000000 4 C 3.086244 2.562483 1.493950 0.000000 5 H 2.642928 2.168842 3.408477 4.723419 0.000000 6 C 2.461254 1.412028 2.421694 3.830304 1.088021 7 C 3.817624 2.426661 1.409293 2.458661 3.867140 8 C 4.292039 2.814917 2.436198 3.759098 3.396729 9 C 3.757158 2.439132 2.806188 4.296050 2.143600 10 H 4.707565 3.412763 2.167379 2.629292 4.956443 11 H 5.379790 3.902979 3.421028 4.611633 4.295984 12 H 4.612639 3.423450 3.894965 5.384553 2.465092 13 S 1.811338 2.833845 3.164964 2.773417 4.447464 14 O 2.738525 2.946813 2.489283 1.418313 5.020596 15 O 2.613486 3.667614 4.012972 3.595273 5.075918 16 H 1.111713 2.109160 3.242398 3.849263 2.625348 17 H 1.101935 2.139278 3.302045 3.883690 2.609527 18 H 3.865253 3.285140 2.152116 1.112266 5.368214 19 H 3.798006 3.274927 2.158241 1.108655 5.375811 6 7 8 9 10 6 C 0.000000 7 C 2.779174 0.000000 8 C 2.414869 1.390721 0.000000 9 C 1.390579 2.411366 1.399436 0.000000 10 H 3.868502 1.089347 2.145531 3.395995 0.000000 11 H 3.402695 2.153118 1.088092 2.163141 2.469454 12 H 2.151752 3.400074 2.162399 1.088804 4.296566 13 S 4.124153 4.572303 5.457758 5.272735 5.167714 14 O 4.355193 3.740959 4.919496 5.165367 4.038965 15 O 4.846052 5.349835 6.205659 5.992958 5.908244 16 H 2.708395 4.395265 4.709174 4.017105 5.315918 17 H 2.733026 4.479832 4.791235 4.072382 5.409274 18 H 4.445843 2.749673 4.065498 4.758587 2.651479 19 H 4.461145 2.789328 4.113357 4.797499 2.697302 11 12 13 14 15 11 H 0.000000 12 H 2.495905 0.000000 13 S 6.513312 6.237075 0.000000 14 O 5.866239 6.233071 1.652451 0.000000 15 O 7.239036 6.914113 1.465541 2.570072 0.000000 16 H 5.768142 4.745400 2.390315 3.508542 2.564619 17 H 5.858942 4.792853 2.379200 3.443540 3.326245 18 H 4.791921 5.820386 3.472314 1.974763 4.473843 19 H 4.848327 5.864894 3.358977 2.018309 3.777598 16 17 18 19 16 H 0.000000 17 H 1.744982 0.000000 18 H 4.764605 4.467080 0.000000 19 H 4.340266 4.732607 1.818543 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721960 -1.305979 -0.242915 2 6 0 -0.595907 -0.641088 -0.126761 3 6 0 -0.775519 0.740469 -0.004029 4 6 0 0.325490 1.748945 -0.055433 5 1 0 -1.604253 -2.559813 -0.201652 6 6 0 -1.728901 -1.483458 -0.103096 7 6 0 -2.073907 1.260905 0.167553 8 6 0 -3.182378 0.421537 0.196895 9 6 0 -3.007372 -0.959568 0.054269 10 1 0 -2.215972 2.335441 0.276487 11 1 0 -4.178902 0.837993 0.328991 12 1 0 -3.868848 -1.625186 0.071774 13 16 0 2.209652 -0.273445 -0.282833 14 8 0 1.633955 1.274798 -0.328774 15 8 0 2.898014 -0.537588 0.983736 16 1 0 0.830105 -2.008264 0.612074 17 1 0 0.758777 -1.957681 -1.130716 18 1 0 0.160571 2.462741 -0.892352 19 1 0 0.407551 2.301634 0.902125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2931023 0.6866513 0.5577613 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 339.9473360123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000245 0.000494 0.000879 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709978621682E-01 A.U. after 17 cycles NFock= 16 Conv=0.23D-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 0.002918389 -0.001766200 -0.002020552 2 6 0.001332911 0.002373982 0.000014699 3 6 0.002758272 0.000764795 0.000671016 4 6 -0.002232153 -0.001505266 -0.003451522 5 1 -0.000102753 -0.000896949 0.000061286 6 6 0.001173398 0.000480796 0.000130685 7 6 0.000635735 0.000587116 0.000626824 8 6 -0.000427127 0.001739857 0.000012461 9 6 0.001548860 -0.001143764 0.000030587 10 1 -0.000639239 0.000209567 -0.000062720 11 1 0.000440665 0.000094054 -0.000057025 12 1 0.000288420 0.000381889 0.000054695 13 16 -0.007271085 -0.002916444 -0.005462949 14 8 -0.003207001 -0.000254828 0.007263288 15 8 0.002443838 0.002042712 0.002483779 16 1 0.000848843 -0.002161366 -0.003269193 17 1 0.000933559 -0.001190712 0.004299253 18 1 -0.001039532 0.002015046 0.000283242 19 1 -0.000403999 0.001145716 -0.001607854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007271085 RMS 0.002212829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006016563 RMS 0.001450184 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 5 6 7 DE= -1.96D-03 DEPred=-1.66D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.6840D+00 6.8191D-01 Trust test= 1.18D+00 RLast= 2.27D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01527 0.01812 0.01820 0.01931 0.02014 Eigenvalues --- 0.02031 0.02121 0.02152 0.02207 0.02290 Eigenvalues --- 0.04008 0.05423 0.06354 0.07720 0.08018 Eigenvalues --- 0.09596 0.11920 0.12596 0.12947 0.13212 Eigenvalues --- 0.15972 0.16000 0.16004 0.16036 0.16511 Eigenvalues --- 0.21875 0.22009 0.22544 0.23340 0.24363 Eigenvalues --- 0.24767 0.30642 0.33645 0.33658 0.33687 Eigenvalues --- 0.33702 0.37175 0.37230 0.37754 0.38989 Eigenvalues --- 0.39856 0.40600 0.41366 0.42700 0.45341 Eigenvalues --- 0.47281 0.48476 0.51963 0.59230 0.64865 Eigenvalues --- 1.15641 RFO step: Lambda=-1.00145244D-03 EMin= 1.52660567D-02 Quartic linear search produced a step of 0.30481. Iteration 1 RMS(Cart)= 0.01820004 RMS(Int)= 0.00059386 Iteration 2 RMS(Cart)= 0.00053358 RMS(Int)= 0.00027132 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00027132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79804 0.00456 -0.00686 0.00614 -0.00052 2.79751 R2 3.42293 0.00602 0.01277 0.01450 0.02738 3.45031 R3 2.10083 0.00395 -0.01483 0.00236 -0.01246 2.08837 R4 2.08235 0.00424 -0.00609 0.00672 0.00063 2.08298 R5 2.64293 0.00212 -0.00215 0.00770 0.00558 2.64851 R6 2.66835 0.00174 -0.00125 0.00873 0.00746 2.67581 R7 2.82316 0.00558 -0.00267 0.00881 0.00605 2.82921 R8 2.66318 0.00145 -0.00174 0.00724 0.00546 2.66864 R9 2.68022 0.00288 -0.00424 0.00070 -0.00370 2.67653 R10 2.10188 0.00158 0.00036 0.00282 0.00319 2.10506 R11 2.09505 0.00198 -0.00026 0.00342 0.00316 2.09821 R12 2.05606 0.00070 -0.00048 0.00288 0.00240 2.05846 R13 2.62781 0.00108 -0.00310 0.00384 0.00078 2.62860 R14 2.62808 0.00121 -0.00284 0.00390 0.00109 2.62917 R15 2.05857 0.00051 -0.00053 0.00228 0.00175 2.06032 R16 2.64455 0.00203 -0.00057 0.00637 0.00587 2.65042 R17 2.05620 0.00029 0.00036 0.00098 0.00134 2.05754 R18 2.05754 0.00030 0.00043 0.00103 0.00145 2.05899 R19 3.12268 0.00237 0.00910 0.00837 0.01731 3.13999 R20 2.76947 -0.00346 -0.00426 -0.00544 -0.00970 2.75978 A1 2.06778 -0.00121 -0.00187 -0.00585 -0.00794 2.05984 A2 1.88591 0.00074 0.01046 0.00905 0.01926 1.90517 A3 1.93748 -0.00011 0.00817 -0.00059 0.00733 1.94481 A4 1.87251 0.00004 -0.00350 -0.00211 -0.00565 1.86686 A5 1.86704 0.00029 -0.01555 -0.00754 -0.02300 1.84405 A6 1.81601 0.00045 0.00328 0.00902 0.01174 1.82776 A7 2.17096 -0.00049 0.00258 -0.00093 0.00146 2.17242 A8 2.03487 0.00035 -0.00087 0.00145 0.00077 2.03564 A9 2.07692 0.00013 -0.00175 -0.00059 -0.00236 2.07455 A10 2.17628 0.00051 -0.00149 -0.00029 -0.00223 2.17405 A11 2.08725 -0.00052 0.00049 -0.00123 -0.00064 2.08660 A12 2.01960 0.00001 0.00101 0.00154 0.00290 2.02249 A13 2.04976 0.00097 0.00617 0.00408 0.00931 2.05907 A14 1.92818 -0.00025 -0.00343 -0.00161 -0.00480 1.92337 A15 1.94052 -0.00018 -0.00525 -0.00064 -0.00588 1.93464 A16 1.77860 -0.00024 0.00039 -0.00111 -0.00078 1.77783 A17 1.83882 0.00026 0.00359 0.00520 0.00946 1.84829 A18 1.91872 -0.00063 -0.00088 -0.00644 -0.00750 1.91122 A19 2.09062 -0.00066 -0.00185 -0.00258 -0.00440 2.08622 A20 2.11162 0.00016 0.00173 0.00049 0.00216 2.11378 A21 2.08092 0.00050 0.00012 0.00210 0.00224 2.08316 A22 2.11065 0.00039 0.00079 0.00077 0.00147 2.11211 A23 2.09046 -0.00064 -0.00143 -0.00198 -0.00336 2.08710 A24 2.08207 0.00026 0.00064 0.00121 0.00190 2.08397 A25 2.08727 0.00007 -0.00077 0.00075 -0.00001 2.08726 A26 2.09616 0.00032 0.00026 0.00148 0.00174 2.09790 A27 2.09975 -0.00038 0.00051 -0.00223 -0.00173 2.09802 A28 2.09245 -0.00023 -0.00054 -0.00025 -0.00076 2.09169 A29 2.09316 0.00050 0.00009 0.00223 0.00231 2.09547 A30 2.09756 -0.00027 0.00045 -0.00197 -0.00154 2.09602 A31 1.82199 0.00209 -0.00087 0.00645 0.00485 1.82685 A32 1.83795 -0.00244 -0.00704 -0.00901 -0.01610 1.82185 A33 1.93535 0.00022 0.00204 0.00234 0.00471 1.94006 A34 2.25141 -0.00216 -0.00804 -0.01485 -0.02362 2.22779 D1 -0.03530 -0.00034 -0.00979 -0.01527 -0.02493 -0.06024 D2 3.13854 -0.00024 -0.00785 -0.01278 -0.02024 3.11829 D3 2.09688 -0.00055 -0.00705 -0.01472 -0.02209 2.07479 D4 -1.01247 -0.00044 -0.00511 -0.01223 -0.01741 -1.02987 D5 -2.20540 0.00035 0.00622 0.00080 0.00718 -2.19822 D6 0.96844 0.00046 0.00815 0.00329 0.01186 0.98031 D7 -0.10044 -0.00037 0.00007 -0.00668 -0.00716 -0.10760 D8 1.93920 -0.00025 -0.00108 -0.00508 -0.00665 1.93255 D9 -2.23936 -0.00053 -0.00971 -0.01288 -0.02258 -2.26195 D10 -0.19972 -0.00041 -0.01087 -0.01127 -0.02208 -0.22180 D11 2.10388 -0.00119 -0.00444 -0.01880 -0.02323 2.08064 D12 -2.13966 -0.00107 -0.00560 -0.01720 -0.02273 -2.16240 D13 0.06803 0.00015 0.00559 0.00368 0.00975 0.07777 D14 -3.08609 0.00017 0.00580 0.00570 0.01194 -3.07415 D15 -3.10654 0.00004 0.00363 0.00117 0.00502 -3.10152 D16 0.02253 0.00007 0.00383 0.00319 0.00721 0.02975 D17 -0.03479 -0.00014 -0.00447 -0.00492 -0.00961 -0.04440 D18 3.09876 -0.00015 -0.00426 -0.00435 -0.00894 3.08983 D19 3.13723 -0.00003 -0.00271 -0.00256 -0.00526 3.13196 D20 -0.01240 -0.00004 -0.00250 -0.00199 -0.00459 -0.01699 D21 0.06976 0.00084 0.01057 0.03462 0.04584 0.11560 D22 2.09846 0.00099 0.01266 0.03468 0.04739 2.14585 D23 -2.04939 -0.00011 0.00531 0.02491 0.03064 -2.01875 D24 -3.05975 0.00082 0.01038 0.03269 0.04374 -3.01601 D25 -1.03105 0.00097 0.01246 0.03274 0.04529 -0.98576 D26 1.10429 -0.00013 0.00511 0.02298 0.02854 1.13283 D27 -0.01672 -0.00005 -0.00254 -0.00195 -0.00466 -0.02138 D28 3.12771 -0.00005 -0.00263 -0.00260 -0.00529 3.12242 D29 3.11345 -0.00002 -0.00237 -0.00011 -0.00269 3.11076 D30 -0.02531 -0.00003 -0.00245 -0.00077 -0.00331 -0.02862 D31 -0.25927 -0.00125 -0.02165 -0.06141 -0.08287 -0.34214 D32 -2.36797 -0.00131 -0.02103 -0.06084 -0.08144 -2.44941 D33 1.91180 -0.00062 -0.02150 -0.05519 -0.07629 1.83551 D34 -0.00413 -0.00002 -0.00022 -0.00056 -0.00082 -0.00494 D35 -3.13977 0.00000 -0.00035 -0.00050 -0.00080 -3.14057 D36 3.12947 -0.00004 -0.00003 -0.00001 -0.00018 3.12930 D37 -0.00616 -0.00002 -0.00015 0.00005 -0.00016 -0.00633 D38 0.00011 0.00000 -0.00021 -0.00061 -0.00081 -0.00070 D39 -3.14038 -0.00002 -0.00002 -0.00105 -0.00101 -3.14139 D40 3.13888 0.00000 -0.00013 0.00004 -0.00019 3.13869 D41 -0.00161 -0.00002 0.00006 -0.00040 -0.00039 -0.00200 D42 0.01028 0.00004 0.00158 0.00187 0.00353 0.01381 D43 -3.13729 0.00002 0.00170 0.00182 0.00353 -3.13375 D44 -3.13242 0.00006 0.00139 0.00231 0.00374 -3.12868 D45 0.00320 0.00004 0.00151 0.00226 0.00374 0.00694 D46 0.25838 0.00100 0.01519 0.04569 0.06037 0.31875 D47 -1.71265 0.00264 0.02289 0.05170 0.07441 -1.63824 Item Value Threshold Converged? Maximum Force 0.006017 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.102628 0.001800 NO RMS Displacement 0.018366 0.001200 NO Predicted change in Energy=-6.307950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.942309 -0.342943 -0.093520 2 6 0 -5.348939 1.010462 -0.005565 3 6 0 -6.085421 2.202630 -0.030430 4 6 0 -7.580544 2.277038 -0.053618 5 1 0 -3.353738 0.161083 0.093424 6 6 0 -3.936451 1.080953 0.064392 7 6 0 -5.406676 3.440975 -0.022014 8 6 0 -4.017714 3.496805 0.036083 9 6 0 -3.278275 2.306151 0.087992 10 1 0 -5.978552 4.368471 -0.059516 11 1 0 -3.508012 4.458918 0.042061 12 1 0 -2.190536 2.340452 0.141048 13 16 0 -7.762185 -0.479729 -0.148057 14 8 0 -8.308181 1.070859 0.093848 15 8 0 -8.051300 -0.934626 -1.505363 16 1 0 -5.553604 -0.851520 -0.994378 17 1 0 -5.621286 -0.978850 0.747646 18 1 0 -7.949431 2.874205 0.811370 19 1 0 -7.938763 2.734636 -0.999719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480381 0.000000 3 C 2.550372 1.401531 0.000000 4 C 3.090260 2.566435 1.497153 0.000000 5 H 2.643802 2.170730 3.412528 4.729142 0.000000 6 C 2.464930 1.415975 2.425948 3.837182 1.089292 7 C 3.822309 2.431255 1.412185 2.466060 3.871120 8 C 4.297036 2.820602 2.440231 3.766914 3.401645 9 C 3.761346 2.444425 2.811549 4.304698 2.146402 10 H 4.711675 3.416950 2.168671 2.634484 4.961366 11 H 5.385355 3.909365 3.426241 4.621177 4.300909 12 H 4.618596 3.430143 3.901094 5.393895 2.470821 13 S 1.825825 2.839847 3.165505 2.764359 4.461318 14 O 2.762480 2.961527 2.497401 1.416358 5.037281 15 O 2.606000 3.651782 3.985283 3.555835 5.081711 16 H 1.105119 2.118163 3.246515 3.844658 2.654824 17 H 1.102267 2.144495 3.307966 3.883494 2.620921 18 H 3.898385 3.302042 2.152713 1.113952 5.384875 19 H 3.778692 3.266238 2.158108 1.110326 5.370344 6 7 8 9 10 6 C 0.000000 7 C 2.781857 0.000000 8 C 2.417384 1.391297 0.000000 9 C 1.390994 2.414543 1.402540 0.000000 10 H 3.872118 1.090274 2.147982 3.400943 0.000000 11 H 3.405100 2.155281 1.088804 2.165477 2.474281 12 H 2.154167 3.403130 2.164890 1.089572 4.301412 13 S 4.137282 4.575613 5.465144 5.284156 5.166646 14 O 4.371841 3.748280 4.929164 5.179376 4.040413 15 O 4.843415 5.323556 6.187362 5.985247 5.874487 16 H 2.733245 4.403702 4.725329 4.039745 5.320042 17 H 2.747415 4.491468 4.807208 4.088530 5.419685 18 H 4.458446 2.735208 4.055503 4.760847 2.622144 19 H 4.459316 2.804691 4.126550 4.804879 2.719528 11 12 13 14 15 11 H 0.000000 12 H 2.496685 0.000000 13 S 6.521071 6.251422 0.000000 14 O 5.875649 6.248174 1.661612 0.000000 15 O 7.219855 6.912696 1.460411 2.577874 0.000000 16 H 5.784410 4.773689 2.394226 3.530931 2.550784 17 H 5.876487 4.812044 2.373785 3.442117 3.314057 18 H 4.778008 5.822293 3.493485 1.973726 4.459240 19 H 4.867239 5.873572 3.329963 2.024972 3.705647 16 17 18 19 16 H 0.000000 17 H 1.747982 0.000000 18 H 4.783486 4.502261 0.000000 19 H 4.306916 4.713169 1.816490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716086 -1.322209 -0.225001 2 6 0 -0.597230 -0.646656 -0.123239 3 6 0 -0.769089 0.738655 0.001920 4 6 0 0.342823 1.740125 -0.044743 5 1 0 -1.620724 -2.558705 -0.215966 6 6 0 -1.741036 -1.481238 -0.110384 7 6 0 -2.067508 1.266759 0.173618 8 6 0 -3.182624 0.435042 0.195292 9 6 0 -3.017086 -0.949414 0.043641 10 1 0 -2.199988 2.342780 0.289056 11 1 0 -4.177712 0.856465 0.328321 12 1 0 -3.885353 -1.607601 0.052019 13 16 0 2.214406 -0.280384 -0.282230 14 8 0 1.641151 1.276746 -0.369851 15 8 0 2.876842 -0.527071 0.995707 16 1 0 0.835933 -2.012693 0.629491 17 1 0 0.768683 -1.968140 -1.116628 18 1 0 0.156472 2.484463 -0.852286 19 1 0 0.442243 2.265777 0.928205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2834112 0.6859077 0.5575573 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 339.7196910257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000994 0.000407 0.001548 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.719141844377E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 -0.003973856 -0.000278700 0.002474717 2 6 0.003210458 0.005076702 -0.000568683 3 6 0.003978431 -0.001439961 0.000857494 4 6 -0.000704039 0.002152408 -0.003856654 5 1 -0.000404530 -0.000136208 -0.000044529 6 6 -0.001244445 0.000655435 0.000073102 7 6 0.000144087 -0.001377144 0.000727300 8 6 -0.000591853 -0.000430628 -0.000016184 9 6 -0.000548184 -0.000294755 -0.000030339 10 1 -0.000158729 -0.000243184 0.000026409 11 1 0.000072350 -0.000366115 -0.000027789 12 1 -0.000343159 0.000246508 -0.000013212 13 16 -0.002957055 0.001373856 -0.002462321 14 8 0.000034749 -0.004033104 0.006911415 15 8 0.000141035 0.000411322 -0.001517139 16 1 0.002233185 -0.002215553 -0.004902459 17 1 0.002328919 -0.000788570 0.003663378 18 1 -0.000980762 0.001337446 -0.000109536 19 1 -0.000236602 0.000350246 -0.001184969 ------------------------------------------------------------------- Cartesian Forces: Max 0.006911415 RMS 0.002068729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005801412 RMS 0.001115850 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 6 7 8 DE= -9.16D-04 DEPred=-6.31D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.6840D+00 6.5278D-01 Trust test= 1.45D+00 RLast= 2.18D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.01812 0.01823 0.01918 0.02015 Eigenvalues --- 0.02025 0.02122 0.02153 0.02206 0.02290 Eigenvalues --- 0.03905 0.05345 0.06529 0.07806 0.08108 Eigenvalues --- 0.09648 0.12508 0.12769 0.13166 0.13561 Eigenvalues --- 0.15923 0.16000 0.16001 0.16038 0.16622 Eigenvalues --- 0.21998 0.22263 0.22539 0.23288 0.24470 Eigenvalues --- 0.24876 0.33550 0.33646 0.33687 0.33699 Eigenvalues --- 0.35486 0.37193 0.37237 0.37728 0.39568 Eigenvalues --- 0.39843 0.40653 0.41531 0.43045 0.46384 Eigenvalues --- 0.48467 0.48619 0.54255 0.59701 0.64984 Eigenvalues --- 1.15847 RFO step: Lambda=-1.09474628D-03 EMin= 6.29135052D-03 Quartic linear search produced a step of 1.01048. Iteration 1 RMS(Cart)= 0.03812040 RMS(Int)= 0.00247948 Iteration 2 RMS(Cart)= 0.00236993 RMS(Int)= 0.00097990 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00097984 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79751 0.00300 -0.00053 -0.00142 -0.00091 2.79660 R2 3.45031 0.00203 0.02766 0.01508 0.04332 3.49363 R3 2.08837 0.00580 -0.01259 0.00320 -0.00939 2.07898 R4 2.08298 0.00393 0.00064 0.00425 0.00488 2.08787 R5 2.64851 -0.00192 0.00564 -0.00835 -0.00253 2.64598 R6 2.67581 -0.00212 0.00754 -0.00754 -0.00009 2.67572 R7 2.82921 0.00272 0.00612 -0.00013 0.00550 2.83471 R8 2.66864 -0.00183 0.00552 -0.00718 -0.00185 2.66679 R9 2.67653 0.00322 -0.00373 0.00132 -0.00330 2.67323 R10 2.10506 0.00096 0.00322 0.00168 0.00490 2.10997 R11 2.09821 0.00123 0.00319 0.00153 0.00472 2.10293 R12 2.05846 -0.00010 0.00243 -0.00118 0.00125 2.05971 R13 2.62860 -0.00101 0.00079 -0.00615 -0.00517 2.62343 R14 2.62917 -0.00095 0.00110 -0.00590 -0.00471 2.62446 R15 2.06032 -0.00012 0.00177 -0.00114 0.00063 2.06095 R16 2.65042 -0.00095 0.00593 -0.00502 0.00119 2.65161 R17 2.05754 -0.00029 0.00136 -0.00138 -0.00002 2.05752 R18 2.05899 -0.00034 0.00147 -0.00158 -0.00011 2.05888 R19 3.13999 -0.00090 0.01749 0.00770 0.02444 3.16444 R20 2.75978 0.00125 -0.00980 0.00145 -0.00835 2.75143 A1 2.05984 -0.00043 -0.00802 -0.00470 -0.01339 2.04645 A2 1.90517 -0.00058 0.01947 0.00147 0.02042 1.92559 A3 1.94481 -0.00107 0.00741 -0.00427 0.00313 1.94793 A4 1.86686 0.00048 -0.00571 0.00063 -0.00494 1.86192 A5 1.84405 0.00136 -0.02324 0.00053 -0.02258 1.82147 A6 1.82776 0.00041 0.01187 0.00803 0.01944 1.84720 A7 2.17242 -0.00032 0.00147 0.00074 0.00148 2.17390 A8 2.03564 -0.00031 0.00078 -0.00187 -0.00029 2.03535 A9 2.07455 0.00063 -0.00239 0.00105 -0.00147 2.07308 A10 2.17405 0.00096 -0.00226 0.00225 -0.00215 2.17189 A11 2.08660 -0.00018 -0.00065 -0.00003 -0.00019 2.08642 A12 2.02249 -0.00078 0.00293 -0.00220 0.00237 2.02487 A13 2.05907 -0.00079 0.00941 -0.00384 0.00097 2.06005 A14 1.92337 0.00015 -0.00485 -0.00009 -0.00355 1.91983 A15 1.93464 0.00055 -0.00594 -0.00019 -0.00562 1.92901 A16 1.77783 0.00009 -0.00078 -0.00187 -0.00221 1.77562 A17 1.84829 0.00048 0.00956 0.00988 0.02182 1.87011 A18 1.91122 -0.00053 -0.00758 -0.00407 -0.01203 1.89919 A19 2.08622 -0.00036 -0.00444 -0.00266 -0.00699 2.07923 A20 2.11378 -0.00013 0.00218 -0.00012 0.00184 2.11561 A21 2.08316 0.00049 0.00227 0.00278 0.00515 2.08831 A22 2.11211 0.00008 0.00148 0.00000 0.00106 2.11317 A23 2.08710 -0.00031 -0.00340 -0.00163 -0.00482 2.08228 A24 2.08397 0.00023 0.00192 0.00164 0.00377 2.08774 A25 2.08726 -0.00011 -0.00001 -0.00024 -0.00019 2.08707 A26 2.09790 0.00030 0.00175 0.00148 0.00320 2.10110 A27 2.09802 -0.00019 -0.00174 -0.00124 -0.00301 2.09501 A28 2.09169 -0.00028 -0.00077 -0.00070 -0.00131 2.09037 A29 2.09547 0.00040 0.00233 0.00185 0.00411 2.09957 A30 2.09602 -0.00013 -0.00156 -0.00116 -0.00279 2.09322 A31 1.82685 0.00062 0.00491 -0.00304 -0.00147 1.82538 A32 1.82185 0.00002 -0.01627 -0.00213 -0.01844 1.80341 A33 1.94006 -0.00006 0.00476 0.00158 0.00769 1.94775 A34 2.22779 -0.00050 -0.02387 -0.01525 -0.04289 2.18489 D1 -0.06024 0.00001 -0.02519 -0.01776 -0.04265 -0.10289 D2 3.11829 0.00005 -0.02046 -0.01510 -0.03456 3.08373 D3 2.07479 -0.00015 -0.02233 -0.01916 -0.04220 2.03258 D4 -1.02987 -0.00011 -0.01759 -0.01651 -0.03411 -1.06398 D5 -2.19822 -0.00060 0.00725 -0.01095 -0.00386 -2.20208 D6 0.98031 -0.00056 0.01199 -0.00829 0.00423 0.98453 D7 -0.10760 -0.00079 -0.00723 -0.01423 -0.02289 -0.13049 D8 1.93255 -0.00060 -0.00672 -0.01464 -0.02264 1.90990 D9 -2.26195 -0.00011 -0.02282 -0.01336 -0.03648 -2.29842 D10 -0.22180 0.00009 -0.02231 -0.01378 -0.03623 -0.25803 D11 2.08064 -0.00138 -0.02348 -0.02291 -0.04655 2.03410 D12 -2.16240 -0.00118 -0.02297 -0.02332 -0.04630 -2.20870 D13 0.07777 -0.00003 0.00985 0.00076 0.01173 0.08950 D14 -3.07415 -0.00002 0.01207 0.00407 0.01725 -3.05689 D15 -3.10152 -0.00009 0.00507 -0.00201 0.00350 -3.09802 D16 0.02975 -0.00008 0.00729 0.00130 0.00903 0.03877 D17 -0.04440 -0.00001 -0.00971 -0.00305 -0.01335 -0.05775 D18 3.08983 0.00000 -0.00903 -0.00340 -0.01327 3.07656 D19 3.13196 0.00005 -0.00532 -0.00055 -0.00581 3.12615 D20 -0.01699 0.00006 -0.00464 -0.00090 -0.00574 -0.02273 D21 0.11560 0.00075 0.04632 0.05654 0.10443 0.22003 D22 2.14585 0.00045 0.04789 0.05142 0.09944 2.24529 D23 -2.01875 0.00024 0.03096 0.04611 0.07840 -1.94035 D24 -3.01601 0.00074 0.04420 0.05333 0.09910 -2.91691 D25 -0.98576 0.00044 0.04576 0.04821 0.09411 -0.89166 D26 1.13283 0.00023 0.02884 0.04289 0.07306 1.20589 D27 -0.02138 0.00007 -0.00471 -0.00052 -0.00563 -0.02701 D28 3.12242 0.00003 -0.00534 -0.00095 -0.00644 3.11598 D29 3.11076 0.00009 -0.00272 0.00253 -0.00058 3.11018 D30 -0.02862 0.00005 -0.00335 0.00210 -0.00139 -0.03001 D31 -0.34214 -0.00168 -0.08374 -0.09743 -0.18001 -0.52215 D32 -2.44941 -0.00149 -0.08229 -0.09377 -0.17444 -2.62385 D33 1.83551 -0.00111 -0.07709 -0.09209 -0.16816 1.66736 D34 -0.00494 -0.00001 -0.00082 -0.00030 -0.00123 -0.00617 D35 -3.14057 -0.00001 -0.00081 -0.00024 -0.00097 -3.14154 D36 3.12930 0.00000 -0.00018 -0.00067 -0.00120 3.12809 D37 -0.00633 0.00000 -0.00017 -0.00061 -0.00095 -0.00728 D38 -0.00070 -0.00001 -0.00081 -0.00067 -0.00141 -0.00211 D39 -3.14139 -0.00004 -0.00102 -0.00097 -0.00185 3.13994 D40 3.13869 0.00003 -0.00019 -0.00024 -0.00062 3.13807 D41 -0.00200 0.00000 -0.00040 -0.00054 -0.00105 -0.00305 D42 0.01381 -0.00002 0.00357 0.00107 0.00481 0.01862 D43 -3.13375 -0.00002 0.00357 0.00102 0.00458 -3.12917 D44 -3.12868 0.00001 0.00378 0.00137 0.00525 -3.12343 D45 0.00694 0.00001 0.00378 0.00132 0.00502 0.01196 D46 0.31875 0.00163 0.06100 0.07296 0.13219 0.45095 D47 -1.63824 0.00130 0.07519 0.07633 0.15098 -1.48726 Item Value Threshold Converged? Maximum Force 0.005801 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.217379 0.001800 NO RMS Displacement 0.038820 0.001200 NO Predicted change in Energy=-8.499266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.925150 -0.349333 -0.118619 2 6 0 -5.341182 1.005984 -0.008179 3 6 0 -6.081783 2.194075 -0.030174 4 6 0 -7.580161 2.259341 -0.058488 5 1 0 -3.348303 0.162574 0.103767 6 6 0 -3.929656 1.083981 0.071598 7 6 0 -5.408266 3.434146 -0.020336 8 6 0 -4.022315 3.496682 0.042944 9 6 0 -3.277265 2.309054 0.100657 10 1 0 -5.988116 4.356897 -0.061883 11 1 0 -3.514170 4.459609 0.048344 12 1 0 -2.190320 2.351612 0.162154 13 16 0 -7.769367 -0.478250 -0.129092 14 8 0 -8.302462 1.072780 0.208879 15 8 0 -8.071233 -0.861708 -1.500861 16 1 0 -5.568709 -0.845685 -1.033447 17 1 0 -5.609841 -0.997683 0.718589 18 1 0 -7.948225 2.936231 0.749612 19 1 0 -7.935392 2.645663 -1.039783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479899 0.000000 3 C 2.549760 1.400190 0.000000 4 C 3.089960 2.566410 1.500066 0.000000 5 H 2.636597 2.166896 3.408349 4.725609 0.000000 6 C 2.464258 1.415928 2.423699 3.837262 1.089952 7 C 3.819887 2.429118 1.411204 2.469565 3.868078 8 C 4.294033 2.818794 2.437938 3.768232 3.402097 9 C 3.758510 2.443274 2.809922 4.306125 2.147657 10 H 4.706993 3.413213 2.165082 2.633317 4.958668 11 H 5.382065 3.907517 3.425120 4.624378 4.300591 12 H 4.617671 3.430401 3.899396 5.395144 2.477139 13 S 1.848747 2.848448 3.162126 2.745029 4.473330 14 O 2.789493 2.969976 2.499172 1.414613 5.038175 15 O 2.603612 3.628989 3.931748 3.473116 5.092156 16 H 1.100148 2.128761 3.241904 3.825921 2.690733 17 H 1.104851 2.148267 3.312203 3.885127 2.615102 18 H 3.954945 3.331182 2.154639 1.116548 5.410135 19 H 3.722851 3.237697 2.158497 1.112822 5.339927 6 7 8 9 10 6 C 0.000000 7 C 2.778131 0.000000 8 C 2.414650 1.388804 0.000000 9 C 1.388259 2.412807 1.403172 0.000000 10 H 3.868728 1.090606 2.148332 3.401293 0.000000 11 H 3.401181 2.154969 1.088792 2.164197 2.478529 12 H 2.154154 3.400053 2.163701 1.089514 4.300536 13 S 4.150207 4.570937 5.465353 5.291581 5.153253 14 O 4.374974 3.742320 4.921635 5.176166 4.026777 15 O 4.838491 5.266660 6.145945 5.966635 5.800334 16 H 2.762468 4.401032 4.733509 4.060700 5.309115 17 H 2.752261 4.497527 4.814151 4.093563 5.424366 18 H 4.476542 2.700395 4.028182 4.757348 2.553202 19 H 4.440714 2.836784 4.148338 4.807501 2.770649 11 12 13 14 15 11 H 0.000000 12 H 2.491823 0.000000 13 S 6.520785 6.262484 0.000000 14 O 5.867207 6.244667 1.674547 0.000000 15 O 7.175185 6.904794 1.455992 2.592088 0.000000 16 H 5.791161 4.802674 2.407439 3.563326 2.545852 17 H 5.884139 4.818767 2.377378 3.434651 3.317062 18 H 4.740601 5.817246 3.530268 1.972391 4.416345 19 H 4.901186 5.876817 3.258183 2.041533 3.540155 16 17 18 19 16 H 0.000000 17 H 1.759098 0.000000 18 H 4.810851 4.576536 0.000000 19 H 4.217907 4.666265 1.812879 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703233 -1.348228 -0.192634 2 6 0 -0.601426 -0.654037 -0.114769 3 6 0 -0.757400 0.731480 0.013876 4 6 0 0.371327 1.718946 -0.019039 5 1 0 -1.642950 -2.550446 -0.234344 6 6 0 -1.756813 -1.472515 -0.119906 7 6 0 -2.049422 1.273621 0.181977 8 6 0 -3.173536 0.458099 0.190198 9 6 0 -3.025235 -0.927565 0.026383 10 1 0 -2.164256 2.351056 0.305944 11 1 0 -4.165004 0.888234 0.322271 12 1 0 -3.904123 -1.571427 0.020289 13 16 0 2.219197 -0.293851 -0.282124 14 8 0 1.637764 1.266635 -0.457994 15 8 0 2.841941 -0.490262 1.019231 16 1 0 0.833316 -2.015526 0.672304 17 1 0 0.766815 -1.995972 -1.085428 18 1 0 0.150373 2.526967 -0.757253 19 1 0 0.516676 2.178930 0.983788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2791172 0.6872499 0.5602763 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 339.8287902729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003002 0.000366 0.002531 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.731668808926E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 -0.012737055 -0.000303745 0.007672933 2 6 0.003232153 0.003593036 -0.001625222 3 6 0.001138277 -0.002858131 0.001085238 4 6 -0.000542217 0.006452392 -0.004461058 5 1 -0.000013363 0.000248757 -0.000104164 6 6 -0.001309650 -0.002120369 0.000192870 7 6 -0.001792242 0.000004529 0.000752301 8 6 0.001263726 0.000079325 -0.000016627 9 6 0.000548594 0.001218015 0.000080159 10 1 0.000209593 0.000016618 0.000113442 11 1 -0.000092054 -0.000186571 0.000024285 12 1 -0.000267478 -0.000004660 -0.000057306 13 16 0.003785716 0.005797642 0.000946018 14 8 0.004009811 -0.008446718 0.005294459 15 8 -0.002328571 -0.000610508 -0.005117553 16 1 0.002834874 -0.001853317 -0.005420323 17 1 0.003068625 -0.000100740 0.001600528 18 1 -0.000944318 0.000184061 -0.000684126 19 1 -0.000064422 -0.001109615 -0.000275855 ------------------------------------------------------------------- Cartesian Forces: Max 0.012737055 RMS 0.003204061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006261908 RMS 0.001424052 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= -1.25D-03 DEPred=-8.50D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 1.6840D+00 1.3579D+00 Trust test= 1.47D+00 RLast= 4.53D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.01813 0.01824 0.01935 0.02017 Eigenvalues --- 0.02027 0.02124 0.02154 0.02206 0.02291 Eigenvalues --- 0.03952 0.05320 0.06633 0.07865 0.08262 Eigenvalues --- 0.09770 0.12440 0.12767 0.13144 0.13325 Eigenvalues --- 0.15983 0.16000 0.16001 0.16094 0.16594 Eigenvalues --- 0.21865 0.22000 0.22497 0.23177 0.24421 Eigenvalues --- 0.24818 0.33645 0.33687 0.33692 0.33709 Eigenvalues --- 0.37095 0.37223 0.37336 0.38434 0.38847 Eigenvalues --- 0.39828 0.40579 0.41913 0.43932 0.46254 Eigenvalues --- 0.48466 0.50033 0.57417 0.60341 0.66104 Eigenvalues --- 1.15123 RFO step: Lambda=-1.45773498D-03 EMin= 2.58646219D-03 Quartic linear search produced a step of 0.98646. Iteration 1 RMS(Cart)= 0.05653516 RMS(Int)= 0.01550012 Iteration 2 RMS(Cart)= 0.01378947 RMS(Int)= 0.00268090 Iteration 3 RMS(Cart)= 0.00031491 RMS(Int)= 0.00266789 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00266789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79660 0.00229 -0.00090 0.00462 0.00685 2.80345 R2 3.49363 -0.00457 0.04273 -0.00012 0.04448 3.53810 R3 2.07898 0.00626 -0.00927 0.00916 -0.00011 2.07887 R4 2.08787 0.00215 0.00482 0.00268 0.00750 2.09537 R5 2.64598 -0.00099 -0.00250 0.00282 0.00080 2.64678 R6 2.67572 -0.00098 -0.00009 0.00161 0.00128 2.67700 R7 2.83471 0.00075 0.00543 0.00276 0.00653 2.84124 R8 2.66679 -0.00021 -0.00183 0.00326 0.00086 2.66765 R9 2.67323 0.00342 -0.00325 0.00496 -0.00111 2.67212 R10 2.10997 -0.00007 0.00484 -0.00022 0.00462 2.11459 R11 2.10293 -0.00012 0.00465 -0.00096 0.00369 2.10662 R12 2.05971 -0.00022 0.00123 0.00025 0.00148 2.06119 R13 2.62343 0.00115 -0.00510 0.00327 -0.00125 2.62218 R14 2.62446 0.00108 -0.00465 0.00332 -0.00108 2.62338 R15 2.06095 -0.00010 0.00062 0.00048 0.00110 2.06204 R16 2.65161 -0.00015 0.00118 0.00378 0.00579 2.65740 R17 2.05752 -0.00021 -0.00002 0.00062 0.00060 2.05812 R18 2.05888 -0.00027 -0.00011 0.00044 0.00033 2.05922 R19 3.16444 -0.00484 0.02411 -0.00288 0.01918 3.18362 R20 2.75143 0.00547 -0.00824 0.00577 -0.00246 2.74897 A1 2.04645 0.00068 -0.01321 -0.00173 -0.01664 2.02981 A2 1.92559 -0.00170 0.02014 -0.00650 0.01305 1.93864 A3 1.94793 -0.00155 0.00308 -0.00545 -0.00179 1.94614 A4 1.86192 0.00062 -0.00487 0.00042 -0.00401 1.85791 A5 1.82147 0.00191 -0.02227 0.01075 -0.01115 1.81032 A6 1.84720 0.00024 0.01918 0.00404 0.02281 1.87001 A7 2.17390 -0.00067 0.00146 -0.00295 -0.00354 2.17036 A8 2.03535 -0.00016 -0.00028 0.00117 0.00334 2.03869 A9 2.07308 0.00084 -0.00145 0.00182 -0.00011 2.07297 A10 2.17189 0.00032 -0.00212 -0.00182 -0.01075 2.16114 A11 2.08642 0.00009 -0.00018 -0.00033 0.00109 2.08751 A12 2.02487 -0.00041 0.00234 0.00216 0.00966 2.03453 A13 2.06005 -0.00280 0.00096 -0.01549 -0.02807 2.03198 A14 1.91983 0.00077 -0.00350 0.00650 0.00723 1.92705 A15 1.92901 0.00160 -0.00555 0.00550 0.00210 1.93111 A16 1.77562 0.00046 -0.00218 -0.00289 -0.00213 1.77349 A17 1.87011 0.00029 0.02153 0.00754 0.03461 1.90472 A18 1.89919 -0.00034 -0.01186 -0.00121 -0.01392 1.88527 A19 2.07923 0.00035 -0.00689 0.00072 -0.00587 2.07337 A20 2.11561 -0.00047 0.00181 -0.00132 -0.00012 2.11550 A21 2.08831 0.00011 0.00508 0.00060 0.00598 2.09429 A22 2.11317 -0.00030 0.00104 -0.00077 -0.00100 2.11217 A23 2.08228 0.00035 -0.00476 0.00091 -0.00321 2.07907 A24 2.08774 -0.00004 0.00371 -0.00014 0.00421 2.09195 A25 2.08707 -0.00010 -0.00018 0.00032 0.00030 2.08738 A26 2.10110 0.00005 0.00316 0.00031 0.00339 2.10449 A27 2.09501 0.00004 -0.00297 -0.00063 -0.00369 2.09132 A28 2.09037 -0.00006 -0.00129 0.00037 -0.00043 2.08994 A29 2.09957 0.00004 0.00405 0.00026 0.00406 2.10364 A30 2.09322 0.00002 -0.00276 -0.00063 -0.00363 2.08959 A31 1.82538 -0.00009 -0.00145 -0.00637 -0.01772 1.80766 A32 1.80341 0.00272 -0.01819 0.00377 -0.01442 1.78899 A33 1.94775 -0.00087 0.00759 -0.00210 0.00839 1.95614 A34 2.18489 0.00176 -0.04231 -0.01312 -0.06776 2.11714 D1 -0.10289 0.00033 -0.04207 -0.01287 -0.05446 -0.15735 D2 3.08373 0.00018 -0.03409 -0.01422 -0.04698 3.03675 D3 2.03258 0.00025 -0.04163 -0.01911 -0.06172 1.97086 D4 -1.06398 0.00010 -0.03365 -0.02046 -0.05424 -1.11823 D5 -2.20208 -0.00150 -0.00381 -0.02164 -0.02576 -2.22785 D6 0.98453 -0.00165 0.00417 -0.02298 -0.01828 0.96625 D7 -0.13049 -0.00107 -0.02258 -0.01928 -0.04371 -0.17419 D8 1.90990 -0.00095 -0.02234 -0.02259 -0.04700 1.86291 D9 -2.29842 0.00020 -0.03598 -0.00974 -0.04600 -2.34442 D10 -0.25803 0.00033 -0.03574 -0.01305 -0.04929 -0.30732 D11 2.03410 -0.00112 -0.04592 -0.01898 -0.06512 1.96898 D12 -2.20870 -0.00099 -0.04567 -0.02228 -0.06841 -2.27711 D13 0.08950 -0.00045 0.01157 -0.00737 0.00553 0.09503 D14 -3.05689 -0.00043 0.01702 -0.00368 0.01460 -3.04230 D15 -3.09802 -0.00031 0.00345 -0.00602 -0.00201 -3.10003 D16 0.03877 -0.00030 0.00890 -0.00233 0.00706 0.04583 D17 -0.05775 0.00021 -0.01317 0.00222 -0.01168 -0.06943 D18 3.07656 0.00029 -0.01309 0.00201 -0.01209 3.06446 D19 3.12615 0.00011 -0.00573 0.00108 -0.00454 3.12162 D20 -0.02273 0.00018 -0.00566 0.00087 -0.00495 -0.02768 D21 0.22003 0.00037 0.10302 0.06716 0.17138 0.39141 D22 2.24529 -0.00030 0.09809 0.05808 0.15563 2.40092 D23 -1.94035 0.00080 0.07734 0.06427 0.14429 -1.79606 D24 -2.91691 0.00036 0.09776 0.06360 0.16258 -2.75433 D25 -0.89166 -0.00031 0.09283 0.05451 0.14684 -0.74482 D26 1.20589 0.00079 0.07207 0.06071 0.13550 1.34139 D27 -0.02701 0.00024 -0.00555 0.00238 -0.00362 -0.03063 D28 3.11598 0.00014 -0.00635 0.00210 -0.00441 3.11158 D29 3.11018 0.00026 -0.00058 0.00575 0.00475 3.11492 D30 -0.03001 0.00016 -0.00137 0.00548 0.00396 -0.02605 D31 -0.52215 -0.00211 -0.17757 -0.10966 -0.28330 -0.80545 D32 -2.62385 -0.00187 -0.17208 -0.10715 -0.27567 -2.89952 D33 1.66736 -0.00180 -0.16588 -0.10732 -0.27205 1.39530 D34 -0.00617 0.00002 -0.00121 0.00065 -0.00069 -0.00687 D35 -3.14154 -0.00003 -0.00096 0.00002 -0.00086 3.14079 D36 3.12809 0.00010 -0.00119 0.00044 -0.00116 3.12693 D37 -0.00728 0.00004 -0.00093 -0.00019 -0.00132 -0.00860 D38 -0.00211 -0.00002 -0.00140 -0.00080 -0.00211 -0.00422 D39 3.13994 -0.00007 -0.00182 -0.00052 -0.00219 3.13776 D40 3.13807 0.00008 -0.00061 -0.00053 -0.00132 3.13676 D41 -0.00305 0.00003 -0.00104 -0.00024 -0.00140 -0.00445 D42 0.01862 -0.00012 0.00475 -0.00070 0.00424 0.02287 D43 -3.12917 -0.00006 0.00452 -0.00007 0.00443 -3.12474 D44 -3.12343 -0.00007 0.00518 -0.00098 0.00433 -3.11911 D45 0.01196 -0.00001 0.00495 -0.00035 0.00451 0.01647 D46 0.45095 0.00256 0.13040 0.08283 0.20825 0.65920 D47 -1.48726 -0.00017 0.14893 0.08271 0.23064 -1.25663 Item Value Threshold Converged? Maximum Force 0.006262 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.335429 0.001800 NO RMS Displacement 0.065521 0.001200 NO Predicted change in Energy=-1.160752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.912296 -0.356459 -0.149568 2 6 0 -5.330459 1.001307 -0.012535 3 6 0 -6.076666 2.186449 -0.030682 4 6 0 -7.578961 2.228985 -0.074014 5 1 0 -3.339149 0.162356 0.113360 6 6 0 -3.919389 1.085352 0.080146 7 6 0 -5.410011 3.430651 -0.013025 8 6 0 -4.025327 3.499365 0.058517 9 6 0 -3.273255 2.312700 0.119506 10 1 0 -5.998027 4.348846 -0.055952 11 1 0 -3.518183 4.463145 0.068107 12 1 0 -2.187185 2.364447 0.191629 13 16 0 -7.780498 -0.467679 -0.095799 14 8 0 -8.254669 1.075330 0.386381 15 8 0 -8.120146 -0.734993 -1.484794 16 1 0 -5.599186 -0.827651 -1.093040 17 1 0 -5.585254 -1.023792 0.673348 18 1 0 -7.967552 3.011642 0.624980 19 1 0 -7.935705 2.475966 -1.100881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483523 0.000000 3 C 2.550987 1.400613 0.000000 4 C 3.077012 2.562564 1.503521 0.000000 5 H 2.638065 2.164487 3.407594 4.720388 0.000000 6 C 2.470479 1.416606 2.424571 3.837203 1.090735 7 C 3.822713 2.430647 1.411658 2.480335 3.871201 8 C 4.297828 2.819346 2.437149 3.776207 3.407268 9 C 3.763157 2.443210 2.810269 4.310866 2.151362 10 H 4.707017 3.413730 2.163974 2.644520 4.962358 11 H 5.385884 3.908347 3.426214 4.636980 4.304752 12 H 4.625602 3.432201 3.899893 5.400015 2.486433 13 S 1.872282 2.857892 3.154629 2.704273 4.490688 14 O 2.797136 2.952223 2.480368 1.414025 5.007035 15 O 2.607819 3.600644 3.850334 3.326913 5.120280 16 H 1.100090 2.141213 3.231314 3.781659 2.746504 17 H 1.108820 2.153226 3.323070 3.887670 2.601062 18 H 4.020958 3.376704 2.164782 1.118993 5.459148 19 H 3.608574 3.185345 2.164526 1.114775 5.287296 6 7 8 9 10 6 C 0.000000 7 C 2.780479 0.000000 8 C 2.416433 1.388233 0.000000 9 C 1.387596 2.415183 1.406238 0.000000 10 H 3.871648 1.091186 2.150876 3.406033 0.000000 11 H 3.401558 2.156766 1.089110 2.164959 2.485575 12 H 2.156163 3.400777 2.164376 1.089691 4.303679 13 S 4.165457 4.563227 5.464665 5.300199 5.135923 14 O 4.346094 3.714720 4.885773 5.139727 4.000500 15 O 4.838291 5.183003 6.089264 5.945970 5.691256 16 H 2.803153 4.397198 4.746175 4.091702 5.294407 17 H 2.752360 4.510420 4.823934 4.096860 5.437601 18 H 4.516089 2.669013 4.012467 4.772887 2.476047 19 H 4.411284 2.911011 4.205069 4.822286 2.890355 11 12 13 14 15 11 H 0.000000 12 H 2.488242 0.000000 13 S 6.519757 6.276042 0.000000 14 O 5.832057 6.205974 1.684699 0.000000 15 O 7.114085 6.900503 1.454690 2.607040 0.000000 16 H 5.802703 4.845783 2.425323 3.586309 2.552899 17 H 5.894538 4.822768 2.391641 3.407997 3.341655 18 H 4.713157 5.832606 3.558115 1.971971 4.302522 19 H 4.982963 5.893089 3.114374 2.067720 3.239083 16 17 18 19 16 H 0.000000 17 H 1.777299 0.000000 18 H 4.827102 4.686407 0.000000 19 H 4.046389 4.573928 1.807363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692863 -1.380598 -0.144255 2 6 0 -0.605925 -0.665210 -0.097257 3 6 0 -0.739346 0.723020 0.032099 4 6 0 0.420413 1.679805 0.022197 5 1 0 -1.673507 -2.542327 -0.244583 6 6 0 -1.776163 -1.463052 -0.124872 7 6 0 -2.023325 1.288760 0.187391 8 6 0 -3.161296 0.493698 0.177921 9 6 0 -3.035979 -0.896366 0.006102 10 1 0 -2.115941 2.368390 0.315873 11 1 0 -4.148187 0.937355 0.301912 12 1 0 -3.928882 -1.520541 -0.017466 13 16 0 2.223978 -0.311985 -0.282793 14 8 0 1.607038 1.223861 -0.597079 15 8 0 2.797156 -0.408636 1.050717 16 1 0 0.831052 -2.008712 0.748255 17 1 0 0.757390 -2.048392 -1.027074 18 1 0 0.177041 2.581715 -0.593818 19 1 0 0.656364 2.022132 1.056538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2826253 0.6894588 0.5657933 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 340.1369277447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007042 0.000078 0.003305 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748434985479E-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 -0.017797899 0.000545506 0.011287750 2 6 0.002474404 0.001526743 -0.002715673 3 6 0.000139261 -0.002501092 0.000961873 4 6 0.000133076 0.010502061 -0.004176991 5 1 0.000224886 0.000917676 -0.000131071 6 6 -0.002038803 -0.003048711 0.000255938 7 6 -0.002568756 -0.000534090 0.000848066 8 6 0.002601498 -0.001609364 0.000061821 9 6 -0.000653572 0.003089073 0.000058794 10 1 0.000701515 -0.000137551 0.000206913 11 1 -0.000445000 -0.000354107 0.000068260 12 1 -0.000513932 -0.000291470 -0.000134417 13 16 0.011514431 0.006260200 0.004144740 14 8 0.005339068 -0.010841255 0.001127504 15 8 -0.004356091 -0.000141632 -0.006679036 16 1 0.002469624 -0.000743961 -0.003703839 17 1 0.002758256 0.000996082 -0.001427304 18 1 -0.000210388 -0.001038473 -0.001214057 19 1 0.000228422 -0.002595637 0.001160730 ------------------------------------------------------------------- Cartesian Forces: Max 0.017797899 RMS 0.004351817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011046709 RMS 0.001995855 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.68D-03 DEPred=-1.16D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-01 DXNew= 2.2836D+00 2.1433D+00 Trust test= 1.44D+00 RLast= 7.14D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.01818 0.01830 0.01959 0.02020 Eigenvalues --- 0.02035 0.02125 0.02156 0.02207 0.02292 Eigenvalues --- 0.04016 0.05417 0.06773 0.07864 0.08300 Eigenvalues --- 0.09977 0.12231 0.12557 0.12891 0.13047 Eigenvalues --- 0.15989 0.16000 0.16006 0.16140 0.16360 Eigenvalues --- 0.20660 0.22000 0.22402 0.22930 0.24285 Eigenvalues --- 0.24745 0.33646 0.33648 0.33688 0.33695 Eigenvalues --- 0.34788 0.37173 0.37230 0.37816 0.39407 Eigenvalues --- 0.39814 0.40533 0.41618 0.43104 0.46242 Eigenvalues --- 0.48471 0.49090 0.57439 0.63428 0.66435 Eigenvalues --- 1.14368 RFO step: Lambda=-1.40606070D-03 EMin= 1.87286498D-03 Quartic linear search produced a step of 0.48205. Iteration 1 RMS(Cart)= 0.05252523 RMS(Int)= 0.00470528 Iteration 2 RMS(Cart)= 0.00466621 RMS(Int)= 0.00207160 Iteration 3 RMS(Cart)= 0.00003224 RMS(Int)= 0.00207138 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00207138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80345 -0.00063 0.00330 0.00288 0.00843 2.81189 R2 3.53810 -0.01105 0.02144 -0.01270 0.01030 3.54840 R3 2.07887 0.00420 -0.00005 0.01168 0.01163 2.09050 R4 2.09537 -0.00085 0.00362 0.00024 0.00386 2.09922 R5 2.64678 -0.00162 0.00039 0.00001 0.00058 2.64735 R6 2.67700 -0.00173 0.00062 -0.00341 -0.00297 2.67403 R7 2.84124 -0.00156 0.00315 0.00156 0.00331 2.84456 R8 2.66765 -0.00114 0.00041 -0.00271 -0.00275 2.66490 R9 2.67212 0.00391 -0.00054 0.00958 0.00671 2.67883 R10 2.11459 -0.00141 0.00223 -0.00271 -0.00048 2.11411 R11 2.10662 -0.00172 0.00178 -0.00330 -0.00152 2.10510 R12 2.06119 -0.00066 0.00071 -0.00124 -0.00053 2.06066 R13 2.62218 0.00089 -0.00060 0.00088 0.00073 2.62290 R14 2.62338 0.00085 -0.00052 0.00101 0.00068 2.62406 R15 2.06204 -0.00050 0.00053 -0.00111 -0.00059 2.06146 R16 2.65740 -0.00228 0.00279 -0.00399 -0.00055 2.65685 R17 2.05812 -0.00052 0.00029 -0.00096 -0.00067 2.05745 R18 2.05922 -0.00053 0.00016 -0.00095 -0.00079 2.05842 R19 3.18362 -0.00659 0.00925 -0.01061 -0.00258 3.18104 R20 2.74897 0.00742 -0.00119 0.00818 0.00699 2.75596 A1 2.02981 0.00188 -0.00802 0.00224 -0.00734 2.02247 A2 1.93864 -0.00246 0.00629 -0.01386 -0.00743 1.93120 A3 1.94614 -0.00149 -0.00086 -0.00649 -0.00688 1.93926 A4 1.85791 0.00067 -0.00193 0.00336 0.00188 1.85979 A5 1.81032 0.00167 -0.00538 0.01900 0.01398 1.82429 A6 1.87001 -0.00007 0.01100 -0.00239 0.00837 1.87838 A7 2.17036 -0.00019 -0.00171 -0.00248 -0.00588 2.16447 A8 2.03869 -0.00046 0.00161 0.00060 0.00427 2.04296 A9 2.07297 0.00066 -0.00005 0.00218 0.00176 2.07474 A10 2.16114 -0.00036 -0.00518 -0.00377 -0.01444 2.14671 A11 2.08751 0.00023 0.00053 -0.00049 0.00136 2.08887 A12 2.03453 0.00013 0.00466 0.00427 0.01307 2.04760 A13 2.03198 -0.00418 -0.01353 -0.02244 -0.04591 1.98607 A14 1.92705 0.00096 0.00348 0.00875 0.01529 1.94234 A15 1.93111 0.00227 0.00101 0.00791 0.01065 1.94176 A16 1.77349 0.00133 -0.00103 0.00453 0.00688 1.78038 A17 1.90472 -0.00032 0.01668 0.00003 0.01980 1.92452 A18 1.88527 0.00006 -0.00671 0.00232 -0.00514 1.88012 A19 2.07337 0.00100 -0.00283 0.00353 0.00093 2.07430 A20 2.11550 -0.00061 -0.00006 -0.00216 -0.00268 2.11282 A21 2.09429 -0.00038 0.00288 -0.00137 0.00175 2.09604 A22 2.11217 -0.00046 -0.00048 -0.00091 -0.00240 2.10977 A23 2.07907 0.00077 -0.00155 0.00190 0.00085 2.07992 A24 2.09195 -0.00031 0.00203 -0.00099 0.00154 2.09349 A25 2.08738 -0.00001 0.00015 0.00067 0.00093 2.08831 A26 2.10449 -0.00023 0.00163 -0.00061 0.00097 2.10546 A27 2.09132 0.00024 -0.00178 -0.00006 -0.00190 2.08942 A28 2.08994 0.00021 -0.00021 0.00099 0.00117 2.09111 A29 2.10364 -0.00038 0.00196 -0.00103 0.00074 2.10438 A30 2.08959 0.00017 -0.00175 0.00004 -0.00190 2.08769 A31 1.80766 -0.00090 -0.00854 -0.01056 -0.02640 1.78127 A32 1.78899 0.00490 -0.00695 0.01096 0.00379 1.79279 A33 1.95614 -0.00190 0.00404 -0.00872 -0.00308 1.95306 A34 2.11714 0.00272 -0.03266 -0.00732 -0.05124 2.06590 D1 -0.15735 0.00028 -0.02625 -0.00342 -0.02955 -0.18689 D2 3.03675 -0.00009 -0.02265 -0.01046 -0.03308 3.00367 D3 1.97086 0.00060 -0.02975 -0.00858 -0.03855 1.93231 D4 -1.11823 0.00023 -0.02615 -0.01562 -0.04209 -1.16031 D5 -2.22785 -0.00212 -0.01242 -0.02520 -0.03747 -2.26532 D6 0.96625 -0.00250 -0.00881 -0.03224 -0.04100 0.92525 D7 -0.17419 -0.00087 -0.02107 -0.01511 -0.03626 -0.21045 D8 1.86291 -0.00141 -0.02266 -0.02436 -0.04779 1.81511 D9 -2.34442 0.00052 -0.02217 -0.00114 -0.02297 -2.36739 D10 -0.30732 -0.00002 -0.02376 -0.01039 -0.03451 -0.34183 D11 1.96898 -0.00037 -0.03139 -0.00784 -0.03911 1.92987 D12 -2.27711 -0.00091 -0.03298 -0.01709 -0.05065 -2.32776 D13 0.09503 -0.00089 0.00267 -0.01156 -0.00907 0.08596 D14 -3.04230 -0.00090 0.00704 -0.01438 -0.00766 -3.04995 D15 -3.10003 -0.00054 -0.00097 -0.00444 -0.00541 -3.10544 D16 0.04583 -0.00055 0.00340 -0.00726 -0.00400 0.04183 D17 -0.06943 0.00048 -0.00563 0.00949 0.00395 -0.06548 D18 3.06446 0.00065 -0.00583 0.00975 0.00407 3.06854 D19 3.12162 0.00015 -0.00219 0.00300 0.00085 3.12247 D20 -0.02768 0.00032 -0.00239 0.00326 0.00098 -0.02670 D21 0.39141 -0.00047 0.08261 0.04430 0.12569 0.51710 D22 2.40092 -0.00076 0.07502 0.04201 0.11582 2.51674 D23 -1.79606 0.00138 0.06956 0.05560 0.12646 -1.66960 D24 -2.75433 -0.00046 0.07837 0.04703 0.12429 -2.63004 D25 -0.74482 -0.00076 0.07078 0.04474 0.11442 -0.63040 D26 1.34139 0.00139 0.06532 0.05833 0.12505 1.46644 D27 -0.03063 0.00043 -0.00174 0.00624 0.00462 -0.02601 D28 3.11158 0.00026 -0.00212 0.00676 0.00468 3.11626 D29 3.11492 0.00042 0.00229 0.00364 0.00601 3.12094 D30 -0.02605 0.00026 0.00191 0.00416 0.00608 -0.01997 D31 -0.80545 -0.00176 -0.13656 -0.07217 -0.20562 -1.01107 D32 -2.89952 -0.00167 -0.13289 -0.07434 -0.20530 -3.10482 D33 1.39530 -0.00224 -0.13114 -0.07908 -0.21052 1.18478 D34 -0.00687 0.00007 -0.00033 0.00201 0.00170 -0.00517 D35 3.14079 -0.00006 -0.00041 0.00071 0.00027 3.14106 D36 3.12693 0.00024 -0.00056 0.00229 0.00182 3.12876 D37 -0.00860 0.00011 -0.00064 0.00099 0.00039 -0.00821 D38 -0.00422 -0.00003 -0.00102 -0.00088 -0.00192 -0.00614 D39 3.13776 -0.00010 -0.00106 -0.00023 -0.00133 3.13643 D40 3.13676 0.00014 -0.00064 -0.00139 -0.00198 3.13477 D41 -0.00445 0.00007 -0.00067 -0.00074 -0.00139 -0.00585 D42 0.02287 -0.00022 0.00204 -0.00321 -0.00122 0.02165 D43 -3.12474 -0.00010 0.00214 -0.00192 0.00021 -3.12453 D44 -3.11911 -0.00015 0.00208 -0.00385 -0.00180 -3.12091 D45 0.01647 -0.00003 0.00218 -0.00256 -0.00037 0.01610 D46 0.65920 0.00279 0.10039 0.05626 0.15280 0.81200 D47 -1.25663 -0.00162 0.11118 0.05261 0.16307 -1.09356 Item Value Threshold Converged? Maximum Force 0.011047 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.287364 0.001800 NO RMS Displacement 0.054768 0.001200 NO Predicted change in Energy=-1.210879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.913321 -0.356838 -0.164184 2 6 0 -5.324222 1.001934 -0.019943 3 6 0 -6.072343 2.186256 -0.036449 4 6 0 -7.576334 2.205074 -0.095672 5 1 0 -3.334643 0.162609 0.112505 6 6 0 -3.915279 1.085101 0.081478 7 6 0 -5.410316 3.430968 -0.003525 8 6 0 -4.025725 3.499899 0.076100 9 6 0 -3.272362 2.314157 0.132131 10 1 0 -5.999980 4.347983 -0.040808 11 1 0 -3.518469 4.463054 0.096442 12 1 0 -2.187313 2.368997 0.210707 13 16 0 -7.785929 -0.453071 -0.064400 14 8 0 -8.186660 1.077811 0.509557 15 8 0 -8.173160 -0.629637 -1.459311 16 1 0 -5.625767 -0.805838 -1.133453 17 1 0 -5.556263 -1.035152 0.639813 18 1 0 -7.996037 3.048761 0.507338 19 1 0 -7.937796 2.323899 -1.142645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487986 0.000000 3 C 2.551260 1.400920 0.000000 4 C 3.055110 2.554465 1.505275 0.000000 5 H 2.644988 2.163431 3.407688 4.712425 0.000000 6 C 2.476229 1.415035 2.424742 3.832630 1.090455 7 C 3.824435 2.430616 1.410203 2.490571 3.873507 8 C 4.300602 2.816940 2.434537 3.783240 3.408288 9 C 3.767848 2.440325 2.807966 4.311377 2.152539 10 H 4.707236 3.413669 2.162942 2.660820 4.964361 11 H 5.388376 3.905592 3.423995 4.647758 4.304402 12 H 4.631831 3.429615 3.897170 5.400212 2.488807 13 S 1.877732 2.859898 3.146936 2.666579 4.497144 14 O 2.771320 2.911989 2.448900 1.417576 4.953516 15 O 2.618902 3.584725 3.790413 3.201766 5.148739 16 H 1.106243 2.144498 3.217992 3.734608 2.782005 17 H 1.110861 2.153797 3.331837 3.888534 2.578426 18 H 4.048055 3.406776 2.177204 1.118740 5.496759 19 H 3.498890 3.136690 2.173139 1.113969 5.237900 6 7 8 9 10 6 C 0.000000 7 C 2.783066 0.000000 8 C 2.417329 1.388591 0.000000 9 C 1.387980 2.415889 1.405945 0.000000 10 H 3.873930 1.090876 2.151882 3.406796 0.000000 11 H 3.401213 2.157378 1.088756 2.163238 2.487966 12 H 2.156608 3.400210 2.162595 1.089271 4.303031 13 S 4.167636 4.553351 5.457550 5.297968 5.122529 14 O 4.292785 3.675417 4.834023 5.081470 3.972216 15 O 4.841891 5.122611 6.050767 5.934344 5.613517 16 H 2.824442 4.390180 4.750003 4.107869 5.281646 17 H 2.738620 4.514579 4.819441 4.085562 5.444105 18 H 4.548616 2.663272 4.019063 4.795157 2.443908 19 H 4.383349 2.985189 4.262936 4.836469 3.010996 11 12 13 14 15 11 H 0.000000 12 H 2.483970 0.000000 13 S 6.511941 6.275688 0.000000 14 O 5.781224 6.143992 1.683334 0.000000 15 O 7.072625 6.900082 1.458390 2.606148 0.000000 16 H 5.806424 4.869220 2.435903 3.578518 2.574188 17 H 5.888814 4.808554 2.409594 3.376473 3.379189 18 H 4.713563 5.855881 3.554414 1.980148 4.174889 19 H 5.063771 5.907762 2.982824 2.084332 2.979774 16 17 18 19 16 H 0.000000 17 H 1.789383 0.000000 18 H 4.813347 4.759033 0.000000 19 H 3.891120 4.486879 1.803125 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691117 -1.396387 -0.108236 2 6 0 -0.607967 -0.671542 -0.075338 3 6 0 -0.726701 0.718833 0.048493 4 6 0 0.459455 1.645576 0.054533 5 1 0 -1.692005 -2.537411 -0.229710 6 6 0 -1.784362 -1.456931 -0.115139 7 6 0 -2.003966 1.301543 0.181595 8 6 0 -3.150354 0.518248 0.160925 9 6 0 -3.038798 -0.873748 -0.002118 10 1 0 -2.085257 2.382766 0.301425 11 1 0 -4.134218 0.971853 0.268834 12 1 0 -3.939259 -1.485832 -0.034284 13 16 0 2.223014 -0.325243 -0.286610 14 8 0 1.562409 1.167700 -0.696898 15 8 0 2.773042 -0.324051 1.064082 16 1 0 0.828755 -1.992403 0.813499 17 1 0 0.737739 -2.095055 -0.970617 18 1 0 0.224813 2.608998 -0.463481 19 1 0 0.777054 1.888226 1.094331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3000584 0.6925200 0.5718235 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 340.7147570104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007931 -0.000579 0.001950 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762814402000E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 -0.015732385 0.000832767 0.008929171 2 6 0.000789722 -0.001346952 -0.002706621 3 6 -0.000793804 -0.000699912 0.000160519 4 6 0.000978499 0.010546249 -0.002415749 5 1 0.000353048 0.000933433 -0.000110691 6 6 -0.001907760 -0.003131257 0.000272566 7 6 -0.002767645 -0.000559755 0.000716360 8 6 0.002916948 -0.001607247 0.000109585 9 6 -0.000614095 0.003285490 0.000113396 10 1 0.000683003 -0.000065019 0.000184130 11 1 -0.000503757 -0.000109991 0.000072956 12 1 -0.000262556 -0.000444913 -0.000152668 13 16 0.014930724 0.002112102 0.003749294 14 8 0.002333128 -0.007922773 -0.001638316 15 8 -0.003869957 0.000940411 -0.004301290 16 1 0.001242756 0.000215443 -0.000487606 17 1 0.001173980 0.001495761 -0.002968466 18 1 0.000619478 -0.001817260 -0.001148011 19 1 0.000430674 -0.002656576 0.001621440 ------------------------------------------------------------------- Cartesian Forces: Max 0.015732385 RMS 0.003927103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012943911 RMS 0.001873768 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= -1.44D-03 DEPred=-1.21D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 3.6045D+00 1.6260D+00 Trust test= 1.19D+00 RLast= 5.42D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01817 0.01838 0.01972 0.02018 Eigenvalues --- 0.02053 0.02126 0.02156 0.02209 0.02294 Eigenvalues --- 0.04042 0.05472 0.06698 0.07676 0.07924 Eigenvalues --- 0.10142 0.11552 0.12187 0.12724 0.12873 Eigenvalues --- 0.15680 0.16000 0.16002 0.16014 0.16163 Eigenvalues --- 0.18726 0.21996 0.22166 0.22749 0.23931 Eigenvalues --- 0.24728 0.27569 0.33646 0.33687 0.33696 Eigenvalues --- 0.33732 0.37177 0.37253 0.37701 0.39465 Eigenvalues --- 0.39794 0.40521 0.41188 0.42583 0.46134 Eigenvalues --- 0.47112 0.48477 0.56494 0.58024 0.64314 Eigenvalues --- 1.14952 RFO step: Lambda=-1.46335556D-03 EMin= 3.44698355D-03 Quartic linear search produced a step of 0.44591. Iteration 1 RMS(Cart)= 0.03084826 RMS(Int)= 0.00112085 Iteration 2 RMS(Cart)= 0.00094851 RMS(Int)= 0.00072545 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00072545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81189 -0.00229 0.00376 0.00074 0.00511 2.81700 R2 3.54840 -0.01294 0.00459 -0.03818 -0.03307 3.51533 R3 2.09050 0.00066 0.00518 0.01312 0.01830 2.10880 R4 2.09922 -0.00268 0.00172 -0.00372 -0.00200 2.09722 R5 2.64735 -0.00053 0.00026 0.00222 0.00246 2.64981 R6 2.67403 -0.00124 -0.00132 -0.00452 -0.00590 2.66813 R7 2.84456 -0.00248 0.00148 -0.00110 -0.00006 2.84450 R8 2.66490 -0.00104 -0.00123 -0.00355 -0.00491 2.65998 R9 2.67883 0.00365 0.00299 0.01552 0.01774 2.69657 R10 2.11411 -0.00222 -0.00021 -0.00760 -0.00781 2.10630 R11 2.10510 -0.00195 -0.00068 -0.00545 -0.00613 2.09897 R12 2.06066 -0.00060 -0.00024 -0.00193 -0.00216 2.05850 R13 2.62290 0.00125 0.00032 0.00399 0.00446 2.62736 R14 2.62406 0.00119 0.00030 0.00390 0.00427 2.62832 R15 2.06146 -0.00043 -0.00026 -0.00138 -0.00164 2.05982 R16 2.65685 -0.00202 -0.00025 -0.00512 -0.00517 2.65168 R17 2.05745 -0.00033 -0.00030 -0.00069 -0.00099 2.05646 R18 2.05842 -0.00029 -0.00035 -0.00052 -0.00087 2.05755 R19 3.18104 -0.00400 -0.00115 -0.02208 -0.02345 3.15759 R20 2.75596 0.00503 0.00312 0.01068 0.01379 2.76975 A1 2.02247 0.00217 -0.00327 0.01059 0.00659 2.02906 A2 1.93120 -0.00198 -0.00332 -0.02173 -0.02488 1.90632 A3 1.93926 -0.00086 -0.00307 -0.00815 -0.01151 1.92775 A4 1.85979 0.00042 0.00084 0.00708 0.00817 1.86796 A5 1.82429 0.00061 0.00623 0.02669 0.03300 1.85729 A6 1.87838 -0.00032 0.00373 -0.01340 -0.01023 1.86815 A7 2.16447 0.00048 -0.00262 -0.00051 -0.00380 2.16067 A8 2.04296 -0.00062 0.00190 -0.00127 0.00132 2.04429 A9 2.07474 0.00016 0.00079 0.00238 0.00304 2.07778 A10 2.14671 -0.00101 -0.00644 -0.00131 -0.00950 2.13721 A11 2.08887 0.00045 0.00061 -0.00041 0.00060 2.08947 A12 2.04760 0.00056 0.00583 0.00176 0.00891 2.05651 A13 1.98607 -0.00344 -0.02047 -0.01267 -0.03610 1.94996 A14 1.94234 0.00086 0.00682 0.00692 0.01454 1.95688 A15 1.94176 0.00157 0.00475 0.00751 0.01246 1.95422 A16 1.78038 0.00145 0.00307 0.00640 0.01108 1.79145 A17 1.92452 -0.00074 0.00883 -0.01593 -0.00669 1.91783 A18 1.88012 0.00043 -0.00229 0.00860 0.00585 1.88598 A19 2.07430 0.00101 0.00042 0.00685 0.00735 2.08165 A20 2.11282 -0.00041 -0.00119 -0.00237 -0.00373 2.10909 A21 2.09604 -0.00061 0.00078 -0.00448 -0.00362 2.09242 A22 2.10977 -0.00043 -0.00107 -0.00072 -0.00213 2.10764 A23 2.07992 0.00078 0.00038 0.00374 0.00429 2.08421 A24 2.09349 -0.00035 0.00069 -0.00301 -0.00216 2.09133 A25 2.08831 -0.00004 0.00041 0.00028 0.00071 2.08901 A26 2.10546 -0.00038 0.00043 -0.00286 -0.00244 2.10302 A27 2.08942 0.00042 -0.00085 0.00258 0.00173 2.09115 A28 2.09111 0.00029 0.00052 0.00133 0.00195 2.09306 A29 2.10438 -0.00059 0.00033 -0.00375 -0.00348 2.10090 A30 2.08769 0.00030 -0.00085 0.00243 0.00153 2.08922 A31 1.78127 -0.00078 -0.01177 -0.00324 -0.01719 1.76407 A32 1.79279 0.00421 0.00169 0.01918 0.02070 1.81348 A33 1.95306 -0.00227 -0.00137 -0.01974 -0.02067 1.93238 A34 2.06590 0.00220 -0.02285 0.02044 -0.00692 2.05897 D1 -0.18689 0.00001 -0.01317 0.01353 0.00028 -0.18662 D2 3.00367 -0.00040 -0.01475 -0.00097 -0.01605 2.98762 D3 1.93231 0.00059 -0.01719 0.01343 -0.00386 1.92845 D4 -1.16031 0.00018 -0.01877 -0.00107 -0.02019 -1.18050 D5 -2.26532 -0.00167 -0.01671 -0.02296 -0.03926 -2.30458 D6 0.92525 -0.00209 -0.01828 -0.03746 -0.05559 0.86966 D7 -0.21045 -0.00021 -0.01617 0.00096 -0.01484 -0.22529 D8 1.81511 -0.00148 -0.02131 -0.01489 -0.03638 1.77873 D9 -2.36739 0.00057 -0.01024 0.01655 0.00675 -2.36064 D10 -0.34183 -0.00070 -0.01539 0.00070 -0.01478 -0.35661 D11 1.92987 0.00049 -0.01744 0.01694 -0.00019 1.92967 D12 -2.32776 -0.00078 -0.02259 0.00109 -0.02173 -2.34948 D13 0.08596 -0.00089 -0.00404 -0.01933 -0.02386 0.06211 D14 -3.04995 -0.00094 -0.00341 -0.02793 -0.03186 -3.08181 D15 -3.10544 -0.00049 -0.00241 -0.00468 -0.00728 -3.11272 D16 0.04183 -0.00054 -0.00178 -0.01328 -0.01528 0.02655 D17 -0.06548 0.00053 0.00176 0.01998 0.02201 -0.04346 D18 3.06854 0.00070 0.00182 0.02016 0.02235 3.09089 D19 3.12247 0.00013 0.00038 0.00633 0.00669 3.12916 D20 -0.02670 0.00030 0.00044 0.00651 0.00703 -0.01967 D21 0.51710 -0.00097 0.05605 -0.00538 0.04965 0.56675 D22 2.51674 -0.00073 0.05165 -0.00071 0.05016 2.56690 D23 -1.66960 0.00146 0.05639 0.01996 0.07658 -1.59302 D24 -2.63004 -0.00092 0.05542 0.00302 0.05748 -2.57256 D25 -0.63040 -0.00068 0.05102 0.00770 0.05799 -0.57241 D26 1.46644 0.00151 0.05576 0.02836 0.08442 1.55086 D27 -0.02601 0.00042 0.00206 0.01044 0.01268 -0.01333 D28 3.11626 0.00026 0.00209 0.01099 0.01316 3.12942 D29 3.12094 0.00038 0.00268 0.00233 0.00510 3.12604 D30 -0.01997 0.00021 0.00271 0.00288 0.00558 -0.01439 D31 -1.01107 -0.00046 -0.09169 0.01052 -0.08056 -1.09163 D32 -3.10482 -0.00070 -0.09154 0.00450 -0.08676 3.09161 D33 1.18478 -0.00162 -0.09387 -0.00214 -0.09626 1.08852 D34 -0.00517 0.00009 0.00076 0.00346 0.00428 -0.00088 D35 3.14106 -0.00004 0.00012 0.00219 0.00229 -3.13984 D36 3.12876 0.00027 0.00081 0.00369 0.00467 3.13342 D37 -0.00821 0.00014 0.00017 0.00242 0.00267 -0.00553 D38 -0.00614 -0.00003 -0.00085 -0.00034 -0.00125 -0.00739 D39 3.13643 -0.00009 -0.00059 0.00019 -0.00047 3.13596 D40 3.13477 0.00014 -0.00088 -0.00089 -0.00173 3.13304 D41 -0.00585 0.00007 -0.00062 -0.00036 -0.00095 -0.00680 D42 0.02165 -0.00023 -0.00054 -0.00656 -0.00718 0.01447 D43 -3.12453 -0.00010 0.00009 -0.00533 -0.00521 -3.12974 D44 -3.12091 -0.00016 -0.00080 -0.00708 -0.00796 -3.12886 D45 0.01610 -0.00004 -0.00017 -0.00585 -0.00599 0.01011 D46 0.81200 0.00156 0.06813 -0.00541 0.06172 0.87372 D47 -1.09356 -0.00201 0.07271 -0.01840 0.05400 -1.03956 Item Value Threshold Converged? Maximum Force 0.012944 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.155151 0.001800 NO RMS Displacement 0.031070 0.001200 NO Predicted change in Energy=-1.028705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.924447 -0.352640 -0.158235 2 6 0 -5.324787 1.006151 -0.030754 3 6 0 -6.071427 2.192941 -0.047492 4 6 0 -7.574934 2.200378 -0.119378 5 1 0 -3.336062 0.162194 0.098589 6 6 0 -3.918782 1.082196 0.073480 7 6 0 -5.410009 3.434275 0.006926 8 6 0 -4.023309 3.498217 0.093133 9 6 0 -3.274125 2.312494 0.135330 10 1 0 -5.994603 4.353923 -0.017918 11 1 0 -3.516070 4.460311 0.129680 12 1 0 -2.189300 2.362253 0.213999 13 16 0 -7.778334 -0.448564 -0.038406 14 8 0 -8.141216 1.073399 0.548056 15 8 0 -8.214697 -0.585267 -1.430938 16 1 0 -5.637679 -0.789805 -1.144108 17 1 0 -5.524106 -1.028321 0.625885 18 1 0 -8.017406 3.060036 0.435196 19 1 0 -7.940622 2.241796 -1.167362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490691 0.000000 3 C 2.552225 1.402220 0.000000 4 C 3.040315 2.548959 1.505243 0.000000 5 H 2.651557 2.164260 3.409911 4.708475 0.000000 6 C 2.476922 1.411913 2.425339 3.828181 1.089310 7 C 3.825265 2.429911 1.407602 2.495066 3.875070 8 C 4.301932 2.814176 2.432757 3.787293 3.406081 9 C 3.770057 2.437074 2.805818 4.309803 2.151505 10 H 4.709178 3.414146 2.162550 2.673107 4.965079 11 H 5.389590 3.902360 3.420849 4.652280 4.301996 12 H 4.632551 3.424937 3.894605 5.398369 2.483674 13 S 1.860230 2.852393 3.145022 2.657973 4.486154 14 O 2.728827 2.876076 2.427360 1.426964 4.911397 15 O 2.630424 3.583952 3.771733 3.144726 5.167131 16 H 1.115928 2.136099 3.207409 3.707320 2.783531 17 H 1.109803 2.147087 3.336094 3.896897 2.546156 18 H 4.047097 3.418442 2.184417 1.114606 5.515957 19 H 3.437208 3.108262 2.179539 1.110727 5.208585 6 7 8 9 10 6 C 0.000000 7 C 2.785760 0.000000 8 C 2.418361 1.390848 0.000000 9 C 1.390338 2.415964 1.403210 0.000000 10 H 3.875769 1.090010 2.151874 3.404691 0.000000 11 H 3.402498 2.157504 1.088233 2.161409 2.485202 12 H 2.156246 3.400746 2.160697 1.088811 4.301263 13 S 4.153539 4.548346 5.449275 5.285974 5.123085 14 O 4.249029 3.650486 4.800402 5.039273 3.961075 15 O 4.847535 5.107881 6.046931 5.937969 5.596521 16 H 2.818069 4.384012 4.745955 4.104583 5.277655 17 H 2.708598 4.506761 4.798518 4.057599 5.440993 18 H 4.565239 2.668705 4.032595 4.811180 2.443602 19 H 4.365726 3.033968 4.302649 4.845431 3.093428 11 12 13 14 15 11 H 0.000000 12 H 2.483802 0.000000 13 S 6.503245 6.261126 0.000000 14 O 5.747886 6.099020 1.670925 0.000000 15 O 7.068981 6.906454 1.465690 2.583213 0.000000 16 H 5.804091 4.865310 2.433399 3.550021 2.600987 17 H 5.865451 4.773529 2.420526 3.357462 3.415567 18 H 4.723996 5.873895 3.548482 1.993688 4.099953 19 H 5.116717 5.916111 2.922143 2.085198 2.852521 16 17 18 19 16 H 0.000000 17 H 1.789599 0.000000 18 H 4.793598 4.792450 0.000000 19 H 3.807190 4.443980 1.801001 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697115 -1.392185 -0.094353 2 6 0 -0.606652 -0.670636 -0.052924 3 6 0 -0.724134 0.721961 0.061499 4 6 0 0.472458 1.635046 0.075704 5 1 0 -1.692175 -2.537600 -0.194730 6 6 0 -1.778974 -1.456424 -0.094124 7 6 0 -1.999514 1.308442 0.165373 8 6 0 -3.147522 0.523654 0.140048 9 6 0 -3.035127 -0.868073 0.000542 10 1 0 -2.084638 2.390490 0.265605 11 1 0 -4.131185 0.981127 0.225940 12 1 0 -3.934134 -1.481535 -0.030455 13 16 0 2.215761 -0.336798 -0.295172 14 8 0 1.534885 1.125996 -0.729492 15 8 0 2.777049 -0.266352 1.056952 16 1 0 0.825579 -1.973365 0.849586 17 1 0 0.709861 -2.122336 -0.930044 18 1 0 0.255244 2.619040 -0.400658 19 1 0 0.837906 1.825076 1.107232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3206825 0.6948257 0.5751296 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 341.2013425905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005942 -0.000798 0.000193 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774966960010E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007674425 0.000469847 0.001017242 2 6 -0.001148468 -0.002414227 -0.001222214 3 6 -0.001238278 0.000634241 -0.000175738 4 6 0.001197032 0.004163592 -0.000192487 5 1 0.000309089 0.000385771 -0.000045640 6 6 -0.000707584 -0.001269285 0.000196590 7 6 -0.001486740 -0.000292988 0.000337322 8 6 0.001651695 -0.000844492 0.000015663 9 6 -0.000237812 0.001800860 0.000105921 10 1 0.000293271 0.000124113 0.000059461 11 1 -0.000319159 0.000148788 0.000059266 12 1 0.000069473 -0.000344768 -0.000087963 13 16 0.010959632 -0.002443143 -0.000722158 14 8 -0.000732488 0.000967080 -0.000419196 15 8 -0.000751085 0.000968070 0.000398574 16 1 -0.000414681 0.000574911 0.002627114 17 1 -0.000832358 0.000716268 -0.002165540 18 1 0.000512733 -0.001751121 -0.000247402 19 1 0.000550155 -0.001593517 0.000461185 ------------------------------------------------------------------- Cartesian Forces: Max 0.010959632 RMS 0.002099061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009473250 RMS 0.001151115 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= -1.22D-03 DEPred=-1.03D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.6045D+00 8.1623D-01 Trust test= 1.18D+00 RLast= 2.72D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.01811 0.01834 0.01945 0.02014 Eigenvalues --- 0.02044 0.02124 0.02155 0.02207 0.02292 Eigenvalues --- 0.03902 0.05556 0.06394 0.07365 0.07929 Eigenvalues --- 0.09970 0.11535 0.12036 0.12503 0.13018 Eigenvalues --- 0.15140 0.15999 0.16000 0.16015 0.16123 Eigenvalues --- 0.18598 0.21953 0.22025 0.22718 0.23588 Eigenvalues --- 0.24728 0.25159 0.33646 0.33687 0.33696 Eigenvalues --- 0.33739 0.37194 0.37315 0.37655 0.39263 Eigenvalues --- 0.39808 0.40377 0.40917 0.42461 0.45349 Eigenvalues --- 0.46301 0.48480 0.54218 0.58081 0.64636 Eigenvalues --- 1.14536 RFO step: Lambda=-3.02299544D-04 EMin= 4.32406106D-03 Quartic linear search produced a step of 0.41789. Iteration 1 RMS(Cart)= 0.01204065 RMS(Int)= 0.00015438 Iteration 2 RMS(Cart)= 0.00011179 RMS(Int)= 0.00011582 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81700 -0.00178 0.00214 -0.00304 -0.00087 2.81612 R2 3.51533 -0.00947 -0.01382 -0.01789 -0.03166 3.48367 R3 2.10880 -0.00265 0.00765 -0.00582 0.00183 2.11063 R4 2.09722 -0.00227 -0.00084 -0.00377 -0.00460 2.09262 R5 2.64981 0.00040 0.00103 0.00139 0.00239 2.65220 R6 2.66813 0.00000 -0.00247 0.00037 -0.00210 2.66603 R7 2.84450 -0.00225 -0.00003 -0.00347 -0.00354 2.84096 R8 2.65998 -0.00037 -0.00205 -0.00069 -0.00276 2.65723 R9 2.69657 0.00024 0.00741 0.00072 0.00805 2.70462 R10 2.10630 -0.00168 -0.00326 -0.00406 -0.00733 2.09897 R11 2.09897 -0.00068 -0.00256 -0.00025 -0.00281 2.09616 R12 2.05850 -0.00016 -0.00090 -0.00012 -0.00102 2.05748 R13 2.62736 0.00090 0.00186 0.00138 0.00326 2.63062 R14 2.62832 0.00078 0.00178 0.00116 0.00295 2.63127 R15 2.05982 -0.00005 -0.00068 0.00016 -0.00053 2.05929 R16 2.65168 -0.00084 -0.00216 -0.00170 -0.00384 2.64785 R17 2.05646 -0.00002 -0.00041 0.00024 -0.00017 2.05629 R18 2.05755 0.00005 -0.00036 0.00046 0.00010 2.05765 R19 3.15759 0.00127 -0.00980 -0.00314 -0.01292 3.14467 R20 2.76975 -0.00025 0.00576 -0.00016 0.00560 2.77536 A1 2.02906 0.00101 0.00275 0.00271 0.00531 2.03437 A2 1.90632 -0.00032 -0.01040 0.00194 -0.00845 1.89787 A3 1.92775 0.00030 -0.00481 0.00289 -0.00217 1.92559 A4 1.86796 -0.00005 0.00341 0.00196 0.00544 1.87340 A5 1.85729 -0.00066 0.01379 -0.00327 0.01049 1.86778 A6 1.86815 -0.00040 -0.00428 -0.00725 -0.01179 1.85635 A7 2.16067 0.00066 -0.00159 0.00138 -0.00034 2.16034 A8 2.04429 -0.00018 0.00055 0.00039 0.00100 2.04529 A9 2.07778 -0.00047 0.00127 -0.00164 -0.00040 2.07737 A10 2.13721 -0.00095 -0.00397 -0.00001 -0.00416 2.13305 A11 2.08947 0.00050 0.00025 0.00086 0.00114 2.09061 A12 2.05651 0.00045 0.00372 -0.00085 0.00301 2.05951 A13 1.94996 -0.00100 -0.01509 0.00652 -0.00885 1.94111 A14 1.95688 0.00072 0.00608 0.00217 0.00825 1.96513 A15 1.95422 -0.00003 0.00521 -0.00325 0.00176 1.95598 A16 1.79145 -0.00014 0.00463 -0.00709 -0.00216 1.78929 A17 1.91783 -0.00022 -0.00280 -0.00826 -0.01118 1.90664 A18 1.88598 0.00070 0.00245 0.00965 0.01193 1.89791 A19 2.08165 0.00046 0.00307 0.00192 0.00500 2.08665 A20 2.10909 0.00003 -0.00156 0.00074 -0.00083 2.10826 A21 2.09242 -0.00049 -0.00151 -0.00267 -0.00418 2.08825 A22 2.10764 -0.00018 -0.00089 0.00017 -0.00076 2.10688 A23 2.08421 0.00042 0.00179 0.00141 0.00322 2.08743 A24 2.09133 -0.00023 -0.00090 -0.00158 -0.00246 2.08887 A25 2.08901 -0.00005 0.00030 -0.00031 -0.00003 2.08898 A26 2.10302 -0.00033 -0.00102 -0.00204 -0.00306 2.09996 A27 2.09115 0.00038 0.00072 0.00235 0.00308 2.09424 A28 2.09306 0.00017 0.00082 0.00022 0.00104 2.09410 A29 2.10090 -0.00044 -0.00145 -0.00223 -0.00368 2.09722 A30 2.08922 0.00027 0.00064 0.00200 0.00264 2.09186 A31 1.76407 0.00028 -0.00719 0.00815 0.00079 1.76486 A32 1.81348 0.00104 0.00865 0.00088 0.00950 1.82299 A33 1.93238 -0.00127 -0.00864 -0.00829 -0.01687 1.91551 A34 2.05897 0.00005 -0.00289 0.00870 0.00514 2.06411 D1 -0.18662 -0.00023 0.00012 0.00319 0.00328 -0.18333 D2 2.98762 -0.00033 -0.00671 -0.00138 -0.00818 2.97944 D3 1.92845 0.00016 -0.00161 0.00922 0.00754 1.93599 D4 -1.18050 0.00007 -0.00844 0.00465 -0.00392 -1.18442 D5 -2.30458 -0.00034 -0.01641 0.00325 -0.01299 -2.31757 D6 0.86966 -0.00043 -0.02323 -0.00132 -0.02445 0.84521 D7 -0.22529 0.00025 -0.00620 0.01112 0.00502 -0.22027 D8 1.77873 -0.00068 -0.01520 0.00541 -0.00983 1.76891 D9 -2.36064 0.00003 0.00282 0.00524 0.00819 -2.35245 D10 -0.35661 -0.00091 -0.00618 -0.00047 -0.00666 -0.36327 D11 1.92967 0.00082 -0.00008 0.01416 0.01422 1.94389 D12 -2.34948 -0.00012 -0.00908 0.00845 -0.00063 -2.35012 D13 0.06211 -0.00022 -0.00997 -0.00672 -0.01683 0.04527 D14 -3.08181 -0.00021 -0.01331 -0.00658 -0.02002 -3.10183 D15 -3.11272 -0.00012 -0.00304 -0.00204 -0.00515 -3.11787 D16 0.02655 -0.00011 -0.00639 -0.00189 -0.00834 0.01821 D17 -0.04346 0.00016 0.00920 0.00628 0.01556 -0.02790 D18 3.09089 0.00017 0.00934 0.00503 0.01448 3.10536 D19 3.12916 0.00005 0.00280 0.00188 0.00467 3.13383 D20 -0.01967 0.00006 0.00294 0.00063 0.00358 -0.01609 D21 0.56675 -0.00002 0.02075 -0.00832 0.01222 0.57897 D22 2.56690 -0.00037 0.02096 -0.01170 0.00905 2.57596 D23 -1.59302 0.00104 0.03200 0.00005 0.03208 -1.56094 D24 -2.57256 -0.00003 0.02402 -0.00846 0.01536 -2.55720 D25 -0.57241 -0.00038 0.02423 -0.01185 0.01219 -0.56021 D26 1.55086 0.00103 0.03528 -0.00009 0.03521 1.58607 D27 -0.01333 0.00008 0.00530 0.00155 0.00690 -0.00643 D28 3.12942 0.00006 0.00550 0.00106 0.00659 3.13601 D29 3.12604 0.00009 0.00213 0.00169 0.00383 3.12988 D30 -0.01439 0.00006 0.00233 0.00120 0.00352 -0.01087 D31 -1.09163 0.00041 -0.03366 0.02802 -0.00574 -1.09737 D32 3.09161 0.00013 -0.03626 0.02644 -0.00988 3.08173 D33 1.08852 -0.00051 -0.04023 0.02240 -0.01778 1.07073 D34 -0.00088 0.00003 0.00179 0.00100 0.00280 0.00192 D35 -3.13984 0.00002 0.00096 0.00188 0.00283 -3.13702 D36 3.13342 0.00004 0.00195 -0.00024 0.00176 3.13518 D37 -0.00553 0.00004 0.00112 0.00064 0.00178 -0.00376 D38 -0.00739 -0.00001 -0.00052 0.00005 -0.00049 -0.00788 D39 3.13596 0.00000 -0.00020 0.00073 0.00051 3.13646 D40 3.13304 0.00002 -0.00072 0.00054 -0.00018 3.13286 D41 -0.00680 0.00003 -0.00040 0.00122 0.00082 -0.00598 D42 0.01447 -0.00005 -0.00300 -0.00133 -0.00435 0.01012 D43 -3.12974 -0.00005 -0.00218 -0.00221 -0.00438 -3.13412 D44 -3.12886 -0.00006 -0.00333 -0.00200 -0.00535 -3.13421 D45 0.01011 -0.00005 -0.00250 -0.00288 -0.00538 0.00473 D46 0.87372 0.00006 0.02579 -0.02659 -0.00081 0.87291 D47 -1.03956 -0.00080 0.02257 -0.02859 -0.00606 -1.04562 Item Value Threshold Converged? Maximum Force 0.009473 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.050616 0.001800 NO RMS Displacement 0.012041 0.001200 NO Predicted change in Energy=-2.708998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.931664 -0.349057 -0.153788 2 6 0 -5.327111 1.008125 -0.038244 3 6 0 -6.071561 2.197806 -0.053119 4 6 0 -7.572858 2.202845 -0.131875 5 1 0 -3.336600 0.163387 0.086022 6 6 0 -3.922089 1.081121 0.066354 7 6 0 -5.409815 3.436708 0.013611 8 6 0 -4.021563 3.497628 0.102178 9 6 0 -3.275520 2.312021 0.134705 10 1 0 -5.990446 4.358710 -0.003431 11 1 0 -3.515804 4.459971 0.148662 12 1 0 -2.190240 2.356434 0.210977 13 16 0 -7.767896 -0.447337 -0.023381 14 8 0 -8.130950 1.073207 0.546991 15 8 0 -8.227371 -0.579286 -1.412056 16 1 0 -5.644100 -0.787190 -1.140095 17 1 0 -5.515305 -1.022815 0.620135 18 1 0 -8.025856 3.058678 0.412241 19 1 0 -7.935169 2.215012 -1.180204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490228 0.000000 3 C 2.552688 1.403484 0.000000 4 C 3.034172 2.545487 1.503370 0.000000 5 H 2.656024 2.165908 3.411485 4.706670 0.000000 6 C 2.476341 1.410800 2.425178 3.824353 1.088769 7 C 3.825228 2.430544 1.406144 2.494462 3.875318 8 C 4.302441 2.814570 2.432313 3.787208 3.403910 9 C 3.770897 2.437023 2.804669 4.306983 2.150053 10 H 4.710535 3.415794 2.162997 2.677365 4.965041 11 H 5.390233 3.902692 3.419064 4.651130 4.300776 12 H 4.631521 3.423449 3.893528 5.395712 2.477743 13 S 1.843478 2.841835 3.142486 2.659563 4.474521 14 O 2.711233 2.865004 2.421970 1.431225 4.901637 15 O 2.628025 3.580328 3.769147 3.131694 5.168698 16 H 1.116896 2.130191 3.205377 3.698233 2.780560 17 H 1.107367 2.143267 3.336928 3.899221 2.537539 18 H 4.039640 3.419201 2.185620 1.110730 5.520711 19 H 3.412039 3.092348 2.177993 1.109239 5.192237 6 7 8 9 10 6 C 0.000000 7 C 2.786558 0.000000 8 C 2.418820 1.392407 0.000000 9 C 1.392062 2.415533 1.401180 0.000000 10 H 3.876283 1.089730 2.151538 3.402770 0.000000 11 H 3.404185 2.156984 1.088144 2.161394 2.481378 12 H 2.155606 3.401706 2.160534 1.088863 4.300773 13 S 4.139381 4.543977 5.441832 5.274514 5.124239 14 O 4.236223 3.643516 4.791945 5.027906 3.959703 15 O 4.845421 5.108754 6.050038 5.939104 5.601059 16 H 2.812726 4.384888 4.747161 4.103705 5.281311 17 H 2.696582 4.501816 4.788940 4.046406 5.438327 18 H 4.568510 2.673104 4.040196 4.816661 2.450666 19 H 4.352520 3.048795 4.313459 4.842596 3.124450 11 12 13 14 15 11 H 0.000000 12 H 2.487142 0.000000 13 S 6.495503 6.247104 0.000000 14 O 5.738328 6.087003 1.664088 0.000000 15 O 7.073105 6.906493 1.468655 2.564741 0.000000 16 H 5.807171 4.861781 2.423440 3.534369 2.605855 17 H 5.855018 4.758444 2.412355 3.352649 3.417868 18 H 4.730081 5.881163 3.542380 1.992811 4.074734 19 H 5.131911 5.912664 2.907632 2.079724 2.819084 16 17 18 19 16 H 0.000000 17 H 1.780595 0.000000 18 H 4.782595 4.796319 0.000000 19 H 3.776748 4.424984 1.804405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702778 -1.385490 -0.090321 2 6 0 -0.603063 -0.669147 -0.041227 3 6 0 -0.724778 0.724832 0.067283 4 6 0 0.471851 1.634668 0.087207 5 1 0 -1.688291 -2.538858 -0.173957 6 6 0 -1.772512 -1.457207 -0.082547 7 6 0 -2.000444 1.309843 0.154914 8 6 0 -3.147821 0.521440 0.127621 9 6 0 -3.031472 -0.869243 0.002050 10 1 0 -2.091331 2.392087 0.244345 11 1 0 -4.131655 0.980559 0.200684 12 1 0 -3.927177 -1.487720 -0.026609 13 16 0 2.207826 -0.342227 -0.302088 14 8 0 1.529692 1.117065 -0.726100 15 8 0 2.782141 -0.249464 1.046431 16 1 0 0.829943 -1.965016 0.855953 17 1 0 0.704110 -2.126978 -0.912790 18 1 0 0.266723 2.619873 -0.382915 19 1 0 0.850563 1.802701 1.116165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3312423 0.6965442 0.5763807 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 341.4777673929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001604 -0.000305 -0.000311 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778249777841E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 -0.002909283 0.000477951 -0.001931220 2 6 -0.000653611 -0.001273054 -0.000035895 3 6 -0.000520814 0.000663924 0.000034869 4 6 0.000270453 -0.000006937 0.000231724 5 1 0.000104412 0.000019788 0.000015713 6 6 -0.000266268 -0.000155217 -0.000000053 7 6 -0.000512703 -0.000107313 0.000115691 8 6 0.000595790 -0.000156160 0.000013081 9 6 0.000046216 0.000482928 0.000005313 10 1 0.000032371 0.000098759 0.000006220 11 1 -0.000104105 0.000124036 0.000025049 12 1 0.000091982 -0.000147023 -0.000004822 13 16 0.005394401 -0.004317637 -0.002825550 14 8 -0.001396746 0.004794642 0.001460036 15 8 0.000509638 0.000371621 0.001674723 16 1 -0.000516291 0.000238388 0.002003466 17 1 -0.000644680 -0.000215684 -0.000538259 18 1 0.000138571 -0.000411630 0.000080393 19 1 0.000340667 -0.000481380 -0.000330479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394401 RMS 0.001377313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004467963 RMS 0.000720090 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -3.28D-04 DEPred=-2.71D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 3.6045D+00 2.8427D-01 Trust test= 1.21D+00 RLast= 9.48D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.01803 0.01845 0.01917 0.02014 Eigenvalues --- 0.02038 0.02123 0.02154 0.02205 0.02292 Eigenvalues --- 0.03687 0.05712 0.06640 0.07156 0.07936 Eigenvalues --- 0.09976 0.11981 0.11999 0.12360 0.13030 Eigenvalues --- 0.14894 0.16000 0.16000 0.16014 0.16135 Eigenvalues --- 0.19331 0.21889 0.22011 0.22746 0.23974 Eigenvalues --- 0.24725 0.24945 0.33646 0.33687 0.33696 Eigenvalues --- 0.33747 0.37128 0.37217 0.37531 0.38785 Eigenvalues --- 0.39806 0.40305 0.40872 0.42527 0.44553 Eigenvalues --- 0.46251 0.48482 0.53069 0.58069 0.63973 Eigenvalues --- 1.12226 RFO step: Lambda=-9.22159793D-05 EMin= 4.12209790D-03 Quartic linear search produced a step of 0.27605. Iteration 1 RMS(Cart)= 0.01021619 RMS(Int)= 0.00008430 Iteration 2 RMS(Cart)= 0.00009086 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81612 -0.00049 -0.00024 -0.00099 -0.00122 2.81490 R2 3.48367 -0.00447 -0.00874 -0.00185 -0.01057 3.47310 R3 2.11063 -0.00200 0.00050 -0.00470 -0.00419 2.10643 R4 2.09262 -0.00049 -0.00127 -0.00024 -0.00151 2.09111 R5 2.65220 0.00053 0.00066 0.00076 0.00141 2.65361 R6 2.66603 0.00008 -0.00058 -0.00014 -0.00072 2.66530 R7 2.84096 -0.00077 -0.00098 -0.00099 -0.00198 2.83898 R8 2.65723 -0.00003 -0.00076 -0.00025 -0.00102 2.65621 R9 2.70462 -0.00065 0.00222 -0.00070 0.00151 2.70613 R10 2.09897 -0.00033 -0.00202 -0.00037 -0.00240 2.09658 R11 2.09616 0.00020 -0.00078 0.00091 0.00014 2.09629 R12 2.05748 0.00004 -0.00028 0.00017 -0.00011 2.05736 R13 2.63062 0.00036 0.00090 0.00046 0.00136 2.63198 R14 2.63127 0.00040 0.00081 0.00066 0.00147 2.63274 R15 2.05929 0.00007 -0.00015 0.00021 0.00006 2.05935 R16 2.64785 -0.00009 -0.00106 0.00004 -0.00102 2.64683 R17 2.05629 0.00006 -0.00005 0.00016 0.00011 2.05640 R18 2.05765 0.00009 0.00003 0.00020 0.00023 2.05788 R19 3.14467 0.00423 -0.00357 0.00492 0.00136 3.14603 R20 2.77536 -0.00178 0.00155 -0.00192 -0.00037 2.77498 A1 2.03437 0.00037 0.00147 -0.00120 0.00024 2.03462 A2 1.89787 0.00026 -0.00233 0.00489 0.00255 1.90043 A3 1.92559 0.00039 -0.00060 0.00186 0.00125 1.92683 A4 1.87340 -0.00015 0.00150 0.00109 0.00260 1.87601 A5 1.86778 -0.00070 0.00289 -0.00512 -0.00223 1.86555 A6 1.85635 -0.00025 -0.00326 -0.00173 -0.00501 1.85135 A7 2.16034 0.00050 -0.00009 -0.00005 -0.00019 2.16015 A8 2.04529 -0.00015 0.00028 0.00100 0.00130 2.04659 A9 2.07737 -0.00036 -0.00011 -0.00094 -0.00105 2.07632 A10 2.13305 -0.00035 -0.00115 -0.00303 -0.00424 2.12881 A11 2.09061 0.00021 0.00031 0.00089 0.00122 2.09183 A12 2.05951 0.00014 0.00083 0.00215 0.00303 2.06254 A13 1.94111 -0.00017 -0.00244 -0.00383 -0.00638 1.93473 A14 1.96513 0.00027 0.00228 0.00185 0.00413 1.96926 A15 1.95598 -0.00042 0.00048 -0.00225 -0.00181 1.95417 A16 1.78929 -0.00036 -0.00060 -0.00103 -0.00157 1.78772 A17 1.90664 0.00035 -0.00309 0.00229 -0.00082 1.90582 A18 1.89791 0.00037 0.00329 0.00329 0.00656 1.90446 A19 2.08665 0.00001 0.00138 -0.00008 0.00130 2.08795 A20 2.10826 0.00019 -0.00023 0.00046 0.00022 2.10848 A21 2.08825 -0.00020 -0.00115 -0.00037 -0.00152 2.08673 A22 2.10688 -0.00002 -0.00021 -0.00035 -0.00057 2.10631 A23 2.08743 0.00009 0.00089 0.00037 0.00127 2.08871 A24 2.08887 -0.00007 -0.00068 -0.00003 -0.00070 2.08817 A25 2.08898 -0.00006 -0.00001 -0.00017 -0.00018 2.08880 A26 2.09996 -0.00012 -0.00084 -0.00058 -0.00142 2.09854 A27 2.09424 0.00018 0.00085 0.00075 0.00160 2.09583 A28 2.09410 0.00004 0.00029 0.00011 0.00040 2.09450 A29 2.09722 -0.00017 -0.00102 -0.00073 -0.00175 2.09547 A30 2.09186 0.00014 0.00073 0.00062 0.00135 2.09321 A31 1.76486 0.00026 0.00022 -0.00042 -0.00023 1.76463 A32 1.82299 -0.00009 0.00262 -0.00064 0.00197 1.82496 A33 1.91551 -0.00032 -0.00466 -0.00232 -0.00697 1.90854 A34 2.06411 -0.00078 0.00142 -0.00893 -0.00761 2.05650 D1 -0.18333 -0.00027 0.00091 -0.00698 -0.00608 -0.18941 D2 2.97944 -0.00016 -0.00226 -0.00762 -0.00989 2.96955 D3 1.93599 0.00000 0.00208 -0.00250 -0.00043 1.93556 D4 -1.18442 0.00011 -0.00108 -0.00314 -0.00424 -1.18866 D5 -2.31757 0.00007 -0.00359 -0.00071 -0.00428 -2.32185 D6 0.84521 0.00018 -0.00675 -0.00135 -0.00809 0.83712 D7 -0.22027 0.00026 0.00139 0.00309 0.00448 -0.21579 D8 1.76891 -0.00002 -0.00271 0.00021 -0.00251 1.76640 D9 -2.35245 -0.00022 0.00226 -0.00336 -0.00109 -2.35354 D10 -0.36327 -0.00049 -0.00184 -0.00624 -0.00809 -0.37135 D11 1.94389 0.00048 0.00392 0.00056 0.00450 1.94839 D12 -2.35012 0.00020 -0.00017 -0.00232 -0.00250 -2.35262 D13 0.04527 0.00013 -0.00465 -0.00301 -0.00767 0.03761 D14 -3.10183 0.00019 -0.00553 -0.00110 -0.00664 -3.10847 D15 -3.11787 0.00002 -0.00142 -0.00234 -0.00377 -3.12164 D16 0.01821 0.00008 -0.00230 -0.00043 -0.00274 0.01547 D17 -0.02790 -0.00009 0.00430 0.00024 0.00454 -0.02336 D18 3.10536 -0.00012 0.00400 0.00083 0.00483 3.11020 D19 3.13383 0.00000 0.00129 -0.00038 0.00091 3.13474 D20 -0.01609 -0.00003 0.00099 0.00021 0.00120 -0.01489 D21 0.57897 0.00050 0.00337 0.01783 0.02119 0.60016 D22 2.57596 0.00011 0.00250 0.01526 0.01773 2.59368 D23 -1.56094 0.00047 0.00885 0.01929 0.02815 -1.53279 D24 -2.55720 0.00045 0.00424 0.01596 0.02018 -2.53702 D25 -0.56021 0.00005 0.00337 0.01339 0.01672 -0.54349 D26 1.58607 0.00042 0.00972 0.01741 0.02714 1.61322 D27 -0.00643 -0.00008 0.00190 0.00021 0.00212 -0.00431 D28 3.13601 -0.00003 0.00182 0.00006 0.00188 3.13789 D29 3.12988 -0.00003 0.00106 0.00202 0.00309 3.13296 D30 -0.01087 0.00002 0.00097 0.00187 0.00285 -0.00802 D31 -1.09737 0.00033 -0.00158 -0.01862 -0.02020 -1.11757 D32 3.08173 0.00031 -0.00273 -0.01833 -0.02107 3.06066 D33 1.07073 -0.00008 -0.00491 -0.02250 -0.02741 1.04333 D34 0.00192 -0.00002 0.00077 0.00024 0.00102 0.00294 D35 -3.13702 0.00001 0.00078 -0.00035 0.00043 -3.13659 D36 3.13518 -0.00005 0.00048 0.00083 0.00132 3.13650 D37 -0.00376 -0.00002 0.00049 0.00024 0.00073 -0.00302 D38 -0.00788 0.00003 -0.00014 0.00023 0.00009 -0.00779 D39 3.13646 0.00004 0.00014 0.00033 0.00047 3.13693 D40 3.13286 -0.00002 -0.00005 0.00038 0.00034 3.13320 D41 -0.00598 0.00000 0.00023 0.00048 0.00071 -0.00527 D42 0.01012 0.00002 -0.00120 -0.00046 -0.00166 0.00846 D43 -3.13412 -0.00001 -0.00121 0.00013 -0.00108 -3.13519 D44 -3.13421 0.00001 -0.00148 -0.00056 -0.00204 -3.13625 D45 0.00473 -0.00002 -0.00149 0.00003 -0.00145 0.00328 D46 0.87291 -0.00018 -0.00022 0.00809 0.00783 0.88074 D47 -1.04562 -0.00009 -0.00167 0.00978 0.00810 -1.03752 Item Value Threshold Converged? Maximum Force 0.004468 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.053188 0.001800 NO RMS Displacement 0.010238 0.001200 NO Predicted change in Energy=-6.371037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.933682 -0.347030 -0.157285 2 6 0 -5.327394 1.008765 -0.042908 3 6 0 -6.071026 2.199865 -0.055214 4 6 0 -7.570975 2.200362 -0.139597 5 1 0 -3.336081 0.164615 0.079624 6 6 0 -3.922811 1.081538 0.062597 7 6 0 -5.410018 3.438173 0.018164 8 6 0 -4.021064 3.498362 0.108434 9 6 0 -3.275819 2.312756 0.135745 10 1 0 -5.989779 4.360825 0.004890 11 1 0 -3.516492 4.461109 0.160491 12 1 0 -2.190346 2.354897 0.212260 13 16 0 -7.763251 -0.444447 -0.012342 14 8 0 -8.121185 1.077795 0.558836 15 8 0 -8.237209 -0.568622 -1.396651 16 1 0 -5.651836 -0.786395 -1.142182 17 1 0 -5.513854 -1.023380 0.611344 18 1 0 -8.031611 3.059913 0.389451 19 1 0 -7.927484 2.186866 -1.189973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489580 0.000000 3 C 2.552637 1.404228 0.000000 4 C 3.028241 2.542225 1.502321 0.000000 5 H 2.658089 2.166317 3.411795 4.703897 0.000000 6 C 2.476440 1.410418 2.424739 3.821224 1.088710 7 C 3.825280 2.431580 1.405604 2.495356 3.875716 8 C 4.302994 2.815581 2.432123 3.787901 3.403513 9 C 3.771546 2.437471 2.803995 4.305440 2.149718 10 H 4.710981 3.417213 2.163322 2.681168 4.965468 11 H 5.390917 3.903769 3.418391 4.651867 4.301040 12 H 4.631365 3.423193 3.892975 5.394335 2.475406 13 S 1.837885 2.836575 3.139721 2.654840 4.469815 14 O 2.707051 2.858693 2.416454 1.432024 4.894973 15 O 2.625141 3.576003 3.762489 3.113089 5.170888 16 H 1.114676 2.129851 3.205459 3.689036 2.785669 17 H 1.106569 2.142995 3.338269 3.897200 2.537076 18 H 4.038253 3.421540 2.186620 1.109462 5.525102 19 H 3.385605 3.076385 2.175841 1.109311 5.175167 6 7 8 9 10 6 C 0.000000 7 C 2.787021 0.000000 8 C 2.419255 1.393186 0.000000 9 C 1.392783 2.415615 1.400642 0.000000 10 H 3.876778 1.089764 2.151837 3.402541 0.000000 11 H 3.405317 2.156872 1.088202 2.161934 2.480205 12 H 2.155291 3.402565 2.160976 1.088982 4.301446 13 S 4.133186 4.540195 5.437306 5.268884 5.122122 14 O 4.227601 3.635125 4.782572 5.018137 3.953230 15 O 4.844219 5.103833 6.048266 5.938515 5.595955 16 H 2.816060 4.387693 4.752116 4.108928 5.284302 17 H 2.695036 4.502010 4.788266 4.045342 5.439113 18 H 4.571984 2.674637 4.044218 4.820806 2.451395 19 H 4.339134 3.059902 4.320417 4.838529 3.147777 11 12 13 14 15 11 H 0.000000 12 H 2.489473 0.000000 13 S 6.490710 6.240516 0.000000 14 O 5.727886 6.076672 1.664807 0.000000 15 O 7.071637 6.906527 1.468458 2.558922 0.000000 16 H 5.813171 4.866636 2.418996 3.530772 2.606978 17 H 5.854258 4.755810 2.404981 3.349010 3.414016 18 H 4.733083 5.886325 3.537512 1.991357 4.049531 19 H 5.143227 5.908404 2.887489 2.079877 2.780532 16 17 18 19 16 H 0.000000 17 H 1.774839 0.000000 18 H 4.775282 4.802251 0.000000 19 H 3.744481 4.401821 1.807660 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704854 -1.384721 -0.081651 2 6 0 -0.601031 -0.669729 -0.033721 3 6 0 -0.723738 0.725175 0.071374 4 6 0 0.475622 1.629508 0.097567 5 1 0 -1.688107 -2.538945 -0.164972 6 6 0 -1.770529 -1.456921 -0.077108 7 6 0 -1.998818 1.311420 0.150181 8 6 0 -3.146940 0.522830 0.120053 9 6 0 -3.030196 -0.867823 0.000664 10 1 0 -2.090562 2.393984 0.235166 11 1 0 -4.130392 0.983989 0.185925 12 1 0 -3.925070 -1.487648 -0.029314 13 16 0 2.203710 -0.345067 -0.306091 14 8 0 1.521938 1.112687 -0.732380 15 8 0 2.782661 -0.236635 1.039058 16 1 0 0.835493 -1.961169 0.863412 17 1 0 0.706134 -2.131188 -0.898523 18 1 0 0.277006 2.621256 -0.358387 19 1 0 0.863997 1.773943 1.126584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3371075 0.6977726 0.5774658 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 341.6569676277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000958 -0.000224 -0.000010 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779131532725E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 -0.001930685 0.000426191 -0.001513361 2 6 0.000038095 -0.000441549 0.000267004 3 6 0.000166981 0.000681874 -0.000085708 4 6 -0.000114570 -0.000683485 0.000447377 5 1 0.000023145 -0.000047598 0.000004170 6 6 -0.000132169 0.000097078 -0.000007153 7 6 -0.000083449 -0.000169263 0.000071014 8 6 0.000178397 -0.000079285 0.000011552 9 6 0.000008203 0.000145550 0.000007778 10 1 -0.000015655 0.000003098 0.000002029 11 1 -0.000020206 0.000027668 0.000006272 12 1 0.000028254 -0.000030786 -0.000004533 13 16 0.003303961 -0.004508625 -0.002245936 14 8 -0.001653414 0.004769596 0.001489127 15 8 0.000346601 0.000079598 0.001043845 16 1 -0.000152922 0.000022376 0.000761135 17 1 -0.000101711 -0.000461377 0.000105100 18 1 0.000055459 0.000172815 -0.000042082 19 1 0.000055687 -0.000003877 -0.000317629 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769596 RMS 0.001139111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004648810 RMS 0.000555259 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -8.82D-05 DEPred=-6.37D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 3.6045D+00 2.2733D-01 Trust test= 1.38D+00 RLast= 7.58D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00471 0.01730 0.01834 0.01866 0.02012 Eigenvalues --- 0.02028 0.02122 0.02153 0.02201 0.02291 Eigenvalues --- 0.03139 0.05492 0.06981 0.07089 0.08032 Eigenvalues --- 0.09959 0.11549 0.12060 0.12170 0.12919 Eigenvalues --- 0.14693 0.16000 0.16000 0.16012 0.16156 Eigenvalues --- 0.18751 0.21952 0.22008 0.22730 0.23981 Eigenvalues --- 0.24722 0.26543 0.33647 0.33686 0.33696 Eigenvalues --- 0.33737 0.35014 0.37252 0.37527 0.38748 Eigenvalues --- 0.39818 0.40201 0.41089 0.42668 0.44215 Eigenvalues --- 0.46431 0.48482 0.53540 0.57229 0.61503 Eigenvalues --- 0.97546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.23985959D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66624 -0.66624 Iteration 1 RMS(Cart)= 0.00703781 RMS(Int)= 0.00003340 Iteration 2 RMS(Cart)= 0.00003335 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81490 0.00021 -0.00082 -0.00090 -0.00172 2.81318 R2 3.47310 -0.00218 -0.00704 -0.00226 -0.00929 3.46381 R3 2.10643 -0.00072 -0.00279 -0.00211 -0.00490 2.10153 R4 2.09111 0.00032 -0.00101 0.00085 -0.00015 2.09096 R5 2.65361 0.00049 0.00094 0.00042 0.00134 2.65495 R6 2.66530 -0.00001 -0.00048 -0.00010 -0.00058 2.66472 R7 2.83898 0.00020 -0.00132 0.00051 -0.00082 2.83816 R8 2.65621 -0.00012 -0.00068 -0.00030 -0.00099 2.65522 R9 2.70613 -0.00025 0.00101 -0.00019 0.00081 2.70694 R10 2.09658 0.00009 -0.00160 0.00024 -0.00136 2.09522 R11 2.09629 0.00028 0.00009 0.00068 0.00077 2.09707 R12 2.05736 0.00005 -0.00007 0.00011 0.00004 2.05740 R13 2.63198 0.00008 0.00091 0.00008 0.00100 2.63297 R14 2.63274 0.00010 0.00098 0.00019 0.00118 2.63391 R15 2.05935 0.00001 0.00004 -0.00005 -0.00001 2.05935 R16 2.64683 -0.00010 -0.00068 -0.00058 -0.00125 2.64558 R17 2.05640 0.00002 0.00007 -0.00005 0.00002 2.05643 R18 2.05788 0.00003 0.00015 -0.00001 0.00014 2.05802 R19 3.14603 0.00465 0.00091 0.00572 0.00663 3.15266 R20 2.77498 -0.00110 -0.00025 -0.00149 -0.00174 2.77324 A1 2.03462 0.00037 0.00016 0.00142 0.00154 2.03615 A2 1.90043 0.00012 0.00170 0.00238 0.00407 1.90449 A3 1.92683 0.00008 0.00083 -0.00011 0.00073 1.92756 A4 1.87601 -0.00011 0.00173 0.00143 0.00316 1.87917 A5 1.86555 -0.00040 -0.00149 -0.00297 -0.00445 1.86110 A6 1.85135 -0.00012 -0.00334 -0.00257 -0.00591 1.84544 A7 2.16015 0.00039 -0.00012 0.00052 0.00037 2.16052 A8 2.04659 -0.00019 0.00087 -0.00027 0.00062 2.04721 A9 2.07632 -0.00020 -0.00070 -0.00025 -0.00095 2.07537 A10 2.12881 -0.00011 -0.00282 0.00042 -0.00246 2.12636 A11 2.09183 0.00001 0.00081 -0.00023 0.00059 2.09242 A12 2.06254 0.00010 0.00202 -0.00019 0.00187 2.06441 A13 1.93473 -0.00008 -0.00425 0.00388 -0.00044 1.93430 A14 1.96926 0.00009 0.00275 -0.00180 0.00097 1.97023 A15 1.95417 -0.00028 -0.00120 -0.00189 -0.00310 1.95107 A16 1.78772 -0.00008 -0.00104 0.00062 -0.00038 1.78734 A17 1.90582 0.00034 -0.00055 -0.00073 -0.00128 1.90454 A18 1.90446 0.00004 0.00437 0.00013 0.00449 1.90896 A19 2.08795 -0.00007 0.00087 -0.00002 0.00085 2.08880 A20 2.10848 0.00014 0.00015 0.00037 0.00051 2.10899 A21 2.08673 -0.00006 -0.00101 -0.00035 -0.00136 2.08537 A22 2.10631 0.00006 -0.00038 0.00033 -0.00006 2.10625 A23 2.08871 -0.00004 0.00085 -0.00009 0.00077 2.08947 A24 2.08817 -0.00002 -0.00047 -0.00024 -0.00070 2.08747 A25 2.08880 -0.00001 -0.00012 -0.00004 -0.00016 2.08864 A26 2.09854 -0.00003 -0.00095 -0.00026 -0.00120 2.09734 A27 2.09583 0.00004 0.00106 0.00030 0.00137 2.09720 A28 2.09450 0.00000 0.00026 -0.00016 0.00011 2.09461 A29 2.09547 -0.00003 -0.00116 -0.00021 -0.00138 2.09409 A30 2.09321 0.00003 0.00090 0.00037 0.00127 2.09448 A31 1.76463 -0.00002 -0.00015 0.00291 0.00273 1.76736 A32 1.82496 -0.00010 0.00131 0.00077 0.00208 1.82704 A33 1.90854 -0.00008 -0.00464 -0.00173 -0.00637 1.90217 A34 2.05650 -0.00059 -0.00507 0.00250 -0.00265 2.05386 D1 -0.18941 -0.00019 -0.00405 -0.00203 -0.00609 -0.19550 D2 2.96955 -0.00008 -0.00659 -0.00212 -0.00872 2.96084 D3 1.93556 0.00003 -0.00029 0.00278 0.00250 1.93806 D4 -1.18866 0.00014 -0.00283 0.00270 -0.00013 -1.18879 D5 -2.32185 0.00000 -0.00285 0.00099 -0.00185 -2.32370 D6 0.83712 0.00011 -0.00539 0.00091 -0.00448 0.83263 D7 -0.21579 0.00026 0.00299 0.00776 0.01076 -0.20503 D8 1.76640 0.00012 -0.00167 0.00722 0.00555 1.77194 D9 -2.35354 -0.00008 -0.00073 0.00252 0.00179 -2.35175 D10 -0.37135 -0.00021 -0.00539 0.00197 -0.00342 -0.37477 D11 1.94839 0.00030 0.00300 0.00621 0.00921 1.95760 D12 -2.35262 0.00017 -0.00166 0.00567 0.00400 -2.34861 D13 0.03761 0.00016 -0.00511 -0.00080 -0.00592 0.03169 D14 -3.10847 0.00019 -0.00442 -0.00095 -0.00539 -3.11386 D15 -3.12164 0.00005 -0.00251 -0.00072 -0.00323 -3.12487 D16 0.01547 0.00007 -0.00183 -0.00087 -0.00270 0.01277 D17 -0.02336 -0.00009 0.00303 0.00063 0.00366 -0.01970 D18 3.11020 -0.00013 0.00322 0.00082 0.00405 3.11425 D19 3.13474 0.00001 0.00061 0.00055 0.00115 3.13589 D20 -0.01489 -0.00003 0.00080 0.00074 0.00154 -0.01335 D21 0.60016 0.00036 0.01412 -0.00231 0.01179 0.61195 D22 2.59368 0.00027 0.01181 -0.00017 0.01162 2.60530 D23 -1.53279 0.00018 0.01875 -0.00283 0.01592 -1.51687 D24 -2.53702 0.00034 0.01345 -0.00217 0.01127 -2.52575 D25 -0.54349 0.00024 0.01114 -0.00002 0.01110 -0.53239 D26 1.61322 0.00015 0.01808 -0.00268 0.01540 1.62862 D27 -0.00431 -0.00007 0.00141 0.00035 0.00177 -0.00254 D28 3.13789 -0.00003 0.00125 0.00046 0.00172 3.13960 D29 3.13296 -0.00005 0.00206 0.00021 0.00227 3.13524 D30 -0.00802 0.00000 0.00190 0.00032 0.00222 -0.00581 D31 -1.11757 0.00037 -0.01346 0.01191 -0.00154 -1.11911 D32 3.06066 0.00034 -0.01403 0.01179 -0.00224 3.05842 D33 1.04333 0.00019 -0.01826 0.01163 -0.00663 1.03670 D34 0.00294 -0.00002 0.00068 -0.00008 0.00060 0.00353 D35 -3.13659 0.00001 0.00029 0.00003 0.00032 -3.13627 D36 3.13650 -0.00006 0.00088 0.00011 0.00100 3.13750 D37 -0.00302 -0.00002 0.00049 0.00023 0.00072 -0.00231 D38 -0.00779 0.00002 0.00006 0.00031 0.00037 -0.00742 D39 3.13693 0.00003 0.00031 0.00014 0.00045 3.13738 D40 3.13320 -0.00002 0.00022 0.00020 0.00043 3.13363 D41 -0.00527 -0.00001 0.00047 0.00003 0.00051 -0.00476 D42 0.00846 0.00003 -0.00110 -0.00045 -0.00155 0.00691 D43 -3.13519 -0.00001 -0.00072 -0.00056 -0.00128 -3.13647 D44 -3.13625 0.00002 -0.00136 -0.00028 -0.00164 -3.13788 D45 0.00328 -0.00001 -0.00097 -0.00039 -0.00136 0.00192 D46 0.88074 -0.00026 0.00522 -0.01348 -0.00829 0.87246 D47 -1.03752 -0.00011 0.00539 -0.01505 -0.00966 -1.04719 Item Value Threshold Converged? Maximum Force 0.004649 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.028721 0.001800 NO RMS Displacement 0.007036 0.001200 NO Predicted change in Energy=-4.431199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.934878 -0.344865 -0.160962 2 6 0 -5.327898 1.009666 -0.047095 3 6 0 -6.070793 2.202087 -0.056835 4 6 0 -7.570068 2.200594 -0.145383 5 1 0 -3.336014 0.165787 0.072686 6 6 0 -3.923624 1.082220 0.058565 7 6 0 -5.409805 3.439451 0.022415 8 6 0 -4.020280 3.498865 0.114006 9 6 0 -3.275914 2.313381 0.136191 10 1 0 -5.988636 4.362726 0.012760 11 1 0 -3.516648 4.461838 0.171013 12 1 0 -2.190266 2.353341 0.212453 13 16 0 -7.758260 -0.445066 -0.002821 14 8 0 -8.120861 1.082685 0.560892 15 8 0 -8.244692 -0.573208 -1.381453 16 1 0 -5.656378 -0.787482 -1.142415 17 1 0 -5.512812 -1.023067 0.604688 18 1 0 -8.033597 3.062970 0.374963 19 1 0 -7.920493 2.174042 -1.197987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488672 0.000000 3 C 2.552701 1.404940 0.000000 4 C 3.025467 2.540728 1.501888 0.000000 5 H 2.658845 2.166583 3.412084 4.702681 0.000000 6 C 2.475865 1.410111 2.424408 3.819543 1.088731 7 C 3.824967 2.432158 1.405081 2.495928 3.875566 8 C 4.302970 2.816368 2.432165 3.788639 3.402842 9 C 3.771560 2.438013 2.803747 4.304854 2.149374 10 H 4.711102 3.418065 2.163320 2.683421 4.965309 11 H 5.390959 3.904573 3.417901 4.652262 4.300971 12 H 4.630537 3.423093 3.892799 5.393853 2.473391 13 S 1.832967 2.832820 3.139727 2.656174 4.464875 14 O 2.708781 2.859305 2.416077 1.432452 4.896306 15 O 2.622399 3.576827 3.765994 3.110782 5.172596 16 H 1.112080 2.130109 3.207452 3.685767 2.787343 17 H 1.106489 2.142667 3.339248 3.897038 2.536701 18 H 4.037966 3.422718 2.186359 1.108743 5.527416 19 H 3.370902 3.066247 2.173570 1.109720 5.163831 6 7 8 9 10 6 C 0.000000 7 C 2.786858 0.000000 8 C 2.419213 1.393808 0.000000 9 C 1.393310 2.415465 1.399980 0.000000 10 H 3.876609 1.089760 2.151961 3.402046 0.000000 11 H 3.405891 2.156710 1.088215 2.162182 2.479030 12 H 2.154985 3.403114 2.161219 1.089057 4.301759 13 S 4.128051 4.539312 5.435140 5.264959 5.123152 14 O 4.227190 3.632372 4.780418 5.016822 3.950380 15 O 4.846207 5.109683 6.055067 5.943433 5.603308 16 H 2.817902 4.391422 4.756909 4.113003 5.288617 17 H 2.693697 4.501524 4.787097 4.044143 5.439077 18 H 4.573331 2.674007 4.045345 4.822286 2.449984 19 H 4.329661 3.064995 4.322979 4.834415 3.160430 11 12 13 14 15 11 H 0.000000 12 H 2.491339 0.000000 13 S 6.488390 6.235382 0.000000 14 O 5.724461 6.075190 1.668316 0.000000 15 O 7.079282 6.910955 1.467536 2.555391 0.000000 16 H 5.818840 4.869740 2.415333 3.531637 2.608145 17 H 5.852942 4.753240 2.396912 3.352317 3.407388 18 H 4.732996 5.888506 3.539046 1.990907 4.043680 19 H 5.148011 5.903981 2.883483 2.079631 2.772391 16 17 18 19 16 H 0.000000 17 H 1.768751 0.000000 18 H 4.772796 4.806540 0.000000 19 H 3.728261 4.389541 1.810292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706299 -1.382439 -0.074824 2 6 0 -0.599742 -0.669558 -0.027889 3 6 0 -0.724881 0.726016 0.074919 4 6 0 0.475036 1.628713 0.106636 5 1 0 -1.686097 -2.539585 -0.157954 6 6 0 -1.768434 -1.457303 -0.072968 7 6 0 -2.000297 1.311215 0.146406 8 6 0 -3.148098 0.521174 0.113428 9 6 0 -3.029429 -0.869067 -0.000993 10 1 0 -2.094123 2.393859 0.227975 11 1 0 -4.131696 0.982868 0.173301 12 1 0 -3.922764 -1.491184 -0.032088 13 16 0 2.200450 -0.347192 -0.310504 14 8 0 1.519529 1.117064 -0.729526 15 8 0 2.789549 -0.233962 1.028826 16 1 0 0.840417 -1.959340 0.866409 17 1 0 0.708511 -2.131761 -0.888968 18 1 0 0.277853 2.623930 -0.340548 19 1 0 0.865349 1.758987 1.137249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3402417 0.6980321 0.5773646 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 341.6947620679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000219 -0.000232 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779722164411E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001250419 0.000168162 -0.000456879 2 6 0.000580892 0.000494006 0.000389585 3 6 0.000479856 0.000249676 0.000024400 4 6 -0.000395338 -0.001363239 0.000252957 5 1 -0.000046099 -0.000084132 -0.000006858 6 6 -0.000011539 0.000169578 0.000003185 7 6 0.000190413 -0.000136314 0.000046055 8 6 -0.000218530 0.000121799 -0.000015947 9 6 0.000071834 -0.000216121 0.000001012 10 1 -0.000060189 -0.000030051 -0.000005668 11 1 0.000056883 -0.000019169 -0.000005134 12 1 -0.000004574 0.000062828 0.000006151 13 16 0.001219180 -0.003215230 -0.001253177 14 8 -0.001006217 0.004006515 0.001241886 15 8 0.000088375 -0.000229010 0.000121577 16 1 0.000176750 -0.000143447 -0.000641902 17 1 0.000397781 -0.000544460 0.000556687 18 1 -0.000115773 0.000415913 -0.000114787 19 1 -0.000153284 0.000292696 -0.000143143 ------------------------------------------------------------------- Cartesian Forces: Max 0.004006515 RMS 0.000824641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003694388 RMS 0.000417420 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -5.91D-05 DEPred=-4.43D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 3.6045D+00 1.3896D-01 Trust test= 1.33D+00 RLast= 4.63D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00416 0.01700 0.01833 0.01862 0.02011 Eigenvalues --- 0.02024 0.02122 0.02153 0.02200 0.02290 Eigenvalues --- 0.02731 0.05310 0.06837 0.07247 0.08074 Eigenvalues --- 0.10053 0.11379 0.12029 0.12335 0.12995 Eigenvalues --- 0.14711 0.16000 0.16001 0.16020 0.16169 Eigenvalues --- 0.18420 0.21974 0.22023 0.22698 0.23761 Eigenvalues --- 0.24734 0.26252 0.33646 0.33687 0.33696 Eigenvalues --- 0.33734 0.35271 0.37293 0.37662 0.39361 Eigenvalues --- 0.39829 0.40211 0.41083 0.42523 0.45261 Eigenvalues --- 0.47608 0.48478 0.53765 0.55913 0.60177 Eigenvalues --- 0.85849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.40561963D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64659 -0.82074 0.17416 Iteration 1 RMS(Cart)= 0.00648688 RMS(Int)= 0.00002709 Iteration 2 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81318 0.00073 -0.00090 0.00069 -0.00020 2.81298 R2 3.46381 -0.00031 -0.00417 0.00159 -0.00257 3.46123 R3 2.10153 0.00067 -0.00244 0.00032 -0.00212 2.09940 R4 2.09096 0.00087 0.00017 0.00167 0.00184 2.09280 R5 2.65495 0.00017 0.00062 -0.00010 0.00052 2.65548 R6 2.66472 -0.00006 -0.00025 -0.00009 -0.00034 2.66439 R7 2.83816 0.00068 -0.00018 0.00072 0.00054 2.83870 R8 2.65522 -0.00009 -0.00046 -0.00026 -0.00072 2.65450 R9 2.70694 -0.00045 0.00026 -0.00176 -0.00149 2.70545 R10 2.09522 0.00032 -0.00046 0.00049 0.00003 2.09525 R11 2.09707 0.00018 0.00048 0.00024 0.00072 2.09778 R12 2.05740 0.00005 0.00005 0.00014 0.00018 2.05758 R13 2.63297 -0.00008 0.00041 0.00002 0.00043 2.63340 R14 2.63391 -0.00009 0.00050 -0.00001 0.00049 2.63441 R15 2.05935 0.00001 -0.00002 0.00008 0.00006 2.05941 R16 2.64558 0.00009 -0.00063 0.00044 -0.00019 2.64538 R17 2.05643 0.00001 0.00000 0.00007 0.00006 2.05649 R18 2.05802 0.00000 0.00005 0.00003 0.00009 2.05810 R19 3.15266 0.00369 0.00405 0.00555 0.00960 3.16226 R20 2.77324 -0.00012 -0.00106 -0.00049 -0.00155 2.77169 A1 2.03615 0.00022 0.00095 -0.00036 0.00057 2.03672 A2 1.90449 -0.00005 0.00219 0.00134 0.00352 1.90802 A3 1.92756 -0.00018 0.00026 -0.00066 -0.00040 1.92716 A4 1.87917 -0.00004 0.00159 0.00054 0.00212 1.88128 A5 1.86110 0.00000 -0.00249 -0.00126 -0.00373 1.85737 A6 1.84544 0.00004 -0.00295 0.00046 -0.00249 1.84295 A7 2.16052 0.00008 0.00027 -0.00095 -0.00070 2.15982 A8 2.04721 -0.00011 0.00017 0.00075 0.00094 2.04814 A9 2.07537 0.00003 -0.00043 0.00019 -0.00024 2.07513 A10 2.12636 0.00015 -0.00085 -0.00131 -0.00217 2.12419 A11 2.09242 -0.00011 0.00017 0.00006 0.00023 2.09265 A12 2.06441 -0.00004 0.00068 0.00125 0.00194 2.06635 A13 1.93430 0.00003 0.00083 -0.00164 -0.00082 1.93348 A14 1.97023 -0.00001 -0.00009 0.00013 0.00004 1.97027 A15 1.95107 -0.00002 -0.00169 0.00050 -0.00118 1.94989 A16 1.78734 -0.00003 0.00003 0.00051 0.00053 1.78788 A17 1.90454 0.00026 -0.00069 0.00237 0.00169 1.90623 A18 1.90896 -0.00021 0.00176 -0.00180 -0.00003 1.90892 A19 2.08880 -0.00010 0.00032 -0.00033 -0.00001 2.08880 A20 2.10899 0.00003 0.00029 -0.00013 0.00016 2.10915 A21 2.08537 0.00007 -0.00061 0.00046 -0.00015 2.08522 A22 2.10625 0.00008 0.00006 -0.00006 0.00000 2.10624 A23 2.08947 -0.00011 0.00027 -0.00025 0.00002 2.08949 A24 2.08747 0.00003 -0.00033 0.00032 -0.00002 2.08745 A25 2.08864 0.00001 -0.00007 0.00004 -0.00004 2.08860 A26 2.09734 0.00006 -0.00053 0.00020 -0.00033 2.09700 A27 2.09720 -0.00006 0.00061 -0.00023 0.00037 2.09757 A28 2.09461 -0.00005 0.00000 -0.00009 -0.00009 2.09452 A29 2.09409 0.00009 -0.00059 0.00031 -0.00028 2.09381 A30 2.09448 -0.00004 0.00059 -0.00021 0.00037 2.09485 A31 1.76736 -0.00017 0.00181 -0.00075 0.00104 1.76840 A32 1.82704 -0.00005 0.00100 -0.00049 0.00052 1.82757 A33 1.90217 0.00015 -0.00290 0.00006 -0.00285 1.89932 A34 2.05386 -0.00042 -0.00039 -0.00583 -0.00623 2.04762 D1 -0.19550 -0.00007 -0.00288 -0.00555 -0.00842 -0.20392 D2 2.96084 0.00003 -0.00391 -0.00467 -0.00858 2.95226 D3 1.93806 -0.00001 0.00169 -0.00400 -0.00230 1.93576 D4 -1.18879 0.00010 0.00065 -0.00312 -0.00246 -1.19125 D5 -2.32370 -0.00009 -0.00045 -0.00304 -0.00348 -2.32718 D6 0.83263 0.00002 -0.00149 -0.00216 -0.00364 0.82899 D7 -0.20503 0.00014 0.00617 0.00277 0.00896 -0.19608 D8 1.77194 0.00022 0.00403 0.00239 0.00642 1.77837 D9 -2.35175 0.00008 0.00135 0.00082 0.00217 -2.34958 D10 -0.37477 0.00016 -0.00080 0.00044 -0.00036 -0.37514 D11 1.95760 0.00006 0.00517 0.00064 0.00582 1.96341 D12 -2.34861 0.00014 0.00302 0.00026 0.00328 -2.34533 D13 0.03169 0.00015 -0.00249 -0.00020 -0.00269 0.02900 D14 -3.11386 0.00017 -0.00233 0.00066 -0.00167 -3.11553 D15 -3.12487 0.00004 -0.00143 -0.00109 -0.00251 -3.12738 D16 0.01277 0.00006 -0.00127 -0.00023 -0.00149 0.01127 D17 -0.01970 -0.00009 0.00158 -0.00061 0.00097 -0.01873 D18 3.11425 -0.00013 0.00178 -0.00069 0.00109 3.11534 D19 3.13589 0.00001 0.00059 0.00023 0.00082 3.13671 D20 -0.01335 -0.00003 0.00079 0.00015 0.00094 -0.01241 D21 0.61195 0.00032 0.00393 0.01034 0.01427 0.62622 D22 2.60530 0.00029 0.00443 0.01001 0.01444 2.61975 D23 -1.51687 -0.00002 0.00539 0.00812 0.01351 -1.50336 D24 -2.52575 0.00029 0.00377 0.00950 0.01327 -2.51248 D25 -0.53239 0.00026 0.00427 0.00917 0.01344 -0.51895 D26 1.62862 -0.00004 0.00523 0.00727 0.01251 1.64112 D27 -0.00254 -0.00006 0.00078 0.00030 0.00107 -0.00147 D28 3.13960 -0.00003 0.00078 -0.00010 0.00068 3.14028 D29 3.13524 -0.00003 0.00093 0.00112 0.00205 3.13728 D30 -0.00581 0.00000 0.00094 0.00072 0.00166 -0.00415 D31 -1.11911 0.00013 0.00252 -0.01098 -0.00845 -1.12756 D32 3.05842 0.00015 0.00222 -0.01064 -0.00841 3.05001 D33 1.03670 0.00029 0.00049 -0.00982 -0.00934 1.02736 D34 0.00353 -0.00002 0.00021 -0.00014 0.00007 0.00360 D35 -3.13627 0.00001 0.00013 -0.00006 0.00007 -3.13620 D36 3.13750 -0.00006 0.00041 -0.00023 0.00019 3.13769 D37 -0.00231 -0.00003 0.00034 -0.00014 0.00019 -0.00211 D38 -0.00742 0.00001 0.00023 -0.00028 -0.00006 -0.00747 D39 3.13738 0.00002 0.00021 -0.00025 -0.00004 3.13734 D40 3.13363 -0.00002 0.00022 0.00012 0.00033 3.13396 D41 -0.00476 -0.00001 0.00020 0.00014 0.00035 -0.00441 D42 0.00691 0.00003 -0.00072 0.00020 -0.00051 0.00640 D43 -3.13647 0.00000 -0.00064 0.00012 -0.00052 -3.13699 D44 -3.13788 0.00002 -0.00070 0.00018 -0.00053 -3.13841 D45 0.00192 -0.00001 -0.00063 0.00009 -0.00053 0.00139 D46 0.87246 -0.00009 -0.00672 0.00424 -0.00249 0.86996 D47 -1.04719 0.00000 -0.00766 0.00508 -0.00257 -1.04975 Item Value Threshold Converged? Maximum Force 0.003694 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.029815 0.001800 NO RMS Displacement 0.006488 0.001200 NO Predicted change in Energy=-2.417641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.935329 -0.343361 -0.165669 2 6 0 -5.327263 1.010372 -0.049533 3 6 0 -6.070118 2.203157 -0.057570 4 6 0 -7.569442 2.198883 -0.149950 5 1 0 -3.335424 0.166399 0.068788 6 6 0 -3.923210 1.082862 0.056721 7 6 0 -5.409544 3.440046 0.025716 8 6 0 -4.019829 3.499399 0.118431 9 6 0 -3.275413 2.314018 0.137717 10 1 0 -5.988480 4.363312 0.018001 11 1 0 -3.516677 4.462473 0.178535 12 1 0 -2.189726 2.353476 0.214331 13 16 0 -7.756098 -0.444987 0.005364 14 8 0 -8.119375 1.088721 0.567523 15 8 0 -8.252590 -0.575314 -1.368595 16 1 0 -5.661328 -0.786443 -1.146906 17 1 0 -5.510729 -1.024393 0.597470 18 1 0 -8.035343 3.066675 0.359186 19 1 0 -7.915997 2.160672 -1.203875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488565 0.000000 3 C 2.552374 1.405217 0.000000 4 C 3.022181 2.539687 1.502174 0.000000 5 H 2.659762 2.166498 3.412170 4.701675 0.000000 6 C 2.476327 1.409933 2.424322 3.818799 1.088826 7 C 3.824558 2.432231 1.404701 2.497299 3.875641 8 C 4.303099 2.816532 2.432057 3.789871 3.402905 9 C 3.772116 2.438164 2.803712 4.305194 2.149563 10 H 4.710556 3.418183 2.163017 2.685592 4.965417 11 H 5.391141 3.904772 3.417647 4.653671 4.301296 12 H 4.631077 3.423112 3.892809 5.394251 2.473279 13 S 1.831606 2.832017 3.139930 2.654997 4.463203 14 O 2.712653 2.860557 2.414988 1.431661 4.897510 15 O 2.621170 3.579366 3.768538 3.106116 5.176363 16 H 1.110956 2.131753 3.208033 3.680624 2.792070 17 H 1.107462 2.143021 3.340520 3.896978 2.535635 18 H 4.039044 3.424781 2.186654 1.108758 5.530386 19 H 3.357246 3.058961 2.173268 1.110099 5.155429 6 7 8 9 10 6 C 0.000000 7 C 2.786838 0.000000 8 C 2.419255 1.394068 0.000000 9 C 1.393537 2.415574 1.399877 0.000000 10 H 3.876621 1.089792 2.152212 3.402156 0.000000 11 H 3.406153 2.156770 1.088249 2.162345 2.478994 12 H 2.155056 3.403445 2.161392 1.089102 4.302153 13 S 4.126500 4.538745 5.434213 5.263665 5.122927 14 O 4.227146 3.628425 4.776958 5.014983 3.945331 15 O 4.850218 5.113719 6.060594 5.948908 5.607038 16 H 2.822070 4.393364 4.760677 4.117731 5.289992 17 H 2.693167 4.502038 4.787166 4.043884 5.439797 18 H 4.575657 2.673093 4.045932 4.824155 2.446901 19 H 4.323555 3.070993 4.326755 4.833053 3.171739 11 12 13 14 15 11 H 0.000000 12 H 2.491977 0.000000 13 S 6.487361 6.233744 0.000000 14 O 5.719996 6.073310 1.673395 0.000000 15 O 7.085322 6.916776 1.466715 2.556426 0.000000 16 H 5.823010 4.874842 2.415033 3.535181 2.609284 17 H 5.852986 4.752458 2.393321 3.357258 3.403658 18 H 4.732783 5.890745 3.540471 1.990670 4.036893 19 H 5.153966 5.902429 2.877027 2.080455 2.761530 16 17 18 19 16 H 0.000000 17 H 1.766960 0.000000 18 H 4.769778 4.813241 0.000000 19 H 3.711101 4.378904 1.810592 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706654 -1.381892 -0.067288 2 6 0 -0.599919 -0.670001 -0.023643 3 6 0 -0.725364 0.725913 0.077951 4 6 0 0.476706 1.626026 0.114736 5 1 0 -1.686190 -2.539951 -0.154089 6 6 0 -1.768518 -1.457442 -0.070792 7 6 0 -2.000515 1.311376 0.144348 8 6 0 -3.148612 0.521416 0.108808 9 6 0 -3.029869 -0.868914 -0.003165 10 1 0 -2.094354 2.394171 0.224329 11 1 0 -4.132162 0.983778 0.164816 12 1 0 -3.923024 -1.491292 -0.035786 13 16 0 2.198800 -0.348723 -0.313949 14 8 0 1.515600 1.120843 -0.730924 15 8 0 2.795484 -0.231480 1.020770 16 1 0 0.843601 -1.956820 0.873418 17 1 0 0.709470 -2.134811 -0.879430 18 1 0 0.279747 2.626530 -0.320630 19 1 0 0.870073 1.744157 1.146059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3420306 0.6979600 0.5771896 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 341.6894488021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000225 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780094883437E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 -0.000967698 -0.000082310 0.000600702 2 6 0.000682205 0.000649610 0.000262891 3 6 0.000382182 -0.000043936 -0.000061138 4 6 -0.000261351 -0.000869421 0.000151114 5 1 -0.000064596 -0.000036400 -0.000006807 6 6 0.000026197 0.000099134 0.000032176 7 6 0.000259084 -0.000032262 0.000021343 8 6 -0.000277934 0.000090736 0.000000455 9 6 0.000003208 -0.000244866 -0.000010462 10 1 -0.000045093 -0.000034854 0.000002571 11 1 0.000066124 -0.000053132 -0.000008913 12 1 -0.000041608 0.000082081 0.000007106 13 16 0.000498570 -0.001819728 -0.000168186 14 8 -0.000519490 0.002222442 0.000594922 15 8 -0.000203148 -0.000295677 -0.000499863 16 1 0.000274178 -0.000062308 -0.001161129 17 1 0.000500447 -0.000325391 0.000387679 18 1 -0.000120046 0.000430399 -0.000162234 19 1 -0.000191232 0.000325884 0.000017772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222442 RMS 0.000518812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221050 RMS 0.000297336 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.73D-05 DEPred=-2.42D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 3.6045D+00 1.3246D-01 Trust test= 1.54D+00 RLast= 4.42D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00462 0.01442 0.01819 0.01880 0.02002 Eigenvalues --- 0.02019 0.02122 0.02153 0.02192 0.02268 Eigenvalues --- 0.02337 0.05536 0.06536 0.07311 0.07936 Eigenvalues --- 0.09992 0.11921 0.12118 0.12571 0.13128 Eigenvalues --- 0.14769 0.16000 0.16000 0.16036 0.16073 Eigenvalues --- 0.18728 0.21926 0.22019 0.22694 0.23788 Eigenvalues --- 0.24732 0.25052 0.33648 0.33687 0.33696 Eigenvalues --- 0.33748 0.36026 0.37336 0.37701 0.39588 Eigenvalues --- 0.39994 0.40156 0.40925 0.42048 0.45343 Eigenvalues --- 0.46126 0.48471 0.52998 0.54755 0.59146 Eigenvalues --- 0.75390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.42846835D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86405 -0.73162 -0.53469 0.40226 Iteration 1 RMS(Cart)= 0.00519272 RMS(Int)= 0.00002052 Iteration 2 RMS(Cart)= 0.00001906 RMS(Int)= 0.00001214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81298 0.00065 0.00009 0.00053 0.00061 2.81359 R2 3.46123 0.00022 0.00080 -0.00257 -0.00179 3.45945 R3 2.09940 0.00112 -0.00080 0.00190 0.00110 2.10050 R4 2.09280 0.00066 0.00218 0.00036 0.00253 2.09533 R5 2.65548 0.00002 0.00006 0.00002 0.00009 2.65557 R6 2.66439 -0.00012 -0.00008 -0.00040 -0.00048 2.66391 R7 2.83870 0.00057 0.00116 -0.00005 0.00112 2.83982 R8 2.65450 -0.00003 -0.00034 -0.00001 -0.00035 2.65415 R9 2.70545 -0.00012 -0.00179 -0.00004 -0.00181 2.70363 R10 2.09525 0.00031 0.00081 -0.00002 0.00079 2.09604 R11 2.09778 0.00003 0.00067 -0.00030 0.00036 2.09815 R12 2.05758 0.00000 0.00021 -0.00014 0.00007 2.05765 R13 2.63340 -0.00016 -0.00005 0.00010 0.00006 2.63346 R14 2.63441 -0.00017 -0.00001 0.00010 0.00008 2.63449 R15 2.05941 -0.00001 0.00003 0.00005 0.00007 2.05948 R16 2.64538 0.00005 0.00007 -0.00008 -0.00001 2.64538 R17 2.05649 -0.00002 0.00001 -0.00001 0.00001 2.05650 R18 2.05810 -0.00004 0.00000 -0.00006 -0.00006 2.05805 R19 3.16226 0.00222 0.00863 0.00147 0.01009 3.17235 R20 2.77169 0.00056 -0.00142 0.00092 -0.00050 2.77119 A1 2.03672 0.00020 0.00060 0.00080 0.00139 2.03811 A2 1.90802 -0.00023 0.00256 -0.00202 0.00055 1.90856 A3 1.92716 -0.00028 -0.00075 -0.00103 -0.00178 1.92538 A4 1.88128 0.00001 0.00120 0.00033 0.00152 1.88281 A5 1.85737 0.00019 -0.00292 0.00205 -0.00086 1.85650 A6 1.84295 0.00012 -0.00092 -0.00011 -0.00103 1.84192 A7 2.15982 -0.00002 -0.00048 -0.00059 -0.00105 2.15877 A8 2.04814 -0.00009 0.00037 0.00023 0.00058 2.04873 A9 2.07513 0.00011 0.00009 0.00036 0.00046 2.07559 A10 2.12419 0.00019 -0.00049 -0.00027 -0.00072 2.12346 A11 2.09265 -0.00012 -0.00021 -0.00006 -0.00029 2.09236 A12 2.06635 -0.00006 0.00071 0.00033 0.00101 2.06736 A13 1.93348 -0.00006 0.00180 -0.00077 0.00110 1.93457 A14 1.97027 -0.00003 -0.00150 0.00016 -0.00135 1.96892 A15 1.94989 0.00010 -0.00071 0.00066 -0.00005 1.94984 A16 1.78788 0.00013 0.00104 0.00082 0.00183 1.78971 A17 1.90623 0.00013 0.00162 0.00024 0.00186 1.90809 A18 1.90892 -0.00027 -0.00207 -0.00112 -0.00319 1.90573 A19 2.08880 -0.00006 -0.00042 0.00027 -0.00015 2.08865 A20 2.10915 -0.00003 0.00011 -0.00031 -0.00020 2.10895 A21 2.08522 0.00009 0.00030 0.00005 0.00035 2.08556 A22 2.10624 0.00004 0.00022 -0.00019 0.00004 2.10628 A23 2.08949 -0.00008 -0.00039 0.00019 -0.00021 2.08928 A24 2.08745 0.00004 0.00017 0.00000 0.00017 2.08762 A25 2.08860 0.00003 0.00002 0.00007 0.00009 2.08869 A26 2.09700 0.00007 0.00012 0.00004 0.00017 2.09717 A27 2.09757 -0.00010 -0.00014 -0.00011 -0.00025 2.09732 A28 2.09452 -0.00001 -0.00023 0.00014 -0.00008 2.09443 A29 2.09381 0.00009 0.00028 -0.00001 0.00027 2.09409 A30 2.09485 -0.00008 -0.00005 -0.00013 -0.00019 2.09467 A31 1.76840 -0.00027 0.00135 -0.00006 0.00129 1.76969 A32 1.82757 0.00008 -0.00006 0.00066 0.00061 1.82818 A33 1.89932 0.00013 -0.00050 -0.00138 -0.00189 1.89743 A34 2.04762 -0.00007 -0.00268 -0.00008 -0.00271 2.04491 D1 -0.20392 -0.00001 -0.00564 -0.00262 -0.00826 -0.21217 D2 2.95226 0.00004 -0.00459 -0.00291 -0.00749 2.94476 D3 1.93576 -0.00004 -0.00148 -0.00325 -0.00473 1.93103 D4 -1.19125 0.00001 -0.00043 -0.00354 -0.00397 -1.19522 D5 -2.32718 -0.00018 -0.00153 -0.00514 -0.00667 -2.33385 D6 0.82899 -0.00013 -0.00049 -0.00543 -0.00591 0.82308 D7 -0.19608 0.00009 0.00736 0.00325 0.01062 -0.18546 D8 1.77837 0.00015 0.00729 0.00194 0.00925 1.78761 D9 -2.34958 0.00024 0.00255 0.00509 0.00764 -2.34193 D10 -0.37514 0.00031 0.00249 0.00378 0.00627 -0.36886 D11 1.96341 0.00001 0.00444 0.00410 0.00854 1.97195 D12 -2.34533 0.00007 0.00437 0.00279 0.00717 -2.33816 D13 0.02900 0.00006 -0.00002 -0.00052 -0.00054 0.02847 D14 -3.11553 0.00007 0.00052 -0.00113 -0.00061 -3.11614 D15 -3.12738 0.00001 -0.00108 -0.00023 -0.00131 -3.12869 D16 0.01127 0.00001 -0.00055 -0.00084 -0.00139 0.00989 D17 -0.01873 -0.00004 -0.00051 0.00055 0.00004 -0.01869 D18 3.11534 -0.00005 -0.00047 0.00089 0.00042 3.11575 D19 3.13671 0.00001 0.00049 0.00029 0.00078 3.13749 D20 -0.01241 0.00000 0.00053 0.00063 0.00116 -0.01125 D21 0.62622 0.00010 0.00537 0.00248 0.00785 0.63407 D22 2.61975 0.00021 0.00689 0.00310 0.01000 2.62975 D23 -1.50336 -0.00010 0.00246 0.00226 0.00472 -1.49864 D24 -2.51248 0.00009 0.00484 0.00308 0.00793 -2.50456 D25 -0.51895 0.00020 0.00636 0.00371 0.01008 -0.50888 D26 1.64112 -0.00010 0.00193 0.00287 0.00480 1.64592 D27 -0.00147 -0.00002 0.00031 0.00041 0.00071 -0.00076 D28 3.14028 0.00000 0.00006 0.00084 0.00089 3.14118 D29 3.13728 -0.00001 0.00083 -0.00019 0.00064 3.13792 D30 -0.00415 0.00000 0.00058 0.00024 0.00082 -0.00333 D31 -1.12756 0.00006 0.00062 -0.00119 -0.00058 -1.12814 D32 3.05001 0.00005 0.00091 -0.00148 -0.00057 3.04943 D33 1.02736 0.00024 0.00208 -0.00071 0.00137 1.02874 D34 0.00360 -0.00001 -0.00027 0.00004 -0.00023 0.00337 D35 -3.13620 0.00000 -0.00007 -0.00030 -0.00037 -3.13657 D36 3.13769 -0.00002 -0.00024 0.00038 0.00014 3.13782 D37 -0.00211 -0.00001 -0.00003 0.00003 0.00000 -0.00212 D38 -0.00747 0.00001 -0.00004 0.00026 0.00023 -0.00725 D39 3.13734 0.00000 -0.00016 0.00021 0.00005 3.13739 D40 3.13396 -0.00001 0.00021 -0.00016 0.00005 3.13401 D41 -0.00441 -0.00001 0.00008 -0.00021 -0.00013 -0.00455 D42 0.00640 0.00001 0.00002 -0.00049 -0.00047 0.00593 D43 -3.13699 0.00000 -0.00018 -0.00014 -0.00033 -3.13731 D44 -3.13841 0.00001 0.00015 -0.00043 -0.00029 -3.13870 D45 0.00139 0.00000 -0.00006 -0.00009 -0.00015 0.00124 D46 0.86996 -0.00002 -0.00640 -0.00136 -0.00774 0.86223 D47 -1.04975 -0.00004 -0.00676 -0.00160 -0.00834 -1.05809 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.021673 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-1.670809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.935791 -0.342229 -0.169149 2 6 0 -5.326526 1.011132 -0.050841 3 6 0 -6.069595 2.203844 -0.058445 4 6 0 -7.569364 2.198351 -0.153198 5 1 0 -3.335294 0.166393 0.066956 6 6 0 -3.922745 1.083127 0.056006 7 6 0 -5.409099 3.440374 0.027578 8 6 0 -4.019427 3.499520 0.121731 9 6 0 -3.274951 2.314155 0.139440 10 1 0 -5.988181 4.363602 0.021041 11 1 0 -3.516139 4.462389 0.184016 12 1 0 -2.189356 2.353747 0.216858 13 16 0 -7.754392 -0.446705 0.012774 14 8 0 -8.121066 1.093892 0.569782 15 8 0 -8.259287 -0.584293 -1.357127 16 1 0 -5.665404 -0.783177 -1.153006 17 1 0 -5.505933 -1.025705 0.590799 18 1 0 -8.035118 3.071247 0.348198 19 1 0 -7.914250 2.156302 -1.207728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488888 0.000000 3 C 2.551990 1.405267 0.000000 4 C 3.020490 2.539742 1.502769 0.000000 5 H 2.660269 2.166210 3.412234 4.701560 0.000000 6 C 2.476831 1.409681 2.424474 3.819074 1.088862 7 C 3.824159 2.431910 1.404515 2.498409 3.875716 8 C 4.303034 2.816091 2.431960 3.790868 3.403054 9 C 3.772490 2.437835 2.803813 4.305930 2.149832 10 H 4.709965 3.417896 2.162753 2.686785 4.965530 11 H 5.391085 3.904336 3.417594 4.654913 4.301394 12 H 4.631746 3.422881 3.892880 5.394958 2.473896 13 S 1.830661 2.832643 3.141500 2.656708 4.461755 14 O 2.717331 2.863822 2.415615 1.430701 4.900684 15 O 2.620785 3.585087 3.775583 3.109428 5.180468 16 H 1.111538 2.132873 3.206825 3.676164 2.796319 17 H 1.108801 2.143033 3.342039 3.899463 2.531241 18 H 4.040624 3.426336 2.186555 1.109176 5.532235 19 H 3.351955 3.057142 2.173905 1.110291 5.152805 6 7 8 9 10 6 C 0.000000 7 C 2.786874 0.000000 8 C 2.419219 1.394113 0.000000 9 C 1.393566 2.415672 1.399875 0.000000 10 H 3.876695 1.089830 2.152387 3.402334 0.000000 11 H 3.406042 2.156915 1.088253 2.162190 2.479378 12 H 2.155222 3.403428 2.161250 1.089071 4.302201 13 S 4.125988 4.539824 5.434568 5.263439 5.124317 14 O 4.229655 3.626945 4.776112 5.015882 3.942248 15 O 4.856216 5.122394 6.069676 5.956871 5.615953 16 H 2.825184 4.392932 4.761900 4.120455 5.288847 17 H 2.690662 4.502494 4.786166 4.041741 5.440755 18 H 4.577074 2.671147 4.044809 4.824516 2.442777 19 H 4.322134 3.074184 4.329127 4.833516 3.176758 11 12 13 14 15 11 H 0.000000 12 H 2.491546 0.000000 13 S 6.487782 6.233282 0.000000 14 O 5.718474 6.074288 1.678733 0.000000 15 O 7.095179 6.924851 1.466450 2.558981 0.000000 16 H 5.824339 4.878496 2.415808 3.538595 2.609492 17 H 5.851831 4.749759 2.392682 3.366311 3.401502 18 H 4.731110 5.891093 3.545039 1.991588 4.039969 19 H 5.157361 5.902782 2.879379 2.081113 2.766266 16 17 18 19 16 H 0.000000 17 H 1.767797 0.000000 18 H 4.767152 4.820855 0.000000 19 H 3.701464 4.377197 1.809044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706933 -1.380592 -0.061145 2 6 0 -0.600840 -0.670045 -0.020624 3 6 0 -0.726665 0.725907 0.080668 4 6 0 0.476367 1.625582 0.120842 5 1 0 -1.685379 -2.540608 -0.151890 6 6 0 -1.768673 -1.458064 -0.069542 7 6 0 -2.002037 1.310851 0.143339 8 6 0 -3.149807 0.520455 0.105245 9 6 0 -3.030417 -0.869931 -0.005304 10 1 0 -2.096274 2.393728 0.222253 11 1 0 -4.133739 0.982358 0.158325 12 1 0 -3.923413 -1.492394 -0.039574 13 16 0 2.197953 -0.349811 -0.317409 14 8 0 1.513626 1.126818 -0.729001 15 8 0 2.804153 -0.233027 1.012764 16 1 0 0.845107 -1.951910 0.882264 17 1 0 0.708261 -2.138680 -0.870304 18 1 0 0.276943 2.629601 -0.306297 19 1 0 0.869864 1.739572 1.152789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3423774 0.6973899 0.5765097 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 341.6150761270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000335 -0.000223 -0.000134 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780374034210E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 -0.000343535 -0.000331106 0.000983243 2 6 0.000290324 0.000459626 0.000084021 3 6 0.000092612 -0.000268115 -0.000066897 4 6 -0.000034780 -0.000309203 -0.000039834 5 1 -0.000036774 0.000002188 -0.000006936 6 6 0.000104590 0.000024842 0.000086442 7 6 0.000191219 0.000058458 0.000026942 8 6 -0.000229195 0.000066774 -0.000012491 9 6 -0.000012975 -0.000185509 -0.000006280 10 1 -0.000015311 -0.000026007 -0.000004847 11 1 0.000043020 -0.000040705 -0.000007359 12 1 -0.000029729 0.000055540 0.000002800 13 16 -0.000060285 -0.000138319 0.000442688 14 8 0.000082184 0.000480939 -0.000011641 15 8 -0.000220093 -0.000277039 -0.000555364 16 1 0.000133664 0.000138404 -0.000922712 17 1 0.000267194 -0.000053646 -0.000016779 18 1 -0.000114342 0.000190989 -0.000082657 19 1 -0.000107788 0.000151888 0.000107663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983243 RMS 0.000258128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794330 RMS 0.000144979 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 11 12 13 14 15 16 17 DE= -2.79D-05 DEPred=-1.67D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 3.6045D+00 1.0982D-01 Trust test= 1.67D+00 RLast= 3.66D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00425 0.01240 0.01810 0.01890 0.01968 Eigenvalues --- 0.02024 0.02109 0.02123 0.02153 0.02206 Eigenvalues --- 0.02298 0.05917 0.06348 0.07272 0.07915 Eigenvalues --- 0.10009 0.11971 0.12213 0.12691 0.13060 Eigenvalues --- 0.14832 0.15970 0.16000 0.16002 0.16089 Eigenvalues --- 0.19623 0.21797 0.22006 0.22755 0.24180 Eigenvalues --- 0.24712 0.24881 0.33648 0.33687 0.33696 Eigenvalues --- 0.33757 0.37041 0.37472 0.37764 0.38224 Eigenvalues --- 0.39798 0.40263 0.40687 0.42069 0.43968 Eigenvalues --- 0.45840 0.48477 0.53908 0.55448 0.58625 Eigenvalues --- 0.66330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.52663421D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44639 -2.18208 0.33680 0.83012 -0.43122 Iteration 1 RMS(Cart)= 0.00518388 RMS(Int)= 0.00002317 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00001438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81359 0.00029 0.00119 -0.00002 0.00118 2.81477 R2 3.45945 0.00028 -0.00154 -0.00017 -0.00169 3.45776 R3 2.10050 0.00079 0.00330 -0.00004 0.00326 2.10376 R4 2.09533 0.00013 0.00172 -0.00062 0.00110 2.09643 R5 2.65557 -0.00013 -0.00018 -0.00023 -0.00042 2.65515 R6 2.66391 -0.00001 -0.00052 0.00036 -0.00016 2.66375 R7 2.83982 0.00016 0.00070 -0.00011 0.00057 2.84039 R8 2.65415 0.00004 -0.00003 -0.00001 -0.00004 2.65411 R9 2.70363 -0.00009 -0.00119 -0.00019 -0.00140 2.70223 R10 2.09604 0.00016 0.00063 0.00019 0.00082 2.09686 R11 2.09815 -0.00007 -0.00025 0.00003 -0.00022 2.09793 R12 2.05765 -0.00002 -0.00010 0.00002 -0.00008 2.05757 R13 2.63346 -0.00012 -0.00004 -0.00012 -0.00016 2.63330 R14 2.63449 -0.00015 -0.00007 -0.00020 -0.00027 2.63422 R15 2.05948 -0.00001 0.00009 -0.00011 -0.00002 2.05946 R16 2.64538 0.00005 0.00020 0.00000 0.00021 2.64559 R17 2.05650 -0.00002 0.00000 -0.00003 -0.00003 2.05647 R18 2.05805 -0.00003 -0.00011 0.00001 -0.00009 2.05795 R19 3.17235 0.00043 0.00547 0.00053 0.00600 3.17835 R20 2.77119 0.00062 0.00095 -0.00006 0.00089 2.77208 A1 2.03811 0.00007 0.00109 -0.00010 0.00099 2.03910 A2 1.90856 -0.00024 -0.00232 -0.00076 -0.00308 1.90548 A3 1.92538 -0.00015 -0.00204 0.00052 -0.00151 1.92387 A4 1.88281 0.00003 0.00051 -0.00037 0.00016 1.88297 A5 1.85650 0.00019 0.00231 0.00027 0.00258 1.85908 A6 1.84192 0.00013 0.00054 0.00052 0.00105 1.84297 A7 2.15877 -0.00008 -0.00123 -0.00011 -0.00137 2.15740 A8 2.04873 -0.00002 0.00047 0.00010 0.00059 2.04932 A9 2.07559 0.00010 0.00076 0.00000 0.00076 2.07635 A10 2.12346 0.00014 -0.00030 -0.00003 -0.00039 2.12308 A11 2.09236 -0.00007 -0.00029 -0.00001 -0.00030 2.09206 A12 2.06736 -0.00007 0.00059 0.00005 0.00068 2.06804 A13 1.93457 -0.00007 -0.00039 -0.00020 -0.00066 1.93391 A14 1.96892 0.00001 -0.00059 0.00039 -0.00018 1.96875 A15 1.94984 0.00013 0.00126 0.00014 0.00139 1.95123 A16 1.78971 0.00007 0.00173 -0.00027 0.00149 1.79120 A17 1.90809 0.00001 0.00160 -0.00009 0.00151 1.90960 A18 1.90573 -0.00016 -0.00355 -0.00002 -0.00357 1.90216 A19 2.08865 0.00000 0.00001 0.00007 0.00008 2.08873 A20 2.10895 -0.00006 -0.00051 -0.00007 -0.00058 2.10837 A21 2.08556 0.00006 0.00050 -0.00001 0.00050 2.08606 A22 2.10628 0.00000 -0.00016 0.00004 -0.00013 2.10615 A23 2.08928 -0.00003 -0.00007 -0.00012 -0.00019 2.08910 A24 2.08762 0.00003 0.00024 0.00008 0.00032 2.08794 A25 2.08869 0.00002 0.00014 0.00006 0.00020 2.08890 A26 2.09717 0.00005 0.00036 0.00007 0.00042 2.09759 A27 2.09732 -0.00007 -0.00050 -0.00013 -0.00063 2.09669 A28 2.09443 0.00000 0.00007 -0.00003 0.00004 2.09448 A29 2.09409 0.00006 0.00039 0.00011 0.00050 2.09459 A30 2.09467 -0.00006 -0.00047 -0.00008 -0.00055 2.09412 A31 1.76969 -0.00017 -0.00010 0.00011 0.00001 1.76969 A32 1.82818 0.00008 0.00052 -0.00019 0.00032 1.82849 A33 1.89743 0.00008 -0.00110 -0.00006 -0.00115 1.89628 A34 2.04491 0.00010 -0.00157 0.00000 -0.00161 2.04330 D1 -0.21217 0.00001 -0.00594 -0.00306 -0.00901 -0.22118 D2 2.94476 0.00002 -0.00532 -0.00250 -0.00783 2.93694 D3 1.93103 -0.00010 -0.00633 -0.00426 -0.01061 1.92042 D4 -1.19522 -0.00009 -0.00571 -0.00370 -0.00943 -1.20465 D5 -2.33385 -0.00017 -0.00820 -0.00378 -0.01197 -2.34583 D6 0.82308 -0.00016 -0.00757 -0.00322 -0.01079 0.81229 D7 -0.18546 0.00004 0.00641 0.00259 0.00899 -0.17647 D8 1.78761 0.00009 0.00535 0.00251 0.00785 1.79546 D9 -2.34193 0.00028 0.00828 0.00398 0.01225 -2.32968 D10 -0.36886 0.00033 0.00722 0.00390 0.01111 -0.35775 D11 1.97195 0.00003 0.00634 0.00342 0.00975 1.98171 D12 -2.33816 0.00009 0.00528 0.00334 0.00861 -2.32955 D13 0.02847 0.00000 0.00026 0.00153 0.00178 0.03025 D14 -3.11614 0.00000 -0.00037 0.00133 0.00095 -3.11519 D15 -3.12869 -0.00001 -0.00038 0.00097 0.00058 -3.12811 D16 0.00989 -0.00001 -0.00101 0.00076 -0.00025 0.00964 D17 -0.01869 -0.00001 -0.00015 -0.00044 -0.00058 -0.01927 D18 3.11575 -0.00001 0.00027 -0.00131 -0.00104 3.11472 D19 3.13749 0.00001 0.00046 0.00009 0.00056 3.13805 D20 -0.01125 0.00001 0.00088 -0.00078 0.00011 -0.01115 D21 0.63407 0.00000 0.00529 0.00035 0.00563 0.63970 D22 2.62975 0.00005 0.00685 0.00013 0.00697 2.63671 D23 -1.49864 -0.00005 0.00267 0.00051 0.00318 -1.49546 D24 -2.50456 -0.00001 0.00591 0.00055 0.00646 -2.49810 D25 -0.50888 0.00005 0.00747 0.00033 0.00779 -0.50109 D26 1.64592 -0.00006 0.00330 0.00071 0.00401 1.64993 D27 -0.00076 0.00001 0.00045 -0.00008 0.00037 -0.00038 D28 3.14118 0.00000 0.00092 -0.00071 0.00021 3.14138 D29 3.13792 0.00001 -0.00016 -0.00028 -0.00044 3.13748 D30 -0.00333 0.00000 0.00030 -0.00091 -0.00060 -0.00393 D31 -1.12814 -0.00004 -0.00272 -0.00025 -0.00296 -1.13110 D32 3.04943 -0.00007 -0.00283 -0.00047 -0.00329 3.04614 D33 1.02874 0.00008 -0.00032 -0.00028 -0.00060 1.02814 D34 0.00337 0.00000 -0.00019 0.00011 -0.00007 0.00329 D35 -3.13657 0.00000 -0.00053 0.00069 0.00016 -3.13641 D36 3.13782 0.00000 0.00023 -0.00076 -0.00053 3.13730 D37 -0.00212 0.00000 -0.00011 -0.00018 -0.00029 -0.00241 D38 -0.00725 0.00000 0.00026 -0.00060 -0.00033 -0.00758 D39 3.13739 -0.00001 0.00012 -0.00042 -0.00030 3.13709 D40 3.13401 0.00001 -0.00020 0.00003 -0.00017 3.13384 D41 -0.00455 0.00000 -0.00034 0.00021 -0.00013 -0.00468 D42 0.00593 0.00000 -0.00039 0.00058 0.00018 0.00612 D43 -3.13731 0.00000 -0.00005 0.00000 -0.00005 -3.13736 D44 -3.13870 0.00001 -0.00025 0.00040 0.00015 -3.13855 D45 0.00124 0.00000 0.00009 -0.00018 -0.00008 0.00116 D46 0.86223 0.00004 -0.00267 -0.00110 -0.00380 0.85842 D47 -1.05809 0.00000 -0.00282 -0.00092 -0.00377 -1.06186 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.018968 0.001800 NO RMS Displacement 0.005185 0.001200 NO Predicted change in Energy=-4.949626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.936561 -0.341468 -0.171721 2 6 0 -5.325820 1.011692 -0.050916 3 6 0 -6.069051 2.204035 -0.059580 4 6 0 -7.569029 2.197571 -0.155742 5 1 0 -3.335179 0.166022 0.069064 6 6 0 -3.922234 1.082956 0.057864 7 6 0 -5.408642 3.440499 0.027683 8 6 0 -4.019224 3.499389 0.123623 9 6 0 -3.274685 2.313949 0.142325 10 1 0 -5.987846 4.363636 0.020524 11 1 0 -3.515448 4.461937 0.186605 12 1 0 -2.189263 2.354161 0.221119 13 16 0 -7.753150 -0.447801 0.019971 14 8 0 -8.119972 1.097593 0.573159 15 8 0 -8.265613 -0.590605 -1.347089 16 1 0 -5.671278 -0.775311 -1.162054 17 1 0 -5.499159 -1.028400 0.581627 18 1 0 -8.035424 3.074425 0.339072 19 1 0 -7.914341 2.151687 -1.209850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489510 0.000000 3 C 2.551415 1.405044 0.000000 4 C 3.018597 2.539544 1.503071 0.000000 5 H 2.661336 2.166150 3.412346 4.701406 0.000000 6 C 2.477743 1.409598 2.424755 3.819308 1.088819 7 C 3.823838 2.431489 1.404492 2.499158 3.875972 8 C 4.302975 2.815367 2.431727 3.791292 3.403267 9 C 3.772989 2.437287 2.803806 4.306249 2.150027 10 H 4.709309 3.417442 2.162611 2.687573 4.965779 11 H 5.391001 3.903595 3.417546 4.655758 4.301303 12 H 4.632816 3.422604 3.892825 5.395223 2.474712 13 S 1.829767 2.833209 3.142412 2.657587 4.460679 14 O 2.719013 2.864286 2.414715 1.429960 4.900631 15 O 2.620695 3.590237 3.780552 3.111022 5.185282 16 H 1.113263 2.132451 3.201590 3.667717 2.803412 17 H 1.109382 2.142926 3.344333 3.903199 2.524317 18 H 4.041592 3.427669 2.187035 1.109612 5.533897 19 H 3.347410 3.056658 2.175076 1.110175 5.152399 6 7 8 9 10 6 C 0.000000 7 C 2.787172 0.000000 8 C 2.419272 1.393971 0.000000 9 C 1.393483 2.415787 1.399984 0.000000 10 H 3.876984 1.089821 2.152447 3.402542 0.000000 11 H 3.405813 2.157029 1.088236 2.161893 2.479919 12 H 2.155412 3.403226 2.160974 1.089021 4.302030 13 S 4.125599 4.540446 5.434451 5.262972 5.125058 14 O 4.229273 3.624647 4.773557 5.014174 3.939340 15 O 4.862061 5.128555 6.076418 5.963568 5.621662 16 H 2.828518 4.388338 4.759759 4.121722 5.282753 17 H 2.686791 4.504010 4.785483 4.038881 5.443134 18 H 4.578576 2.670385 4.044363 4.825108 2.440515 19 H 4.322754 3.077507 4.332019 4.835402 3.180868 11 12 13 14 15 11 H 0.000000 12 H 2.490518 0.000000 13 S 6.487789 6.232839 0.000000 14 O 5.715757 6.072578 1.681909 0.000000 15 O 7.102427 6.932023 1.466924 2.560972 0.000000 16 H 5.821964 4.881721 2.416326 3.537631 2.607475 17 H 5.851065 4.746272 2.394374 3.374697 3.400717 18 H 4.730604 5.891544 3.547898 1.992438 4.040863 19 H 5.161163 5.904675 2.880240 2.081471 2.768103 16 17 18 19 16 H 0.000000 17 H 1.770339 0.000000 18 H 4.760571 4.829560 0.000000 19 H 3.687944 4.376694 1.807005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707486 -1.379489 -0.054740 2 6 0 -0.601695 -0.670020 -0.018141 3 6 0 -0.727362 0.725724 0.083142 4 6 0 0.476380 1.624880 0.124941 5 1 0 -1.685020 -2.541085 -0.151287 6 6 0 -1.768950 -1.458595 -0.069436 7 6 0 -2.002870 1.310591 0.143206 8 6 0 -3.150294 0.520053 0.102942 9 6 0 -3.030706 -0.870428 -0.007589 10 1 0 -2.097121 2.393471 0.221936 11 1 0 -4.134593 0.981335 0.154254 12 1 0 -3.923941 -1.492371 -0.043444 13 16 0 2.197201 -0.350782 -0.320369 14 8 0 1.510543 1.129145 -0.729190 15 8 0 2.811258 -0.232408 1.006577 16 1 0 0.845380 -1.941808 0.896121 17 1 0 0.706220 -2.145810 -0.856910 18 1 0 0.275848 2.631733 -0.296099 19 1 0 0.871674 1.736853 1.156296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3433660 0.6969969 0.5761274 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 341.5758671953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000213 -0.000092 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780535589564E-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 0.000483764 -0.000278943 0.000380152 2 6 -0.000083847 0.000004483 0.000069789 3 6 -0.000102524 -0.000147026 -0.000105105 4 6 0.000077207 0.000155195 -0.000083139 5 1 -0.000013526 0.000009757 0.000015551 6 6 0.000082267 0.000019601 0.000068469 7 6 0.000090582 0.000108454 -0.000001043 8 6 -0.000095319 0.000047601 0.000010808 9 6 -0.000006596 -0.000108487 -0.000018801 10 1 -0.000001618 -0.000004635 -0.000001001 11 1 0.000010573 -0.000002472 -0.000004120 12 1 -0.000001555 0.000007612 0.000010140 13 16 -0.000505013 0.000761949 0.000522755 14 8 0.000210178 -0.000631291 -0.000308132 15 8 -0.000004043 -0.000191517 -0.000112558 16 1 -0.000078079 0.000261958 -0.000197362 17 1 -0.000050833 0.000023795 -0.000295807 18 1 -0.000017848 -0.000022125 0.000006565 19 1 0.000006231 -0.000013910 0.000042840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761949 RMS 0.000209754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625354 RMS 0.000091302 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 11 12 13 14 15 16 17 18 DE= -1.62D-05 DEPred=-4.95D-06 R= 3.26D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 3.6045D+00 1.1848D-01 Trust test= 3.26D+00 RLast= 3.95D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.00717 0.01769 0.01867 0.01937 Eigenvalues --- 0.02024 0.02069 0.02125 0.02153 0.02201 Eigenvalues --- 0.02296 0.05015 0.06634 0.06995 0.08152 Eigenvalues --- 0.09874 0.11468 0.12029 0.12222 0.13022 Eigenvalues --- 0.14778 0.16000 0.16001 0.16018 0.16148 Eigenvalues --- 0.18887 0.21911 0.22005 0.22711 0.24064 Eigenvalues --- 0.24732 0.25705 0.33647 0.33686 0.33696 Eigenvalues --- 0.33740 0.34769 0.37310 0.37618 0.39115 Eigenvalues --- 0.39811 0.40275 0.40969 0.42509 0.44540 Eigenvalues --- 0.47071 0.48482 0.54045 0.56900 0.61076 Eigenvalues --- 0.72985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.91293190D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68667 -0.74624 -0.05857 0.18708 -0.06894 Iteration 1 RMS(Cart)= 0.00494310 RMS(Int)= 0.00001710 Iteration 2 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 -0.00006 0.00068 -0.00003 0.00064 2.81541 R2 3.45776 0.00032 -0.00139 0.00004 -0.00135 3.45641 R3 2.10376 0.00005 0.00209 -0.00006 0.00202 2.10578 R4 2.09643 -0.00024 0.00038 -0.00041 -0.00004 2.09639 R5 2.65515 -0.00004 -0.00026 -0.00004 -0.00031 2.65484 R6 2.66375 0.00003 -0.00008 0.00003 -0.00005 2.66371 R7 2.84039 -0.00008 0.00021 -0.00009 0.00012 2.84052 R8 2.65411 0.00010 0.00001 0.00022 0.00023 2.65433 R9 2.70223 0.00007 -0.00062 0.00001 -0.00061 2.70162 R10 2.09686 -0.00001 0.00042 0.00004 0.00046 2.09732 R11 2.09793 -0.00004 -0.00020 0.00005 -0.00016 2.09777 R12 2.05757 -0.00002 -0.00008 -0.00002 -0.00010 2.05747 R13 2.63330 -0.00006 -0.00009 -0.00011 -0.00020 2.63310 R14 2.63422 -0.00005 -0.00017 -0.00008 -0.00024 2.63398 R15 2.05946 0.00000 -0.00002 0.00001 -0.00002 2.05945 R16 2.64559 0.00007 0.00008 0.00023 0.00031 2.64590 R17 2.05647 0.00000 -0.00003 0.00003 0.00000 2.05647 R18 2.05795 0.00000 -0.00006 0.00002 -0.00004 2.05791 R19 3.17835 -0.00063 0.00284 0.00033 0.00317 3.18152 R20 2.77208 0.00012 0.00071 -0.00011 0.00060 2.77269 A1 2.03910 -0.00007 0.00063 -0.00023 0.00039 2.03948 A2 1.90548 -0.00008 -0.00228 -0.00042 -0.00270 1.90278 A3 1.92387 0.00006 -0.00083 0.00061 -0.00022 1.92365 A4 1.88297 0.00004 -0.00001 -0.00021 -0.00022 1.88274 A5 1.85908 0.00002 0.00196 -0.00001 0.00195 1.86103 A6 1.84297 0.00004 0.00067 0.00031 0.00098 1.84395 A7 2.15740 -0.00002 -0.00077 -0.00006 -0.00084 2.15656 A8 2.04932 0.00001 0.00030 0.00005 0.00036 2.04968 A9 2.07635 0.00002 0.00046 0.00001 0.00047 2.07681 A10 2.12308 0.00001 -0.00013 -0.00020 -0.00034 2.12273 A11 2.09206 0.00000 -0.00017 0.00005 -0.00013 2.09193 A12 2.06804 -0.00001 0.00031 0.00015 0.00046 2.06850 A13 1.93391 -0.00002 -0.00045 -0.00022 -0.00068 1.93324 A14 1.96875 0.00001 0.00002 -0.00004 -0.00001 1.96873 A15 1.95123 0.00003 0.00089 0.00013 0.00101 1.95225 A16 1.79120 0.00001 0.00083 -0.00022 0.00062 1.79182 A17 1.90960 -0.00003 0.00064 0.00025 0.00088 1.91048 A18 1.90216 0.00000 -0.00195 0.00009 -0.00186 1.90030 A19 2.08873 0.00000 0.00012 -0.00010 0.00003 2.08876 A20 2.10837 -0.00001 -0.00037 -0.00001 -0.00038 2.10799 A21 2.08606 0.00001 0.00024 0.00011 0.00035 2.08641 A22 2.10615 -0.00002 -0.00010 -0.00007 -0.00017 2.10598 A23 2.08910 0.00001 -0.00006 -0.00004 -0.00010 2.08899 A24 2.08794 0.00001 0.00016 0.00011 0.00027 2.08821 A25 2.08890 0.00000 0.00013 -0.00001 0.00012 2.08901 A26 2.09759 0.00001 0.00024 0.00005 0.00029 2.09788 A27 2.09669 -0.00001 -0.00036 -0.00004 -0.00041 2.09629 A28 2.09448 0.00001 0.00005 0.00004 0.00009 2.09457 A29 2.09459 0.00000 0.00027 0.00001 0.00028 2.09487 A30 2.09412 -0.00002 -0.00032 -0.00005 -0.00037 2.09375 A31 1.76969 -0.00001 -0.00001 0.00022 0.00020 1.76989 A32 1.82849 -0.00005 0.00026 -0.00044 -0.00018 1.82832 A33 1.89628 0.00004 -0.00078 0.00006 -0.00072 1.89556 A34 2.04330 0.00012 -0.00039 0.00007 -0.00034 2.04296 D1 -0.22118 -0.00005 -0.00512 -0.00427 -0.00939 -0.23057 D2 2.93694 -0.00006 -0.00451 -0.00355 -0.00807 2.92886 D3 1.92042 -0.00012 -0.00656 -0.00507 -0.01163 1.90879 D4 -1.20465 -0.00012 -0.00596 -0.00435 -0.01031 -1.21496 D5 -2.34583 -0.00008 -0.00754 -0.00459 -0.01213 -2.35795 D6 0.81229 -0.00008 -0.00694 -0.00387 -0.01081 0.80148 D7 -0.17647 0.00006 0.00522 0.00366 0.00888 -0.16760 D8 1.79546 0.00009 0.00446 0.00365 0.00811 1.80357 D9 -2.32968 0.00019 0.00783 0.00455 0.01238 -2.31731 D10 -0.35775 0.00022 0.00706 0.00455 0.01161 -0.34614 D11 1.98171 0.00011 0.00614 0.00429 0.01043 1.99213 D12 -2.32955 0.00014 0.00537 0.00429 0.00966 -2.31989 D13 0.03025 -0.00001 0.00116 0.00207 0.00322 0.03347 D14 -3.11519 -0.00001 0.00051 0.00129 0.00179 -3.11340 D15 -3.12811 -0.00001 0.00055 0.00134 0.00188 -3.12622 D16 0.00964 -0.00001 -0.00010 0.00056 0.00045 0.01009 D17 -0.01927 0.00000 -0.00027 -0.00136 -0.00163 -0.02090 D18 3.11472 0.00001 -0.00059 -0.00090 -0.00148 3.11324 D19 3.13805 -0.00001 0.00032 -0.00068 -0.00036 3.13769 D20 -0.01115 0.00001 0.00000 -0.00021 -0.00021 -0.01136 D21 0.63970 -0.00003 0.00253 0.00049 0.00301 0.64271 D22 2.63671 -0.00003 0.00328 0.00006 0.00334 2.64005 D23 -1.49546 -0.00001 0.00141 0.00024 0.00164 -1.49382 D24 -2.49810 -0.00003 0.00317 0.00126 0.00442 -2.49368 D25 -0.50109 -0.00003 0.00393 0.00082 0.00475 -0.49634 D26 1.64993 0.00000 0.00205 0.00101 0.00306 1.65299 D27 -0.00038 0.00001 0.00021 -0.00056 -0.00035 -0.00073 D28 3.14138 0.00000 0.00013 -0.00002 0.00011 3.14149 D29 3.13748 0.00001 -0.00042 -0.00131 -0.00174 3.13575 D30 -0.00393 0.00000 -0.00050 -0.00077 -0.00128 -0.00521 D31 -1.13110 -0.00005 -0.00111 -0.00036 -0.00147 -1.13257 D32 3.04614 -0.00005 -0.00139 -0.00009 -0.00147 3.04466 D33 1.02814 -0.00004 0.00015 -0.00018 -0.00003 1.02811 D34 0.00329 0.00000 0.00000 -0.00015 -0.00015 0.00315 D35 -3.13641 -0.00001 0.00014 -0.00045 -0.00031 -3.13672 D36 3.13730 0.00001 -0.00032 0.00032 0.00000 3.13730 D37 -0.00241 0.00001 -0.00018 0.00002 -0.00016 -0.00257 D38 -0.00758 0.00000 -0.00021 0.00020 -0.00001 -0.00759 D39 3.13709 0.00000 -0.00017 0.00027 0.00009 3.13718 D40 3.13384 0.00001 -0.00013 -0.00034 -0.00047 3.13337 D41 -0.00468 0.00000 -0.00009 -0.00027 -0.00036 -0.00504 D42 0.00612 -0.00001 0.00011 0.00015 0.00026 0.00637 D43 -3.13736 0.00000 -0.00004 0.00046 0.00042 -3.13695 D44 -3.13855 0.00000 0.00007 0.00009 0.00016 -3.13839 D45 0.00116 0.00001 -0.00008 0.00039 0.00031 0.00147 D46 0.85842 -0.00002 -0.00243 -0.00162 -0.00404 0.85438 D47 -1.06186 0.00002 -0.00245 -0.00124 -0.00369 -1.06555 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.019234 0.001800 NO RMS Displacement 0.004944 0.001200 NO Predicted change in Energy=-5.201925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.936990 -0.340758 -0.174515 2 6 0 -5.325396 1.012152 -0.051057 3 6 0 -6.068576 2.204323 -0.061220 4 6 0 -7.568598 2.197189 -0.157674 5 1 0 -3.335381 0.165703 0.072870 6 6 0 -3.922000 1.082836 0.060193 7 6 0 -5.408127 3.440868 0.026503 8 6 0 -4.018985 3.499417 0.124758 9 6 0 -3.274581 2.313728 0.145375 10 1 0 -5.987336 4.363982 0.018283 11 1 0 -3.514778 4.461713 0.188187 12 1 0 -2.189354 2.354200 0.226390 13 16 0 -7.751731 -0.448597 0.026777 14 8 0 -8.118482 1.100132 0.575780 15 8 0 -8.270877 -0.596857 -1.337520 16 1 0 -5.677466 -0.767109 -1.170813 17 1 0 -5.493212 -1.031615 0.571449 18 1 0 -8.035323 3.076384 0.333207 19 1 0 -7.914725 2.148274 -1.211289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489850 0.000000 3 C 2.550998 1.404882 0.000000 4 C 3.017218 2.539219 1.503136 0.000000 5 H 2.661968 2.166101 3.412376 4.701086 0.000000 6 C 2.478284 1.409572 2.424926 3.819283 1.088768 7 C 3.823716 2.431362 1.404611 2.499659 3.876227 8 C 4.302936 2.814980 2.431601 3.791480 3.403478 9 C 3.773201 2.436910 2.803758 4.306274 2.150108 10 H 4.708958 3.417270 2.162648 2.688185 4.966024 11 H 5.390955 3.903211 3.417587 4.656302 4.301301 12 H 4.633390 3.422402 3.892756 5.395223 2.475170 13 S 1.829052 2.833186 3.143046 2.658523 4.459107 14 O 2.719929 2.863912 2.413943 1.429637 4.899401 15 O 2.620152 3.594406 3.784928 3.113186 5.189395 16 H 1.114332 2.131566 3.195868 3.659220 2.811093 17 H 1.109362 2.143049 3.347030 3.906919 2.517615 18 H 4.041986 3.428180 2.187272 1.109856 5.534374 19 H 3.343893 3.056393 2.175791 1.110091 5.152674 6 7 8 9 10 6 C 0.000000 7 C 2.787476 0.000000 8 C 2.419389 1.393843 0.000000 9 C 1.393378 2.415904 1.400151 0.000000 10 H 3.877278 1.089812 2.152491 3.402754 0.000000 11 H 3.405734 2.157090 1.088238 2.161798 2.480316 12 H 2.155471 3.403131 2.160880 1.089000 4.302000 13 S 4.124711 4.540971 5.434134 5.262069 5.125824 14 O 4.228072 3.623090 4.771360 5.012129 3.937677 15 O 4.867001 5.134114 6.082459 5.969377 5.626960 16 H 2.831842 4.383284 4.757342 4.122834 5.276178 17 H 2.683466 4.506363 4.785722 4.036729 5.446339 18 H 4.579105 2.670033 4.043932 4.825100 2.439536 19 H 4.323619 3.079930 4.334444 4.837236 3.183714 11 12 13 14 15 11 H 0.000000 12 H 2.489944 0.000000 13 S 6.487601 6.231818 0.000000 14 O 5.713542 6.070365 1.683588 0.000000 15 O 7.108966 6.938262 1.467243 2.561974 0.000000 16 H 5.819337 4.884841 2.416247 3.534930 2.604335 17 H 5.851303 4.743236 2.395304 3.381775 3.398323 18 H 4.730275 5.891377 3.549622 1.992820 4.042217 19 H 5.164308 5.906709 2.881512 2.081762 2.771015 16 17 18 19 16 H 0.000000 17 H 1.771831 0.000000 18 H 4.753315 4.836811 0.000000 19 H 3.675109 4.376479 1.805935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708079 -1.378466 -0.048077 2 6 0 -0.602089 -0.669899 -0.015742 3 6 0 -0.728031 0.725643 0.085712 4 6 0 0.475887 1.624654 0.127888 5 1 0 -1.684166 -2.541396 -0.152133 6 6 0 -1.768799 -1.459051 -0.069779 7 6 0 -2.003871 1.310269 0.143831 8 6 0 -3.150822 0.519404 0.101017 9 6 0 -3.030668 -0.871145 -0.010151 10 1 0 -2.098377 2.393114 0.222605 11 1 0 -4.135519 0.980015 0.150713 12 1 0 -3.923897 -1.492920 -0.048352 13 16 0 2.196305 -0.351337 -0.323072 14 8 0 1.507855 1.130403 -0.729213 15 8 0 2.817645 -0.231756 1.000725 16 1 0 0.845984 -1.930830 0.909844 17 1 0 0.705598 -2.152884 -0.842403 18 1 0 0.274600 2.632917 -0.290047 19 1 0 0.872778 1.735750 1.158634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3446469 0.6967038 0.5758388 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 341.5532083372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000186 -0.000127 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780626426754E-01 A.U. after 13 cycles NFock= 12 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 0.000961705 -0.000109731 -0.000160226 2 6 -0.000277634 -0.000235939 0.000086888 3 6 -0.000135165 0.000006583 -0.000091394 4 6 0.000080942 0.000350371 -0.000115737 5 1 0.000011429 0.000004383 0.000012004 6 6 0.000062648 0.000028695 0.000080830 7 6 0.000004634 0.000049289 0.000019850 8 6 0.000011492 -0.000007728 0.000003461 9 6 -0.000013126 -0.000001765 -0.000007047 10 1 0.000006355 0.000001010 -0.000010892 11 1 -0.000010114 0.000011040 -0.000005447 12 1 0.000012263 -0.000014903 0.000003124 13 16 -0.000868944 0.001271885 0.000565893 14 8 0.000270577 -0.001215242 -0.000464020 15 8 0.000126964 -0.000149684 0.000158007 16 1 -0.000170186 0.000263786 0.000226713 17 1 -0.000180792 -0.000012894 -0.000361692 18 1 0.000039372 -0.000128499 0.000044447 19 1 0.000067578 -0.000110658 0.000015240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271885 RMS 0.000328752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217588 RMS 0.000153019 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 11 12 13 14 15 16 17 18 19 DE= -9.08D-06 DEPred=-5.20D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 3.6045D+00 1.1500D-01 Trust test= 1.75D+00 RLast= 3.83D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00507 0.01665 0.01854 0.01932 Eigenvalues --- 0.02020 0.02063 0.02128 0.02154 0.02200 Eigenvalues --- 0.02296 0.04571 0.06606 0.06903 0.08154 Eigenvalues --- 0.09733 0.11507 0.12005 0.12245 0.13104 Eigenvalues --- 0.14713 0.16000 0.16001 0.16031 0.16190 Eigenvalues --- 0.18495 0.21950 0.22020 0.22688 0.23957 Eigenvalues --- 0.24741 0.25461 0.33647 0.33685 0.33692 Eigenvalues --- 0.33721 0.34379 0.37314 0.37646 0.39443 Eigenvalues --- 0.39899 0.40254 0.40943 0.42398 0.44940 Eigenvalues --- 0.47413 0.48475 0.55186 0.55343 0.60188 Eigenvalues --- 0.95876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.46294957D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57632 -1.69550 -0.00497 0.13025 -0.00610 Iteration 1 RMS(Cart)= 0.00991122 RMS(Int)= 0.00006673 Iteration 2 RMS(Cart)= 0.00007644 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81541 -0.00023 0.00080 -0.00003 0.00075 2.81616 R2 3.45641 0.00046 -0.00172 0.00035 -0.00138 3.45503 R3 2.10578 -0.00034 0.00265 -0.00001 0.00264 2.10842 R4 2.09639 -0.00031 -0.00049 -0.00024 -0.00074 2.09565 R5 2.65484 0.00000 -0.00044 -0.00011 -0.00056 2.65428 R6 2.66371 0.00008 0.00000 0.00020 0.00020 2.66390 R7 2.84052 -0.00016 -0.00001 -0.00003 -0.00004 2.84048 R8 2.65433 0.00004 0.00040 -0.00004 0.00035 2.65468 R9 2.70162 0.00013 -0.00058 0.00000 -0.00057 2.70105 R10 2.09732 -0.00010 0.00053 0.00003 0.00056 2.09789 R11 2.09777 -0.00003 -0.00027 -0.00007 -0.00033 2.09744 R12 2.05747 0.00000 -0.00015 0.00003 -0.00012 2.05735 R13 2.63310 -0.00001 -0.00030 -0.00011 -0.00041 2.63270 R14 2.63398 0.00000 -0.00036 -0.00013 -0.00049 2.63349 R15 2.05945 0.00000 -0.00003 -0.00003 -0.00007 2.05938 R16 2.64590 0.00001 0.00047 0.00000 0.00048 2.64638 R17 2.05647 0.00000 0.00001 -0.00002 -0.00001 2.05646 R18 2.05791 0.00001 -0.00005 0.00000 -0.00005 2.05787 R19 3.18152 -0.00122 0.00309 0.00024 0.00335 3.18487 R20 2.77269 -0.00018 0.00090 -0.00012 0.00078 2.77347 A1 2.03948 -0.00015 0.00032 -0.00034 -0.00008 2.03940 A2 1.90278 0.00005 -0.00393 -0.00022 -0.00414 1.89864 A3 1.92365 0.00017 0.00005 0.00066 0.00072 1.92437 A4 1.88274 0.00005 -0.00055 -0.00006 -0.00060 1.88215 A5 1.86103 -0.00007 0.00285 -0.00009 0.00277 1.86381 A6 1.84395 -0.00003 0.00153 0.00009 0.00161 1.84556 A7 2.15656 -0.00001 -0.00104 -0.00027 -0.00136 2.15520 A8 2.04968 0.00005 0.00043 0.00028 0.00074 2.05041 A9 2.07681 -0.00003 0.00059 -0.00002 0.00057 2.07739 A10 2.12273 -0.00005 -0.00042 -0.00033 -0.00077 2.12196 A11 2.09193 0.00002 -0.00013 0.00003 -0.00010 2.09184 A12 2.06850 0.00002 0.00053 0.00030 0.00086 2.06936 A13 1.93324 0.00003 -0.00113 -0.00050 -0.00163 1.93160 A14 1.96873 -0.00001 0.00017 -0.00008 0.00009 1.96882 A15 1.95225 -0.00002 0.00143 0.00030 0.00173 1.95398 A16 1.79182 -0.00004 0.00057 -0.00008 0.00050 1.79231 A17 1.91048 -0.00005 0.00099 0.00022 0.00121 1.91169 A18 1.90030 0.00009 -0.00211 0.00012 -0.00200 1.89831 A19 2.08876 0.00001 0.00005 -0.00003 0.00003 2.08879 A20 2.10799 0.00001 -0.00051 -0.00005 -0.00056 2.10743 A21 2.08641 -0.00002 0.00046 0.00007 0.00053 2.08695 A22 2.10598 -0.00001 -0.00026 -0.00001 -0.00028 2.10570 A23 2.08899 0.00001 -0.00011 -0.00012 -0.00023 2.08876 A24 2.08821 0.00000 0.00037 0.00013 0.00051 2.08872 A25 2.08901 0.00000 0.00015 0.00005 0.00020 2.08922 A26 2.09788 -0.00002 0.00038 0.00007 0.00045 2.09833 A27 2.09629 0.00001 -0.00053 -0.00012 -0.00065 2.09563 A28 2.09457 0.00001 0.00015 0.00000 0.00014 2.09471 A29 2.09487 -0.00002 0.00035 0.00010 0.00045 2.09532 A30 2.09375 0.00001 -0.00049 -0.00010 -0.00059 2.09316 A31 1.76989 0.00010 0.00016 0.00037 0.00048 1.77038 A32 1.82832 -0.00013 -0.00039 -0.00064 -0.00103 1.82729 A33 1.89556 0.00003 -0.00078 0.00011 -0.00066 1.89490 A34 2.04296 0.00012 -0.00004 0.00014 0.00008 2.04304 D1 -0.23057 -0.00010 -0.01276 -0.00715 -0.01992 -0.25049 D2 2.92886 -0.00010 -0.01092 -0.00599 -0.01692 2.91195 D3 1.90879 -0.00011 -0.01650 -0.00766 -0.02416 1.88463 D4 -1.21496 -0.00012 -0.01465 -0.00650 -0.02116 -1.23612 D5 -2.35795 -0.00003 -0.01688 -0.00732 -0.02419 -2.38215 D6 0.80148 -0.00003 -0.01504 -0.00616 -0.02120 0.78029 D7 -0.16760 0.00010 0.01166 0.00652 0.01818 -0.14941 D8 1.80357 0.00012 0.01074 0.00657 0.01730 1.82087 D9 -2.31731 0.00011 0.01711 0.00711 0.02423 -2.29308 D10 -0.34614 0.00013 0.01620 0.00715 0.02335 -0.32279 D11 1.99213 0.00015 0.01425 0.00708 0.02133 2.01346 D12 -2.31989 0.00018 0.01333 0.00712 0.02045 -2.29943 D13 0.03347 -0.00002 0.00492 0.00281 0.00772 0.04119 D14 -3.11340 -0.00001 0.00278 0.00215 0.00492 -3.10848 D15 -3.12622 -0.00001 0.00305 0.00163 0.00468 -3.12155 D16 0.01009 -0.00001 0.00091 0.00097 0.00188 0.01197 D17 -0.02090 0.00000 -0.00250 -0.00130 -0.00380 -0.02470 D18 3.11324 0.00001 -0.00225 -0.00199 -0.00424 3.10900 D19 3.13769 0.00000 -0.00072 -0.00019 -0.00092 3.13677 D20 -0.01136 0.00000 -0.00048 -0.00088 -0.00136 -0.01272 D21 0.64271 -0.00002 0.00318 0.00156 0.00473 0.64744 D22 2.64005 -0.00006 0.00328 0.00110 0.00437 2.64442 D23 -1.49382 0.00003 0.00171 0.00142 0.00313 -1.49069 D24 -2.49368 -0.00003 0.00530 0.00221 0.00750 -2.48618 D25 -0.49634 -0.00006 0.00539 0.00175 0.00714 -0.48920 D26 1.65299 0.00003 0.00382 0.00207 0.00589 1.65888 D27 -0.00073 0.00001 -0.00067 -0.00026 -0.00093 -0.00166 D28 3.14149 0.00000 0.00004 -0.00085 -0.00081 3.14069 D29 3.13575 0.00001 -0.00275 -0.00090 -0.00365 3.13210 D30 -0.00521 0.00000 -0.00203 -0.00149 -0.00352 -0.00874 D31 -1.13257 -0.00006 -0.00194 -0.00088 -0.00281 -1.13538 D32 3.04466 -0.00004 -0.00191 -0.00050 -0.00241 3.04226 D33 1.02811 -0.00010 -0.00020 -0.00068 -0.00088 1.02722 D34 0.00315 0.00000 -0.00020 0.00006 -0.00013 0.00301 D35 -3.13672 0.00000 -0.00046 0.00052 0.00006 -3.13666 D36 3.13730 0.00001 0.00005 -0.00063 -0.00058 3.13672 D37 -0.00257 0.00001 -0.00021 -0.00017 -0.00038 -0.00295 D38 -0.00759 0.00000 0.00000 -0.00057 -0.00057 -0.00816 D39 3.13718 -0.00001 0.00018 -0.00052 -0.00034 3.13684 D40 3.13337 0.00001 -0.00072 0.00002 -0.00070 3.13267 D41 -0.00504 0.00001 -0.00054 0.00007 -0.00047 -0.00551 D42 0.00637 0.00000 0.00044 0.00067 0.00110 0.00748 D43 -3.13695 0.00000 0.00070 0.00021 0.00091 -3.13604 D44 -3.13839 0.00000 0.00026 0.00062 0.00088 -3.13752 D45 0.00147 0.00001 0.00052 0.00016 0.00068 0.00215 D46 0.85438 -0.00007 -0.00498 -0.00297 -0.00796 0.84642 D47 -1.06555 0.00002 -0.00435 -0.00246 -0.00681 -1.07235 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.041306 0.001800 NO RMS Displacement 0.009916 0.001200 NO Predicted change in Energy=-8.172655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.937511 -0.339231 -0.180885 2 6 0 -5.324700 1.012972 -0.051087 3 6 0 -6.067588 2.204946 -0.064392 4 6 0 -7.567569 2.196574 -0.161075 5 1 0 -3.335728 0.165293 0.081875 6 6 0 -3.921623 1.082762 0.065907 7 6 0 -5.407039 3.441625 0.023691 8 6 0 -4.018458 3.499589 0.126455 9 6 0 -3.274426 2.313463 0.152021 10 1 0 -5.986191 4.364699 0.012255 11 1 0 -3.513508 4.461493 0.189839 12 1 0 -2.189577 2.354335 0.237459 13 16 0 -7.749086 -0.449484 0.040038 14 8 0 -8.114937 1.104292 0.580748 15 8 0 -8.280837 -0.608865 -1.318583 16 1 0 -5.690363 -0.750490 -1.188175 17 1 0 -5.482583 -1.038706 0.549590 18 1 0 -8.034938 3.079190 0.323690 19 1 0 -7.915253 2.141510 -1.213689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490247 0.000000 3 C 2.550162 1.404586 0.000000 4 C 3.014596 2.538400 1.503117 0.000000 5 H 2.663242 2.166160 3.412424 4.700384 0.000000 6 C 2.479269 1.409676 2.425169 3.819035 1.088704 7 C 3.823365 2.431199 1.404798 2.500436 3.876605 8 C 4.302762 2.814437 2.431349 3.791663 3.403768 9 C 3.773544 2.436423 2.803635 4.306132 2.150189 10 H 4.708145 3.416967 2.162645 2.689157 4.966368 11 H 5.390749 3.902661 3.417596 4.657082 4.301232 12 H 4.634362 3.422209 3.892609 5.395046 2.475838 13 S 1.828324 2.832795 3.143937 2.659891 4.456168 14 O 2.721218 2.862337 2.412319 1.429333 4.896062 15 O 2.618824 3.602172 3.793284 3.117542 5.197567 16 H 1.115728 2.129900 3.184303 3.641981 2.827718 17 H 1.108972 2.143623 3.352683 3.913981 2.505465 18 H 4.042202 3.428572 2.187550 1.110153 5.534604 19 H 3.336499 3.055521 2.176872 1.109916 5.153248 6 7 8 9 10 6 C 0.000000 7 C 2.787917 0.000000 8 C 2.419524 1.393584 0.000000 9 C 1.393163 2.416042 1.400404 0.000000 10 H 3.877684 1.089777 2.152540 3.403054 0.000000 11 H 3.405545 2.157127 1.088233 2.161625 2.480941 12 H 2.155530 3.402934 2.160725 1.088975 4.301925 13 S 4.122854 4.541606 5.433252 5.260133 5.126884 14 O 4.224856 3.620242 4.767071 5.007639 3.935099 15 O 4.876594 5.144598 6.093883 5.980538 5.636744 16 H 2.839362 4.372953 4.752545 4.125613 5.262481 17 H 2.677904 4.511723 4.787361 4.033740 5.453360 18 H 4.579469 2.669684 4.043235 4.824757 2.438625 19 H 4.325205 3.084241 4.338822 4.840662 3.188541 11 12 13 14 15 11 H 0.000000 12 H 2.489010 0.000000 13 S 6.486930 6.229648 0.000000 14 O 5.709357 6.065504 1.685359 0.000000 15 O 7.121187 6.950199 1.467656 2.563180 0.000000 16 H 5.813982 4.891613 2.416082 3.528153 2.597618 17 H 5.853107 4.738570 2.396635 3.394509 3.391911 18 H 4.729906 5.890763 3.551578 1.993164 4.044661 19 H 5.169872 5.910541 2.883174 2.082234 2.776548 16 17 18 19 16 H 0.000000 17 H 1.773716 0.000000 18 H 4.738060 4.850011 0.000000 19 H 3.648897 4.375021 1.804745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709085 -1.376615 -0.033919 2 6 0 -0.602607 -0.669661 -0.011186 3 6 0 -0.729309 0.725489 0.090629 4 6 0 0.474785 1.624220 0.133068 5 1 0 -1.682664 -2.541845 -0.154901 6 6 0 -1.768508 -1.459752 -0.071334 7 6 0 -2.005745 1.309583 0.145416 8 6 0 -3.151789 0.518134 0.097772 9 6 0 -3.030576 -0.872398 -0.015635 10 1 0 -2.100707 2.392275 0.225253 11 1 0 -4.137162 0.977529 0.145175 12 1 0 -3.923728 -1.493943 -0.058408 13 16 0 2.194403 -0.351926 -0.328217 14 8 0 1.502714 1.131682 -0.729348 15 8 0 2.829897 -0.230418 0.989128 16 1 0 0.847543 -1.908271 0.937173 17 1 0 0.705897 -2.166949 -0.811853 18 1 0 0.272553 2.634366 -0.280631 19 1 0 0.874916 1.733555 1.162561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3478321 0.6961725 0.5753528 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 341.5254092269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 -0.000354 -0.000248 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780785849863E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.001475051 0.000268042 -0.000974277 2 6 -0.000373473 -0.000599552 0.000139477 3 6 -0.000155117 0.000255832 -0.000052903 4 6 0.000046323 0.000554410 -0.000135863 5 1 0.000034272 -0.000000875 0.000019086 6 6 -0.000053505 0.000000272 0.000046079 7 6 -0.000146466 -0.000031470 0.000017187 8 6 0.000187237 -0.000058197 0.000016109 9 6 0.000000264 0.000146517 -0.000003157 10 1 0.000014356 0.000022234 -0.000003841 11 1 -0.000038084 0.000038797 -0.000001323 12 1 0.000031627 -0.000050218 0.000004321 13 16 -0.001307310 0.001826946 0.000634652 14 8 0.000287487 -0.001888574 -0.000638199 15 8 0.000275727 -0.000096762 0.000487459 16 1 -0.000245069 0.000198390 0.000767079 17 1 -0.000286735 -0.000127039 -0.000365687 18 1 0.000114237 -0.000235920 0.000066197 19 1 0.000139178 -0.000222834 -0.000022396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888574 RMS 0.000515104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885741 RMS 0.000247597 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 11 12 13 14 15 16 17 18 19 20 DE= -1.59D-05 DEPred=-8.17D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 3.6045D+00 2.3141D-01 Trust test= 1.95D+00 RLast= 7.71D-02 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00489 0.01597 0.01855 0.01931 Eigenvalues --- 0.02019 0.02063 0.02129 0.02154 0.02200 Eigenvalues --- 0.02296 0.04616 0.06398 0.06956 0.08057 Eigenvalues --- 0.09646 0.11877 0.11987 0.12218 0.13217 Eigenvalues --- 0.14677 0.16000 0.16001 0.16039 0.16254 Eigenvalues --- 0.18520 0.21937 0.22029 0.22684 0.23880 Eigenvalues --- 0.24746 0.25069 0.33650 0.33679 0.33688 Eigenvalues --- 0.33711 0.34202 0.37316 0.37633 0.39484 Eigenvalues --- 0.39946 0.40241 0.40841 0.42185 0.44909 Eigenvalues --- 0.46929 0.48475 0.54522 0.55708 0.60374 Eigenvalues --- 1.14029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.22630922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86702 0.43534 -1.61202 0.14348 0.16618 Iteration 1 RMS(Cart)= 0.01904032 RMS(Int)= 0.00024348 Iteration 2 RMS(Cart)= 0.00027858 RMS(Int)= 0.00005402 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81616 -0.00045 0.00102 -0.00013 0.00084 2.81700 R2 3.45503 0.00067 -0.00213 0.00027 -0.00189 3.45314 R3 2.10842 -0.00082 0.00373 0.00012 0.00385 2.11227 R4 2.09565 -0.00028 -0.00145 -0.00024 -0.00168 2.09397 R5 2.65428 0.00012 -0.00077 -0.00005 -0.00086 2.65343 R6 2.66390 0.00005 0.00023 0.00008 0.00030 2.66420 R7 2.84048 -0.00018 -0.00024 -0.00001 -0.00021 2.84027 R8 2.65468 -0.00001 0.00067 -0.00006 0.00060 2.65528 R9 2.70105 0.00022 -0.00056 0.00011 -0.00041 2.70064 R10 2.09789 -0.00021 0.00070 -0.00003 0.00067 2.09856 R11 2.09744 -0.00001 -0.00049 -0.00019 -0.00067 2.09677 R12 2.05735 0.00002 -0.00022 0.00001 -0.00021 2.05715 R13 2.63270 0.00009 -0.00057 -0.00007 -0.00063 2.63207 R14 2.63349 0.00012 -0.00067 -0.00009 -0.00074 2.63275 R15 2.05938 0.00001 -0.00009 -0.00002 -0.00011 2.05927 R16 2.64638 -0.00003 0.00076 0.00006 0.00085 2.64723 R17 2.05646 0.00002 0.00001 0.00000 0.00000 2.05647 R18 2.05787 0.00003 -0.00005 0.00001 -0.00005 2.05782 R19 3.18487 -0.00189 0.00350 0.00026 0.00379 3.18866 R20 2.77347 -0.00054 0.00127 -0.00007 0.00120 2.77466 A1 2.03940 -0.00024 -0.00011 -0.00051 -0.00092 2.03847 A2 1.89864 0.00023 -0.00624 -0.00036 -0.00655 1.89209 A3 1.92437 0.00027 0.00110 0.00093 0.00211 1.92648 A4 1.88215 0.00006 -0.00111 0.00014 -0.00091 1.88124 A5 1.86381 -0.00019 0.00429 0.00004 0.00440 1.86821 A6 1.84556 -0.00014 0.00251 -0.00022 0.00227 1.84783 A7 2.15520 -0.00001 -0.00168 -0.00065 -0.00253 2.15267 A8 2.05041 0.00009 0.00083 0.00059 0.00156 2.05198 A9 2.07739 -0.00008 0.00079 0.00003 0.00086 2.07825 A10 2.12196 -0.00013 -0.00087 -0.00078 -0.00177 2.12019 A11 2.09184 0.00005 -0.00011 0.00007 -0.00003 2.09180 A12 2.06936 0.00008 0.00097 0.00069 0.00176 2.07112 A13 1.93160 0.00008 -0.00228 -0.00111 -0.00343 1.92817 A14 1.96882 -0.00004 0.00034 -0.00002 0.00035 1.96917 A15 1.95398 -0.00008 0.00240 0.00061 0.00300 1.95699 A16 1.79231 -0.00008 0.00047 -0.00004 0.00046 1.79277 A17 1.91169 -0.00006 0.00142 0.00034 0.00176 1.91346 A18 1.89831 0.00018 -0.00252 0.00019 -0.00234 1.89597 A19 2.08879 0.00001 0.00006 0.00000 0.00008 2.08887 A20 2.10743 0.00005 -0.00077 -0.00012 -0.00093 2.10649 A21 2.08695 -0.00005 0.00071 0.00012 0.00085 2.08779 A22 2.10570 0.00000 -0.00043 -0.00010 -0.00055 2.10515 A23 2.08876 0.00003 -0.00024 -0.00008 -0.00030 2.08846 A24 2.08872 -0.00002 0.00067 0.00017 0.00085 2.08957 A25 2.08922 -0.00001 0.00025 0.00006 0.00032 2.08953 A26 2.09833 -0.00005 0.00061 0.00006 0.00066 2.09899 A27 2.09563 0.00006 -0.00086 -0.00011 -0.00098 2.09466 A28 2.09471 0.00001 0.00024 0.00004 0.00029 2.09500 A29 2.09532 -0.00006 0.00055 0.00007 0.00062 2.09594 A30 2.09316 0.00005 -0.00080 -0.00011 -0.00091 2.09225 A31 1.77038 0.00022 0.00046 0.00066 0.00090 1.77128 A32 1.82729 -0.00021 -0.00133 -0.00097 -0.00229 1.82500 A33 1.89490 0.00001 -0.00084 -0.00005 -0.00083 1.89407 A34 2.04304 0.00012 0.00058 0.00036 0.00087 2.04391 D1 -0.25049 -0.00017 -0.02534 -0.01320 -0.03855 -0.28904 D2 2.91195 -0.00017 -0.02151 -0.01155 -0.03308 2.87886 D3 1.88463 -0.00008 -0.03202 -0.01367 -0.04571 1.83892 D4 -1.23612 -0.00008 -0.02820 -0.01202 -0.04025 -1.27637 D5 -2.38215 0.00004 -0.03196 -0.01363 -0.04556 -2.42771 D6 0.78029 0.00003 -0.02813 -0.01198 -0.04010 0.74019 D7 -0.14941 0.00016 0.02278 0.01264 0.03542 -0.11400 D8 1.82087 0.00018 0.02160 0.01252 0.03409 1.85497 D9 -2.29308 -0.00001 0.03206 0.01337 0.04546 -2.24761 D10 -0.32279 0.00001 0.03088 0.01325 0.04414 -0.27865 D11 2.01346 0.00020 0.02764 0.01354 0.04116 2.05462 D12 -2.29943 0.00023 0.02646 0.01341 0.03983 -2.25960 D13 0.04119 -0.00003 0.01043 0.00428 0.01468 0.05587 D14 -3.10848 -0.00002 0.00641 0.00294 0.00933 -3.09915 D15 -3.12155 -0.00002 0.00655 0.00262 0.00914 -3.11241 D16 0.01197 -0.00001 0.00253 0.00128 0.00380 0.01576 D17 -0.02470 0.00000 -0.00524 -0.00221 -0.00746 -0.03216 D18 3.10900 0.00002 -0.00535 -0.00255 -0.00790 3.10110 D19 3.13677 -0.00001 -0.00156 -0.00063 -0.00219 3.13458 D20 -0.01272 0.00001 -0.00168 -0.00096 -0.00263 -0.01535 D21 0.64744 0.00000 0.00497 0.00375 0.00869 0.65613 D22 2.64442 -0.00006 0.00432 0.00299 0.00730 2.65172 D23 -1.49069 0.00008 0.00308 0.00368 0.00677 -1.48392 D24 -2.48618 -0.00001 0.00894 0.00508 0.01398 -2.47220 D25 -0.48920 -0.00007 0.00829 0.00431 0.01259 -0.47661 D26 1.65888 0.00007 0.00705 0.00501 0.01206 1.67094 D27 -0.00166 0.00001 -0.00149 -0.00058 -0.00206 -0.00372 D28 3.14069 0.00000 -0.00077 -0.00072 -0.00149 3.13920 D29 3.13210 0.00001 -0.00539 -0.00189 -0.00728 3.12483 D30 -0.00874 0.00001 -0.00467 -0.00203 -0.00670 -0.01543 D31 -1.13538 -0.00007 -0.00333 -0.00181 -0.00510 -1.14048 D32 3.04226 -0.00002 -0.00289 -0.00123 -0.00411 3.03815 D33 1.02722 -0.00016 -0.00085 -0.00157 -0.00241 1.02481 D34 0.00301 0.00000 -0.00025 -0.00006 -0.00031 0.00270 D35 -3.13666 -0.00001 -0.00033 0.00018 -0.00015 -3.13681 D36 3.13672 0.00002 -0.00036 -0.00040 -0.00076 3.13596 D37 -0.00295 0.00001 -0.00045 -0.00015 -0.00060 -0.00355 D38 -0.00816 0.00000 -0.00044 -0.00046 -0.00090 -0.00906 D39 3.13684 0.00000 -0.00009 -0.00031 -0.00040 3.13643 D40 3.13267 0.00001 -0.00117 -0.00031 -0.00148 3.13120 D41 -0.00551 0.00001 -0.00082 -0.00017 -0.00098 -0.00649 D42 0.00748 0.00000 0.00131 0.00077 0.00208 0.00956 D43 -3.13604 0.00000 0.00140 0.00053 0.00193 -3.13411 D44 -3.13752 0.00000 0.00096 0.00063 0.00159 -3.13592 D45 0.00215 0.00001 0.00105 0.00039 0.00144 0.00359 D46 0.84642 -0.00014 -0.00971 -0.00597 -0.01574 0.83068 D47 -1.07235 -0.00001 -0.00815 -0.00516 -0.01331 -1.08567 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.081560 0.001800 NO RMS Displacement 0.019058 0.001200 NO Predicted change in Energy=-1.672900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.938395 -0.335936 -0.193704 2 6 0 -5.323412 1.014542 -0.051688 3 6 0 -6.065592 2.206344 -0.070802 4 6 0 -7.565420 2.195436 -0.167867 5 1 0 -3.336541 0.164648 0.099044 6 6 0 -3.921074 1.082717 0.076511 7 6 0 -5.404868 3.443232 0.018114 8 6 0 -4.017323 3.500038 0.129818 9 6 0 -3.274196 2.313057 0.164761 10 1 0 -5.983762 4.366308 0.000732 11 1 0 -3.511130 4.461273 0.193474 12 1 0 -2.190122 2.354344 0.259063 13 16 0 -7.743582 -0.450479 0.065694 14 8 0 -8.107551 1.111632 0.589653 15 8 0 -8.299362 -0.632056 -1.281157 16 1 0 -5.715918 -0.718962 -1.219956 17 1 0 -5.463669 -1.051680 0.506431 18 1 0 -8.034253 3.083589 0.306065 19 1 0 -7.915748 2.127920 -1.218503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490693 0.000000 3 C 2.548425 1.404133 0.000000 4 C 3.009272 2.536653 1.503006 0.000000 5 H 2.665695 2.166263 3.412490 4.698804 0.000000 6 C 2.480963 1.409835 2.425530 3.818262 1.088594 7 C 3.822516 2.431057 1.405116 2.501913 3.877324 8 C 4.302311 2.813628 2.430904 3.792043 3.404298 9 C 3.774072 2.435626 2.803349 4.305703 2.150318 10 H 4.706481 3.416599 2.162697 2.691237 4.967031 11 H 5.390244 3.901849 3.417575 4.658524 4.301208 12 H 4.635964 3.421862 3.892298 5.394567 2.476824 13 S 1.827322 2.831482 3.145313 2.662172 4.449888 14 O 2.722928 2.858702 2.409189 1.429116 4.888764 15 O 2.616181 3.616512 3.809357 3.126147 5.212416 16 H 1.117765 2.126957 3.162316 3.608498 2.860413 17 H 1.108081 2.144864 3.363069 3.926295 2.483967 18 H 4.041724 3.428936 2.187970 1.110510 5.534579 19 H 3.321253 3.053076 2.178634 1.109560 5.153591 6 7 8 9 10 6 C 0.000000 7 C 2.788743 0.000000 8 C 2.419824 1.393193 0.000000 9 C 1.392830 2.416313 1.400852 0.000000 10 H 3.878453 1.089720 2.152665 3.403600 0.000000 11 H 3.405345 2.157175 1.088235 2.161434 2.481950 12 H 2.155587 3.402694 2.160552 1.088951 4.301911 13 S 4.118540 4.542338 5.430995 5.255698 5.128609 14 O 4.217907 3.614901 4.758770 4.998528 3.930677 15 O 4.894192 5.164704 6.115628 6.001388 5.655872 16 H 2.854530 4.353553 4.744162 4.131899 5.236582 17 H 2.668349 4.521741 4.790814 4.028894 5.466336 18 H 4.579784 2.669442 4.042303 4.824088 2.437850 19 H 4.327462 3.092536 4.347228 4.846824 3.198357 11 12 13 14 15 11 H 0.000000 12 H 2.487672 0.000000 13 S 6.485005 6.224576 0.000000 14 O 5.701240 6.055543 1.687365 0.000000 15 O 7.144487 6.972351 1.468288 2.564599 0.000000 16 H 5.804628 4.905502 2.415864 3.513640 2.585629 17 H 5.856877 4.730572 2.398685 3.417156 3.378270 18 H 4.729623 5.889641 3.554139 1.993591 4.049144 19 H 5.180624 5.917539 2.885645 2.083040 2.787212 16 17 18 19 16 H 0.000000 17 H 1.776160 0.000000 18 H 4.707739 4.873243 0.000000 19 H 3.597776 4.370120 1.803234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710959 -1.372674 -0.006125 2 6 0 -0.603292 -0.669189 -0.002020 3 6 0 -0.731834 0.725302 0.100261 4 6 0 0.472560 1.623420 0.143228 5 1 0 -1.679297 -2.542654 -0.160252 6 6 0 -1.767496 -1.461061 -0.074140 7 6 0 -2.009416 1.308242 0.148396 8 6 0 -3.153651 0.515504 0.091130 9 6 0 -3.030091 -0.874927 -0.026429 10 1 0 -2.105539 2.390640 0.230039 11 1 0 -4.140280 0.972675 0.133701 12 1 0 -3.922790 -1.496374 -0.078449 13 16 0 2.190295 -0.352650 -0.338118 14 8 0 1.493012 1.133341 -0.729051 15 8 0 2.853212 -0.228126 0.966070 16 1 0 0.851261 -1.864340 0.987846 17 1 0 0.707607 -2.192254 -0.751861 18 1 0 0.269146 2.636583 -0.263410 19 1 0 0.878958 1.728699 1.170302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3545213 0.6952460 0.5745261 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 341.4885160181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000510 -0.000669 -0.000495 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781023470255E-01 A.U. after 14 cycles NFock= 13 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 0.002125623 0.000957212 -0.002274501 2 6 -0.000407507 -0.001136498 0.000229222 3 6 -0.000153550 0.000709296 0.000016922 4 6 -0.000024258 0.000751327 -0.000125942 5 1 0.000071380 -0.000012500 0.000017243 6 6 -0.000237482 -0.000032446 0.000002300 7 6 -0.000386277 -0.000200816 0.000044864 8 6 0.000465894 -0.000166429 0.000029007 9 6 0.000009132 0.000407417 0.000011816 10 1 0.000026835 0.000048743 0.000000471 11 1 -0.000078423 0.000072590 0.000002350 12 1 0.000055674 -0.000097221 -0.000001273 13 16 -0.001971791 0.002469009 0.000706832 14 8 0.000245439 -0.002691827 -0.000840268 15 8 0.000495560 -0.000021540 0.000956752 16 1 -0.000297293 0.000015350 0.001524750 17 1 -0.000385999 -0.000356649 -0.000292644 18 1 0.000216373 -0.000349574 0.000075708 19 1 0.000230671 -0.000365444 -0.000083608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691827 RMS 0.000802633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002692126 RMS 0.000385169 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 12 13 14 15 16 17 18 19 20 21 DE= -2.38D-05 DEPred=-1.67D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.6045D+00 4.4151D-01 Trust test= 1.42D+00 RLast= 1.47D-01 DXMaxT set to 2.14D+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 --- 0.00066 0.00489 0.01612 0.01859 0.01933 Eigenvalues --- 0.02020 0.02064 0.02129 0.02155 0.02201 Eigenvalues --- 0.02297 0.04818 0.06334 0.07018 0.07953 Eigenvalues --- 0.09603 0.11903 0.12192 0.12301 0.13347 Eigenvalues --- 0.14716 0.15999 0.16001 0.16044 0.16311 Eigenvalues --- 0.18621 0.21907 0.22025 0.22693 0.24021 Eigenvalues --- 0.24745 0.24807 0.33629 0.33651 0.33688 Eigenvalues --- 0.33705 0.33969 0.37301 0.37597 0.39409 Eigenvalues --- 0.39908 0.40229 0.40687 0.41963 0.44781 Eigenvalues --- 0.46282 0.48475 0.54063 0.55515 0.60398 Eigenvalues --- 1.17501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.55470367D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89277 -0.79705 0.80603 -1.68040 0.77865 Iteration 1 RMS(Cart)= 0.02847078 RMS(Int)= 0.00053515 Iteration 2 RMS(Cart)= 0.00061727 RMS(Int)= 0.00012977 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81700 -0.00070 0.00049 -0.00011 0.00026 2.81726 R2 3.45314 0.00107 -0.00172 0.00039 -0.00143 3.45171 R3 2.11227 -0.00146 0.00297 0.00066 0.00364 2.11591 R4 2.09397 -0.00012 -0.00246 -0.00032 -0.00278 2.09119 R5 2.65343 0.00035 -0.00077 0.00000 -0.00086 2.65256 R6 2.66420 -0.00001 0.00037 0.00005 0.00038 2.66458 R7 2.84027 -0.00017 -0.00053 -0.00009 -0.00052 2.83974 R8 2.65528 -0.00014 0.00081 -0.00021 0.00058 2.65586 R9 2.70064 0.00032 0.00012 0.00027 0.00048 2.70112 R10 2.09856 -0.00034 0.00043 -0.00009 0.00034 2.09890 R11 2.09677 0.00003 -0.00060 -0.00045 -0.00105 2.09571 R12 2.05715 0.00005 -0.00022 -0.00002 -0.00025 2.05690 R13 2.63207 0.00025 -0.00066 -0.00002 -0.00066 2.63141 R14 2.63275 0.00030 -0.00072 -0.00008 -0.00076 2.63199 R15 2.05927 0.00003 -0.00010 -0.00005 -0.00015 2.05912 R16 2.64723 -0.00014 0.00092 -0.00001 0.00097 2.64819 R17 2.05647 0.00003 0.00003 -0.00002 0.00001 2.05647 R18 2.05782 0.00005 -0.00001 -0.00001 -0.00001 2.05781 R19 3.18866 -0.00269 0.00189 -0.00055 0.00142 3.19007 R20 2.77466 -0.00106 0.00099 0.00021 0.00120 2.77587 A1 2.03847 -0.00036 -0.00125 -0.00089 -0.00285 2.03563 A2 1.89209 0.00052 -0.00628 -0.00086 -0.00700 1.88509 A3 1.92648 0.00040 0.00293 0.00120 0.00435 1.93084 A4 1.88124 0.00007 -0.00119 0.00019 -0.00086 1.88038 A5 1.86821 -0.00035 0.00395 0.00076 0.00491 1.87312 A6 1.84783 -0.00030 0.00224 -0.00038 0.00182 1.84964 A7 2.15267 -0.00002 -0.00209 -0.00136 -0.00393 2.14873 A8 2.05198 0.00018 0.00133 0.00119 0.00287 2.05485 A9 2.07825 -0.00016 0.00065 0.00012 0.00087 2.07912 A10 2.12019 -0.00023 -0.00166 -0.00126 -0.00321 2.11698 A11 2.09180 0.00008 0.00008 0.00011 0.00019 2.09200 A12 2.07112 0.00016 0.00154 0.00113 0.00290 2.07402 A13 1.92817 0.00018 -0.00331 -0.00208 -0.00550 1.92267 A14 1.96917 -0.00008 0.00044 0.00028 0.00077 1.96994 A15 1.95699 -0.00018 0.00268 0.00121 0.00388 1.96087 A16 1.79277 -0.00013 -0.00015 0.00000 -0.00009 1.79268 A17 1.91346 -0.00007 0.00131 0.00038 0.00170 1.91516 A18 1.89597 0.00030 -0.00117 0.00013 -0.00106 1.89491 A19 2.08887 0.00001 0.00004 0.00015 0.00024 2.08910 A20 2.10649 0.00010 -0.00078 -0.00030 -0.00117 2.10533 A21 2.08779 -0.00010 0.00074 0.00014 0.00093 2.08872 A22 2.10515 0.00001 -0.00057 -0.00020 -0.00083 2.10432 A23 2.08846 0.00004 -0.00024 -0.00002 -0.00023 2.08823 A24 2.08957 -0.00006 0.00081 0.00022 0.00106 2.09063 A25 2.08953 -0.00003 0.00025 0.00013 0.00040 2.08993 A26 2.09899 -0.00009 0.00056 0.00006 0.00061 2.09960 A27 2.09466 0.00012 -0.00081 -0.00019 -0.00101 2.09365 A28 2.09500 0.00000 0.00032 0.00011 0.00043 2.09543 A29 2.09594 -0.00010 0.00046 0.00008 0.00054 2.09647 A30 2.09225 0.00010 -0.00078 -0.00019 -0.00097 2.09128 A31 1.77128 0.00038 0.00102 0.00073 0.00118 1.77245 A32 1.82500 -0.00033 -0.00255 -0.00135 -0.00386 1.82114 A33 1.89407 -0.00002 -0.00056 0.00001 -0.00041 1.89366 A34 2.04391 0.00012 0.00173 0.00102 0.00259 2.04650 D1 -0.28904 -0.00026 -0.03778 -0.02017 -0.05794 -0.34697 D2 2.87886 -0.00027 -0.03234 -0.01813 -0.05049 2.82837 D3 1.83892 0.00000 -0.04535 -0.02123 -0.06661 1.77231 D4 -1.27637 -0.00002 -0.03991 -0.01919 -0.05916 -1.33553 D5 -2.42771 0.00015 -0.04461 -0.02153 -0.06607 -2.49378 D6 0.74019 0.00014 -0.03917 -0.01949 -0.05862 0.68156 D7 -0.11400 0.00029 0.03437 0.01997 0.05432 -0.05967 D8 1.85497 0.00030 0.03330 0.01980 0.05304 1.90801 D9 -2.24761 -0.00020 0.04453 0.02157 0.06617 -2.18144 D10 -0.27865 -0.00019 0.04346 0.02141 0.06489 -0.21376 D11 2.05462 0.00028 0.04060 0.02156 0.06211 2.11673 D12 -2.25960 0.00030 0.03953 0.02139 0.06082 -2.19878 D13 0.05587 -0.00005 0.01536 0.00564 0.02093 0.07680 D14 -3.09915 -0.00003 0.00968 0.00367 0.01329 -3.08585 D15 -3.11241 -0.00003 0.00986 0.00359 0.01341 -3.09899 D16 0.01576 -0.00001 0.00417 0.00161 0.00578 0.02154 D17 -0.03216 0.00001 -0.00803 -0.00262 -0.01065 -0.04281 D18 3.10110 0.00002 -0.00798 -0.00338 -0.01136 3.08974 D19 3.13458 -0.00001 -0.00280 -0.00064 -0.00344 3.13114 D20 -0.01535 0.00001 -0.00275 -0.00140 -0.00415 -0.01949 D21 0.65613 0.00006 0.00654 0.00635 0.01282 0.66894 D22 2.65172 -0.00004 0.00452 0.00521 0.00970 2.66142 D23 -1.48392 0.00015 0.00535 0.00651 0.01188 -1.47204 D24 -2.47220 0.00004 0.01216 0.00832 0.02040 -2.45180 D25 -0.47661 -0.00006 0.01014 0.00717 0.01728 -0.45933 D26 1.67094 0.00014 0.01097 0.00848 0.01946 1.69040 D27 -0.00372 0.00001 -0.00254 -0.00049 -0.00301 -0.00673 D28 3.13920 0.00000 -0.00147 -0.00102 -0.00248 3.13673 D29 3.12483 0.00002 -0.00807 -0.00243 -0.01051 3.11432 D30 -0.01543 0.00001 -0.00700 -0.00296 -0.00997 -0.02541 D31 -1.14048 -0.00008 -0.00384 -0.00298 -0.00673 -1.14721 D32 3.03815 0.00001 -0.00267 -0.00230 -0.00494 3.03321 D33 1.02481 -0.00024 -0.00180 -0.00261 -0.00440 1.02041 D34 0.00270 0.00000 -0.00037 0.00006 -0.00031 0.00239 D35 -3.13681 0.00000 -0.00053 0.00051 -0.00003 -3.13684 D36 3.13596 0.00002 -0.00032 -0.00070 -0.00102 3.13494 D37 -0.00355 0.00001 -0.00049 -0.00025 -0.00074 -0.00429 D38 -0.00906 0.00000 -0.00060 -0.00087 -0.00147 -0.01054 D39 3.13643 0.00000 -0.00008 -0.00068 -0.00076 3.13568 D40 3.13120 0.00001 -0.00167 -0.00034 -0.00201 3.12919 D41 -0.00649 0.00001 -0.00115 -0.00015 -0.00130 -0.00779 D42 0.00956 -0.00001 0.00206 0.00108 0.00313 0.01269 D43 -3.13411 0.00000 0.00222 0.00063 0.00285 -3.13125 D44 -3.13592 0.00000 0.00153 0.00089 0.00242 -3.13350 D45 0.00359 0.00000 0.00170 0.00045 0.00214 0.00573 D46 0.83068 -0.00028 -0.01550 -0.00954 -0.02520 0.80548 D47 -1.08567 -0.00008 -0.01293 -0.00836 -0.02130 -1.10696 Item Value Threshold Converged? Maximum Force 0.002692 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.126091 0.001800 NO RMS Displacement 0.028516 0.001200 NO Predicted change in Energy=-1.931783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.939730 -0.330196 -0.213937 2 6 0 -5.321491 1.016883 -0.053544 3 6 0 -6.062379 2.208795 -0.080653 4 6 0 -7.561823 2.193760 -0.178795 5 1 0 -3.337856 0.163990 0.123667 6 6 0 -3.920503 1.082822 0.091658 7 6 0 -5.401483 3.445792 0.010264 8 6 0 -4.015418 3.500833 0.135377 9 6 0 -3.273970 2.312667 0.183739 10 1 0 -5.979689 4.369002 -0.015720 11 1 0 -3.507701 4.461209 0.199899 12 1 0 -2.191138 2.354061 0.291263 13 16 0 -7.734307 -0.450660 0.104395 14 8 0 -8.095856 1.121645 0.601255 15 8 0 -8.325537 -0.667651 -1.222670 16 1 0 -5.755791 -0.672678 -1.263973 17 1 0 -5.438811 -1.069396 0.439706 18 1 0 -8.033428 3.088497 0.280188 19 1 0 -7.915006 2.106591 -1.226437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490828 0.000000 3 C 2.545444 1.403676 0.000000 4 C 3.000462 2.533736 1.502728 0.000000 5 H 2.669821 2.166480 3.412623 4.696099 0.000000 6 C 2.483402 1.410035 2.425931 3.816614 1.088464 7 C 3.820742 2.431064 1.405422 2.504077 3.878355 8 C 4.301370 2.812743 2.430243 3.792642 3.404959 9 C 3.774805 2.434688 2.802841 4.304795 2.150466 10 H 4.703547 3.416337 2.162764 2.694703 4.967981 11 H 5.389211 3.900955 3.417376 4.660542 4.301250 12 H 4.638147 3.421409 3.891777 5.393599 2.477793 13 S 1.826568 2.828481 3.146790 2.665127 4.439250 14 O 2.724199 2.852514 2.404563 1.429370 4.876859 15 O 2.612181 3.637142 3.834061 3.140160 5.232705 16 H 1.119689 2.123293 3.130037 3.557503 2.910664 17 H 1.106610 2.147002 3.377299 3.941816 2.456651 18 H 4.039207 3.428931 2.188405 1.110690 5.534043 19 H 3.296180 3.047862 2.180709 1.109004 5.152356 6 7 8 9 10 6 C 0.000000 7 C 2.789903 0.000000 8 C 2.420268 1.392788 0.000000 9 C 1.392482 2.416688 1.401364 0.000000 10 H 3.879530 1.089639 2.152884 3.404293 0.000000 11 H 3.405235 2.157184 1.088239 2.161279 2.483086 12 H 2.155596 3.402521 2.160412 1.088944 4.302016 13 S 4.110575 4.542386 5.426361 5.247559 5.130522 14 O 4.206515 3.607018 4.746320 4.984320 3.924812 15 O 4.918936 5.195251 6.147981 6.031469 5.685737 16 H 2.878853 4.325623 4.733421 4.143379 5.198731 17 H 2.656772 4.535718 4.796421 4.023731 5.484171 18 H 4.579785 2.669767 4.041707 4.823242 2.438257 19 H 4.329149 3.104946 4.359499 4.854924 3.214000 11 12 13 14 15 11 H 0.000000 12 H 2.486314 0.000000 13 S 6.480724 6.215150 0.000000 14 O 5.689019 6.039920 1.688115 0.000000 15 O 7.179168 7.003826 1.468925 2.565353 0.000000 16 H 5.792550 4.928149 2.415832 3.489208 2.570082 17 H 5.862959 4.721172 2.400952 3.447702 3.355306 18 H 4.730010 5.888282 3.556123 1.993862 4.056175 19 H 5.196441 5.926830 2.888477 2.084055 2.804455 16 17 18 19 16 H 0.000000 17 H 1.777747 0.000000 18 H 4.660311 4.903627 0.000000 19 H 3.519652 4.358264 1.802244 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713745 -1.365626 0.036461 2 6 0 -0.603798 -0.668439 0.012431 3 6 0 -0.735863 0.725254 0.114833 4 6 0 0.468922 1.622307 0.159302 5 1 0 -1.673291 -2.543914 -0.167602 6 6 0 -1.765105 -1.463038 -0.077996 7 6 0 -2.015099 1.306096 0.152129 8 6 0 -3.156399 0.511032 0.080265 9 6 0 -3.028726 -0.879053 -0.042964 10 1 0 -2.113557 2.388011 0.236261 11 1 0 -4.144820 0.964987 0.115071 12 1 0 -3.920144 -1.500997 -0.108984 13 16 0 2.183186 -0.352986 -0.352966 14 8 0 1.478978 1.134961 -0.726914 15 8 0 2.887870 -0.225911 0.929614 16 1 0 0.858318 -1.797343 1.059409 17 1 0 0.712438 -2.225776 -0.659762 18 1 0 0.264868 2.639153 -0.238212 19 1 0 0.884358 1.720046 1.182899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3654338 0.6940187 0.5734707 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 341.4591846401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000693 -0.000978 -0.000782 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781444371663E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 0.002546226 0.001885154 -0.003689037 2 6 -0.000167714 -0.001691050 0.000350969 3 6 -0.000113497 0.001280054 0.000118546 4 6 -0.000135621 0.000739036 -0.000026281 5 1 0.000099764 -0.000030365 0.000011435 6 6 -0.000495660 -0.000073553 -0.000079596 7 6 -0.000650721 -0.000417787 0.000074040 8 6 0.000769921 -0.000290425 0.000053283 9 6 0.000020410 0.000703007 0.000030221 10 1 0.000035670 0.000077022 0.000015918 11 1 -0.000113816 0.000104676 0.000009380 12 1 0.000075992 -0.000138438 -0.000007038 13 16 -0.002637568 0.002755450 0.000731480 14 8 0.000072320 -0.003110606 -0.000936475 15 8 0.000703889 0.000046530 0.001376508 16 1 -0.000240662 -0.000314223 0.002173588 17 1 -0.000359218 -0.000692298 -0.000087857 18 1 0.000297003 -0.000372699 0.000036186 19 1 0.000293284 -0.000459483 -0.000155271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689037 RMS 0.001068474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003132466 RMS 0.000502448 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -4.21D-05 DEPred=-1.93D-05 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 3.6045D+00 6.5623D-01 Trust test= 2.18D+00 RLast= 2.19D-01 DXMaxT set to 2.14D+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 --- 0.00029 0.00491 0.01692 0.01873 0.01935 Eigenvalues --- 0.02024 0.02067 0.02130 0.02155 0.02202 Eigenvalues --- 0.02297 0.05104 0.06317 0.07075 0.07862 Eigenvalues --- 0.09583 0.11880 0.12172 0.12576 0.13456 Eigenvalues --- 0.14865 0.15997 0.16000 0.16045 0.16423 Eigenvalues --- 0.18637 0.21887 0.22022 0.22712 0.24142 Eigenvalues --- 0.24622 0.24750 0.33229 0.33651 0.33688 Eigenvalues --- 0.33700 0.33805 0.37288 0.37581 0.39327 Eigenvalues --- 0.39897 0.40182 0.40505 0.41743 0.44743 Eigenvalues --- 0.45786 0.48479 0.53716 0.56410 0.61137 Eigenvalues --- 1.24052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.63559062D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.89776 -1.93225 0.03450 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07576145 RMS(Int)= 0.00373482 Iteration 2 RMS(Cart)= 0.00438448 RMS(Int)= 0.00083526 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00083522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81726 -0.00084 0.00046 -0.00052 -0.00084 2.81642 R2 3.45171 0.00160 -0.00264 0.00041 -0.00277 3.44894 R3 2.11591 -0.00198 0.00677 0.00100 0.00777 2.12367 R4 2.09119 0.00025 -0.00522 -0.00096 -0.00617 2.08501 R5 2.65256 0.00067 -0.00161 0.00021 -0.00198 2.65058 R6 2.66458 -0.00014 0.00071 -0.00025 0.00024 2.66482 R7 2.83974 -0.00003 -0.00099 -0.00024 -0.00067 2.83907 R8 2.65586 -0.00032 0.00108 -0.00007 0.00087 2.65673 R9 2.70112 0.00038 0.00093 0.00047 0.00198 2.70310 R10 2.09890 -0.00041 0.00062 0.00003 0.00065 2.09955 R11 2.09571 0.00009 -0.00197 -0.00068 -0.00265 2.09306 R12 2.05690 0.00008 -0.00046 -0.00013 -0.00059 2.05631 R13 2.63141 0.00043 -0.00123 -0.00006 -0.00115 2.63026 R14 2.63199 0.00050 -0.00143 -0.00008 -0.00128 2.63070 R15 2.05912 0.00005 -0.00029 -0.00006 -0.00035 2.05877 R16 2.64819 -0.00027 0.00181 0.00028 0.00245 2.65065 R17 2.05647 0.00004 0.00001 0.00002 0.00004 2.05651 R18 2.05781 0.00007 -0.00002 0.00002 -0.00001 2.05780 R19 3.19007 -0.00313 0.00256 0.00021 0.00323 3.19331 R20 2.77587 -0.00153 0.00224 0.00009 0.00234 2.77820 A1 2.03563 -0.00044 -0.00537 -0.00240 -0.01215 2.02348 A2 1.88509 0.00085 -0.01305 -0.00161 -0.01377 1.87132 A3 1.93084 0.00046 0.00819 0.00301 0.01265 1.94349 A4 1.88038 0.00006 -0.00159 0.00032 -0.00040 1.87999 A5 1.87312 -0.00047 0.00916 0.00152 0.01211 1.88523 A6 1.84964 -0.00048 0.00337 -0.00081 0.00220 1.85184 A7 2.14873 -0.00006 -0.00738 -0.00333 -0.01374 2.13499 A8 2.05485 0.00028 0.00539 0.00284 0.01048 2.06532 A9 2.07912 -0.00023 0.00163 0.00038 0.00263 2.08175 A10 2.11698 -0.00032 -0.00602 -0.00281 -0.01064 2.10635 A11 2.09200 0.00008 0.00037 0.00023 0.00066 2.09265 A12 2.07402 0.00024 0.00544 0.00249 0.00948 2.08350 A13 1.92267 0.00029 -0.01032 -0.00342 -0.01442 1.90825 A14 1.96994 -0.00014 0.00145 0.00031 0.00213 1.97207 A15 1.96087 -0.00028 0.00726 0.00207 0.00923 1.97010 A16 1.79268 -0.00017 -0.00019 -0.00008 0.00015 1.79283 A17 1.91516 -0.00006 0.00317 0.00099 0.00422 1.91938 A18 1.89491 0.00037 -0.00193 -0.00001 -0.00201 1.89290 A19 2.08910 0.00000 0.00044 0.00019 0.00092 2.09002 A20 2.10533 0.00015 -0.00219 -0.00065 -0.00340 2.10192 A21 2.08872 -0.00015 0.00173 0.00046 0.00248 2.09120 A22 2.10432 0.00004 -0.00156 -0.00059 -0.00253 2.10179 A23 2.08823 0.00005 -0.00043 0.00009 -0.00015 2.08808 A24 2.09063 -0.00009 0.00198 0.00051 0.00268 2.09331 A25 2.08993 -0.00003 0.00075 0.00026 0.00113 2.09106 A26 2.09960 -0.00014 0.00114 0.00010 0.00117 2.10076 A27 2.09365 0.00017 -0.00189 -0.00035 -0.00231 2.09134 A28 2.09543 -0.00001 0.00081 0.00032 0.00116 2.09659 A29 2.09647 -0.00014 0.00100 0.00005 0.00103 2.09751 A30 2.09128 0.00015 -0.00181 -0.00037 -0.00220 2.08908 A31 1.77245 0.00050 0.00220 0.00163 0.00002 1.77247 A32 1.82114 -0.00042 -0.00725 -0.00282 -0.00978 1.81136 A33 1.89366 -0.00002 -0.00074 0.00014 0.00032 1.89398 A34 2.04650 0.00012 0.00488 0.00314 0.00680 2.05330 D1 -0.34697 -0.00032 -0.10862 -0.04401 -0.15237 -0.49934 D2 2.82837 -0.00034 -0.09468 -0.04018 -0.13484 2.69352 D3 1.77231 0.00012 -0.12483 -0.04649 -0.17150 1.60081 D4 -1.33553 0.00009 -0.11089 -0.04267 -0.15398 -1.48951 D5 -2.49378 0.00028 -0.12381 -0.04676 -0.17004 -2.66382 D6 0.68156 0.00026 -0.10987 -0.04293 -0.15252 0.52904 D7 -0.05967 0.00045 0.10187 0.04575 0.14741 0.08773 D8 1.90801 0.00047 0.09948 0.04556 0.14457 2.05257 D9 -2.18144 -0.00040 0.12401 0.04924 0.17371 -2.00774 D10 -0.21376 -0.00038 0.12162 0.04905 0.17087 -0.04289 D11 2.11673 0.00035 0.11644 0.04927 0.16540 2.28213 D12 -2.19878 0.00037 0.11405 0.04909 0.16257 -2.03621 D13 0.07680 -0.00007 0.03921 0.01153 0.05021 0.12701 D14 -3.08585 -0.00004 0.02491 0.00682 0.03132 -3.05453 D15 -3.09899 -0.00004 0.02514 0.00769 0.03267 -3.06632 D16 0.02154 -0.00001 0.01083 0.00299 0.01378 0.03532 D17 -0.04281 0.00002 -0.01996 -0.00602 -0.02601 -0.06882 D18 3.08974 0.00003 -0.02129 -0.00578 -0.02709 3.06265 D19 3.13114 0.00000 -0.00645 -0.00227 -0.00870 3.12244 D20 -0.01949 0.00001 -0.00778 -0.00204 -0.00978 -0.02928 D21 0.66894 0.00016 0.02402 0.01296 0.03648 0.70542 D22 2.66142 0.00005 0.01816 0.01090 0.02892 2.69034 D23 -1.47204 0.00022 0.02230 0.01272 0.03510 -1.43694 D24 -2.45180 0.00013 0.03823 0.01765 0.05537 -2.39643 D25 -0.45933 0.00002 0.03237 0.01559 0.04781 -0.41151 D26 1.69040 0.00019 0.03650 0.01741 0.05399 1.74439 D27 -0.00673 0.00000 -0.00565 -0.00166 -0.00723 -0.01396 D28 3.13673 0.00000 -0.00465 -0.00100 -0.00557 3.13116 D29 3.11432 0.00002 -0.01969 -0.00632 -0.02611 3.08821 D30 -0.02541 0.00003 -0.01869 -0.00566 -0.02446 -0.04986 D31 -1.14721 -0.00007 -0.01260 -0.00256 -0.01447 -1.16168 D32 3.03321 0.00005 -0.00923 -0.00124 -0.01022 3.02299 D33 1.02041 -0.00027 -0.00826 -0.00161 -0.00977 1.01064 D34 0.00239 0.00000 -0.00058 -0.00025 -0.00083 0.00156 D35 -3.13684 0.00000 -0.00005 -0.00041 -0.00047 -3.13731 D36 3.13494 0.00001 -0.00191 -0.00002 -0.00193 3.13302 D37 -0.00429 0.00001 -0.00138 -0.00018 -0.00157 -0.00585 D38 -0.01054 0.00001 -0.00276 -0.00065 -0.00343 -0.01397 D39 3.13568 0.00001 -0.00142 -0.00025 -0.00168 3.13399 D40 3.12919 0.00000 -0.00377 -0.00131 -0.00510 3.12409 D41 -0.00779 0.00001 -0.00242 -0.00091 -0.00335 -0.01114 D42 0.01269 -0.00001 0.00587 0.00161 0.00747 0.02016 D43 -3.13125 0.00000 0.00535 0.00177 0.00711 -3.12414 D44 -3.13350 -0.00001 0.00454 0.00121 0.00574 -3.12776 D45 0.00573 -0.00001 0.00402 0.00137 0.00538 0.01112 D46 0.80548 -0.00045 -0.04729 -0.02514 -0.07341 0.73207 D47 -1.10696 -0.00019 -0.03996 -0.02276 -0.06271 -1.16967 Item Value Threshold Converged? Maximum Force 0.003132 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.349822 0.001800 NO RMS Displacement 0.076137 0.001200 NO Predicted change in Energy=-5.331944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.945305 -0.311558 -0.269545 2 6 0 -5.315802 1.023175 -0.061067 3 6 0 -6.052968 2.215574 -0.107319 4 6 0 -7.551498 2.186993 -0.210804 5 1 0 -3.342625 0.161567 0.183211 6 6 0 -3.919660 1.082482 0.128192 7 6 0 -5.391999 3.452423 -0.008161 8 6 0 -4.010101 3.502345 0.152567 9 6 0 -3.273981 2.311073 0.232928 10 1 0 -5.967715 4.376180 -0.054409 11 1 0 -3.498616 4.460388 0.222132 12 1 0 -2.195135 2.352131 0.375036 13 16 0 -7.701807 -0.448876 0.206729 14 8 0 -8.064331 1.147200 0.627006 15 8 0 -8.383602 -0.765374 -1.056741 16 1 0 -5.868683 -0.547978 -1.365520 17 1 0 -5.386548 -1.105560 0.254589 18 1 0 -8.032754 3.097249 0.206599 19 1 0 -7.908787 2.046534 -1.249742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490386 0.000000 3 C 2.534622 1.402629 0.000000 4 C 2.970868 2.524921 1.502371 0.000000 5 H 2.683800 2.166902 3.413108 4.687451 0.000000 6 C 2.490940 1.410160 2.427008 3.811182 1.088154 7 C 3.813400 2.431018 1.405883 2.511138 3.881531 8 C 4.297563 2.810120 2.428296 3.795218 3.406942 9 C 3.777121 2.431902 2.801366 4.302260 2.151176 10 H 4.692726 3.415798 2.162934 2.706542 4.970968 11 H 5.385119 3.898307 3.416495 4.667077 4.301826 12 H 4.644836 3.419776 3.890268 5.390835 2.480342 13 S 1.825100 2.816322 3.149063 2.672963 4.401779 14 O 2.724343 2.836061 2.392957 1.430417 4.843855 15 O 2.602099 3.688045 3.901194 3.181899 5.273344 16 H 1.123800 2.115608 3.042080 3.412521 3.046799 17 H 1.103342 2.153173 3.406615 3.967934 2.405894 18 H 4.025434 3.428594 2.189852 1.111036 5.533180 19 H 3.221280 3.030476 2.185811 1.107600 5.143568 6 7 8 9 10 6 C 0.000000 7 C 2.793385 0.000000 8 C 2.421675 1.392109 0.000000 9 C 1.391872 2.418017 1.402661 0.000000 10 H 3.882824 1.089456 2.153760 3.406381 0.000000 11 H 3.405342 2.157296 1.088257 2.161049 2.485964 12 H 2.155673 3.402561 2.160228 1.088940 4.302738 13 S 4.081160 4.538890 5.407751 5.217628 5.133852 14 O 4.175082 3.585924 4.712599 4.945438 3.909788 15 O 4.974477 5.276270 6.229235 6.102131 5.768602 16 H 2.947586 4.251218 4.707868 4.178718 5.096680 17 H 2.637283 4.565553 4.810176 4.017062 5.521115 18 H 4.580719 2.673174 4.043360 4.823348 2.442986 19 H 4.329116 3.138833 4.391538 4.873369 3.259422 11 12 13 14 15 11 H 0.000000 12 H 2.483383 0.000000 13 S 6.462811 6.180405 0.000000 14 O 5.655696 5.996900 1.689827 0.000000 15 O 7.266856 7.075730 1.470160 2.568049 0.000000 16 H 5.763817 4.993507 2.417050 3.415356 2.543114 17 H 5.877509 4.706936 2.407062 3.519111 3.289019 18 H 4.734638 5.887391 3.561535 1.995102 4.079091 19 H 5.238580 5.948035 2.896760 2.086906 2.858238 16 17 18 19 16 H 0.000000 17 H 1.779916 0.000000 18 H 4.521332 4.966721 0.000000 19 H 3.302563 4.308178 1.800083 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722304 -1.338935 0.151279 2 6 0 -0.603582 -0.665469 0.052679 3 6 0 -0.747326 0.726130 0.153477 4 6 0 0.459256 1.619773 0.205225 5 1 0 -1.650236 -2.548162 -0.182795 6 6 0 -1.753885 -1.469293 -0.085957 7 6 0 -2.030941 1.299552 0.158448 8 6 0 -3.162368 0.496149 0.047171 9 6 0 -3.020765 -0.892823 -0.087602 10 1 0 -2.137952 2.380137 0.246771 11 1 0 -4.155766 0.940382 0.058226 12 1 0 -3.906453 -1.517861 -0.190919 13 16 0 2.160116 -0.354174 -0.390877 14 8 0 1.443069 1.140998 -0.716175 15 8 0 2.975695 -0.226077 0.825590 16 1 0 0.879454 -1.607657 1.231102 17 1 0 0.731522 -2.291402 -0.405574 18 1 0 0.255014 2.646629 -0.166600 19 1 0 0.896300 1.694845 1.220181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3926035 0.6916640 0.5716367 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 341.4340038221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001618 -0.002422 -0.002265 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782065570505E-01 A.U. after 17 cycles NFock= 16 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 0.003005311 0.004043238 -0.006505574 2 6 0.000844794 -0.003099330 0.000447471 3 6 -0.000295732 0.002829136 0.000360937 4 6 -0.000287737 0.000821268 0.000361580 5 1 0.000150854 -0.000063467 -0.000014473 6 6 -0.001037546 -0.000132980 -0.000275089 7 6 -0.001236774 -0.000919212 0.000178237 8 6 0.001447982 -0.000708338 0.000129115 9 6 -0.000041248 0.001478220 0.000086751 10 1 0.000069333 0.000117635 0.000042214 11 1 -0.000191976 0.000160873 0.000019053 12 1 0.000110745 -0.000218657 -0.000031739 13 16 -0.004105608 0.003071560 0.000735575 14 8 -0.000373035 -0.003869596 -0.001209496 15 8 0.001134330 0.000312446 0.002235485 16 1 0.000079043 -0.001319343 0.003483556 17 1 -0.000192893 -0.001376628 0.000282352 18 1 0.000488991 -0.000452910 -0.000055099 19 1 0.000431164 -0.000673916 -0.000270856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505574 RMS 0.001689663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885288 RMS 0.000781059 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 22 23 DE= -6.21D-05 DEPred=-5.33D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 3.6045D+00 1.7328D+00 Trust test= 1.17D+00 RLast= 5.78D-01 DXMaxT set to 2.14D+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 --- 0.00039 0.00500 0.01747 0.01902 0.01941 Eigenvalues --- 0.02027 0.02076 0.02130 0.02156 0.02203 Eigenvalues --- 0.02299 0.05241 0.06325 0.07168 0.07805 Eigenvalues --- 0.09522 0.11823 0.12102 0.12680 0.13458 Eigenvalues --- 0.14828 0.15995 0.16000 0.16043 0.16326 Eigenvalues --- 0.18546 0.21919 0.22031 0.22708 0.24168 Eigenvalues --- 0.24526 0.24734 0.32946 0.33651 0.33688 Eigenvalues --- 0.33700 0.33794 0.37287 0.37575 0.39223 Eigenvalues --- 0.39876 0.40116 0.40541 0.41665 0.44643 Eigenvalues --- 0.45586 0.48483 0.53374 0.56568 0.61319 Eigenvalues --- 1.12359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.20774708D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17648 -5.75202 3.56565 0.00000 1.00990 Iteration 1 RMS(Cart)= 0.06405353 RMS(Int)= 0.00346501 Iteration 2 RMS(Cart)= 0.00314882 RMS(Int)= 0.00224004 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00224004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00224004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81642 -0.00094 -0.00376 0.00035 -0.00133 2.81509 R2 3.44894 0.00292 0.00656 0.00145 0.00955 3.45849 R3 2.12367 -0.00311 -0.01405 0.00039 -0.01365 2.11002 R4 2.08501 0.00103 0.00790 -0.00190 0.00600 2.09101 R5 2.65058 0.00170 0.00306 0.00132 0.00588 2.65646 R6 2.66482 -0.00045 -0.00195 0.00017 -0.00117 2.66364 R7 2.83907 0.00017 0.00186 -0.00097 -0.00065 2.83842 R8 2.65673 -0.00079 -0.00259 0.00001 -0.00223 2.65450 R9 2.70310 0.00045 0.00113 -0.00017 -0.00068 2.70242 R10 2.09955 -0.00060 -0.00204 -0.00006 -0.00209 2.09746 R11 2.09306 0.00020 0.00270 -0.00056 0.00213 2.09519 R12 2.05631 0.00013 0.00077 -0.00017 0.00060 2.05691 R13 2.63026 0.00081 0.00270 -0.00034 0.00200 2.63226 R14 2.63070 0.00089 0.00323 -0.00059 0.00203 2.63273 R15 2.05877 0.00006 0.00047 -0.00023 0.00025 2.05902 R16 2.65065 -0.00069 -0.00288 -0.00041 -0.00427 2.64638 R17 2.05651 0.00005 0.00002 -0.00008 -0.00006 2.05645 R18 2.05780 0.00010 0.00015 -0.00006 0.00009 2.05789 R19 3.19331 -0.00389 -0.00989 -0.00271 -0.01381 3.17950 R20 2.77820 -0.00251 -0.00475 -0.00054 -0.00529 2.77291 A1 2.02348 -0.00067 -0.00026 -0.00153 0.01020 2.03368 A2 1.87132 0.00165 0.02661 -0.00116 0.02295 1.89427 A3 1.94349 0.00048 -0.00789 0.00166 -0.01005 1.93344 A4 1.87999 -0.00004 0.00497 -0.00214 0.00030 1.88028 A5 1.88523 -0.00059 -0.01545 0.00289 -0.01624 1.86899 A6 1.85184 -0.00086 -0.00965 0.00021 -0.00847 1.84337 A7 2.13499 -0.00017 0.00576 -0.00091 0.01302 2.14801 A8 2.06532 0.00061 -0.00313 0.00111 -0.00808 2.05724 A9 2.08175 -0.00043 -0.00235 -0.00011 -0.00415 2.07760 A10 2.10635 -0.00047 0.00473 0.00146 0.01085 2.11720 A11 2.09265 0.00006 0.00002 -0.00029 -0.00035 2.09230 A12 2.08350 0.00041 -0.00475 -0.00121 -0.01000 2.07350 A13 1.90825 0.00053 0.01331 0.00232 0.01740 1.92565 A14 1.97207 -0.00023 -0.00146 -0.00073 -0.00313 1.96894 A15 1.97010 -0.00051 -0.01168 0.00075 -0.01072 1.95938 A16 1.79283 -0.00024 -0.00038 -0.00188 -0.00328 1.78954 A17 1.91938 -0.00004 -0.00582 -0.00137 -0.00740 1.91198 A18 1.89290 0.00052 0.00685 0.00063 0.00766 1.90057 A19 2.09002 -0.00003 -0.00011 -0.00012 -0.00099 2.08904 A20 2.10192 0.00025 0.00285 -0.00025 0.00413 2.10605 A21 2.09120 -0.00022 -0.00273 0.00037 -0.00312 2.08808 A22 2.10179 0.00009 0.00166 -0.00009 0.00257 2.10436 A23 2.08808 0.00008 0.00141 -0.00010 0.00082 2.08889 A24 2.09331 -0.00017 -0.00308 0.00019 -0.00338 2.08993 A25 2.09106 0.00001 -0.00103 0.00039 -0.00099 2.09008 A26 2.10076 -0.00025 -0.00254 0.00007 -0.00229 2.09848 A27 2.09134 0.00024 0.00357 -0.00046 0.00328 2.09462 A28 2.09659 0.00002 -0.00104 0.00025 -0.00088 2.09571 A29 2.09751 -0.00024 -0.00233 0.00018 -0.00210 2.09541 A30 2.08908 0.00022 0.00337 -0.00043 0.00298 2.09206 A31 1.77247 0.00067 -0.00675 0.00176 0.00527 1.77774 A32 1.81136 -0.00044 0.00951 0.00051 0.00920 1.82056 A33 1.89398 -0.00007 0.00375 0.00224 0.00356 1.89754 A34 2.05330 0.00028 -0.00480 0.00968 0.00806 2.06136 D1 -0.49934 -0.00031 0.14489 -0.01287 0.13177 -0.36757 D2 2.69352 -0.00041 0.12289 -0.01484 0.10834 2.80186 D3 1.60081 0.00044 0.17356 -0.01748 0.15667 1.75748 D4 -1.48951 0.00034 0.15157 -0.01944 0.13324 -1.35627 D5 -2.66382 0.00063 0.17269 -0.01702 0.15438 -2.50944 D6 0.52904 0.00053 0.15070 -0.01898 0.13096 0.65999 D7 0.08773 0.00082 -0.12927 0.02159 -0.10747 -0.01974 D8 2.05257 0.00084 -0.12451 0.02478 -0.09869 1.95389 D9 -2.00774 -0.00084 -0.16879 0.02568 -0.14439 -2.15213 D10 -0.04289 -0.00082 -0.16404 0.02887 -0.13561 -0.17851 D11 2.28213 0.00047 -0.15268 0.02507 -0.12681 2.15532 D12 -2.03621 0.00049 -0.14792 0.02827 -0.11803 -2.15424 D13 0.12701 -0.00018 -0.05931 0.00235 -0.05564 0.07137 D14 -3.05453 -0.00014 -0.03837 0.00095 -0.03646 -3.09099 D15 -3.06632 -0.00005 -0.03690 0.00436 -0.03206 -3.09838 D16 0.03532 0.00000 -0.01596 0.00297 -0.01287 0.02245 D17 -0.06882 0.00010 0.02952 -0.00020 0.02945 -0.03936 D18 3.06265 0.00010 0.03236 -0.00048 0.03200 3.09465 D19 3.12244 0.00000 0.00864 -0.00207 0.00647 3.12891 D20 -0.02928 0.00000 0.01149 -0.00235 0.00902 -0.02026 D21 0.70542 0.00032 -0.02928 -0.00461 -0.03268 0.67274 D22 2.69034 0.00022 -0.02216 -0.00590 -0.02773 2.66261 D23 -1.43694 0.00034 -0.02304 -0.00504 -0.02831 -1.46526 D24 -2.39643 0.00029 -0.04987 -0.00324 -0.05187 -2.44830 D25 -0.41151 0.00019 -0.04275 -0.00453 -0.04692 -0.45844 D26 1.74439 0.00031 -0.04363 -0.00367 -0.04751 1.69688 D27 -0.01396 0.00000 0.00831 -0.00130 0.00681 -0.00716 D28 3.13116 0.00001 0.00709 -0.00249 0.00441 3.13557 D29 3.08821 0.00002 0.02839 -0.00262 0.02598 3.11419 D30 -0.04986 0.00004 0.02718 -0.00381 0.02359 -0.02627 D31 -1.16168 -0.00001 0.02176 0.01617 0.03622 -1.12546 D32 3.02299 0.00014 0.01715 0.01695 0.03348 3.05647 D33 1.01064 -0.00032 0.01196 0.01777 0.02948 1.04012 D34 0.00156 0.00002 0.00089 0.00005 0.00097 0.00253 D35 -3.13731 0.00002 -0.00033 0.00074 0.00043 -3.13688 D36 3.13302 0.00002 0.00374 -0.00023 0.00353 3.13654 D37 -0.00585 0.00002 0.00252 0.00045 0.00299 -0.00286 D38 -0.01397 0.00000 0.00418 -0.00102 0.00319 -0.01078 D39 3.13399 0.00002 0.00223 -0.00096 0.00129 3.13529 D40 3.12409 -0.00001 0.00540 0.00017 0.00560 3.12968 D41 -0.01114 0.00000 0.00345 0.00023 0.00370 -0.00744 D42 0.02016 -0.00001 -0.00877 0.00165 -0.00708 0.01309 D43 -3.12414 -0.00001 -0.00755 0.00097 -0.00655 -3.13069 D44 -3.12776 -0.00002 -0.00683 0.00160 -0.00520 -3.13297 D45 0.01112 -0.00003 -0.00561 0.00092 -0.00468 0.00644 D46 0.73207 -0.00084 0.05289 -0.02288 0.03266 0.76473 D47 -1.16967 -0.00061 0.04400 -0.02493 0.01900 -1.15067 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.300626 0.001800 NO RMS Displacement 0.064083 0.001200 NO Predicted change in Energy=-3.365504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.939606 -0.326341 -0.224920 2 6 0 -5.319501 1.018315 -0.062081 3 6 0 -6.060378 2.212729 -0.086128 4 6 0 -7.558741 2.199786 -0.190145 5 1 0 -3.336866 0.165708 0.121648 6 6 0 -3.919719 1.084418 0.089704 7 6 0 -5.399506 3.448275 0.013153 8 6 0 -4.013538 3.502008 0.144156 9 6 0 -3.273268 2.314151 0.190274 10 1 0 -5.976386 4.372288 -0.011501 11 1 0 -3.506635 4.462374 0.214735 12 1 0 -2.190843 2.353762 0.302882 13 16 0 -7.731225 -0.448229 0.128220 14 8 0 -8.101434 1.128023 0.585660 15 8 0 -8.341337 -0.714762 -1.179403 16 1 0 -5.776039 -0.667759 -1.275357 17 1 0 -5.430845 -1.073161 0.413673 18 1 0 -8.029804 3.093062 0.270397 19 1 0 -7.906244 2.111319 -1.239285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489680 0.000000 3 C 2.545726 1.405739 0.000000 4 C 3.000688 2.535049 1.502025 0.000000 5 H 2.671419 2.165996 3.413354 4.696693 0.000000 6 C 2.483782 1.409538 2.426195 3.816392 1.088470 7 C 3.820485 2.432440 1.404700 2.502469 3.878337 8 C 4.301420 2.813682 2.429985 3.791570 3.404305 9 C 3.775440 2.435148 2.802618 4.303845 2.150480 10 H 4.703617 3.418068 2.162480 2.693608 4.967909 11 H 5.389289 3.901878 3.416582 4.658627 4.301026 12 H 4.638400 3.421274 3.891597 5.392692 2.476650 13 S 1.830154 2.829025 3.149344 2.672656 4.437044 14 O 2.728684 2.858454 2.407030 1.430058 4.882875 15 O 2.613469 3.658341 3.868879 3.175796 5.245255 16 H 1.116575 2.126808 3.129269 3.546623 2.931869 17 H 1.106517 2.147792 3.382777 3.950281 2.450474 18 H 4.038142 3.429412 2.186490 1.109929 5.533101 19 H 3.292231 3.044947 2.178824 1.108729 5.149443 6 7 8 9 10 6 C 0.000000 7 C 2.789883 0.000000 8 C 2.420023 1.393182 0.000000 9 C 1.392932 2.416298 1.400404 0.000000 10 H 3.879461 1.089587 2.152763 3.403453 0.000000 11 H 3.405417 2.156849 1.088226 2.161000 2.481728 12 H 2.155387 3.402561 2.160066 1.088988 4.301584 13 S 4.108293 4.542345 5.424558 5.244805 5.131897 14 O 4.211249 3.607180 4.747802 4.987426 3.923988 15 O 4.939472 5.235211 6.185693 6.060995 5.730189 16 H 2.894726 4.329408 4.744301 4.159775 5.199957 17 H 2.653979 4.539249 4.797246 4.022304 5.489199 18 H 4.578221 2.666612 4.039006 4.820556 2.435654 19 H 4.325866 3.104801 4.359024 4.852757 3.216176 11 12 13 14 15 11 H 0.000000 12 H 2.487032 0.000000 13 S 6.478323 6.211079 0.000000 14 O 5.689259 6.042970 1.682521 0.000000 15 O 7.219467 7.031471 1.467363 2.562979 0.000000 16 H 5.804209 4.947126 2.416812 3.477885 2.567523 17 H 5.863814 4.717382 2.400786 3.465088 3.337260 18 H 4.726222 5.885669 3.556699 1.991457 4.086380 19 H 5.195979 5.924768 2.907230 2.082161 2.860004 16 17 18 19 16 H 0.000000 17 H 1.770969 0.000000 18 H 4.648935 4.912488 0.000000 19 H 3.501764 4.358989 1.805057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714399 -1.360652 0.056368 2 6 0 -0.604940 -0.669615 0.025401 3 6 0 -0.742406 0.725968 0.123133 4 6 0 0.458411 1.626700 0.176041 5 1 0 -1.669292 -2.546723 -0.162114 6 6 0 -1.763724 -1.465945 -0.073977 7 6 0 -2.022875 1.303006 0.147841 8 6 0 -3.161634 0.504408 0.067687 9 6 0 -3.029357 -0.884630 -0.051509 10 1 0 -2.125809 2.384653 0.229350 11 1 0 -4.151052 0.956775 0.093232 12 1 0 -3.918073 -1.509724 -0.124557 13 16 0 2.178329 -0.346243 -0.364759 14 8 0 1.479039 1.146247 -0.702906 15 8 0 2.922691 -0.242872 0.895556 16 1 0 0.872685 -1.777681 1.079975 17 1 0 0.716661 -2.233019 -0.624330 18 1 0 0.253344 2.641221 -0.224757 19 1 0 0.867195 1.721943 1.202249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3731961 0.6918702 0.5709603 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 341.2879235702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003152 0.001784 0.001453 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782657985321E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.001206505 0.001673539 -0.002471989 2 6 -0.000734090 -0.000292977 0.000648037 3 6 0.000690964 -0.000135610 0.000160447 4 6 -0.000290167 -0.000461037 -0.000314783 5 1 0.000119109 -0.000056452 -0.000057291 6 6 -0.000584665 -0.000226889 -0.000065977 7 6 -0.000539630 -0.000387096 -0.000005104 8 6 0.000600567 0.000111552 0.000014964 9 6 0.000263886 0.000308345 0.000001889 10 1 -0.000014288 0.000106068 0.000056034 11 1 -0.000041894 0.000114791 0.000035456 12 1 0.000093721 -0.000098127 -0.000009720 13 16 -0.001576511 0.001965488 0.000888693 14 8 0.000274602 -0.001600423 -0.000011225 15 8 0.000554961 -0.000127208 0.000396241 16 1 0.000033833 -0.000099921 0.000832477 17 1 -0.000186185 -0.000596525 0.000153168 18 1 -0.000010001 0.000037270 -0.000100673 19 1 0.000139284 -0.000234790 -0.000150642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471989 RMS 0.000665691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016238 RMS 0.000325700 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 18 19 20 21 22 23 24 DE= -5.92D-05 DEPred=-3.37D-04 R= 1.76D-01 Trust test= 1.76D-01 RLast= 4.79D-01 DXMaxT set to 2.14D+00 ITU= 0 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 --- 0.00002 0.00791 0.01607 0.01852 0.02001 Eigenvalues --- 0.02020 0.02127 0.02154 0.02200 0.02280 Eigenvalues --- 0.02530 0.05692 0.06544 0.06986 0.08374 Eigenvalues --- 0.10090 0.11441 0.12113 0.12609 0.13447 Eigenvalues --- 0.13827 0.15688 0.16001 0.16001 0.16046 Eigenvalues --- 0.21462 0.21992 0.22159 0.23285 0.24151 Eigenvalues --- 0.24785 0.25920 0.28916 0.33651 0.33688 Eigenvalues --- 0.33702 0.33892 0.36226 0.37341 0.37705 Eigenvalues --- 0.39367 0.39933 0.40719 0.42230 0.43509 Eigenvalues --- 0.44759 0.48467 0.54715 0.58210 0.66237 Eigenvalues --- 2.00757 Eigenvalue 1 is 2.06D-05 Eigenvector: D12 D10 D11 D9 D8 1 0.30715 0.30415 0.29940 0.29640 0.28258 D7 D3 D5 D4 D6 1 0.27484 -0.26274 -0.26141 -0.25111 -0.24977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.02031214D-05. DidBck=T Rises=F En-DIIS coefs: 0.57272 0.42728 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12732288 RMS(Int)= 0.32753650 Iteration 2 RMS(Cart)= 0.12106534 RMS(Int)= 0.24874987 Iteration 3 RMS(Cart)= 0.11228476 RMS(Int)= 0.17406082 Iteration 4 RMS(Cart)= 0.10686123 RMS(Int)= 0.10561853 Iteration 5 RMS(Cart)= 0.09362422 RMS(Int)= 0.05315936 Iteration 6 RMS(Cart)= 0.03859176 RMS(Int)= 0.03918562 Iteration 7 RMS(Cart)= 0.00254763 RMS(Int)= 0.03913488 Iteration 8 RMS(Cart)= 0.00011711 RMS(Int)= 0.03913482 Iteration 9 RMS(Cart)= 0.00001193 RMS(Int)= 0.03913482 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.03913482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81509 -0.00093 0.00057 -0.01538 -0.04904 2.76604 R2 3.45849 0.00074 -0.00408 0.04269 0.00181 3.46030 R3 2.11002 -0.00075 0.00583 -0.00142 0.00441 2.11443 R4 2.09101 0.00041 -0.00256 -0.03865 -0.04121 2.04980 R5 2.65646 -0.00070 -0.00251 0.02378 -0.00149 2.65497 R6 2.66364 -0.00015 0.00050 -0.00450 -0.01405 2.64960 R7 2.83842 0.00033 0.00028 -0.01817 0.01644 2.85486 R8 2.65450 -0.00007 0.00095 -0.00421 -0.00914 2.64536 R9 2.70242 0.00005 0.00029 0.01738 0.05573 2.75814 R10 2.09746 -0.00001 0.00089 -0.00727 -0.00637 2.09109 R11 2.09519 0.00012 -0.00091 -0.01854 -0.01945 2.07574 R12 2.05691 0.00011 -0.00026 -0.00335 -0.00360 2.05331 R13 2.63226 0.00038 -0.00086 -0.00131 0.00375 2.63601 R14 2.63273 0.00059 -0.00087 -0.00370 0.00543 2.63816 R15 2.05902 0.00010 -0.00011 -0.00295 -0.00306 2.05596 R16 2.64638 0.00006 0.00182 -0.00264 0.01481 2.66119 R17 2.05645 0.00008 0.00003 -0.00007 -0.00004 2.05641 R18 2.05789 0.00009 -0.00004 0.00051 0.00048 2.05836 R19 3.17950 -0.00202 0.00590 -0.07882 -0.06070 3.11880 R20 2.77291 -0.00056 0.00226 -0.01081 -0.00855 2.76436 A1 2.03368 -0.00011 -0.00436 -0.07122 -0.23248 1.80120 A2 1.89427 0.00030 -0.00980 -0.00989 -0.01405 1.88022 A3 1.93344 0.00026 0.00430 0.08559 0.16516 2.09860 A4 1.88028 0.00018 -0.00013 -0.01248 -0.00599 1.87429 A5 1.86899 -0.00046 0.00694 0.03754 0.12700 1.99599 A6 1.84337 -0.00019 0.00362 -0.02892 -0.04071 1.80266 A7 2.14801 -0.00009 -0.00556 -0.06673 -0.19174 1.95627 A8 2.05724 -0.00005 0.00345 0.06556 0.16189 2.21914 A9 2.07760 0.00014 0.00177 0.00027 0.02895 2.10655 A10 2.11720 -0.00024 -0.00464 -0.04038 -0.12034 1.99686 A11 2.09230 0.00005 0.00015 0.00432 0.00670 2.09900 A12 2.07350 0.00019 0.00427 0.03438 0.10669 2.18019 A13 1.92565 0.00028 -0.00743 -0.04258 -0.05403 1.87162 A14 1.96894 -0.00009 0.00134 0.00187 0.02247 1.99140 A15 1.95938 -0.00015 0.00458 0.03721 0.02307 1.98245 A16 1.78954 -0.00021 0.00140 -0.03055 -0.01530 1.77424 A17 1.91198 0.00007 0.00316 -0.00703 -0.01401 1.89797 A18 1.90057 0.00011 -0.00327 0.03514 0.03059 1.93116 A19 2.08904 0.00000 0.00042 0.00248 0.01495 2.10398 A20 2.10605 0.00013 -0.00176 -0.01087 -0.03674 2.06931 A21 2.08808 -0.00013 0.00133 0.00842 0.02181 2.10989 A22 2.10436 0.00008 -0.00110 -0.01157 -0.02866 2.07570 A23 2.08889 0.00001 -0.00035 0.00310 0.01076 2.09965 A24 2.08993 -0.00009 0.00145 0.00847 0.01789 2.10782 A25 2.09008 -0.00021 0.00042 0.00747 0.01324 2.10332 A26 2.09848 0.00001 0.00098 -0.00180 -0.00351 2.09496 A27 2.09462 0.00020 -0.00140 -0.00570 -0.00983 2.08479 A28 2.09571 -0.00019 0.00037 0.00858 0.01060 2.10632 A29 2.09541 -0.00001 0.00090 -0.00203 -0.00195 2.09346 A30 2.09206 0.00020 -0.00127 -0.00656 -0.00865 2.08341 A31 1.77774 0.00029 -0.00225 0.05191 -0.14333 1.63441 A32 1.82056 -0.00063 -0.00393 -0.05596 -0.01913 1.80143 A33 1.89754 0.00017 -0.00152 0.03524 0.09252 1.99007 A34 2.06136 -0.00040 -0.00344 0.17547 0.06921 2.13057 D1 -0.36757 -0.00040 -0.05630 -0.94477 -0.93546 -1.30303 D2 2.80186 -0.00025 -0.04629 -0.90652 -0.90991 1.89196 D3 1.75748 0.00000 -0.06694 -1.01917 -1.08118 0.67630 D4 -1.35627 0.00016 -0.05693 -0.98093 -1.05563 -2.41190 D5 -2.50944 0.00009 -0.06597 -1.01242 -1.04232 2.73143 D6 0.65999 0.00024 -0.05595 -0.97418 -1.01676 -0.35677 D7 -0.01974 0.00031 0.04592 1.09114 1.07708 1.05734 D8 1.95389 0.00038 0.04217 1.12959 1.12315 3.07704 D9 -2.15213 -0.00016 0.06170 1.16327 1.22583 -0.92630 D10 -0.17851 -0.00009 0.05795 1.20172 1.27190 1.09339 D11 2.15532 0.00020 0.05418 1.18443 1.21255 -2.91532 D12 -2.15424 0.00027 0.05043 1.22287 1.25862 -0.89563 D13 0.07137 0.00007 0.02377 0.21908 0.21810 0.28947 D14 -3.09099 0.00015 0.01558 0.12380 0.11698 -2.97401 D15 -3.09838 -0.00009 0.01370 0.18139 0.19676 -2.90162 D16 0.02245 -0.00001 0.00550 0.08610 0.09564 0.11809 D17 -0.03936 -0.00007 -0.01258 -0.10652 -0.10799 -0.14735 D18 3.09465 -0.00013 -0.01367 -0.09993 -0.10270 2.99195 D19 3.12891 0.00008 -0.00276 -0.06870 -0.07713 3.05179 D20 -0.02026 0.00002 -0.00385 -0.06212 -0.07184 -0.09210 D21 0.67274 0.00039 0.01396 0.19347 0.17588 0.84862 D22 2.66261 0.00024 0.01185 0.13018 0.13637 2.79898 D23 -1.46526 0.00020 0.01210 0.20719 0.21649 -1.24877 D24 -2.44830 0.00031 0.02216 0.28809 0.28375 -2.16455 D25 -0.45844 0.00017 0.02005 0.22480 0.24424 -0.21420 D26 1.69688 0.00012 0.02030 0.30181 0.32436 2.02124 D27 -0.00716 -0.00002 -0.00291 -0.04551 -0.04505 -0.05221 D28 3.13557 0.00001 -0.00189 -0.04385 -0.04190 3.09367 D29 3.11419 0.00006 -0.01110 -0.13929 -0.16024 2.95395 D30 -0.02627 0.00008 -0.01008 -0.13764 -0.15708 -0.18335 D31 -1.12546 -0.00020 -0.01548 0.14083 0.17076 -0.95469 D32 3.05647 -0.00011 -0.01431 0.17598 0.17703 -3.04968 D33 1.04012 -0.00015 -0.01260 0.15412 0.15557 1.19570 D34 0.00253 -0.00001 -0.00041 -0.00322 0.00053 0.00306 D35 -3.13688 0.00001 -0.00018 -0.00242 -0.00096 -3.13784 D36 3.13654 -0.00007 -0.00151 0.00334 0.00580 -3.14084 D37 -0.00286 -0.00005 -0.00128 0.00414 0.00431 0.00145 D38 -0.01078 0.00003 -0.00136 -0.02054 -0.02560 -0.03637 D39 3.13529 0.00002 -0.00055 -0.01243 -0.01385 3.12143 D40 3.12968 0.00000 -0.00239 -0.02220 -0.02877 3.10091 D41 -0.00744 0.00000 -0.00158 -0.01409 -0.01703 -0.02447 D42 0.01309 -0.00002 0.00302 0.04502 0.04848 0.06156 D43 -3.13069 -0.00004 0.00280 0.04422 0.04997 -3.08072 D44 -3.13297 -0.00001 0.00222 0.03695 0.03682 -3.09615 D45 0.00644 -0.00003 0.00200 0.03615 0.03831 0.04475 D46 0.76473 -0.00028 -0.01396 -0.73292 -0.74711 0.01762 D47 -1.15067 0.00024 -0.00812 -0.70552 -0.68543 -1.83610 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 2.656441 0.001800 NO RMS Displacement 0.541813 0.001200 NO Predicted change in Energy=-1.229955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.069216 -0.088897 -0.625637 2 6 0 -5.280908 1.056652 -0.168702 3 6 0 -5.983310 2.266535 -0.297918 4 6 0 -7.473639 2.106221 -0.486374 5 1 0 -3.443629 0.102465 0.470953 6 6 0 -3.956964 1.043387 0.292704 7 6 0 -5.327121 3.487582 -0.102789 8 6 0 -3.985316 3.479130 0.282516 9 6 0 -3.315598 2.262170 0.514100 10 1 0 -5.859106 4.425711 -0.246250 11 1 0 -3.452487 4.417814 0.420914 12 1 0 -2.285970 2.278163 0.869136 13 16 0 -7.284301 -0.325275 0.723683 14 8 0 -7.941541 1.177104 0.537387 15 8 0 -8.129362 -1.410816 0.226325 16 1 0 -6.637468 0.229652 -1.535347 17 1 0 -5.574524 -0.999230 -0.946838 18 1 0 -8.059406 3.014411 -0.248603 19 1 0 -7.752051 1.713187 -1.473578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463728 0.000000 3 C 2.379672 1.404949 0.000000 4 C 2.609663 2.451649 1.510727 0.000000 5 H 2.851813 2.166847 3.424082 4.601358 0.000000 6 C 2.566520 1.402106 2.439468 3.755474 1.086563 7 C 3.689888 2.432263 1.399863 2.581247 3.916087 8 C 4.230626 2.783982 2.408168 3.826809 3.425025 9 C 3.795909 2.404566 2.788562 4.279553 2.163926 10 H 4.535390 3.419194 2.163363 2.836267 5.003935 11 H 5.315354 3.871458 3.398498 4.726130 4.315648 12 H 4.706407 3.396889 3.877174 5.364596 2.496474 13 S 1.831112 2.592229 3.074691 2.722546 3.872673 14 O 2.541847 2.755365 2.391498 1.459547 4.624984 15 O 2.591816 3.789212 4.289904 3.647939 4.930107 16 H 1.118909 2.095687 2.471446 2.306737 3.773861 17 H 1.084710 2.217736 3.354612 3.669127 2.786499 18 H 3.705878 3.399890 2.207243 1.106556 5.504779 19 H 2.607383 2.870590 2.194724 1.098436 4.993809 6 7 8 9 10 6 C 0.000000 7 C 2.829812 0.000000 8 C 2.435929 1.396056 0.000000 9 C 1.394918 2.434833 1.408241 0.000000 10 H 3.917746 1.087968 2.164879 3.424686 0.000000 11 H 3.414336 2.157279 1.088205 2.161995 2.497396 12 H 2.156193 3.414079 2.161995 1.089239 4.315478 13 S 3.623555 4.364801 5.054842 4.742299 5.054089 14 O 3.994321 3.547298 4.584321 4.751553 3.937521 15 O 4.841118 5.652890 6.409980 6.061844 6.280321 16 H 3.345002 3.792537 4.571394 4.400702 4.458086 17 H 2.885350 4.572210 4.908421 4.227743 5.477389 18 H 4.583446 2.776784 4.134762 4.863259 2.614018 19 H 4.239230 3.302699 4.515608 4.892275 3.528082 11 12 13 14 15 11 H 0.000000 12 H 2.477856 0.000000 13 S 6.105028 5.637585 0.000000 14 O 5.537814 5.771297 1.650397 0.000000 15 O 7.475557 6.940245 1.462837 2.613305 0.000000 16 H 5.613534 5.377125 2.414447 2.625738 2.832026 17 H 5.976466 4.985344 2.483585 3.541486 2.841287 18 H 4.862252 5.926548 3.563654 2.001842 4.451189 19 H 5.421288 5.973738 3.033492 2.089803 3.576511 16 17 18 19 16 H 0.000000 17 H 1.728104 0.000000 18 H 3.381198 4.771947 0.000000 19 H 1.856606 3.517994 1.813344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803088 -0.827193 0.891091 2 6 0 -0.541278 -0.580895 0.367147 3 6 0 -0.842005 0.790196 0.307518 4 6 0 0.361660 1.698139 0.403055 5 1 0 -1.239187 -2.594515 -0.024619 6 6 0 -1.499065 -1.540007 0.008474 7 6 0 -2.145583 1.214912 0.024824 8 6 0 -3.121473 0.257410 -0.257670 9 6 0 -2.789599 -1.110478 -0.301080 10 1 0 -2.389050 2.275286 0.022392 11 1 0 -4.144801 0.566408 -0.461407 12 1 0 -3.552300 -1.836681 -0.579216 13 16 0 1.888855 -0.363184 -0.508472 14 8 0 1.356235 1.198565 -0.541151 15 8 0 3.233727 -0.522269 0.044612 16 1 0 0.987454 -0.092980 1.715043 17 1 0 1.045083 -1.780696 1.348111 18 1 0 0.186474 2.722239 0.022272 19 1 0 0.810472 1.729004 1.405141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3687356 0.7212606 0.6005683 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 343.5110367028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999168 0.032438 -0.009018 -0.023038 Ang= 4.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610709992858E-01 A.U. after 19 cycles NFock= 18 Conv=0.54D-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 0.000488232 -0.010651893 -0.001952129 2 6 0.016365834 0.003244039 -0.005656331 3 6 -0.006263260 0.012394637 0.006261006 4 6 -0.001610719 0.003970040 0.013059305 5 1 0.000351344 -0.000210940 -0.001247418 6 6 -0.002339282 0.000313800 -0.002764840 7 6 -0.002436530 -0.002887469 0.000159624 8 6 0.003341811 -0.004089271 0.000885668 9 6 -0.001778453 0.005546088 0.000145811 10 1 0.000194232 0.000220146 0.000545643 11 1 -0.000093391 0.000145391 0.000211612 12 1 0.000121056 -0.000051264 -0.000272234 13 16 -0.000260684 -0.020151878 -0.001873291 14 8 -0.010500292 0.023297532 -0.003629371 15 8 -0.002474060 0.002314636 0.002485723 16 1 0.000602057 -0.009437662 -0.006103366 17 1 0.006941636 -0.004493998 0.003962631 18 1 0.000725849 0.000032383 -0.000701650 19 1 -0.001375379 0.000495682 -0.003516394 ------------------------------------------------------------------- Cartesian Forces: Max 0.023297532 RMS 0.006298231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024856874 RMS 0.004860151 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 25 24 DE= 1.72D-02 DEPred=-1.23D-02 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.08D+00 DXMaxT set to 1.07D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66007. Iteration 1 RMS(Cart)= 0.14524248 RMS(Int)= 0.18469013 Iteration 2 RMS(Cart)= 0.11161124 RMS(Int)= 0.10896798 Iteration 3 RMS(Cart)= 0.09702538 RMS(Int)= 0.04045063 Iteration 4 RMS(Cart)= 0.04100824 RMS(Int)= 0.00884319 Iteration 5 RMS(Cart)= 0.00183931 RMS(Int)= 0.00862788 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00862788 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00862788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76604 0.01631 0.03237 0.00000 0.03843 2.80447 R2 3.46030 0.00897 -0.00119 0.00000 0.00523 3.46553 R3 2.11443 0.00197 -0.00291 0.00000 -0.00291 2.11152 R4 2.04980 0.00576 0.02720 0.00000 0.02720 2.07701 R5 2.65497 0.01682 0.00098 0.00000 0.00545 2.66042 R6 2.64960 -0.00242 0.00927 0.00000 0.01144 2.66104 R7 2.85486 0.00364 -0.01085 0.00000 -0.01645 2.83841 R8 2.64536 -0.00268 0.00603 0.00000 0.00738 2.65274 R9 2.75814 -0.00329 -0.03678 0.00000 -0.04333 2.71481 R10 2.09109 -0.00051 0.00421 0.00000 0.00421 2.09530 R11 2.07574 0.00333 0.01284 0.00000 0.01284 2.08858 R12 2.05331 0.00014 0.00238 0.00000 0.00238 2.05568 R13 2.63601 0.00165 -0.00248 0.00000 -0.00385 2.63216 R14 2.63816 0.00102 -0.00359 0.00000 -0.00578 2.63239 R15 2.05596 0.00002 0.00202 0.00000 0.00202 2.05798 R16 2.66119 -0.00471 -0.00978 0.00000 -0.01333 2.64786 R17 2.05641 0.00011 0.00003 0.00000 0.00003 2.05644 R18 2.05836 0.00002 -0.00031 0.00000 -0.00031 2.05805 R19 3.11880 0.02486 0.04007 0.00000 0.03752 3.15632 R20 2.76436 -0.00113 0.00565 0.00000 0.00565 2.77001 A1 1.80120 -0.00437 0.15345 0.00000 0.19573 1.99693 A2 1.88022 0.00261 0.00927 0.00000 0.00278 1.88300 A3 2.09860 0.00101 -0.10902 0.00000 -0.12474 1.97385 A4 1.87429 -0.00364 0.00395 0.00000 -0.00233 1.87196 A5 1.99599 0.00618 -0.08383 0.00000 -0.10187 1.89412 A6 1.80266 -0.00231 0.02687 0.00000 0.03148 1.83414 A7 1.95627 0.00668 0.12656 0.00000 0.15366 2.10993 A8 2.21914 -0.00327 -0.10686 0.00000 -0.12819 2.09095 A9 2.10655 -0.00324 -0.01911 0.00000 -0.02490 2.08165 A10 1.99686 0.00474 0.07943 0.00000 0.09645 2.09331 A11 2.09900 -0.00203 -0.00442 0.00000 -0.00509 2.09391 A12 2.18019 -0.00281 -0.07042 0.00000 -0.08563 2.09456 A13 1.87162 -0.00014 0.03567 0.00000 0.04116 1.91278 A14 1.99140 0.00118 -0.01483 0.00000 -0.02007 1.97133 A15 1.98245 -0.00152 -0.01523 0.00000 -0.01208 1.97037 A16 1.77424 0.00060 0.01010 0.00000 0.00651 1.78075 A17 1.89797 0.00081 0.00925 0.00000 0.00910 1.90707 A18 1.93116 -0.00066 -0.02019 0.00000 -0.01958 1.91157 A19 2.10398 -0.00090 -0.00987 0.00000 -0.01255 2.09143 A20 2.06931 0.00144 0.02425 0.00000 0.02962 2.09893 A21 2.10989 -0.00054 -0.01440 0.00000 -0.01708 2.09281 A22 2.07570 0.00122 0.01892 0.00000 0.02261 2.09832 A23 2.09965 -0.00020 -0.00710 0.00000 -0.00895 2.09070 A24 2.10782 -0.00103 -0.01181 0.00000 -0.01366 2.09416 A25 2.10332 0.00119 -0.00874 0.00000 -0.01001 2.09331 A26 2.09496 -0.00070 0.00232 0.00000 0.00296 2.09793 A27 2.08479 -0.00050 0.00649 0.00000 0.00713 2.09193 A28 2.10632 0.00130 -0.00700 0.00000 -0.00745 2.09887 A29 2.09346 -0.00070 0.00129 0.00000 0.00151 2.09497 A30 2.08341 -0.00060 0.00571 0.00000 0.00594 2.08935 A31 1.63441 0.00734 0.09461 0.00000 0.13881 1.77321 A32 1.80143 0.00226 0.01263 0.00000 0.00410 1.80553 A33 1.99007 0.00331 -0.06107 0.00000 -0.07017 1.91989 A34 2.13057 0.00107 -0.04568 0.00000 -0.02613 2.10444 D1 -1.30303 0.01198 0.61747 0.00000 0.61279 -0.69024 D2 1.89196 0.00845 0.60060 0.00000 0.59857 2.49052 D3 0.67630 0.00696 0.71366 0.00000 0.71500 1.39130 D4 -2.41190 0.00343 0.69679 0.00000 0.70078 -1.71112 D5 2.73143 0.00670 0.68801 0.00000 0.68069 -2.87106 D6 -0.35677 0.00317 0.67114 0.00000 0.66647 0.30970 D7 1.05734 -0.01020 -0.71095 0.00000 -0.70907 0.34827 D8 3.07704 -0.00420 -0.74136 0.00000 -0.73759 2.33944 D9 -0.92630 -0.00976 -0.80914 0.00000 -0.81317 -1.73947 D10 1.09339 -0.00375 -0.83955 0.00000 -0.84169 0.25171 D11 -2.91532 -0.00797 -0.80037 0.00000 -0.79726 2.57060 D12 -0.89563 -0.00197 -0.83078 0.00000 -0.82578 -1.72141 D13 0.28947 -0.00138 -0.14396 0.00000 -0.13908 0.15039 D14 -2.97401 -0.00234 -0.07722 0.00000 -0.07415 -3.04816 D15 -2.90162 0.00186 -0.12987 0.00000 -0.12855 -3.03018 D16 0.11809 0.00090 -0.06313 0.00000 -0.06362 0.05447 D17 -0.14735 0.00339 0.07128 0.00000 0.07039 -0.07696 D18 2.99195 0.00283 0.06779 0.00000 0.06696 3.05891 D19 3.05179 -0.00067 0.05091 0.00000 0.05138 3.10317 D20 -0.09210 -0.00124 0.04742 0.00000 0.04796 -0.04415 D21 0.84862 -0.00099 -0.11609 0.00000 -0.11127 0.73735 D22 2.79898 0.00026 -0.09001 0.00000 -0.08915 2.70983 D23 -1.24877 -0.00098 -0.14290 0.00000 -0.14389 -1.39266 D24 -2.16455 -0.00007 -0.18730 0.00000 -0.18271 -2.34727 D25 -0.21420 0.00118 -0.16121 0.00000 -0.16059 -0.37479 D26 2.02124 -0.00007 -0.21410 0.00000 -0.21534 1.80590 D27 -0.05221 -0.00021 0.02974 0.00000 0.02902 -0.02319 D28 3.09367 0.00020 0.02766 0.00000 0.02684 3.12051 D29 2.95395 -0.00072 0.10577 0.00000 0.10745 3.06141 D30 -0.18335 -0.00031 0.10369 0.00000 0.10528 -0.07807 D31 -0.95469 0.00407 -0.11272 0.00000 -0.12293 -1.07763 D32 -3.04968 0.00251 -0.11685 0.00000 -0.12121 3.11229 D33 1.19570 0.00263 -0.10269 0.00000 -0.10589 1.08981 D34 0.00306 0.00087 -0.00035 0.00000 -0.00074 0.00231 D35 -3.13784 0.00070 0.00064 0.00000 0.00050 -3.13734 D36 -3.14084 0.00030 -0.00383 0.00000 -0.00416 3.13818 D37 0.00145 0.00013 -0.00284 0.00000 -0.00292 -0.00147 D38 -0.03637 -0.00032 0.01690 0.00000 0.01736 -0.01902 D39 3.12143 0.00021 0.00915 0.00000 0.00927 3.13071 D40 3.10091 -0.00073 0.01899 0.00000 0.01955 3.12046 D41 -0.02447 -0.00020 0.01124 0.00000 0.01146 -0.01300 D42 0.06156 0.00024 -0.03200 0.00000 -0.03202 0.02955 D43 -3.08072 0.00041 -0.03298 0.00000 -0.03325 -3.11398 D44 -3.09615 -0.00029 -0.02430 0.00000 -0.02400 -3.12015 D45 0.04475 -0.00011 -0.02529 0.00000 -0.02523 0.01951 D46 0.01762 -0.00078 0.49314 0.00000 0.49737 0.51499 D47 -1.83610 -0.00749 0.45243 0.00000 0.44677 -1.38933 Item Value Threshold Converged? Maximum Force 0.024857 0.000450 NO RMS Force 0.004860 0.000300 NO Maximum Displacement 1.824471 0.001800 NO RMS Displacement 0.373503 0.001200 NO Predicted change in Energy=-1.900379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.957556 -0.275652 -0.331811 2 6 0 -5.302642 1.033431 -0.087202 3 6 0 -6.034611 2.233513 -0.164824 4 6 0 -7.529401 2.192016 -0.306080 5 1 0 -3.353561 0.162826 0.277999 6 6 0 -3.921138 1.085699 0.180447 7 6 0 -5.375018 3.466505 -0.041377 8 6 0 -4.001226 3.507224 0.185523 9 6 0 -3.278006 2.313991 0.313854 10 1 0 -5.941154 4.393359 -0.121577 11 1 0 -3.488606 4.463322 0.271061 12 1 0 -2.208642 2.350135 0.516915 13 16 0 -7.646491 -0.420808 0.367862 14 8 0 -8.067728 1.183511 0.563972 15 8 0 -8.419897 -1.011900 -0.728084 16 1 0 -6.043558 -0.415181 -1.437093 17 1 0 -5.359870 -1.128876 0.018631 18 1 0 -8.024825 3.109967 0.069846 19 1 0 -7.857989 1.992887 -1.342377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484064 0.000000 3 C 2.515896 1.407836 0.000000 4 C 2.925875 2.519660 1.502024 0.000000 5 H 2.710152 2.165696 3.416411 4.679359 0.000000 6 C 2.502535 1.408162 2.429703 3.805287 1.087821 7 C 3.798347 2.434582 1.403770 2.517093 3.886204 8 C 4.290106 2.808507 2.424817 3.797298 3.407788 9 C 3.781946 2.428956 2.799014 4.298088 2.152790 10 H 4.673771 3.420234 2.162300 2.720751 4.975210 11 H 5.377457 3.896567 3.412358 4.671183 4.302621 12 H 4.655045 3.416358 3.887982 5.386353 2.480371 13 S 1.833880 2.795626 3.150767 2.700880 4.333354 14 O 2.717427 2.844689 2.401502 1.436617 4.831868 15 O 2.600426 3.783039 4.066885 3.352035 5.297164 16 H 1.117368 2.114152 2.938423 3.206929 3.242178 17 H 1.099104 2.165652 3.434326 3.980029 2.400217 18 H 3.987147 3.427381 2.187279 1.108782 5.527176 19 H 3.127165 3.004300 2.183859 1.105230 5.124901 6 7 8 9 10 6 C 0.000000 7 C 2.798430 0.000000 8 C 2.422854 1.392999 0.000000 9 C 1.392880 2.419078 1.401186 0.000000 10 H 3.887454 1.089037 2.154731 3.406718 0.000000 11 H 3.406410 2.156342 1.088219 2.160048 2.484764 12 H 2.155145 3.403514 2.159174 1.089073 4.302800 13 S 4.022803 4.520870 5.361962 5.154193 5.130685 14 O 4.165437 3.581787 4.698862 4.927675 3.910936 15 O 5.046204 5.458842 6.386063 6.211780 5.977361 16 H 3.061657 4.178811 4.710548 4.261745 4.986294 17 H 2.645842 4.595798 4.833962 4.034184 5.554515 18 H 4.577131 2.675998 4.044816 4.819274 2.454674 19 H 4.317496 3.166906 4.416143 4.880824 3.305582 11 12 13 14 15 11 H 0.000000 12 H 2.482803 0.000000 13 S 6.414991 6.104961 0.000000 14 O 5.640152 5.974288 1.670251 0.000000 15 O 7.435992 7.171679 1.465824 2.571625 0.000000 16 H 5.765879 5.115828 2.413977 3.264558 2.550638 17 H 5.902375 4.720386 2.419083 3.602364 3.151989 18 H 4.738073 5.882618 3.563470 1.989280 4.216937 19 H 5.272356 5.958163 2.965733 2.081645 3.117986 16 17 18 19 16 H 0.000000 17 H 1.759523 0.000000 18 H 4.315432 5.007234 0.000000 19 H 3.016608 4.223547 1.808335 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736302 -1.271740 0.322674 2 6 0 -0.603481 -0.662066 0.133669 3 6 0 -0.780236 0.732543 0.209994 4 6 0 0.416562 1.636449 0.291863 5 1 0 -1.593820 -2.563174 -0.174970 6 6 0 -1.724403 -1.487524 -0.078636 7 6 0 -2.070668 1.280743 0.140477 8 6 0 -3.176539 0.451372 -0.031684 9 6 0 -2.999517 -0.932757 -0.158851 10 1 0 -2.205639 2.358481 0.219624 11 1 0 -4.177621 0.875809 -0.075368 12 1 0 -3.864294 -1.575047 -0.319176 13 16 0 2.111608 -0.332796 -0.445461 14 8 0 1.427756 1.180867 -0.621264 15 8 0 3.132738 -0.302625 0.605741 16 1 0 0.939932 -1.319412 1.420296 17 1 0 0.788576 -2.313584 -0.023531 18 1 0 0.211694 2.659964 -0.082097 19 1 0 0.843371 1.693623 1.309752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264231 0.6862489 0.5660118 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 341.0563800980 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000659 -0.004654 -0.006558 Ang= 0.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999145 -0.037689 0.005165 0.016181 Ang= -4.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784693349660E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890817 0.003891111 -0.006283677 2 6 0.000399489 0.000405958 0.002141187 3 6 0.000139319 0.000061662 0.001482249 4 6 -0.000447534 -0.002956894 0.000890404 5 1 0.000245735 -0.000180525 -0.000302463 6 6 -0.001684844 -0.000542150 -0.000633989 7 6 -0.001512396 -0.001317350 -0.000125591 8 6 0.001535499 -0.000024585 0.000092321 9 6 0.000534059 0.001096293 0.000122132 10 1 -0.000063878 0.000246748 0.000221902 11 1 -0.000039132 0.000241277 0.000118448 12 1 0.000196840 -0.000149050 -0.000065896 13 16 -0.001044401 -0.001948062 0.002223295 14 8 0.000250454 0.003530408 -0.000213443 15 8 0.000566314 0.000462115 0.000006052 16 1 0.000929009 -0.001860365 0.000011572 17 1 0.000952732 -0.001620738 0.001686000 18 1 -0.000118179 0.000642359 -0.000703753 19 1 0.000051730 0.000021789 -0.000666751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006283677 RMS 0.001445927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313824 RMS 0.000635713 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 Update second derivatives using D2CorX and points 24 26 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00418 0.01358 0.01868 0.02001 Eigenvalues --- 0.02019 0.02130 0.02156 0.02199 0.02281 Eigenvalues --- 0.02533 0.03845 0.05927 0.06746 0.08375 Eigenvalues --- 0.10051 0.11211 0.11462 0.12123 0.12810 Eigenvalues --- 0.13459 0.15498 0.15997 0.16001 0.16047 Eigenvalues --- 0.19446 0.21556 0.21994 0.22562 0.23523 Eigenvalues --- 0.24567 0.26718 0.27937 0.33651 0.33687 Eigenvalues --- 0.33700 0.33880 0.35667 0.36882 0.37700 Eigenvalues --- 0.37896 0.39710 0.40270 0.41247 0.42534 Eigenvalues --- 0.44539 0.48468 0.53917 0.57423 0.61014 Eigenvalues --- 1.61557 RFO step: Lambda=-7.87921521D-05 EMin= 4.41627283D-04 Quartic linear search produced a step of -0.26234. Iteration 1 RMS(Cart)= 0.04295121 RMS(Int)= 0.00149309 Iteration 2 RMS(Cart)= 0.00145289 RMS(Int)= 0.00083736 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00083736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80447 0.00012 0.00278 -0.00039 0.00300 2.80748 R2 3.46553 0.00169 -0.00185 0.00302 0.00186 3.46739 R3 2.11152 0.00015 -0.00039 -0.00400 -0.00439 2.10713 R4 2.07701 0.00231 0.00367 -0.00249 0.00118 2.07819 R5 2.66042 -0.00069 -0.00104 0.00041 -0.00024 2.66019 R6 2.66104 -0.00074 0.00068 0.00031 0.00122 2.66226 R7 2.83841 -0.00011 0.00000 -0.00387 -0.00448 2.83393 R8 2.65274 -0.00061 0.00046 -0.00036 0.00024 2.65298 R9 2.71481 -0.00190 -0.00325 0.00092 -0.00298 2.71183 R10 2.09530 0.00035 0.00057 -0.00194 -0.00137 2.09393 R11 2.08858 0.00061 0.00173 0.00034 0.00208 2.09066 R12 2.05568 0.00025 0.00032 0.00013 0.00045 2.05613 R13 2.63216 0.00102 0.00003 0.00042 0.00031 2.63248 R14 2.63239 0.00140 0.00009 0.00053 0.00040 2.63279 R15 2.05798 0.00023 0.00027 0.00004 0.00032 2.05830 R16 2.64786 -0.00027 -0.00039 -0.00015 -0.00089 2.64697 R17 2.05644 0.00020 0.00000 0.00011 0.00011 2.05655 R18 2.05805 0.00018 -0.00004 0.00023 0.00019 2.05824 R19 3.15632 0.00141 0.00608 -0.00703 -0.00117 3.15515 R20 2.77001 -0.00049 0.00076 -0.00094 -0.00018 2.76983 A1 1.99693 -0.00116 0.00964 -0.00902 0.00467 2.00160 A2 1.88300 0.00153 0.00296 0.00860 0.01080 1.89380 A3 1.97385 -0.00023 -0.01060 0.00257 -0.00953 1.96432 A4 1.87196 0.00083 0.00218 0.00501 0.00642 1.87838 A5 1.89412 -0.00028 -0.00659 -0.00431 -0.01258 1.88154 A6 1.83414 -0.00056 0.00242 -0.00184 0.00100 1.83514 A7 2.10993 0.00013 0.00999 0.00102 0.01371 2.12364 A8 2.09095 -0.00039 -0.00884 0.00023 -0.01072 2.08023 A9 2.08165 0.00024 -0.00106 -0.00133 -0.00297 2.07868 A10 2.09331 0.00028 0.00627 -0.00148 0.00637 2.09967 A11 2.09391 -0.00008 -0.00042 0.00107 0.00061 2.09452 A12 2.09456 -0.00019 -0.00553 0.00049 -0.00649 2.08808 A13 1.91278 -0.00019 0.00338 -0.00892 -0.00482 1.90796 A14 1.97133 -0.00012 -0.00063 0.00128 0.00018 1.97151 A15 1.97037 -0.00016 -0.00288 0.00048 -0.00221 1.96816 A16 1.78075 -0.00013 0.00231 -0.00170 0.00030 1.78105 A17 1.90707 0.00089 0.00129 0.00151 0.00261 1.90968 A18 1.91157 -0.00023 -0.00289 0.00704 0.00423 1.91580 A19 2.09143 -0.00012 -0.00063 0.00002 -0.00088 2.09056 A20 2.09893 0.00035 0.00187 0.00060 0.00300 2.10193 A21 2.09281 -0.00024 -0.00124 -0.00062 -0.00213 2.09068 A22 2.09832 0.00033 0.00159 -0.00024 0.00170 2.10002 A23 2.09070 -0.00006 -0.00047 0.00042 -0.00023 2.09047 A24 2.09416 -0.00028 -0.00111 -0.00018 -0.00147 2.09269 A25 2.09331 -0.00041 -0.00085 -0.00028 -0.00126 2.09204 A26 2.09793 0.00007 0.00014 -0.00068 -0.00046 2.09746 A27 2.09193 0.00034 0.00071 0.00096 0.00173 2.09366 A28 2.09887 -0.00044 -0.00083 0.00009 -0.00079 2.09808 A29 2.09497 0.00006 0.00011 -0.00085 -0.00071 2.09426 A30 2.08935 0.00038 0.00071 0.00076 0.00150 2.09084 A31 1.77321 -0.00001 0.00119 -0.00116 0.00445 1.77766 A32 1.80553 -0.00095 0.00394 -0.00338 0.00001 1.80554 A33 1.91989 -0.00008 -0.00586 -0.00283 -0.00973 1.91016 A34 2.10444 -0.00019 -0.01130 0.00233 -0.00740 2.09705 D1 -0.69024 -0.00087 0.08465 -0.01456 0.06955 -0.62069 D2 2.49052 -0.00052 0.08168 -0.01227 0.06905 2.55957 D3 1.39130 0.00054 0.09606 -0.00784 0.08843 1.47973 D4 -1.71112 0.00088 0.09309 -0.00555 0.08793 -1.62319 D5 -2.87106 0.00069 0.09487 -0.00323 0.09100 -2.78007 D6 0.30970 0.00103 0.09189 -0.00094 0.09050 0.40020 D7 0.34827 0.00127 -0.09654 0.01140 -0.08487 0.26340 D8 2.33944 0.00087 -0.10115 0.00680 -0.09382 2.24563 D9 -1.73947 -0.00052 -0.10826 0.00263 -0.10606 -1.84553 D10 0.25171 -0.00093 -0.11286 -0.00197 -0.11501 0.13670 D11 2.57060 -0.00016 -0.10894 0.00434 -0.10432 2.46628 D12 -1.72141 -0.00056 -0.11355 -0.00025 -0.11327 -1.83468 D13 0.15039 0.00002 -0.02073 0.00329 -0.01718 0.13321 D14 -3.04816 0.00032 -0.01124 0.00483 -0.00622 -3.05438 D15 -3.03018 -0.00034 -0.01789 0.00105 -0.01685 -3.04702 D16 0.05447 -0.00003 -0.00840 0.00258 -0.00589 0.04858 D17 -0.07696 -0.00007 0.00986 -0.00270 0.00715 -0.06981 D18 3.05891 -0.00027 0.00938 -0.00370 0.00570 3.06461 D19 3.10317 0.00028 0.00675 -0.00050 0.00628 3.10944 D20 -0.04415 0.00007 0.00627 -0.00150 0.00483 -0.03932 D21 0.73735 0.00134 -0.01695 0.00807 -0.00858 0.72877 D22 2.70983 0.00099 -0.01239 0.00126 -0.01105 2.69878 D23 -1.39266 0.00044 -0.01905 0.01223 -0.00697 -1.39963 D24 -2.34727 0.00103 -0.02651 0.00652 -0.01973 -2.36700 D25 -0.37479 0.00068 -0.02194 -0.00029 -0.02220 -0.39699 D26 1.80590 0.00013 -0.02860 0.01068 -0.01812 1.78779 D27 -0.02319 -0.00005 0.00421 -0.00211 0.00208 -0.02111 D28 3.12051 0.00004 0.00395 -0.00097 0.00293 3.12344 D29 3.06141 0.00027 0.01385 -0.00064 0.01339 3.07480 D30 -0.07807 0.00036 0.01359 0.00050 0.01424 -0.06384 D31 -1.07763 -0.00029 -0.01255 -0.01078 -0.02418 -1.10181 D32 3.11229 0.00001 -0.01464 -0.00733 -0.02239 3.08991 D33 1.08981 -0.00002 -0.01303 -0.01510 -0.02841 1.06140 D34 0.00231 -0.00004 0.00006 -0.00007 -0.00004 0.00228 D35 -3.13734 0.00005 0.00012 0.00027 0.00037 -3.13697 D36 3.13818 -0.00024 -0.00043 -0.00106 -0.00148 3.13670 D37 -0.00147 -0.00016 -0.00036 -0.00072 -0.00108 -0.00255 D38 -0.01902 0.00011 0.00216 0.00047 0.00267 -0.01635 D39 3.13071 0.00007 0.00120 0.00057 0.00177 3.13247 D40 3.12046 0.00001 0.00242 -0.00067 0.00182 3.12228 D41 -0.01300 -0.00002 0.00146 -0.00057 0.00092 -0.01208 D42 0.02955 -0.00007 -0.00432 0.00061 -0.00373 0.02582 D43 -3.11398 -0.00016 -0.00439 0.00027 -0.00414 -3.11811 D44 -3.12015 -0.00004 -0.00336 0.00050 -0.00284 -3.12299 D45 0.01951 -0.00013 -0.00343 0.00017 -0.00325 0.01626 D46 0.51499 -0.00075 0.06551 0.00088 0.06721 0.58220 D47 -1.38933 0.00033 0.06261 0.00616 0.06854 -1.32079 Item Value Threshold Converged? Maximum Force 0.002314 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.204499 0.001800 NO RMS Displacement 0.042931 0.001200 NO Predicted change in Energy=-1.420023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.950143 -0.291329 -0.305393 2 6 0 -5.308585 1.029469 -0.079429 3 6 0 -6.041897 2.229067 -0.149191 4 6 0 -7.534813 2.196359 -0.287344 5 1 0 -3.350116 0.165697 0.251559 6 6 0 -3.922438 1.087065 0.165537 7 6 0 -5.382212 3.462942 -0.033919 8 6 0 -4.005450 3.507665 0.174816 9 6 0 -3.278341 2.315993 0.289854 10 1 0 -5.950939 4.389118 -0.105433 11 1 0 -3.495211 4.465538 0.255343 12 1 0 -2.205622 2.352214 0.474933 13 16 0 -7.670449 -0.424369 0.318765 14 8 0 -8.068740 1.177394 0.570541 15 8 0 -8.413571 -0.936191 -0.836300 16 1 0 -5.972584 -0.490894 -1.402202 17 1 0 -5.370905 -1.120771 0.125786 18 1 0 -8.025285 3.109268 0.104865 19 1 0 -7.864617 2.011734 -1.327106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485652 0.000000 3 C 2.526898 1.407710 0.000000 4 C 2.949593 2.522093 1.499651 0.000000 5 H 2.698001 2.165931 3.415228 4.682488 0.000000 6 C 2.496665 1.408805 2.428030 3.805902 1.088058 7 C 3.806678 2.435012 1.403895 2.510408 3.883650 8 C 4.294740 2.811452 2.426296 3.793352 3.406480 9 C 3.780340 2.431750 2.799564 4.297094 2.151834 10 H 4.684717 3.420605 2.162408 2.711077 4.972827 11 H 5.382277 3.899612 3.413365 4.664983 4.302290 12 H 4.649588 3.418385 3.888664 5.385688 2.478027 13 S 1.834864 2.801893 3.148315 2.693322 4.360960 14 O 2.722657 2.839506 2.394185 1.435039 4.836393 15 O 2.601189 3.752013 4.014450 3.299460 5.294919 16 H 1.115043 2.121821 2.995501 3.302242 3.169128 17 H 1.099729 2.160908 3.427427 3.982026 2.398834 18 H 4.004821 3.426367 2.184749 1.108058 5.526603 19 H 3.164366 3.009126 2.181060 1.106328 5.126476 6 7 8 9 10 6 C 0.000000 7 C 2.795624 0.000000 8 C 2.422041 1.393213 0.000000 9 C 1.393047 2.417972 1.400715 0.000000 10 H 3.884816 1.089205 2.154165 3.405419 0.000000 11 H 3.406563 2.156303 1.088278 2.160733 2.483264 12 H 2.154944 3.403435 2.159750 1.089171 4.302697 13 S 4.044194 4.524556 5.377159 5.176972 5.128968 14 O 4.167015 3.578622 4.700754 4.931847 3.906046 15 O 5.026680 5.402344 6.340484 6.181869 5.912498 16 H 3.025039 4.225347 4.727058 4.242713 5.049415 17 H 2.640866 4.586507 4.825897 4.027044 5.545157 18 H 4.574532 2.670240 4.040135 4.816324 2.446457 19 H 4.315527 3.152883 4.403038 4.872479 3.287339 11 12 13 14 15 11 H 0.000000 12 H 2.485438 0.000000 13 S 6.430228 6.131733 0.000000 14 O 5.641667 5.980426 1.669632 0.000000 15 O 7.386516 7.146437 1.465730 2.562294 0.000000 16 H 5.783688 5.079065 2.418450 3.326976 2.544986 17 H 5.894222 4.711957 2.410419 3.571790 3.196482 18 H 4.731139 5.880354 3.557844 1.987682 4.171606 19 H 5.255188 5.948739 2.946387 2.082992 3.038503 16 17 18 19 16 H 0.000000 17 H 1.758838 0.000000 18 H 4.409762 4.993936 0.000000 19 H 3.138244 4.259352 1.811336 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731453 -1.301643 0.264636 2 6 0 -0.601974 -0.665163 0.109623 3 6 0 -0.769014 0.730212 0.191313 4 6 0 0.426573 1.632148 0.269012 5 1 0 -1.615571 -2.558325 -0.172899 6 6 0 -1.735058 -1.481008 -0.078121 7 6 0 -2.056892 1.287085 0.144582 8 6 0 -3.172749 0.466910 -0.007794 9 6 0 -3.008142 -0.918301 -0.134671 10 1 0 -2.182934 2.365966 0.225179 11 1 0 -4.170602 0.900369 -0.035198 12 1 0 -3.879602 -1.556225 -0.275759 13 16 0 2.127334 -0.335302 -0.431373 14 8 0 1.431778 1.167620 -0.643738 15 8 0 3.086804 -0.276953 0.675142 16 1 0 0.930236 -1.446454 1.352218 17 1 0 0.770424 -2.310482 -0.171405 18 1 0 0.223277 2.653021 -0.110831 19 1 0 0.853582 1.690196 1.287960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191785 0.6880570 0.5674058 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 341.2044641030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000387 0.000782 0.001534 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785779546562E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 -0.001030088 0.003867652 -0.003763392 2 6 0.000792729 0.000388115 0.001407785 3 6 0.001935049 0.000024545 0.000543752 4 6 -0.001015041 -0.003254100 0.000582646 5 1 0.000187053 -0.000144555 -0.000233162 6 6 -0.001480978 -0.000482979 -0.000494154 7 6 -0.000884216 -0.001022354 0.000138969 8 6 0.001110442 0.000138925 0.000046616 9 6 0.000508857 0.000684125 0.000106569 10 1 -0.000059662 0.000185044 0.000152233 11 1 0.000011103 0.000139391 0.000092992 12 1 0.000109102 -0.000069932 -0.000061059 13 16 -0.000722606 -0.001303406 0.001238252 14 8 -0.000779020 0.002712253 0.000686941 15 8 0.000092998 -0.000367401 -0.000343535 16 1 0.000601423 -0.000973168 -0.000412718 17 1 0.001260748 -0.001775888 0.001461566 18 1 -0.000467949 0.001029909 -0.000832534 19 1 -0.000169942 0.000223825 -0.000317766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003867652 RMS 0.001174553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576510 RMS 0.000556946 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 26 27 DE= -1.09D-04 DEPred=-1.42D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.8023D+00 1.0426D+00 Trust test= 7.65D-01 RLast= 3.48D-01 DXMaxT set to 1.07D+00 ITU= 1 0 -1 0 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 --- 0.00086 0.00425 0.01325 0.01869 0.02001 Eigenvalues --- 0.02020 0.02129 0.02155 0.02200 0.02280 Eigenvalues --- 0.02519 0.04379 0.05767 0.06754 0.07120 Eigenvalues --- 0.09837 0.10947 0.11524 0.12080 0.12627 Eigenvalues --- 0.13399 0.15442 0.15995 0.16001 0.16046 Eigenvalues --- 0.19606 0.20465 0.21940 0.22018 0.22748 Eigenvalues --- 0.24316 0.25567 0.27899 0.33651 0.33687 Eigenvalues --- 0.33700 0.33852 0.35727 0.36395 0.37501 Eigenvalues --- 0.37871 0.39823 0.40280 0.41231 0.42536 Eigenvalues --- 0.44709 0.48468 0.54123 0.57351 0.61157 Eigenvalues --- 1.51751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-3.80682065D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01430 -0.01430 Iteration 1 RMS(Cart)= 0.01092895 RMS(Int)= 0.00007345 Iteration 2 RMS(Cart)= 0.00008663 RMS(Int)= 0.00002553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80748 -0.00032 0.00004 0.00544 0.00548 2.81296 R2 3.46739 0.00154 0.00003 -0.00212 -0.00209 3.46530 R3 2.10713 0.00057 -0.00006 0.00572 0.00566 2.11278 R4 2.07819 0.00258 0.00002 0.00435 0.00437 2.08255 R5 2.66019 -0.00097 0.00000 0.00262 0.00262 2.66281 R6 2.66226 -0.00076 0.00002 -0.00102 -0.00101 2.66125 R7 2.83393 0.00195 -0.00006 -0.00008 -0.00013 2.83380 R8 2.65298 -0.00028 0.00000 0.00002 0.00002 2.65300 R9 2.71183 -0.00073 -0.00004 -0.00802 -0.00809 2.70374 R10 2.09393 0.00076 -0.00002 0.00293 0.00291 2.09684 R11 2.09066 0.00031 0.00003 0.00070 0.00073 2.09139 R12 2.05613 0.00020 0.00001 -0.00028 -0.00027 2.05586 R13 2.63248 0.00074 0.00000 -0.00042 -0.00041 2.63207 R14 2.63279 0.00111 0.00001 -0.00088 -0.00087 2.63193 R15 2.05830 0.00018 0.00000 -0.00008 -0.00008 2.05822 R16 2.64697 -0.00012 -0.00001 -0.00083 -0.00083 2.64613 R17 2.05655 0.00013 0.00000 -0.00009 -0.00009 2.05646 R18 2.05824 0.00009 0.00000 -0.00034 -0.00033 2.05790 R19 3.15515 0.00144 -0.00002 0.02300 0.02298 3.17813 R20 2.76983 0.00035 0.00000 -0.00031 -0.00031 2.76952 A1 2.00160 0.00025 0.00007 0.00218 0.00216 2.00375 A2 1.89380 0.00056 0.00015 0.00034 0.00050 1.89430 A3 1.96432 -0.00056 -0.00014 -0.00948 -0.00958 1.95474 A4 1.87838 0.00028 0.00009 0.00126 0.00139 1.87977 A5 1.88154 -0.00033 -0.00018 0.00430 0.00413 1.88567 A6 1.83514 -0.00020 0.00001 0.00178 0.00178 1.83692 A7 2.12364 -0.00030 0.00020 0.00001 0.00016 2.12380 A8 2.08023 -0.00020 -0.00015 -0.00078 -0.00091 2.07933 A9 2.07868 0.00050 -0.00004 0.00099 0.00095 2.07963 A10 2.09967 -0.00008 0.00009 0.00456 0.00462 2.10429 A11 2.09452 -0.00024 0.00001 -0.00164 -0.00163 2.09289 A12 2.08808 0.00033 -0.00009 -0.00277 -0.00283 2.08525 A13 1.90796 0.00050 -0.00007 0.00602 0.00590 1.91385 A14 1.97151 -0.00005 0.00000 -0.00219 -0.00219 1.96932 A15 1.96816 -0.00016 -0.00003 0.00041 0.00035 1.96851 A16 1.78105 -0.00018 0.00000 0.00339 0.00343 1.78448 A17 1.90968 0.00040 0.00004 0.00402 0.00402 1.91370 A18 1.91580 -0.00048 0.00006 -0.01094 -0.01090 1.90490 A19 2.09056 -0.00006 -0.00001 -0.00069 -0.00070 2.08985 A20 2.10193 0.00022 0.00004 -0.00040 -0.00037 2.10157 A21 2.09068 -0.00015 -0.00003 0.00110 0.00108 2.09175 A22 2.10002 0.00028 0.00002 0.00044 0.00045 2.10047 A23 2.09047 -0.00007 0.00000 -0.00045 -0.00045 2.09002 A24 2.09269 -0.00021 -0.00002 0.00002 0.00000 2.09269 A25 2.09204 -0.00035 -0.00002 0.00069 0.00067 2.09271 A26 2.09746 0.00013 -0.00001 0.00080 0.00079 2.09826 A27 2.09366 0.00022 0.00002 -0.00148 -0.00146 2.09220 A28 2.09808 -0.00040 -0.00001 0.00015 0.00014 2.09822 A29 2.09426 0.00012 -0.00001 0.00111 0.00109 2.09536 A30 2.09084 0.00028 0.00002 -0.00126 -0.00124 2.08960 A31 1.77766 -0.00004 0.00006 0.00231 0.00227 1.77994 A32 1.80554 -0.00057 0.00000 0.00636 0.00637 1.81191 A33 1.91016 0.00028 -0.00014 -0.00453 -0.00464 1.90552 A34 2.09705 -0.00099 -0.00011 0.00433 0.00410 2.10114 D1 -0.62069 -0.00053 0.00099 0.00934 0.01031 -0.61038 D2 2.55957 -0.00021 0.00099 0.00247 0.00343 2.56300 D3 1.47973 0.00040 0.00126 0.01264 0.01388 1.49361 D4 -1.62319 0.00072 0.00126 0.00577 0.00700 -1.61620 D5 -2.78007 0.00018 0.00130 0.00959 0.01089 -2.76917 D6 0.40020 0.00051 0.00129 0.00272 0.00401 0.40421 D7 0.26340 0.00069 -0.00121 0.01099 0.00976 0.27315 D8 2.24563 0.00079 -0.00134 0.00903 0.00768 2.25331 D9 -1.84553 -0.00039 -0.00152 0.00824 0.00671 -1.83882 D10 0.13670 -0.00029 -0.00164 0.00628 0.00464 0.14133 D11 2.46628 -0.00013 -0.00149 0.00350 0.00198 2.46826 D12 -1.83468 -0.00003 -0.00162 0.00154 -0.00010 -1.83477 D13 0.13321 0.00010 -0.00025 -0.01619 -0.01648 0.11673 D14 -3.05438 0.00028 -0.00009 -0.01234 -0.01246 -3.06684 D15 -3.04702 -0.00024 -0.00024 -0.00936 -0.00963 -3.05666 D16 0.04858 -0.00006 -0.00008 -0.00552 -0.00562 0.04296 D17 -0.06981 -0.00010 0.00010 0.00988 0.00999 -0.05982 D18 3.06461 -0.00026 0.00008 0.01105 0.01115 3.07575 D19 3.10944 0.00023 0.00009 0.00321 0.00330 3.11275 D20 -0.03932 0.00007 0.00007 0.00438 0.00445 -0.03487 D21 0.72877 0.00098 -0.00012 0.00406 0.00390 0.73267 D22 2.69878 0.00105 -0.00016 0.01063 0.01045 2.70923 D23 -1.39963 0.00022 -0.00010 -0.00565 -0.00574 -1.40537 D24 -2.36700 0.00082 -0.00028 0.00020 -0.00013 -2.36713 D25 -0.39699 0.00088 -0.00032 0.00677 0.00642 -0.39057 D26 1.78779 0.00006 -0.00026 -0.00950 -0.00977 1.77802 D27 -0.02111 -0.00001 0.00003 0.00286 0.00290 -0.01821 D28 3.12344 0.00005 0.00004 0.00217 0.00221 3.12565 D29 3.07480 0.00016 0.00019 0.00687 0.00707 3.08187 D30 -0.06384 0.00022 0.00020 0.00618 0.00638 -0.05746 D31 -1.10181 -0.00013 -0.00035 0.02298 0.02265 -1.07915 D32 3.08991 -0.00020 -0.00032 0.02103 0.02069 3.11060 D33 1.06140 0.00027 -0.00041 0.03013 0.02973 1.09113 D34 0.00228 -0.00004 0.00000 -0.00056 -0.00056 0.00172 D35 -3.13697 0.00003 0.00001 -0.00050 -0.00050 -3.13748 D36 3.13670 -0.00020 -0.00002 0.00060 0.00059 3.13729 D37 -0.00255 -0.00013 -0.00002 0.00065 0.00064 -0.00191 D38 -0.01635 0.00007 0.00004 0.00105 0.00108 -0.01527 D39 3.13247 0.00005 0.00003 -0.00017 -0.00015 3.13232 D40 3.12228 0.00001 0.00003 0.00175 0.00177 3.12406 D41 -0.01208 -0.00002 0.00001 0.00053 0.00054 -0.01154 D42 0.02582 -0.00006 -0.00005 -0.00217 -0.00223 0.02358 D43 -3.11811 -0.00013 -0.00006 -0.00223 -0.00229 -3.12040 D44 -3.12299 -0.00003 -0.00004 -0.00095 -0.00099 -3.12399 D45 0.01626 -0.00010 -0.00005 -0.00100 -0.00105 0.01522 D46 0.58220 -0.00047 0.00096 -0.02577 -0.02485 0.55736 D47 -1.32079 0.00009 0.00098 -0.03233 -0.03135 -1.35215 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.039495 0.001800 NO RMS Displacement 0.010939 0.001200 NO Predicted change in Energy=-4.732435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.950248 -0.295495 -0.301408 2 6 0 -5.306956 1.029033 -0.083255 3 6 0 -6.042948 2.228909 -0.147865 4 6 0 -7.535250 2.201320 -0.292823 5 1 0 -3.347529 0.165245 0.235041 6 6 0 -3.920432 1.086744 0.156437 7 6 0 -5.383459 3.462226 -0.025570 8 6 0 -4.006856 3.506645 0.181208 9 6 0 -3.277904 2.315687 0.286165 10 1 0 -5.952887 4.388386 -0.090831 11 1 0 -3.496468 4.463921 0.267092 12 1 0 -2.204806 2.353618 0.467633 13 16 0 -7.669462 -0.427938 0.322641 14 8 0 -8.082320 1.185922 0.553792 15 8 0 -8.417224 -0.957090 -0.821359 16 1 0 -5.970154 -0.504383 -1.399576 17 1 0 -5.362919 -1.117254 0.139329 18 1 0 -8.022644 3.119348 0.095618 19 1 0 -7.861451 2.031125 -1.336586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488553 0.000000 3 C 2.530767 1.409099 0.000000 4 C 2.957430 2.526553 1.499580 0.000000 5 H 2.697073 2.164901 3.416227 4.686283 0.000000 6 C 2.498071 1.408272 2.429447 3.809334 1.087914 7 C 3.810223 2.435078 1.403906 2.508289 3.883686 8 C 4.297203 2.810472 2.426225 3.791852 3.406254 9 C 3.782186 2.430843 2.800246 4.298058 2.152176 10 H 4.688613 3.420897 2.162107 2.707016 4.972827 11 H 5.384818 3.898597 3.413507 4.663114 4.301375 12 H 4.651619 3.417797 3.889180 5.386569 2.479696 13 S 1.833760 2.805166 3.150517 2.703665 4.363329 14 O 2.733440 2.851857 2.395659 1.430760 4.854032 15 O 2.606536 3.763410 4.030058 3.321563 5.298813 16 H 1.118035 2.126946 3.007152 3.315910 3.162046 17 H 1.102040 2.158524 3.426620 3.989826 2.390766 18 H 4.014176 3.431672 2.184345 1.109601 5.531985 19 H 3.183937 3.016699 2.181543 1.106714 5.130986 6 7 8 9 10 6 C 0.000000 7 C 2.795799 0.000000 8 C 2.421570 1.392755 0.000000 9 C 1.392829 2.417663 1.400274 0.000000 10 H 3.884952 1.089164 2.153720 3.404958 0.000000 11 H 3.405483 2.156335 1.088233 2.159408 2.483507 12 H 2.155269 3.402367 2.158448 1.088995 4.301195 13 S 4.046864 4.525531 5.377325 5.178281 5.129773 14 O 4.181990 3.577858 4.704676 4.942712 3.899461 15 O 5.035323 5.419166 6.354637 6.192761 5.931336 16 H 3.025594 4.238642 4.737273 4.247673 5.064810 17 H 2.634136 4.582494 4.818828 4.019196 5.541941 18 H 4.578572 2.664122 4.035328 4.816091 2.434977 19 H 4.318866 3.147580 4.397586 4.870647 3.278903 11 12 13 14 15 11 H 0.000000 12 H 2.482335 0.000000 13 S 6.430183 6.133559 0.000000 14 O 5.644246 5.993005 1.681793 0.000000 15 O 7.401751 7.156565 1.465566 2.568210 0.000000 16 H 5.794907 5.082566 2.420645 3.336768 2.554883 17 H 5.886381 4.704085 2.414311 3.587693 3.205830 18 H 4.724780 5.879794 3.572046 1.987868 4.196890 19 H 5.248177 5.946162 2.972690 2.082470 3.082819 16 17 18 19 16 H 0.000000 17 H 1.764249 0.000000 18 H 4.424900 5.002484 0.000000 19 H 3.163822 4.281738 1.805941 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733190 -1.303588 0.260725 2 6 0 -0.604109 -0.666665 0.113247 3 6 0 -0.771075 0.730379 0.190389 4 6 0 0.420164 1.637188 0.276337 5 1 0 -1.615534 -2.561419 -0.158270 6 6 0 -1.736274 -1.483804 -0.070378 7 6 0 -2.059397 1.285570 0.136139 8 6 0 -3.173844 0.464112 -0.015455 9 6 0 -3.009002 -0.921461 -0.132858 10 1 0 -2.186439 2.364706 0.211001 11 1 0 -4.172178 0.895945 -0.048594 12 1 0 -3.880846 -1.559166 -0.271168 13 16 0 2.127219 -0.335531 -0.433698 14 8 0 1.435082 1.185227 -0.625188 15 8 0 3.099767 -0.287407 0.661619 16 1 0 0.935343 -1.457680 1.349483 17 1 0 0.761946 -2.311131 -0.184834 18 1 0 0.210588 2.660135 -0.098991 19 1 0 0.834903 1.704164 1.300213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114787 0.6869702 0.5654773 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 340.9389899428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001085 -0.000067 -0.000295 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785637498656E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 0.000250392 0.004821003 -0.004685600 2 6 -0.001716689 0.000114655 0.001277017 3 6 0.003015904 -0.001026891 0.000433852 4 6 -0.000966431 -0.002283747 -0.000517385 5 1 0.000343034 -0.000160766 -0.000198756 6 6 -0.001744363 -0.000750128 -0.000453997 7 6 -0.001314199 -0.001131242 -0.000082474 8 6 0.001551219 0.000418095 0.000072604 9 6 0.000829099 0.000743318 0.000076417 10 1 -0.000067848 0.000265028 0.000159940 11 1 -0.000055721 0.000283756 0.000120247 12 1 0.000238702 -0.000207694 -0.000030280 13 16 -0.001543649 0.002705841 0.001307686 14 8 -0.000169901 -0.001850509 0.001145430 15 8 0.000729335 -0.000063055 -0.000063283 16 1 0.000649379 -0.000609821 0.001242941 17 1 0.000136542 -0.001354636 0.000912660 18 1 -0.000308226 0.000446193 -0.000466577 19 1 0.000143421 -0.000359400 -0.000250439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821003 RMS 0.001325956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026161 RMS 0.000721897 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 26 27 28 DE= 1.42D-05 DEPred=-4.73D-05 R=-3.00D-01 Trust test=-3.00D-01 RLast= 8.06D-02 DXMaxT set to 5.36D-01 ITU= -1 1 0 -1 0 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 --- 0.00082 0.00648 0.01474 0.01866 0.02001 Eigenvalues --- 0.02021 0.02127 0.02156 0.02199 0.02277 Eigenvalues --- 0.02436 0.04032 0.06176 0.06240 0.06787 Eigenvalues --- 0.09777 0.10762 0.11791 0.12296 0.12555 Eigenvalues --- 0.13355 0.15653 0.15998 0.16000 0.16048 Eigenvalues --- 0.19404 0.21787 0.21999 0.22651 0.23102 Eigenvalues --- 0.24533 0.25780 0.29196 0.33651 0.33687 Eigenvalues --- 0.33700 0.33836 0.35741 0.37315 0.37690 Eigenvalues --- 0.38686 0.39838 0.40545 0.41621 0.42539 Eigenvalues --- 0.44739 0.48468 0.54851 0.57288 0.61642 Eigenvalues --- 1.44970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-6.29280556D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43495 0.75925 -0.19421 Iteration 1 RMS(Cart)= 0.00779333 RMS(Int)= 0.00005556 Iteration 2 RMS(Cart)= 0.00005193 RMS(Int)= 0.00003486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81296 -0.00236 -0.00251 -0.00011 -0.00266 2.81030 R2 3.46530 0.00072 0.00154 0.00040 0.00192 3.46722 R3 2.11278 -0.00112 -0.00405 -0.00067 -0.00472 2.10806 R4 2.08255 0.00145 -0.00224 -0.00083 -0.00307 2.07948 R5 2.66281 -0.00276 -0.00153 -0.00024 -0.00181 2.66100 R6 2.66125 -0.00055 0.00081 -0.00013 0.00067 2.66192 R7 2.83380 0.00188 -0.00079 0.00004 -0.00074 2.83305 R8 2.65300 -0.00014 0.00003 0.00035 0.00037 2.65337 R9 2.70374 0.00008 0.00399 -0.00043 0.00360 2.70734 R10 2.09684 0.00034 -0.00191 0.00008 -0.00183 2.09501 R11 2.09139 0.00025 -0.00001 -0.00016 -0.00017 2.09122 R12 2.05586 0.00030 0.00024 -0.00001 0.00023 2.05609 R13 2.63207 0.00105 0.00029 -0.00001 0.00029 2.63236 R14 2.63193 0.00163 0.00057 0.00009 0.00067 2.63259 R15 2.05822 0.00025 0.00010 0.00000 0.00010 2.05832 R16 2.64613 0.00018 0.00030 0.00025 0.00057 2.64670 R17 2.05646 0.00023 0.00007 0.00007 0.00014 2.05660 R18 2.05790 0.00022 0.00022 0.00005 0.00028 2.05818 R19 3.17813 -0.00303 -0.01321 0.00243 -0.01075 3.16737 R20 2.76952 -0.00030 0.00014 0.00002 0.00016 2.76968 A1 2.00375 0.00050 -0.00031 -0.00555 -0.00605 1.99770 A2 1.89430 0.00035 0.00181 0.00244 0.00429 1.89860 A3 1.95474 0.00001 0.00356 0.00030 0.00389 1.95862 A4 1.87977 0.00033 0.00046 0.00304 0.00352 1.88329 A5 1.88567 -0.00098 -0.00478 0.00036 -0.00435 1.88132 A6 1.83692 -0.00024 -0.00081 -0.00003 -0.00083 1.83609 A7 2.12380 -0.00034 0.00257 -0.00218 0.00027 2.12407 A8 2.07933 -0.00032 -0.00157 0.00167 0.00019 2.07952 A9 2.07963 0.00065 -0.00112 0.00042 -0.00067 2.07896 A10 2.10429 -0.00072 -0.00137 -0.00204 -0.00351 2.10078 A11 2.09289 0.00007 0.00104 -0.00010 0.00095 2.09384 A12 2.08525 0.00065 0.00034 0.00207 0.00249 2.08773 A13 1.91385 0.00096 -0.00427 -0.00351 -0.00780 1.90605 A14 1.96932 -0.00010 0.00127 0.00119 0.00248 1.97180 A15 1.96851 -0.00036 -0.00063 0.00095 0.00031 1.96883 A16 1.78448 -0.00060 -0.00188 0.00015 -0.00172 1.78276 A17 1.91370 0.00013 -0.00177 0.00132 -0.00044 1.91326 A18 1.90490 -0.00002 0.00698 -0.00017 0.00681 1.91171 A19 2.08985 0.00002 0.00023 0.00011 0.00035 2.09020 A20 2.10157 0.00030 0.00079 -0.00027 0.00050 2.10207 A21 2.09175 -0.00033 -0.00102 0.00016 -0.00085 2.09090 A22 2.10047 0.00028 0.00007 -0.00021 -0.00015 2.10032 A23 2.09002 -0.00003 0.00021 0.00004 0.00026 2.09027 A24 2.09269 -0.00025 -0.00029 0.00017 -0.00011 2.09259 A25 2.09271 -0.00065 -0.00062 0.00009 -0.00053 2.09218 A26 2.09826 0.00015 -0.00054 0.00006 -0.00048 2.09777 A27 2.09220 0.00050 0.00116 -0.00014 0.00102 2.09322 A28 2.09822 -0.00064 -0.00023 0.00006 -0.00018 2.09805 A29 2.09536 0.00010 -0.00076 0.00002 -0.00073 2.09462 A30 2.08960 0.00054 0.00099 -0.00008 0.00091 2.09052 A31 1.77994 0.00043 -0.00042 -0.00095 -0.00150 1.77843 A32 1.81191 -0.00118 -0.00360 -0.00093 -0.00450 1.80741 A33 1.90552 0.00024 0.00073 -0.00254 -0.00179 1.90372 A34 2.10114 -0.00169 -0.00375 0.00047 -0.00331 2.09783 D1 -0.61038 -0.00075 0.00768 -0.02380 -0.01608 -0.62646 D2 2.56300 -0.00029 0.01147 -0.02050 -0.00901 2.55399 D3 1.49361 0.00026 0.00933 -0.02177 -0.01243 1.48118 D4 -1.61620 0.00071 0.01312 -0.01847 -0.00536 -1.62155 D5 -2.76917 0.00018 0.01152 -0.02014 -0.00858 -2.77776 D6 0.40421 0.00064 0.01531 -0.01684 -0.00151 0.40270 D7 0.27315 0.00060 -0.02200 0.02502 0.00303 0.27619 D8 2.25331 0.00061 -0.02256 0.02162 -0.00096 2.25235 D9 -1.83882 -0.00041 -0.02439 0.02328 -0.00108 -1.83990 D10 0.14133 -0.00039 -0.02495 0.01988 -0.00507 0.13627 D11 2.46826 0.00019 -0.02138 0.02164 0.00028 2.46854 D12 -1.83477 0.00020 -0.02194 0.01824 -0.00370 -1.83848 D13 0.11673 0.00028 0.00597 0.00553 0.01148 0.12822 D14 -3.06684 0.00046 0.00583 0.00372 0.00954 -3.05730 D15 -3.05666 -0.00020 0.00217 0.00226 0.00443 -3.05223 D16 0.04296 -0.00001 0.00203 0.00045 0.00248 0.04544 D17 -0.05982 -0.00022 -0.00426 -0.00298 -0.00724 -0.06706 D18 3.07575 -0.00042 -0.00519 -0.00322 -0.00841 3.06734 D19 3.11275 0.00025 -0.00065 0.00028 -0.00037 3.11237 D20 -0.03487 0.00004 -0.00158 0.00004 -0.00154 -0.03641 D21 0.73267 0.00103 -0.00387 0.00860 0.00471 0.73738 D22 2.70923 0.00082 -0.00805 0.00731 -0.00074 2.70849 D23 -1.40537 0.00043 0.00189 0.00879 0.01069 -1.39468 D24 -2.36713 0.00086 -0.00376 0.01046 0.00669 -2.36044 D25 -0.39057 0.00065 -0.00794 0.00917 0.00123 -0.38934 D26 1.77802 0.00026 0.00200 0.01065 0.01266 1.79068 D27 -0.01821 -0.00004 -0.00124 -0.00050 -0.00174 -0.01994 D28 3.12565 0.00005 -0.00068 -0.00006 -0.00073 3.12492 D29 3.08187 0.00011 -0.00139 -0.00240 -0.00381 3.07806 D30 -0.05746 0.00020 -0.00084 -0.00195 -0.00281 -0.06027 D31 -1.07915 -0.00033 -0.01750 -0.00180 -0.01926 -1.09842 D32 3.11060 -0.00032 -0.01604 -0.00166 -0.01769 3.09291 D33 1.09113 -0.00006 -0.02231 -0.00209 -0.02440 1.06673 D34 0.00172 -0.00003 0.00031 -0.00048 -0.00017 0.00155 D35 -3.13748 0.00004 0.00036 -0.00029 0.00006 -3.13741 D36 3.13729 -0.00024 -0.00062 -0.00071 -0.00133 3.13595 D37 -0.00191 -0.00017 -0.00057 -0.00053 -0.00110 -0.00301 D38 -0.01527 0.00007 -0.00009 0.00008 -0.00001 -0.01528 D39 3.13232 0.00007 0.00043 -0.00003 0.00041 3.13273 D40 3.12406 -0.00002 -0.00065 -0.00036 -0.00102 3.12304 D41 -0.01154 -0.00002 -0.00013 -0.00047 -0.00060 -0.01214 D42 0.02358 -0.00006 0.00054 0.00041 0.00095 0.02453 D43 -3.12040 -0.00013 0.00049 0.00023 0.00072 -3.11968 D44 -3.12399 -0.00005 0.00001 0.00052 0.00053 -3.12346 D45 0.01522 -0.00012 -0.00004 0.00034 0.00030 0.01551 D46 0.55736 -0.00050 0.02709 -0.01375 0.01335 0.57071 D47 -1.35215 0.00054 0.03102 -0.01141 0.01964 -1.33250 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.035524 0.001800 NO RMS Displacement 0.007813 0.001200 NO Predicted change in Energy=-6.082640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.949820 -0.292997 -0.309235 2 6 0 -5.308575 1.029402 -0.081941 3 6 0 -6.042703 2.229131 -0.149548 4 6 0 -7.534689 2.197620 -0.292899 5 1 0 -3.349667 0.165385 0.243156 6 6 0 -3.922364 1.086907 0.161654 7 6 0 -5.383004 3.462788 -0.029566 8 6 0 -4.006491 3.507214 0.180170 9 6 0 -3.278806 2.315597 0.290311 10 1 0 -5.951926 4.389095 -0.097960 11 1 0 -3.496326 4.464825 0.264577 12 1 0 -2.206008 2.352010 0.474724 13 16 0 -7.665747 -0.424608 0.326901 14 8 0 -8.069557 1.184291 0.567106 15 8 0 -8.418510 -0.941371 -0.819590 16 1 0 -5.973998 -0.496706 -1.405749 17 1 0 -5.366052 -1.118670 0.124807 18 1 0 -8.025902 3.113727 0.092482 19 1 0 -7.861774 2.012326 -1.333718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487144 0.000000 3 C 2.528885 1.408142 0.000000 4 C 2.952160 2.522859 1.499188 0.000000 5 H 2.697414 2.165534 3.415510 4.683134 0.000000 6 C 2.497288 1.408626 2.428448 3.806468 1.088038 7 C 3.808598 2.435087 1.404104 2.509929 3.883517 8 C 4.296236 2.811348 2.426596 3.793021 3.406348 9 C 3.781341 2.431632 2.800014 4.297277 2.151896 10 H 4.686858 3.420774 2.162486 2.710296 4.972710 11 H 5.383843 3.899545 3.413775 4.664694 4.301994 12 H 4.650461 3.418347 3.889093 5.385901 2.478489 13 S 1.834774 2.799563 3.146999 2.697667 4.357023 14 O 2.728304 2.840470 2.390276 1.432664 4.839471 15 O 2.602937 3.754966 4.018147 3.303303 5.295990 16 H 1.115537 2.127031 3.002157 3.306597 3.169285 17 H 1.100415 2.158764 3.426499 3.984375 2.393452 18 H 4.009647 3.429096 2.184987 1.108631 5.530154 19 H 3.165383 3.008639 2.181349 1.106626 5.124142 6 7 8 9 10 6 C 0.000000 7 C 2.795505 0.000000 8 C 2.421840 1.393108 0.000000 9 C 1.392982 2.417854 1.400574 0.000000 10 H 3.884710 1.089217 2.154017 3.405249 0.000000 11 H 3.406235 2.156421 1.088307 2.160360 2.483373 12 H 2.155082 3.403152 2.159398 1.089142 4.302277 13 S 4.040408 4.522149 5.373165 5.172553 5.127321 14 O 4.168104 3.572833 4.696189 4.930290 3.898390 15 O 5.029124 5.406945 6.344710 6.185166 5.917657 16 H 3.028826 4.233291 4.734722 4.248498 5.057851 17 H 2.636316 4.584090 4.821853 4.022210 5.543316 18 H 4.577315 2.668642 4.039577 4.817787 2.442173 19 H 4.314104 3.154196 4.403380 4.871657 3.289932 11 12 13 14 15 11 H 0.000000 12 H 2.484566 0.000000 13 S 6.426080 6.127006 0.000000 14 O 5.636299 5.979407 1.676102 0.000000 15 O 7.391230 7.149601 1.465653 2.561861 0.000000 16 H 5.791860 5.084203 2.422661 3.333058 2.552831 17 H 5.889892 4.706797 2.410635 3.578855 3.200129 18 H 4.729920 5.881963 3.564334 1.987434 4.174906 19 H 5.256086 5.947566 2.955457 2.083733 3.049362 16 17 18 19 16 H 0.000000 17 H 1.760408 0.000000 18 H 4.414774 4.998903 0.000000 19 H 3.140721 4.261345 1.809439 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733020 -1.302659 0.271534 2 6 0 -0.601355 -0.665364 0.113744 3 6 0 -0.768664 0.730566 0.192799 4 6 0 0.425231 1.633408 0.276800 5 1 0 -1.613694 -2.559519 -0.163531 6 6 0 -1.733800 -1.481875 -0.073618 7 6 0 -2.056863 1.286676 0.139932 8 6 0 -3.171864 0.465887 -0.014432 9 6 0 -3.006735 -0.919600 -0.135944 10 1 0 -2.183565 2.365746 0.217060 11 1 0 -4.169864 0.898736 -0.046828 12 1 0 -3.877907 -1.557847 -0.277114 13 16 0 2.124243 -0.337407 -0.434995 14 8 0 1.428703 1.174154 -0.636796 15 8 0 3.092730 -0.276254 0.663381 16 1 0 0.934678 -1.449322 1.358846 17 1 0 0.766863 -2.311428 -0.166817 18 1 0 0.220803 2.657064 -0.096563 19 1 0 0.849518 1.689642 1.297309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4159110 0.6884259 0.5672645 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 341.1522466246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000936 -0.000110 0.000112 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786315733618E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000584631 0.004504964 -0.003028760 2 6 0.000094881 0.000128856 0.000718260 3 6 0.002881653 0.000050251 0.000293633 4 6 -0.000990033 -0.002816159 0.000102390 5 1 0.000238817 -0.000142031 -0.000198326 6 6 -0.001553601 -0.000592554 -0.000434428 7 6 -0.001054111 -0.001166535 0.000142158 8 6 0.001195896 0.000213064 0.000037660 9 6 0.000602485 0.000699442 0.000107903 10 1 -0.000061339 0.000184541 0.000130919 11 1 -0.000025652 0.000165172 0.000099277 12 1 0.000130617 -0.000112645 -0.000051787 13 16 -0.001164516 0.000945493 0.000658720 14 8 -0.000914193 0.000113262 0.001183840 15 8 0.000217014 -0.000534273 -0.000197936 16 1 0.000475217 -0.000594812 0.000201992 17 1 0.000968293 -0.001858725 0.001149888 18 1 -0.000389676 0.000831531 -0.000728790 19 1 -0.000067121 -0.000018842 -0.000186612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504964 RMS 0.001098234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368870 RMS 0.000585480 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -6.78D-05 DEPred=-6.08D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 9.0113D-01 1.8255D-01 Trust test= 1.12D+00 RLast= 6.08D-02 DXMaxT set to 5.36D-01 ITU= 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00652 0.01471 0.01864 0.01999 Eigenvalues --- 0.02022 0.02128 0.02155 0.02200 0.02277 Eigenvalues --- 0.02414 0.04326 0.06166 0.06401 0.07075 Eigenvalues --- 0.09666 0.10744 0.11903 0.12343 0.12635 Eigenvalues --- 0.13487 0.15662 0.15998 0.16001 0.16049 Eigenvalues --- 0.19457 0.21947 0.22053 0.22648 0.23161 Eigenvalues --- 0.24544 0.25650 0.28981 0.33650 0.33687 Eigenvalues --- 0.33701 0.33825 0.35663 0.37398 0.37706 Eigenvalues --- 0.38682 0.39824 0.40534 0.41497 0.42546 Eigenvalues --- 0.44930 0.48478 0.55418 0.57271 0.61714 Eigenvalues --- 1.02142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-3.93318934D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94244 -0.46858 -0.60146 0.12761 Iteration 1 RMS(Cart)= 0.01378048 RMS(Int)= 0.00010925 Iteration 2 RMS(Cart)= 0.00013854 RMS(Int)= 0.00002208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81030 -0.00125 -0.00030 -0.00047 -0.00077 2.80952 R2 3.46722 0.00124 0.00058 0.00166 0.00223 3.46945 R3 2.10806 -0.00010 -0.00121 -0.00236 -0.00357 2.10449 R4 2.07948 0.00236 -0.00098 0.00109 0.00011 2.07959 R5 2.66100 -0.00167 -0.00043 -0.00001 -0.00045 2.66055 R6 2.66192 -0.00072 0.00000 -0.00035 -0.00036 2.66156 R7 2.83305 0.00237 -0.00019 0.00121 0.00103 2.83408 R8 2.65337 -0.00043 0.00033 -0.00061 -0.00029 2.65309 R9 2.70734 0.00009 -0.00006 0.00011 0.00005 2.70739 R10 2.09501 0.00061 -0.00017 -0.00004 -0.00021 2.09480 R11 2.09122 0.00020 -0.00008 -0.00021 -0.00029 2.09093 R12 2.05609 0.00023 0.00003 0.00015 0.00019 2.05628 R13 2.63236 0.00082 0.00004 0.00039 0.00044 2.63279 R14 2.63259 0.00122 0.00017 0.00040 0.00057 2.63316 R15 2.05832 0.00018 0.00002 0.00002 0.00004 2.05836 R16 2.64670 0.00000 0.00025 -0.00015 0.00011 2.64681 R17 2.05660 0.00014 0.00008 0.00005 0.00013 2.05673 R18 2.05818 0.00012 0.00008 0.00005 0.00013 2.05831 R19 3.16737 -0.00078 0.00090 -0.00030 0.00060 3.16798 R20 2.76968 0.00023 0.00003 -0.00030 -0.00027 2.76942 A1 1.99770 0.00086 -0.00528 -0.00112 -0.00645 1.99125 A2 1.89860 0.00017 0.00291 0.00280 0.00573 1.90433 A3 1.95862 -0.00035 0.00034 -0.00076 -0.00043 1.95820 A4 1.88329 0.00000 0.00315 0.00086 0.00406 1.88734 A5 1.88132 -0.00062 -0.00054 -0.00107 -0.00159 1.87973 A6 1.83609 -0.00013 -0.00007 -0.00063 -0.00072 1.83537 A7 2.12407 -0.00055 -0.00142 -0.00113 -0.00263 2.12144 A8 2.07952 -0.00006 0.00112 0.00101 0.00218 2.08170 A9 2.07896 0.00059 0.00020 0.00018 0.00039 2.07935 A10 2.10078 -0.00052 -0.00193 -0.00152 -0.00350 2.09728 A11 2.09384 -0.00007 0.00004 0.00000 0.00005 2.09389 A12 2.08773 0.00060 0.00183 0.00151 0.00338 2.09112 A13 1.90605 0.00108 -0.00394 0.00111 -0.00290 1.90315 A14 1.97180 -0.00015 0.00128 0.00044 0.00173 1.97353 A15 1.96883 -0.00030 0.00075 -0.00082 -0.00007 1.96875 A16 1.78276 -0.00038 -0.00003 0.00035 0.00034 1.78310 A17 1.91326 0.00006 0.00116 -0.00041 0.00076 1.91402 A18 1.91171 -0.00029 0.00071 -0.00056 0.00014 1.91185 A19 2.09020 0.00002 0.00010 0.00026 0.00037 2.09057 A20 2.10207 0.00015 -0.00009 -0.00001 -0.00011 2.10195 A21 2.09090 -0.00017 -0.00002 -0.00024 -0.00026 2.09064 A22 2.10032 0.00024 -0.00015 0.00009 -0.00007 2.10025 A23 2.09027 -0.00005 0.00006 0.00003 0.00009 2.09037 A24 2.09259 -0.00018 0.00009 -0.00012 -0.00002 2.09256 A25 2.09218 -0.00042 -0.00003 -0.00001 -0.00003 2.09215 A26 2.09777 0.00012 -0.00002 -0.00025 -0.00027 2.09750 A27 2.09322 0.00030 0.00005 0.00026 0.00031 2.09352 A28 2.09805 -0.00048 0.00000 -0.00016 -0.00016 2.09789 A29 2.09462 0.00012 -0.00008 -0.00017 -0.00026 2.09436 A30 2.09052 0.00036 0.00008 0.00034 0.00041 2.09093 A31 1.77843 0.00016 -0.00091 0.00096 -0.00004 1.77840 A32 1.80741 -0.00061 -0.00122 0.00118 -0.00007 1.80735 A33 1.90372 0.00045 -0.00265 -0.00076 -0.00338 1.90034 A34 2.09783 -0.00158 -0.00024 -0.00089 -0.00116 2.09667 D1 -0.62646 -0.00035 -0.01914 -0.00550 -0.02461 -0.65107 D2 2.55399 -0.00006 -0.01568 -0.00717 -0.02282 2.53118 D3 1.48118 0.00034 -0.01642 -0.00309 -0.01952 1.46165 D4 -1.62155 0.00064 -0.01295 -0.00476 -0.01773 -1.63929 D5 -2.77776 0.00009 -0.01454 -0.00256 -0.01709 -2.79484 D6 0.40270 0.00039 -0.01107 -0.00423 -0.01529 0.38740 D7 0.27619 0.00033 0.01831 0.01085 0.02912 0.30530 D8 2.25235 0.00067 0.01471 0.01076 0.02543 2.27778 D9 -1.83990 -0.00045 0.01569 0.00737 0.02307 -1.81683 D10 0.13627 -0.00011 0.01209 0.00728 0.01938 0.15565 D11 2.46854 0.00001 0.01452 0.00820 0.02271 2.49125 D12 -1.83848 0.00034 0.01092 0.00810 0.01902 -1.81946 D13 0.12822 0.00014 0.00521 -0.00353 0.00169 0.12990 D14 -3.05730 0.00028 0.00388 -0.00387 0.00001 -3.05729 D15 -3.05223 -0.00017 0.00176 -0.00184 -0.00006 -3.05229 D16 0.04544 -0.00003 0.00043 -0.00217 -0.00174 0.04371 D17 -0.06706 -0.00011 -0.00300 0.00300 -0.00001 -0.06707 D18 3.06734 -0.00027 -0.00338 0.00307 -0.00031 3.06703 D19 3.11237 0.00021 0.00041 0.00140 0.00181 3.11418 D20 -0.03641 0.00005 0.00004 0.00147 0.00151 -0.03490 D21 0.73738 0.00088 0.00738 0.00692 0.01431 0.75168 D22 2.70849 0.00099 0.00566 0.00827 0.01392 2.72240 D23 -1.39468 0.00023 0.00824 0.00721 0.01545 -1.37923 D24 -2.36044 0.00076 0.00876 0.00729 0.01606 -2.34438 D25 -0.38934 0.00087 0.00704 0.00864 0.01567 -0.37367 D26 1.79068 0.00011 0.00961 0.00758 0.01721 1.80788 D27 -0.01994 -0.00001 -0.00053 0.00147 0.00094 -0.01900 D28 3.12492 0.00005 -0.00002 0.00112 0.00110 3.12602 D29 3.07806 0.00010 -0.00195 0.00106 -0.00090 3.07716 D30 -0.06027 0.00016 -0.00144 0.00071 -0.00074 -0.06101 D31 -1.09842 -0.00019 -0.00433 0.00201 -0.00231 -1.10073 D32 3.09291 -0.00030 -0.00401 0.00082 -0.00318 3.08974 D33 1.06673 0.00020 -0.00528 0.00146 -0.00383 1.06290 D34 0.00155 -0.00003 -0.00042 -0.00005 -0.00046 0.00109 D35 -3.13741 0.00004 -0.00023 -0.00014 -0.00036 -3.13778 D36 3.13595 -0.00019 -0.00079 0.00003 -0.00076 3.13519 D37 -0.00301 -0.00013 -0.00060 -0.00006 -0.00066 -0.00368 D38 -0.01528 0.00005 0.00016 -0.00003 0.00013 -0.01515 D39 3.13273 0.00005 0.00008 0.00011 0.00020 3.13292 D40 3.12304 -0.00001 -0.00035 0.00033 -0.00003 3.12301 D41 -0.01214 -0.00002 -0.00043 0.00047 0.00004 -0.01210 D42 0.02453 -0.00005 0.00031 -0.00069 -0.00037 0.02416 D43 -3.11968 -0.00011 0.00012 -0.00060 -0.00047 -3.12015 D44 -3.12346 -0.00004 0.00039 -0.00083 -0.00044 -3.12390 D45 0.01551 -0.00011 0.00020 -0.00074 -0.00054 0.01497 D46 0.57071 -0.00038 -0.00776 -0.01014 -0.01797 0.55274 D47 -1.33250 0.00007 -0.00509 -0.01161 -0.01672 -1.34923 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.073914 0.001800 NO RMS Displacement 0.013809 0.001200 NO Predicted change in Energy=-3.078348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.951287 -0.288405 -0.321618 2 6 0 -5.307607 1.031017 -0.086713 3 6 0 -6.041011 2.230910 -0.154255 4 6 0 -7.532934 2.194908 -0.302815 5 1 0 -3.349889 0.165092 0.241387 6 6 0 -3.922359 1.087019 0.161584 7 6 0 -5.381758 3.463947 -0.027411 8 6 0 -4.005792 3.507419 0.188030 9 6 0 -3.278730 2.315227 0.296820 10 1 0 -5.950266 4.390611 -0.094739 11 1 0 -3.496071 4.464846 0.277925 12 1 0 -2.206510 2.350335 0.485215 13 16 0 -7.656325 -0.419954 0.346422 14 8 0 -8.065407 1.190471 0.569070 15 8 0 -8.426498 -0.953489 -0.780476 16 1 0 -5.992127 -0.484259 -1.417146 17 1 0 -5.362792 -1.118557 0.097383 18 1 0 -8.028890 3.113869 0.069141 19 1 0 -7.855663 1.994960 -1.342120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486735 0.000000 3 C 2.526462 1.407902 0.000000 4 C 2.944283 2.520599 1.499733 0.000000 5 H 2.699983 2.165672 3.415593 4.681258 0.000000 6 C 2.498364 1.408439 2.428359 3.805172 1.088136 7 C 3.806714 2.434782 1.403953 2.512741 3.883708 8 C 4.295693 2.811187 2.426675 3.795306 3.406495 9 C 3.782053 2.431591 2.800138 4.297940 2.152027 10 H 4.684513 3.420519 2.162426 2.714635 4.972922 11 H 5.383394 3.899462 3.413791 4.667562 4.302393 12 H 4.651589 3.418260 3.889291 5.386644 2.478316 13 S 1.835956 2.794531 3.144360 2.697079 4.347264 14 O 2.729450 2.839179 2.388282 1.432692 4.836826 15 O 2.603758 3.761257 4.027791 3.307419 5.297866 16 H 1.113646 2.129478 2.994900 3.285384 3.186504 17 H 1.100473 2.158148 3.426694 3.981045 2.391709 18 H 4.005570 3.430444 2.186592 1.108519 5.533354 19 H 3.143537 2.999637 2.181664 1.106475 5.114480 6 7 8 9 10 6 C 0.000000 7 C 2.795595 0.000000 8 C 2.421982 1.393408 0.000000 9 C 1.393213 2.418141 1.400634 0.000000 10 H 3.884821 1.089239 2.154290 3.405531 0.000000 11 H 3.406607 2.156581 1.088376 2.160661 2.483438 12 H 2.155189 3.403691 2.159763 1.089211 4.302881 13 S 4.030836 4.516425 5.364303 5.162075 5.123163 14 O 4.164324 3.567416 4.689767 4.924578 3.892988 15 O 5.033728 5.417683 6.354553 6.192300 5.929702 16 H 3.040598 4.229922 4.738735 4.258793 5.051224 17 H 2.635058 4.584242 4.821755 4.021686 5.543732 18 H 4.580422 2.671926 4.044049 4.822207 2.444914 19 H 4.307709 3.163319 4.410260 4.872064 3.305395 11 12 13 14 15 11 H 0.000000 12 H 2.485376 0.000000 13 S 6.416672 6.115084 0.000000 14 O 5.628954 5.973189 1.676422 0.000000 15 O 7.401870 7.155800 1.465511 2.558950 0.000000 16 H 5.796309 5.097528 2.425667 3.323893 2.559627 17 H 5.889960 4.705925 2.410469 3.585836 3.191266 18 H 4.734467 5.886952 3.564210 1.987643 4.174128 19 H 5.266016 5.947972 2.953425 2.084189 3.055266 16 17 18 19 16 H 0.000000 17 H 1.758464 0.000000 18 H 4.393629 5.002230 0.000000 19 H 3.102405 4.240349 1.809316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733923 -1.296793 0.293783 2 6 0 -0.600837 -0.664444 0.123692 3 6 0 -0.769903 0.731188 0.199942 4 6 0 0.426189 1.631361 0.290778 5 1 0 -1.609262 -2.560443 -0.156312 6 6 0 -1.730797 -1.482551 -0.070190 7 6 0 -2.057899 1.286194 0.135743 8 6 0 -3.171218 0.464045 -0.026055 9 6 0 -3.003982 -0.921599 -0.143510 10 1 0 -2.186082 2.365333 0.209699 11 1 0 -4.169200 0.896347 -0.067401 12 1 0 -3.873297 -1.561288 -0.290042 13 16 0 2.116368 -0.338557 -0.441990 14 8 0 1.424465 1.176700 -0.630814 15 8 0 3.104894 -0.277267 0.638187 16 1 0 0.940794 -1.425012 1.380509 17 1 0 0.769412 -2.312718 -0.127735 18 1 0 0.224730 2.659451 -0.071521 19 1 0 0.853277 1.675370 1.310555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187574 0.6888031 0.5676140 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 341.1830090294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000378 -0.000206 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786993038474E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767143 0.004301065 -0.001560479 2 6 0.000543184 0.000020101 0.000203117 3 6 0.002481248 0.000401769 0.000319045 4 6 -0.000659852 -0.002554031 0.000201611 5 1 0.000185235 -0.000108371 -0.000183003 6 6 -0.001394580 -0.000546996 -0.000387699 7 6 -0.001053096 -0.001130050 0.000153101 8 6 0.001052007 0.000111535 0.000033158 9 6 0.000466231 0.000673414 0.000094787 10 1 -0.000056691 0.000161878 0.000120741 11 1 -0.000031190 0.000109535 0.000089190 12 1 0.000076905 -0.000082509 -0.000062004 13 16 -0.001171701 0.000857111 0.000241149 14 8 -0.000869423 0.000158480 0.001276520 15 8 0.000205317 -0.000755526 -0.000217589 16 1 0.000345572 -0.000476012 -0.000397053 17 1 0.001038658 -0.001986508 0.001026960 18 1 -0.000288330 0.000839603 -0.000745914 19 1 -0.000102352 0.000005514 -0.000205638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004301065 RMS 0.000984623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002444991 RMS 0.000540369 Search for a local minimum. Step number 30 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 26 27 28 29 30 DE= -6.77D-05 DEPred=-3.08D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 9.0113D-01 2.6648D-01 Trust test= 2.20D+00 RLast= 8.88D-02 DXMaxT set to 5.36D-01 ITU= 1 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00633 0.01096 0.01854 0.01985 Eigenvalues --- 0.02021 0.02127 0.02155 0.02196 0.02217 Eigenvalues --- 0.02304 0.04268 0.06072 0.06314 0.07868 Eigenvalues --- 0.09509 0.10714 0.11826 0.12186 0.12714 Eigenvalues --- 0.13582 0.15662 0.15998 0.16002 0.16048 Eigenvalues --- 0.19103 0.21976 0.22350 0.22575 0.23689 Eigenvalues --- 0.24692 0.26178 0.29393 0.33652 0.33687 Eigenvalues --- 0.33708 0.33792 0.35368 0.37359 0.37684 Eigenvalues --- 0.38705 0.39879 0.40547 0.41486 0.43008 Eigenvalues --- 0.44390 0.48483 0.54607 0.56610 0.61334 Eigenvalues --- 0.69852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.38805421D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.68089 -4.63356 0.69967 0.19110 0.06190 Iteration 1 RMS(Cart)= 0.05876218 RMS(Int)= 0.00200972 Iteration 2 RMS(Cart)= 0.00246981 RMS(Int)= 0.00054834 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00054834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80952 -0.00103 -0.00189 -0.00014 -0.00228 2.80724 R2 3.46945 0.00109 0.00681 0.00068 0.00710 3.47655 R3 2.10449 0.00046 -0.00981 0.00225 -0.00756 2.09692 R4 2.07959 0.00244 0.00215 0.00182 0.00397 2.08357 R5 2.66055 -0.00132 -0.00060 0.00058 -0.00037 2.66018 R6 2.66156 -0.00075 -0.00177 -0.00083 -0.00273 2.65884 R7 2.83408 0.00198 0.00481 -0.00191 0.00308 2.83716 R8 2.65309 -0.00060 -0.00143 -0.00136 -0.00289 2.65020 R9 2.70739 0.00028 -0.00101 0.00065 0.00016 2.70756 R10 2.09480 0.00057 0.00032 -0.00028 0.00004 2.09484 R11 2.09093 0.00022 -0.00121 0.00047 -0.00074 2.09020 R12 2.05628 0.00018 0.00050 -0.00008 0.00042 2.05670 R13 2.63279 0.00071 0.00141 0.00049 0.00200 2.63480 R14 2.63316 0.00103 0.00165 0.00045 0.00223 2.63539 R15 2.05836 0.00016 0.00005 0.00021 0.00026 2.05862 R16 2.64681 -0.00007 0.00014 -0.00023 0.00015 2.64697 R17 2.05673 0.00009 0.00036 -0.00009 0.00027 2.05700 R18 2.05831 0.00006 0.00029 -0.00014 0.00015 2.05846 R19 3.16798 -0.00048 0.00673 -0.00046 0.00642 3.17440 R20 2.76942 0.00033 -0.00105 0.00028 -0.00077 2.76864 A1 1.99125 0.00105 -0.01881 -0.00117 -0.02229 1.96896 A2 1.90433 -0.00001 0.01621 0.00008 0.01702 1.92135 A3 1.95820 -0.00032 -0.00226 0.00229 0.00048 1.95868 A4 1.88734 -0.00017 0.01083 0.00006 0.01128 1.89863 A5 1.87973 -0.00056 -0.00198 -0.00128 -0.00230 1.87743 A6 1.83537 -0.00007 -0.00236 0.00006 -0.00256 1.83280 A7 2.12144 -0.00061 -0.01082 -0.00245 -0.01483 2.10660 A8 2.08170 0.00009 0.00872 0.00252 0.01251 2.09421 A9 2.07935 0.00052 0.00203 0.00003 0.00236 2.08171 A10 2.09728 -0.00047 -0.01110 -0.00232 -0.01467 2.08261 A11 2.09389 -0.00001 -0.00035 0.00107 0.00086 2.09474 A12 2.09112 0.00048 0.01121 0.00138 0.01368 2.10479 A13 1.90315 0.00113 -0.00445 -0.00193 -0.00716 1.89599 A14 1.97353 -0.00025 0.00454 -0.00116 0.00383 1.97736 A15 1.96875 -0.00028 -0.00052 -0.00022 -0.00079 1.96797 A16 1.78310 -0.00026 0.00200 0.00300 0.00530 1.78840 A17 1.91402 -0.00003 0.00205 0.00103 0.00330 1.91732 A18 1.91185 -0.00028 -0.00346 -0.00038 -0.00389 1.90797 A19 2.09057 0.00004 0.00126 0.00049 0.00192 2.09248 A20 2.10195 0.00006 -0.00098 -0.00077 -0.00208 2.09988 A21 2.09064 -0.00010 -0.00028 0.00027 0.00015 2.09079 A22 2.10025 0.00015 -0.00034 -0.00098 -0.00159 2.09866 A23 2.09037 -0.00002 0.00023 0.00068 0.00105 2.09142 A24 2.09256 -0.00013 0.00011 0.00029 0.00054 2.09310 A25 2.09215 -0.00033 0.00029 0.00025 0.00061 2.09275 A26 2.09750 0.00010 -0.00072 -0.00029 -0.00104 2.09645 A27 2.09352 0.00023 0.00043 0.00004 0.00044 2.09396 A28 2.09789 -0.00038 -0.00040 0.00050 0.00015 2.09804 A29 2.09436 0.00010 -0.00048 -0.00034 -0.00084 2.09352 A30 2.09093 0.00028 0.00088 -0.00017 0.00069 2.09162 A31 1.77840 0.00002 0.00045 -0.00091 -0.00338 1.77502 A32 1.80735 -0.00054 0.00243 -0.00293 -0.00004 1.80731 A33 1.90034 0.00063 -0.00896 0.00202 -0.00645 1.89389 A34 2.09667 -0.00147 -0.00170 -0.00146 -0.00451 2.09216 D1 -0.65107 -0.00013 -0.08217 -0.00705 -0.08834 -0.73941 D2 2.53118 0.00007 -0.08054 -0.00987 -0.08971 2.44147 D3 1.46165 0.00035 -0.06901 -0.00770 -0.07668 1.38497 D4 -1.63929 0.00054 -0.06738 -0.01053 -0.07804 -1.71733 D5 -2.79484 0.00007 -0.06311 -0.00624 -0.06880 -2.86364 D6 0.38740 0.00027 -0.06148 -0.00907 -0.07016 0.31724 D7 0.30530 0.00013 0.10707 0.01431 0.12135 0.42665 D8 2.27778 0.00064 0.09837 0.01520 0.11320 2.39097 D9 -1.81683 -0.00042 0.09083 0.01494 0.10631 -1.71052 D10 0.15565 0.00009 0.08212 0.01583 0.09815 0.25380 D11 2.49125 0.00002 0.08928 0.01548 0.10492 2.59617 D12 -1.81946 0.00053 0.08058 0.01637 0.09676 -1.72269 D13 0.12990 0.00005 0.00049 -0.00891 -0.00835 0.12155 D14 -3.05729 0.00017 -0.00550 -0.00576 -0.01132 -3.06860 D15 -3.05229 -0.00016 -0.00098 -0.00603 -0.00677 -3.05906 D16 0.04371 -0.00004 -0.00698 -0.00289 -0.00973 0.03398 D17 -0.06707 -0.00005 0.00391 0.00474 0.00869 -0.05838 D18 3.06703 -0.00018 0.00371 0.00387 0.00755 3.07458 D19 3.11418 0.00017 0.00580 0.00204 0.00776 3.12195 D20 -0.03490 0.00004 0.00560 0.00117 0.00662 -0.02828 D21 0.75168 0.00073 0.04771 0.01528 0.06273 0.81441 D22 2.72240 0.00097 0.04997 0.01712 0.06694 2.78934 D23 -1.37923 0.00015 0.04858 0.01549 0.06413 -1.31510 D24 -2.34438 0.00062 0.05400 0.01215 0.06605 -2.27834 D25 -0.37367 0.00086 0.05625 0.01399 0.07026 -0.30340 D26 1.80788 0.00004 0.05486 0.01236 0.06745 1.87533 D27 -0.01900 0.00001 0.00426 0.00219 0.00640 -0.01260 D28 3.12602 0.00005 0.00401 0.00187 0.00590 3.13192 D29 3.07716 0.00011 -0.00230 0.00522 0.00265 3.07981 D30 -0.06101 0.00015 -0.00255 0.00490 0.00215 -0.05886 D31 -1.10073 -0.00017 0.00560 -0.00447 0.00177 -1.09896 D32 3.08974 -0.00026 0.00131 -0.00384 -0.00217 3.08757 D33 1.06290 0.00020 0.00339 -0.00534 -0.00180 1.06111 D34 0.00109 -0.00001 -0.00140 0.00134 -0.00001 0.00108 D35 -3.13778 0.00004 -0.00129 0.00071 -0.00053 -3.13831 D36 3.13519 -0.00015 -0.00160 0.00047 -0.00114 3.13405 D37 -0.00368 -0.00010 -0.00149 -0.00016 -0.00166 -0.00534 D38 -0.01515 0.00004 0.00005 0.00031 0.00031 -0.01485 D39 3.13292 0.00004 0.00027 0.00006 0.00034 3.13326 D40 3.12301 -0.00001 0.00030 0.00063 0.00081 3.12382 D41 -0.01210 -0.00001 0.00052 0.00038 0.00084 -0.01126 D42 0.02416 -0.00005 -0.00148 -0.00208 -0.00351 0.02065 D43 -3.12015 -0.00010 -0.00160 -0.00145 -0.00299 -3.12315 D44 -3.12390 -0.00005 -0.00170 -0.00182 -0.00354 -3.12745 D45 0.01497 -0.00009 -0.00182 -0.00119 -0.00303 0.01194 D46 0.55274 -0.00027 -0.07673 -0.00956 -0.08654 0.46621 D47 -1.34923 0.00010 -0.07658 -0.00660 -0.08288 -1.43210 Item Value Threshold Converged? Maximum Force 0.002445 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.322844 0.001800 NO RMS Displacement 0.059167 0.001200 NO Predicted change in Energy=-1.143179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.962337 -0.267466 -0.365796 2 6 0 -5.301450 1.037768 -0.108150 3 6 0 -6.033107 2.238721 -0.171640 4 6 0 -7.523133 2.183566 -0.347331 5 1 0 -3.348478 0.163342 0.226042 6 6 0 -3.920441 1.086681 0.156537 7 6 0 -5.378141 3.468578 -0.012693 8 6 0 -4.004253 3.507379 0.223540 9 6 0 -3.278270 2.313394 0.320219 10 1 0 -5.945906 4.396442 -0.071409 11 1 0 -3.496654 4.463367 0.338871 12 1 0 -2.208264 2.344448 0.521907 13 16 0 -7.617317 -0.397829 0.427036 14 8 0 -8.056390 1.217573 0.566641 15 8 0 -8.446754 -1.017407 -0.609634 16 1 0 -6.075666 -0.428221 -1.457870 17 1 0 -5.356431 -1.118487 -0.013216 18 1 0 -8.036017 3.115844 -0.036412 19 1 0 -7.822908 1.928273 -1.380958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485526 0.000000 3 C 2.514693 1.407708 0.000000 4 C 2.905853 2.511162 1.501362 0.000000 5 H 2.714430 2.165735 3.416517 4.673095 0.000000 6 C 2.505172 1.406996 2.428633 3.799531 1.088360 7 C 3.797893 2.433892 1.402424 2.522743 3.886015 8 C 4.293118 2.809220 2.425264 3.802748 3.407732 9 C 3.786248 2.429811 2.799398 4.298994 2.153259 10 H 4.673219 3.420141 2.161807 2.731410 4.975365 11 H 5.381164 3.897671 3.412222 4.677702 4.304057 12 H 4.658667 3.416458 3.888651 5.387884 2.478881 13 S 1.839711 2.776798 3.133614 2.696686 4.310256 14 O 2.731270 2.842071 2.383585 1.432777 4.836512 15 O 2.606568 3.790537 4.076752 3.341872 5.299523 16 H 1.109644 2.137821 2.961213 3.185889 3.259304 17 H 1.102576 2.159044 3.428387 3.963557 2.394202 18 H 3.981887 3.435317 2.190726 1.108541 5.546096 19 H 3.051810 2.961552 2.182250 1.106085 5.071288 6 7 8 9 10 6 C 0.000000 7 C 2.797671 0.000000 8 C 2.423075 1.394589 0.000000 9 C 1.394274 2.419657 1.400714 0.000000 10 H 3.887029 1.089375 2.155794 3.407162 0.000000 11 H 3.408057 2.157126 1.088518 2.161116 2.484279 12 H 2.155696 3.405522 2.160326 1.089291 4.304959 13 S 3.992973 4.489585 5.324124 5.117565 5.101676 14 O 4.158292 3.546219 4.666984 4.908358 3.868651 15 O 5.049923 5.467796 6.395599 6.218689 5.987795 16 H 3.089698 4.214276 4.754665 4.301567 5.021602 17 H 2.636977 4.587116 4.825254 4.025884 5.546649 18 H 4.592679 2.681285 4.059064 4.838106 2.451473 19 H 4.278016 3.197120 4.432845 4.867860 3.365994 11 12 13 14 15 11 H 0.000000 12 H 2.486618 0.000000 13 S 6.373293 6.065224 0.000000 14 O 5.601629 5.955873 1.679821 0.000000 15 O 7.445941 7.176435 1.465103 2.555611 0.000000 16 H 5.814397 5.154028 2.435258 3.275752 2.586253 17 H 5.894050 4.710545 2.413458 3.617070 3.148973 18 H 4.749997 5.905038 3.568752 1.991863 4.192976 19 H 5.301036 5.942922 2.953280 2.086325 3.108240 16 17 18 19 16 H 0.000000 17 H 1.755218 0.000000 18 H 4.292309 5.011016 0.000000 19 H 2.934593 4.151744 1.806528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740042 -1.265835 0.378899 2 6 0 -0.600316 -0.661622 0.166400 3 6 0 -0.777541 0.733563 0.227156 4 6 0 0.425585 1.622835 0.352734 5 1 0 -1.589649 -2.566940 -0.118886 6 6 0 -1.717785 -1.488233 -0.051809 7 6 0 -2.062560 1.283290 0.111750 8 6 0 -3.167111 0.453426 -0.078438 9 6 0 -2.991034 -0.932995 -0.172422 10 1 0 -2.197194 2.362835 0.168265 11 1 0 -4.164492 0.881741 -0.159978 12 1 0 -3.852450 -1.578773 -0.338223 13 16 0 2.083174 -0.338645 -0.470133 14 8 0 1.411351 1.195884 -0.595331 15 8 0 3.155331 -0.297074 0.527504 16 1 0 0.969050 -1.313229 1.463620 17 1 0 0.786108 -2.311186 0.031347 18 1 0 0.231785 2.669065 0.041756 19 1 0 0.856926 1.617766 1.371234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251100 0.6901542 0.5688649 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 341.2372746496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000255 -0.001423 -0.001078 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788555677013E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140756 0.002701988 0.002095100 2 6 0.001051201 -0.000518680 -0.000972896 3 6 0.001039401 0.000740736 0.000225955 4 6 0.000021042 -0.001060869 0.000470456 5 1 0.000039393 0.000007853 -0.000105466 6 6 -0.000857408 -0.000411702 -0.000306394 7 6 -0.000854993 -0.000651033 0.000044961 8 6 0.000802712 -0.000222573 0.000059666 9 6 0.000024209 0.000684469 0.000070216 10 1 0.000011512 0.000085222 0.000109005 11 1 -0.000040473 0.000000861 0.000057641 12 1 -0.000002185 -0.000028661 -0.000079386 13 16 -0.001295118 0.000840834 -0.001036055 14 8 -0.000474140 0.000120518 0.001058790 15 8 0.000338991 -0.001021481 0.000015939 16 1 -0.000001451 -0.000103192 -0.001339226 17 1 0.000603470 -0.001494230 0.000302413 18 1 -0.000087706 0.000441864 -0.000468119 19 1 -0.000177699 -0.000111926 -0.000202602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701988 RMS 0.000742274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581654 RMS 0.000403133 Search for a local minimum. Step number 31 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 26 27 28 29 30 31 DE= -1.56D-04 DEPred=-1.14D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 9.0113D-01 1.1615D+00 Trust test= 1.37D+00 RLast= 3.87D-01 DXMaxT set to 9.01D-01 ITU= 1 1 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00655 0.00828 0.01860 0.01980 Eigenvalues --- 0.02021 0.02126 0.02155 0.02188 0.02207 Eigenvalues --- 0.02305 0.04440 0.06052 0.06307 0.08215 Eigenvalues --- 0.09665 0.10730 0.11790 0.12127 0.12681 Eigenvalues --- 0.13571 0.15666 0.15997 0.16001 0.16049 Eigenvalues --- 0.18796 0.21974 0.22344 0.22573 0.23435 Eigenvalues --- 0.24684 0.26685 0.28793 0.33655 0.33687 Eigenvalues --- 0.33702 0.33785 0.35274 0.37306 0.37651 Eigenvalues --- 0.38607 0.39883 0.40596 0.41485 0.43399 Eigenvalues --- 0.43911 0.48483 0.53187 0.56265 0.60889 Eigenvalues --- 0.63744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.58149906D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84320 1.58422 -2.33020 0.60233 0.30045 Iteration 1 RMS(Cart)= 0.00816740 RMS(Int)= 0.00021631 Iteration 2 RMS(Cart)= 0.00003377 RMS(Int)= 0.00021464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80724 -0.00078 0.00001 -0.00062 -0.00069 2.80655 R2 3.47655 0.00055 0.00097 0.00162 0.00241 3.47896 R3 2.09692 0.00133 -0.00135 0.00093 -0.00042 2.09651 R4 2.08357 0.00158 0.00099 0.00208 0.00307 2.08664 R5 2.66018 -0.00024 0.00025 -0.00001 0.00014 2.66032 R6 2.65884 -0.00068 -0.00038 -0.00053 -0.00096 2.65788 R7 2.83716 0.00092 0.00170 -0.00025 0.00152 2.83869 R8 2.65020 -0.00054 -0.00030 -0.00027 -0.00060 2.64959 R9 2.70756 0.00039 -0.00077 -0.00044 -0.00100 2.70656 R10 2.09484 0.00028 0.00047 0.00001 0.00049 2.09533 R11 2.09020 0.00026 -0.00036 0.00089 0.00053 2.09072 R12 2.05670 0.00001 0.00007 0.00007 0.00013 2.05684 R13 2.63480 0.00042 0.00017 0.00048 0.00068 2.63548 R14 2.63539 0.00059 0.00012 0.00073 0.00089 2.63629 R15 2.05862 0.00006 -0.00005 0.00025 0.00020 2.05882 R16 2.64697 -0.00034 -0.00012 -0.00064 -0.00068 2.64628 R17 2.05700 -0.00001 0.00004 -0.00001 0.00004 2.05704 R18 2.05846 -0.00002 0.00001 -0.00002 -0.00001 2.05845 R19 3.17440 -0.00003 0.00266 -0.00101 0.00168 3.17608 R20 2.76864 0.00023 -0.00032 0.00022 -0.00009 2.76855 A1 1.96896 0.00114 -0.00090 0.00418 0.00237 1.97134 A2 1.92135 -0.00039 0.00149 0.00035 0.00214 1.92349 A3 1.95868 -0.00007 -0.00131 -0.00114 -0.00224 1.95644 A4 1.89863 -0.00050 0.00043 0.00021 0.00075 1.89938 A5 1.87743 -0.00029 0.00078 -0.00441 -0.00322 1.87421 A6 1.83280 0.00002 -0.00040 0.00049 0.00000 1.83280 A7 2.10660 -0.00051 -0.00172 0.00228 0.00003 2.10664 A8 2.09421 0.00026 0.00124 -0.00190 -0.00021 2.09400 A9 2.08171 0.00025 0.00051 -0.00034 0.00027 2.08198 A10 2.08261 -0.00024 -0.00092 0.00082 -0.00051 2.08210 A11 2.09474 0.00002 -0.00043 0.00019 -0.00020 2.09454 A12 2.10479 0.00023 0.00129 -0.00083 0.00083 2.10563 A13 1.89599 0.00099 0.00225 0.00109 0.00311 1.89910 A14 1.97736 -0.00022 0.00028 -0.00020 0.00024 1.97760 A15 1.96797 -0.00019 -0.00037 -0.00115 -0.00156 1.96641 A16 1.78840 -0.00010 0.00017 0.00196 0.00222 1.79062 A17 1.91732 -0.00034 -0.00024 -0.00056 -0.00072 1.91660 A18 1.90797 -0.00013 -0.00206 -0.00084 -0.00291 1.90506 A19 2.09248 0.00005 0.00013 0.00004 0.00022 2.09270 A20 2.09988 -0.00006 -0.00018 0.00052 0.00022 2.10010 A21 2.09079 0.00001 0.00005 -0.00056 -0.00045 2.09034 A22 2.09866 -0.00004 0.00015 0.00019 0.00025 2.09891 A23 2.09142 0.00009 -0.00013 0.00041 0.00033 2.09175 A24 2.09310 -0.00005 -0.00002 -0.00060 -0.00057 2.09253 A25 2.09275 -0.00009 0.00014 -0.00031 -0.00015 2.09260 A26 2.09645 0.00002 -0.00003 -0.00015 -0.00019 2.09626 A27 2.09396 0.00007 -0.00011 0.00046 0.00035 2.09431 A28 2.09804 -0.00008 -0.00013 -0.00006 -0.00018 2.09786 A29 2.09352 0.00001 0.00010 -0.00030 -0.00021 2.09331 A30 2.09162 0.00007 0.00003 0.00036 0.00039 2.09201 A31 1.77502 -0.00005 0.00115 0.00241 0.00235 1.77737 A32 1.80731 -0.00032 0.00206 -0.00209 0.00021 1.80752 A33 1.89389 0.00094 -0.00080 0.00158 0.00096 1.89485 A34 2.09216 -0.00096 0.00081 -0.00388 -0.00366 2.08850 D1 -0.73941 0.00050 -0.00985 0.02030 0.01079 -0.72862 D2 2.44147 0.00044 -0.01140 0.01902 0.00789 2.44936 D3 1.38497 0.00037 -0.00880 0.02371 0.01495 1.39993 D4 -1.71733 0.00030 -0.01034 0.02242 0.01205 -1.70528 D5 -2.86364 0.00010 -0.00913 0.02384 0.01494 -2.84870 D6 0.31724 0.00003 -0.01067 0.02256 0.01204 0.32928 D7 0.42665 -0.00045 0.01687 -0.01848 -0.00153 0.42513 D8 2.39097 0.00045 0.01710 -0.01661 0.00040 2.39137 D9 -1.71052 -0.00035 0.01523 -0.02188 -0.00640 -1.71692 D10 0.25380 0.00055 0.01546 -0.02001 -0.00447 0.24933 D11 2.59617 0.00002 0.01512 -0.02032 -0.00513 2.59104 D12 -1.72269 0.00091 0.01535 -0.01846 -0.00321 -1.72590 D13 0.12155 -0.00012 -0.00170 -0.01155 -0.01322 0.10833 D14 -3.06860 -0.00009 -0.00307 -0.00727 -0.01035 -3.07896 D15 -3.05906 -0.00005 -0.00014 -0.01030 -0.01035 -3.06940 D16 0.03398 -0.00003 -0.00151 -0.00603 -0.00748 0.02650 D17 -0.05838 0.00010 0.00217 0.00597 0.00817 -0.05021 D18 3.07458 0.00004 0.00262 0.00509 0.00772 3.08230 D19 3.12195 0.00006 0.00071 0.00464 0.00531 3.12726 D20 -0.02828 -0.00001 0.00117 0.00376 0.00486 -0.02342 D21 0.81441 0.00017 0.00516 0.00454 0.00959 0.82400 D22 2.78934 0.00054 0.00690 0.00749 0.01435 2.80369 D23 -1.31510 0.00003 0.00408 0.00524 0.00934 -1.30577 D24 -2.27834 0.00015 0.00657 0.00021 0.00673 -2.27160 D25 -0.30340 0.00052 0.00831 0.00316 0.01149 -0.29191 D26 1.87533 0.00001 0.00549 0.00091 0.00648 1.88182 D27 -0.01260 0.00004 0.00104 0.00359 0.00461 -0.00799 D28 3.13192 0.00007 0.00064 0.00376 0.00442 3.13633 D29 3.07981 0.00005 -0.00038 0.00797 0.00748 3.08729 D30 -0.05886 0.00008 -0.00077 0.00814 0.00728 -0.05157 D31 -1.09896 0.00000 0.00701 -0.00542 0.00185 -1.09711 D32 3.08757 -0.00014 0.00555 -0.00669 -0.00100 3.08657 D33 1.06111 0.00019 0.00791 -0.00649 0.00150 1.06261 D34 0.00108 0.00004 -0.00034 0.00097 0.00065 0.00173 D35 -3.13831 0.00005 -0.00034 0.00063 0.00031 -3.13799 D36 3.13405 -0.00002 0.00012 0.00009 0.00020 3.13425 D37 -0.00534 -0.00002 0.00012 -0.00025 -0.00014 -0.00547 D38 -0.01485 0.00000 -0.00018 0.00116 0.00095 -0.01389 D39 3.13326 0.00001 -0.00009 0.00061 0.00053 3.13379 D40 3.12382 -0.00003 0.00022 0.00099 0.00115 3.12497 D41 -0.01126 -0.00001 0.00030 0.00044 0.00072 -0.01054 D42 0.02065 -0.00004 -0.00017 -0.00345 -0.00360 0.01705 D43 -3.12315 -0.00005 -0.00017 -0.00312 -0.00326 -3.12640 D44 -3.12745 -0.00005 -0.00025 -0.00291 -0.00317 -3.13062 D45 0.01194 -0.00006 -0.00025 -0.00257 -0.00283 0.00911 D46 0.46621 0.00014 -0.01667 0.01215 -0.00453 0.46167 D47 -1.43210 0.00020 -0.01919 0.01292 -0.00609 -1.43819 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.031520 0.001800 NO RMS Displacement 0.008169 0.001200 NO Predicted change in Energy=-2.976534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.962997 -0.266904 -0.361197 2 6 0 -5.300691 1.038436 -0.109918 3 6 0 -6.033057 2.239248 -0.169383 4 6 0 -7.523105 2.183191 -0.351387 5 1 0 -3.345418 0.164232 0.209362 6 6 0 -3.918905 1.087282 0.147935 7 6 0 -5.379015 3.468411 -0.004203 8 6 0 -4.004111 3.507382 0.228866 9 6 0 -3.276626 2.313915 0.314841 10 1 0 -5.947543 4.396366 -0.055610 11 1 0 -3.497622 4.463325 0.349503 12 1 0 -2.205577 2.344490 0.510965 13 16 0 -7.621495 -0.394006 0.427764 14 8 0 -8.064085 1.221810 0.562081 15 8 0 -8.447649 -1.019436 -0.607944 16 1 0 -6.071382 -0.437949 -1.451984 17 1 0 -5.358528 -1.116241 0.002817 18 1 0 -8.037308 3.118412 -0.050738 19 1 0 -7.816803 1.924004 -1.386087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485161 0.000000 3 C 2.514458 1.407779 0.000000 4 C 2.904651 2.511551 1.502169 0.000000 5 H 2.713510 2.165472 3.416510 4.673724 0.000000 6 C 2.504265 1.406487 2.428446 3.800078 1.088431 7 C 3.797507 2.433534 1.402105 2.523777 3.885708 8 C 4.293092 2.809197 2.425569 3.804404 3.407478 9 C 3.786059 2.429837 2.799636 4.300411 2.153368 10 H 4.673298 3.420096 2.161808 2.732768 4.975161 11 H 5.381286 3.897691 3.412359 4.679185 4.304069 12 H 4.658138 3.416286 3.888901 5.389413 2.478655 13 S 1.840986 2.779770 3.132689 2.694197 4.317888 14 O 2.735560 2.849834 2.386482 1.432249 4.848578 15 O 2.607813 3.792916 4.079414 3.343265 5.301115 16 H 1.109423 2.138882 2.968824 3.192050 3.248626 17 H 1.104201 2.158399 3.426944 3.961956 2.394762 18 H 3.982401 3.437858 2.191809 1.108798 5.550555 19 H 3.047470 2.956967 2.182086 1.106364 5.063155 6 7 8 9 10 6 C 0.000000 7 C 2.797292 0.000000 8 C 2.422951 1.395062 0.000000 9 C 1.394636 2.419647 1.400354 0.000000 10 H 3.886752 1.089480 2.155956 3.406998 0.000000 11 H 3.408193 2.157452 1.088537 2.161020 2.484092 12 H 2.155889 3.405775 2.160237 1.089286 4.305057 13 S 3.997710 4.487045 5.324082 5.120886 5.097394 14 O 4.167989 3.546477 4.671002 4.916665 3.865113 15 O 5.051647 5.470082 6.398231 6.221113 5.990536 16 H 3.085324 4.223161 4.760724 4.301754 5.033467 17 H 2.636112 4.584703 4.823217 4.024630 5.544293 18 H 4.596324 2.681639 4.061545 4.841999 2.449552 19 H 4.271643 3.199626 4.433033 4.863990 3.372963 11 12 13 14 15 11 H 0.000000 12 H 2.486949 0.000000 13 S 6.372293 6.069469 0.000000 14 O 5.604034 5.965329 1.680711 0.000000 15 O 7.448500 7.178539 1.465055 2.557199 0.000000 16 H 5.821691 5.151658 2.436849 3.283614 2.587890 17 H 5.891920 4.709138 2.413135 3.619295 3.150408 18 H 4.751603 5.909615 3.569165 1.993329 4.195313 19 H 5.302429 5.938138 2.949808 2.085565 3.109230 16 17 18 19 16 H 0.000000 17 H 1.756327 0.000000 18 H 4.298378 5.011089 0.000000 19 H 2.937628 4.149127 1.805101 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738153 -1.268229 0.371523 2 6 0 -0.602422 -0.662751 0.166687 3 6 0 -0.777519 0.732818 0.226442 4 6 0 0.427456 1.619736 0.360325 5 1 0 -1.595364 -2.567473 -0.107850 6 6 0 -1.721162 -1.488076 -0.046541 7 6 0 -2.060959 1.284313 0.105902 8 6 0 -3.167256 0.455679 -0.082968 9 6 0 -2.993905 -0.931224 -0.169226 10 1 0 -2.194058 2.364404 0.157449 11 1 0 -4.163429 0.885977 -0.168962 12 1 0 -3.856381 -1.576625 -0.330905 13 16 0 2.083275 -0.335998 -0.471580 14 8 0 1.415946 1.202132 -0.588270 15 8 0 3.156476 -0.304499 0.525231 16 1 0 0.969555 -1.329399 1.454819 17 1 0 0.782662 -2.310706 0.010246 18 1 0 0.234474 2.670040 0.061908 19 1 0 0.856458 1.605098 1.380022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242836 0.6896980 0.5682961 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 341.1714450983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001139 0.000032 0.000380 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789016801353E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132124 0.001866171 0.002435042 2 6 0.000624909 -0.000433522 -0.000909288 3 6 0.000441997 0.000576777 0.000257911 4 6 0.000245100 -0.000440189 0.000175448 5 1 0.000019655 0.000023798 -0.000042362 6 6 -0.000456562 -0.000304146 -0.000201865 7 6 -0.000707051 -0.000485900 -0.000001364 8 6 0.000501305 -0.000158528 0.000014499 9 6 -0.000004514 0.000475950 0.000054808 10 1 0.000026093 0.000035242 0.000074654 11 1 -0.000055705 -0.000014629 0.000036073 12 1 -0.000008499 -0.000027444 -0.000063215 13 16 -0.001031627 0.000818196 -0.000992629 14 8 0.000044609 -0.000145494 0.000910097 15 8 0.000412243 -0.000870801 0.000013639 16 1 -0.000060102 -0.000010421 -0.001293051 17 1 0.000216230 -0.001025700 0.000008062 18 1 0.000021739 0.000237144 -0.000284031 19 1 -0.000097696 -0.000116504 -0.000192429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002435042 RMS 0.000603913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278808 RMS 0.000302323 Search for a local minimum. Step number 32 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 26 27 28 29 30 31 32 DE= -4.61D-05 DEPred=-2.98D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 1.5155D+00 1.5305D-01 Trust test= 1.55D+00 RLast= 5.10D-02 DXMaxT set to 9.01D-01 ITU= 1 1 1 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00609 0.00801 0.01863 0.01973 Eigenvalues --- 0.02021 0.02122 0.02155 0.02169 0.02203 Eigenvalues --- 0.02303 0.04986 0.05933 0.06375 0.07774 Eigenvalues --- 0.08658 0.10749 0.11590 0.12036 0.12589 Eigenvalues --- 0.13488 0.15696 0.15998 0.16002 0.16046 Eigenvalues --- 0.18741 0.21119 0.21990 0.22573 0.22767 Eigenvalues --- 0.24232 0.24909 0.28527 0.33652 0.33687 Eigenvalues --- 0.33692 0.33793 0.35662 0.37432 0.37533 Eigenvalues --- 0.38512 0.39506 0.40415 0.40634 0.41924 Eigenvalues --- 0.44848 0.46717 0.48502 0.55590 0.57629 Eigenvalues --- 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.29773273D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.62799 -0.94883 -5.02454 5.13865 -0.79326 Iteration 1 RMS(Cart)= 0.02187982 RMS(Int)= 0.00071529 Iteration 2 RMS(Cart)= 0.00037122 RMS(Int)= 0.00066109 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00066109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80655 -0.00061 -0.00142 -0.00058 -0.00177 2.80478 R2 3.47896 0.00004 0.00055 0.00016 0.00119 3.48015 R3 2.09651 0.00128 0.00596 0.00044 0.00641 2.10291 R4 2.08664 0.00091 0.00479 -0.00116 0.00363 2.09027 R5 2.66032 -0.00017 0.00051 0.00012 0.00100 2.66131 R6 2.65788 -0.00038 -0.00134 0.00033 -0.00087 2.65701 R7 2.83869 0.00017 -0.00049 0.00088 0.00021 2.83889 R8 2.64959 -0.00054 -0.00141 -0.00013 -0.00142 2.64817 R9 2.70656 0.00038 0.00112 -0.00059 -0.00010 2.70646 R10 2.09533 0.00011 0.00028 -0.00002 0.00026 2.09559 R11 2.09072 0.00023 0.00147 0.00018 0.00164 2.09237 R12 2.05684 -0.00001 -0.00011 0.00003 -0.00008 2.05675 R13 2.63548 0.00028 0.00081 0.00028 0.00097 2.63645 R14 2.63629 0.00033 0.00104 0.00021 0.00110 2.63738 R15 2.05882 0.00001 0.00040 -0.00032 0.00008 2.05890 R16 2.64628 -0.00021 -0.00105 -0.00011 -0.00143 2.64485 R17 2.05704 -0.00003 -0.00021 0.00001 -0.00021 2.05683 R18 2.05845 -0.00002 -0.00026 0.00018 -0.00008 2.05837 R19 3.17608 -0.00016 -0.00406 0.00112 -0.00305 3.17303 R20 2.76855 0.00013 0.00062 -0.00047 0.00015 2.76871 A1 1.97134 0.00091 0.01196 -0.00004 0.01471 1.98605 A2 1.92349 -0.00039 -0.00646 -0.00035 -0.00779 1.91570 A3 1.95644 0.00008 0.00161 0.00093 0.00223 1.95867 A4 1.89938 -0.00039 -0.00595 0.00060 -0.00582 1.89356 A5 1.87421 -0.00028 -0.00334 0.00037 -0.00400 1.87022 A6 1.83280 0.00000 0.00071 -0.00159 -0.00064 1.83216 A7 2.10664 -0.00039 0.00162 -0.00056 0.00278 2.10942 A8 2.09400 0.00027 -0.00115 0.00031 -0.00227 2.09173 A9 2.08198 0.00013 -0.00019 0.00019 -0.00035 2.08163 A10 2.08210 -0.00015 0.00163 0.00005 0.00310 2.08520 A11 2.09454 0.00011 0.00079 -0.00048 0.00013 2.09467 A12 2.10563 0.00004 -0.00209 0.00040 -0.00294 2.10269 A13 1.89910 0.00065 0.00663 -0.00108 0.00649 1.90560 A14 1.97760 -0.00022 -0.00255 0.00175 -0.00138 1.97622 A15 1.96641 -0.00012 -0.00251 0.00048 -0.00196 1.96445 A16 1.79062 -0.00001 0.00438 -0.00098 0.00301 1.79364 A17 1.91660 -0.00026 -0.00260 -0.00007 -0.00294 1.91367 A18 1.90506 -0.00003 -0.00260 -0.00027 -0.00282 1.90224 A19 2.09270 0.00007 0.00033 0.00017 0.00033 2.09303 A20 2.10010 -0.00010 -0.00017 0.00011 0.00030 2.10040 A21 2.09034 0.00003 -0.00018 -0.00027 -0.00063 2.08972 A22 2.09891 -0.00006 -0.00049 0.00048 0.00029 2.09920 A23 2.09175 0.00008 0.00104 -0.00004 0.00085 2.09260 A24 2.09253 -0.00002 -0.00055 -0.00044 -0.00114 2.09139 A25 2.09260 -0.00004 -0.00011 0.00000 -0.00020 2.09240 A26 2.09626 -0.00002 -0.00021 -0.00027 -0.00043 2.09583 A27 2.09431 0.00006 0.00032 0.00027 0.00063 2.09494 A28 2.09786 -0.00004 0.00035 -0.00027 0.00002 2.09788 A29 2.09331 -0.00001 -0.00037 -0.00013 -0.00047 2.09284 A30 2.09201 0.00005 0.00003 0.00039 0.00045 2.09246 A31 1.77737 -0.00015 0.00049 -0.00066 0.00342 1.78079 A32 1.80752 -0.00035 -0.00296 -0.00002 -0.00363 1.80389 A33 1.89485 0.00086 0.01046 0.00230 0.01224 1.90710 A34 2.08850 -0.00058 -0.00659 -0.00018 -0.00495 2.08355 D1 -0.72862 0.00039 0.05174 -0.00182 0.04880 -0.67982 D2 2.44936 0.00032 0.04392 0.00011 0.04312 2.49248 D3 1.39993 0.00024 0.04725 -0.00134 0.04580 1.44573 D4 -1.70528 0.00016 0.03942 0.00059 0.04012 -1.66516 D5 -2.84870 0.00004 0.04503 -0.00298 0.04142 -2.80729 D6 0.32928 -0.00004 0.03721 -0.00104 0.03573 0.36501 D7 0.42513 -0.00041 -0.04419 0.00103 -0.04327 0.38186 D8 2.39137 0.00035 -0.03372 0.00328 -0.03004 2.36133 D9 -1.71692 -0.00024 -0.03934 0.00108 -0.03900 -1.75591 D10 0.24933 0.00052 -0.02887 0.00333 -0.02577 0.22356 D11 2.59104 0.00009 -0.03556 0.00246 -0.03346 2.55758 D12 -1.72590 0.00085 -0.02509 0.00470 -0.02024 -1.74614 D13 0.10833 -0.00014 -0.02541 0.00083 -0.02468 0.08364 D14 -3.07896 -0.00011 -0.01702 0.00027 -0.01672 -3.09567 D15 -3.06940 -0.00006 -0.01764 -0.00109 -0.01907 -3.08848 D16 0.02650 -0.00003 -0.00926 -0.00165 -0.01111 0.01539 D17 -0.05021 0.00008 0.01349 -0.00182 0.01161 -0.03859 D18 3.08230 0.00006 0.01236 -0.00040 0.01201 3.09431 D19 3.12726 0.00002 0.00576 0.00010 0.00595 3.13321 D20 -0.02342 0.00000 0.00463 0.00152 0.00635 -0.01707 D21 0.82400 0.00005 -0.00021 0.00078 0.00088 0.82488 D22 2.80369 0.00032 0.00776 -0.00012 0.00782 2.81151 D23 -1.30577 0.00000 0.00009 0.00131 0.00134 -1.30443 D24 -2.27160 0.00002 -0.00866 0.00136 -0.00720 -2.27881 D25 -0.29191 0.00029 -0.00069 0.00047 -0.00026 -0.29218 D26 1.88182 -0.00003 -0.00836 0.00190 -0.00675 1.87507 D27 -0.00799 0.00004 0.00639 0.00108 0.00753 -0.00045 D28 3.13633 0.00004 0.00584 0.00105 0.00685 -3.14000 D29 3.08729 0.00007 0.01486 0.00050 0.01574 3.10303 D30 -0.05157 0.00007 0.01431 0.00047 0.01506 -0.03651 D31 -1.09711 -0.00007 -0.00102 -0.00161 -0.00339 -1.10050 D32 3.08657 -0.00011 -0.00333 -0.00260 -0.00640 3.08017 D33 1.06261 0.00004 -0.00150 -0.00177 -0.00347 1.05914 D34 0.00173 0.00003 0.00293 -0.00082 0.00204 0.00377 D35 -3.13799 0.00003 0.00178 -0.00011 0.00159 -3.13640 D36 3.13425 0.00001 0.00182 0.00060 0.00244 3.13669 D37 -0.00547 0.00001 0.00066 0.00131 0.00200 -0.00348 D38 -0.01389 -0.00001 0.00119 -0.00036 0.00091 -0.01298 D39 3.13379 0.00000 0.00055 0.00008 0.00061 3.13440 D40 3.12497 -0.00001 0.00175 -0.00033 0.00159 3.12656 D41 -0.01054 0.00000 0.00111 0.00011 0.00130 -0.00924 D42 0.01705 -0.00003 -0.00586 0.00023 -0.00571 0.01135 D43 -3.12640 -0.00003 -0.00471 -0.00049 -0.00527 -3.13167 D44 -3.13062 -0.00004 -0.00523 -0.00022 -0.00542 -3.13603 D45 0.00911 -0.00004 -0.00407 -0.00093 -0.00498 0.00413 D46 0.46167 0.00019 0.02252 0.00104 0.02377 0.48544 D47 -1.43819 0.00035 0.02206 0.00056 0.02214 -1.41606 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.110068 0.001800 NO RMS Displacement 0.021893 0.001200 NO Predicted change in Energy=-1.086748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.962602 -0.270855 -0.335475 2 6 0 -5.300550 1.037332 -0.104696 3 6 0 -6.034666 2.237959 -0.158509 4 6 0 -7.524321 2.185726 -0.345691 5 1 0 -3.339680 0.166489 0.186525 6 6 0 -3.916043 1.088302 0.135002 7 6 0 -5.381865 3.466818 0.007452 8 6 0 -4.004203 3.507705 0.226976 9 6 0 -3.273550 2.316033 0.297232 10 1 0 -5.951936 4.394417 -0.033052 11 1 0 -3.499314 4.464222 0.348780 12 1 0 -2.199839 2.347503 0.477800 13 16 0 -7.644247 -0.393382 0.405198 14 8 0 -8.078484 1.221498 0.556727 15 8 0 -8.439130 -1.009890 -0.660027 16 1 0 -6.043353 -0.464056 -1.428409 17 1 0 -5.369078 -1.115838 0.061062 18 1 0 -8.035805 3.123232 -0.047018 19 1 0 -7.813251 1.932750 -1.384193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484226 0.000000 3 C 2.516080 1.408307 0.000000 4 C 2.910990 2.514368 1.502277 0.000000 5 H 2.709884 2.165222 3.416575 4.676728 0.000000 6 C 2.501411 1.406027 2.428255 3.801983 1.088388 7 C 3.798033 2.433432 1.401352 2.521116 3.885198 8 C 4.292924 2.809495 2.425620 3.803526 3.406897 9 C 3.784614 2.430092 2.799563 4.301090 2.153409 10 H 4.675076 3.420447 2.161688 2.729186 4.974683 11 H 5.381166 3.897905 3.411979 4.677020 4.303757 12 H 4.655706 3.416175 3.888802 5.390215 2.478084 13 S 1.841614 2.792822 3.135678 2.688868 4.346329 14 O 2.738631 2.861524 2.392060 1.432197 4.868918 15 O 2.604745 3.788165 4.072037 3.338808 5.301406 16 H 1.112812 2.134980 2.985566 3.222869 3.211766 17 H 1.106123 2.160628 3.426248 3.963690 2.403864 18 H 3.987632 3.440338 2.191049 1.108936 5.554319 19 H 3.062775 2.958472 2.181472 1.107233 5.059612 6 7 8 9 10 6 C 0.000000 7 C 2.796828 0.000000 8 C 2.422755 1.395642 0.000000 9 C 1.395148 2.419353 1.399596 0.000000 10 H 3.886322 1.089523 2.155815 3.406247 0.000000 11 H 3.408255 2.157619 1.088427 2.160635 2.483148 12 H 2.156027 3.405787 2.159794 1.089243 4.304539 13 S 4.020933 4.491962 5.338555 5.143499 5.096960 14 O 4.185871 3.551749 4.683508 4.934849 3.864901 15 O 5.049039 5.461988 6.392497 6.217822 5.982120 16 H 3.062599 4.236866 4.761651 4.287019 5.055703 17 H 2.641025 4.582988 4.823646 4.027996 5.541795 18 H 4.598534 2.676642 4.059151 4.842432 2.441028 19 H 4.267233 3.194006 4.425517 4.856230 3.368958 11 12 13 14 15 11 H 0.000000 12 H 2.487123 0.000000 13 S 6.385920 6.095843 0.000000 14 O 5.614918 5.986033 1.679095 0.000000 15 O 7.442135 7.176035 1.465136 2.567031 0.000000 16 H 5.823956 5.129434 2.435153 3.305089 2.574508 17 H 5.892018 4.713012 2.411797 3.612437 3.155378 18 H 4.747069 5.910642 3.567126 1.995725 4.197755 19 H 5.293543 5.928695 2.939621 2.084082 3.094394 16 17 18 19 16 H 0.000000 17 H 1.760111 0.000000 18 H 4.329751 5.009274 0.000000 19 H 2.979795 4.166129 1.804111 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734012 -1.279021 0.328292 2 6 0 -0.606413 -0.666390 0.152589 3 6 0 -0.776343 0.730183 0.216102 4 6 0 0.428966 1.615803 0.356629 5 1 0 -1.610694 -2.567622 -0.102206 6 6 0 -1.730797 -1.487469 -0.043630 7 6 0 -2.057605 1.286339 0.102771 8 6 0 -3.169555 0.461585 -0.073766 9 6 0 -3.003144 -0.925790 -0.153574 10 1 0 -2.186670 2.367129 0.150683 11 1 0 -4.164033 0.896483 -0.154707 12 1 0 -3.869902 -1.568871 -0.300642 13 16 0 2.095833 -0.327108 -0.465966 14 8 0 1.425529 1.207584 -0.587515 15 8 0 3.143793 -0.317288 0.557901 16 1 0 0.961304 -1.382217 1.412746 17 1 0 0.779033 -2.309014 -0.072452 18 1 0 0.234250 2.668576 0.067677 19 1 0 0.854074 1.595454 1.378800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233756 0.6881679 0.5667598 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 341.0580810036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002335 0.000500 0.000776 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789524544876E-01 A.U. after 16 cycles NFock= 15 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 -0.000403302 0.000576366 0.000101428 2 6 -0.000078435 -0.000027909 0.000197558 3 6 0.000033229 -0.000199128 0.000133191 4 6 -0.000038678 -0.000069523 -0.000310131 5 1 0.000014866 -0.000006995 0.000006318 6 6 -0.000137410 -0.000057629 -0.000028756 7 6 -0.000145771 -0.000071301 -0.000036378 8 6 0.000110629 0.000073961 0.000008458 9 6 0.000092783 0.000044292 0.000004921 10 1 0.000008397 0.000022018 0.000016369 11 1 -0.000024277 0.000027620 0.000005036 12 1 0.000017840 -0.000033463 -0.000012503 13 16 -0.000096822 0.000107812 -0.000015969 14 8 0.000473683 -0.000087176 0.000310670 15 8 0.000205675 -0.000182131 -0.000044392 16 1 0.000037932 -0.000131139 -0.000073087 17 1 -0.000111120 -0.000029894 -0.000166417 18 1 -0.000033316 0.000023090 -0.000052550 19 1 0.000074098 0.000021129 -0.000043765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576366 RMS 0.000150998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355780 RMS 0.000095783 Search for a local minimum. Step number 33 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 26 27 28 29 30 31 32 33 DE= -5.08D-05 DEPred=-1.09D-05 R= 4.67D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.5155D+00 4.4370D-01 Trust test= 4.67D+00 RLast= 1.48D-01 DXMaxT set to 9.01D-01 ITU= 1 1 1 1 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.00581 0.00840 0.01861 0.01964 Eigenvalues --- 0.02019 0.02118 0.02153 0.02160 0.02202 Eigenvalues --- 0.02302 0.04217 0.05662 0.06207 0.06766 Eigenvalues --- 0.08369 0.10761 0.11406 0.12083 0.12663 Eigenvalues --- 0.13561 0.15680 0.15997 0.16001 0.16043 Eigenvalues --- 0.18911 0.19806 0.21988 0.22689 0.22721 Eigenvalues --- 0.23702 0.24764 0.28752 0.33651 0.33686 Eigenvalues --- 0.33693 0.33788 0.35468 0.37217 0.37645 Eigenvalues --- 0.38585 0.39207 0.40493 0.40692 0.41958 Eigenvalues --- 0.44630 0.47548 0.48514 0.55867 0.57597 Eigenvalues --- 0.62079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.14893088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45594 -1.60812 1.68125 -0.77000 0.24093 Iteration 1 RMS(Cart)= 0.02098898 RMS(Int)= 0.00027851 Iteration 2 RMS(Cart)= 0.00031944 RMS(Int)= 0.00012932 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80478 -0.00019 -0.00103 -0.00036 -0.00131 2.80347 R2 3.48015 -0.00036 0.00098 -0.00044 0.00050 3.48065 R3 2.10291 0.00009 0.00026 -0.00007 0.00019 2.10310 R4 2.09027 -0.00010 0.00019 -0.00063 -0.00044 2.08983 R5 2.66131 -0.00031 0.00021 0.00022 0.00036 2.66167 R6 2.65701 -0.00004 -0.00064 -0.00062 -0.00128 2.65573 R7 2.83889 -0.00016 -0.00028 0.00032 -0.00007 2.83882 R8 2.64817 -0.00001 -0.00141 0.00061 -0.00083 2.64734 R9 2.70646 0.00010 0.00118 0.00015 0.00146 2.70792 R10 2.09559 0.00002 -0.00037 0.00000 -0.00037 2.09521 R11 2.09237 0.00002 -0.00018 -0.00007 -0.00025 2.09212 R12 2.05675 0.00001 -0.00001 -0.00011 -0.00012 2.05664 R13 2.63645 0.00010 0.00061 0.00011 0.00074 2.63719 R14 2.63738 0.00011 0.00051 0.00032 0.00084 2.63822 R15 2.05890 0.00001 -0.00007 0.00005 -0.00002 2.05888 R16 2.64485 0.00006 0.00019 -0.00029 -0.00007 2.64479 R17 2.05683 0.00001 -0.00003 0.00005 0.00002 2.05685 R18 2.05837 0.00001 0.00002 0.00001 0.00003 2.05840 R19 3.17303 -0.00013 -0.00008 0.00021 0.00013 3.17316 R20 2.76871 0.00000 -0.00017 -0.00019 -0.00035 2.76835 A1 1.98605 0.00018 -0.00627 0.00047 -0.00603 1.98002 A2 1.91570 0.00007 0.00161 0.00069 0.00250 1.91820 A3 1.95867 -0.00003 0.00396 -0.00049 0.00335 1.96202 A4 1.89356 0.00001 0.00148 -0.00014 0.00126 1.89482 A5 1.87022 -0.00016 0.00106 0.00052 0.00179 1.87201 A6 1.83216 -0.00008 -0.00147 -0.00120 -0.00267 1.82949 A7 2.10942 -0.00004 -0.00598 -0.00018 -0.00625 2.10317 A8 2.09173 0.00001 0.00530 0.00011 0.00552 2.09724 A9 2.08163 0.00003 0.00069 0.00007 0.00075 2.08238 A10 2.08520 -0.00006 -0.00492 -0.00029 -0.00549 2.07971 A11 2.09467 0.00005 0.00074 -0.00025 0.00057 2.09524 A12 2.10269 0.00001 0.00412 0.00054 0.00488 2.10758 A13 1.90560 -0.00009 -0.00371 -0.00064 -0.00461 1.90099 A14 1.97622 -0.00001 0.00070 0.00100 0.00186 1.97809 A15 1.96445 0.00000 0.00050 -0.00009 0.00039 1.96483 A16 1.79364 0.00003 0.00154 -0.00039 0.00124 1.79487 A17 1.91367 0.00010 0.00105 0.00012 0.00126 1.91492 A18 1.90224 -0.00001 -0.00003 -0.00004 -0.00008 1.90217 A19 2.09303 -0.00001 0.00082 -0.00022 0.00062 2.09365 A20 2.10040 0.00003 -0.00119 0.00023 -0.00099 2.09941 A21 2.08972 -0.00003 0.00037 -0.00002 0.00037 2.09009 A22 2.09920 0.00001 -0.00097 0.00000 -0.00103 2.09817 A23 2.09260 0.00002 0.00054 0.00028 0.00086 2.09345 A24 2.09139 -0.00003 0.00043 -0.00029 0.00017 2.09156 A25 2.09240 -0.00007 0.00042 -0.00011 0.00030 2.09270 A26 2.09583 0.00000 -0.00046 -0.00001 -0.00048 2.09535 A27 2.09494 0.00007 0.00005 0.00012 0.00017 2.09511 A28 2.09788 -0.00006 0.00033 0.00006 0.00041 2.09829 A29 2.09284 -0.00001 -0.00036 -0.00017 -0.00053 2.09231 A30 2.09246 0.00007 0.00002 0.00011 0.00012 2.09258 A31 1.78079 -0.00020 -0.00293 -0.00088 -0.00435 1.77644 A32 1.80389 -0.00021 -0.00190 0.00009 -0.00156 1.80233 A33 1.90710 0.00022 0.00188 0.00139 0.00320 1.91030 A34 2.08355 0.00005 -0.00015 0.00080 0.00021 2.08375 D1 -0.67982 -0.00018 -0.03100 -0.00086 -0.03156 -0.71138 D2 2.49248 -0.00014 -0.03140 -0.00090 -0.03205 2.46042 D3 1.44573 0.00001 -0.03221 -0.00020 -0.03228 1.41345 D4 -1.66516 0.00005 -0.03261 -0.00024 -0.03277 -1.69793 D5 -2.80729 -0.00007 -0.03061 -0.00153 -0.03196 -2.83925 D6 0.36501 -0.00003 -0.03101 -0.00158 -0.03246 0.33255 D7 0.38186 0.00012 0.03922 0.00125 0.04072 0.42258 D8 2.36133 0.00022 0.03960 0.00248 0.04214 2.40346 D9 -1.75591 -0.00009 0.04028 0.00014 0.04066 -1.71526 D10 0.22356 0.00001 0.04066 0.00136 0.04207 0.26563 D11 2.55758 0.00007 0.04069 0.00133 0.04226 2.59984 D12 -1.74614 0.00018 0.04108 0.00256 0.04368 -1.70246 D13 0.08364 -0.00005 -0.00085 -0.00050 -0.00121 0.08243 D14 -3.09567 0.00000 -0.00169 -0.00046 -0.00211 -3.09778 D15 -3.08848 -0.00008 -0.00034 -0.00046 -0.00064 -3.08912 D16 0.01539 -0.00003 -0.00118 -0.00042 -0.00153 0.01386 D17 -0.03859 -0.00002 0.00048 0.00040 0.00093 -0.03767 D18 3.09431 -0.00001 0.00065 0.00017 0.00085 3.09516 D19 3.13321 0.00002 0.00026 0.00036 0.00057 3.13378 D20 -0.01707 0.00002 0.00043 0.00013 0.00049 -0.01658 D21 0.82488 0.00006 0.01909 0.00043 0.01947 0.84435 D22 2.81151 0.00004 0.01910 0.00012 0.01917 2.83068 D23 -1.30443 0.00000 0.02006 0.00079 0.02086 -1.28357 D24 -2.27881 0.00001 0.02003 0.00041 0.02046 -2.25834 D25 -0.29218 -0.00001 0.02004 0.00010 0.02017 -0.27201 D26 1.87507 -0.00005 0.02100 0.00077 0.02186 1.89693 D27 -0.00045 0.00002 0.00128 0.00016 0.00140 0.00095 D28 -3.14000 0.00000 0.00089 0.00066 0.00155 -3.13845 D29 3.10303 0.00007 0.00018 0.00018 0.00027 3.10330 D30 -0.03651 0.00005 -0.00021 0.00068 0.00041 -0.03611 D31 -1.10050 -0.00014 -0.00218 -0.00030 -0.00228 -1.10278 D32 3.08017 -0.00010 -0.00215 -0.00094 -0.00295 3.07722 D33 1.05914 -0.00014 -0.00334 -0.00075 -0.00402 1.05512 D34 0.00377 0.00000 0.00029 0.00041 0.00072 0.00449 D35 -3.13640 0.00000 0.00017 0.00039 0.00059 -3.13580 D36 3.13669 0.00001 0.00046 0.00019 0.00064 3.13733 D37 -0.00348 0.00000 0.00035 0.00017 0.00052 -0.00296 D38 -0.01298 0.00001 -0.00055 0.00039 -0.00019 -0.01317 D39 3.13440 -0.00001 -0.00019 0.00004 -0.00015 3.13425 D40 3.12656 0.00002 -0.00017 -0.00011 -0.00033 3.12623 D41 -0.00924 0.00001 0.00019 -0.00046 -0.00029 -0.00953 D42 0.01135 -0.00002 -0.00022 -0.00067 -0.00087 0.01047 D43 -3.13167 -0.00002 -0.00011 -0.00066 -0.00075 -3.13242 D44 -3.13603 -0.00001 -0.00059 -0.00032 -0.00091 -3.13695 D45 0.00413 0.00000 -0.00048 -0.00031 -0.00079 0.00335 D46 0.48544 0.00002 -0.02539 -0.00043 -0.02564 0.45980 D47 -1.41606 0.00027 -0.02271 -0.00062 -0.02307 -1.43912 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.110495 0.001800 NO RMS Displacement 0.021047 0.001200 NO Predicted change in Energy=-1.622638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.967892 -0.262591 -0.349572 2 6 0 -5.298496 1.039601 -0.110676 3 6 0 -6.031854 2.240919 -0.164374 4 6 0 -7.520071 2.181818 -0.360449 5 1 0 -3.340242 0.165784 0.187063 6 6 0 -3.915834 1.088037 0.136125 7 6 0 -5.380534 3.468809 0.010615 8 6 0 -4.003564 3.507671 0.237558 9 6 0 -3.273813 2.315396 0.306211 10 1 0 -5.949917 4.396887 -0.028324 11 1 0 -3.499075 4.463497 0.366348 12 1 0 -2.200908 2.345467 0.491818 13 16 0 -7.630998 -0.386041 0.432321 14 8 0 -8.072091 1.229358 0.556879 15 8 0 -8.441216 -1.034670 -0.601555 16 1 0 -6.076643 -0.437711 -1.443226 17 1 0 -5.369316 -1.117726 0.015724 18 1 0 -8.037566 3.121677 -0.080860 19 1 0 -7.801883 1.909785 -1.395944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483531 0.000000 3 C 2.511165 1.408496 0.000000 4 C 2.895602 2.510467 1.502241 0.000000 5 H 2.715885 2.164940 3.416792 4.672808 0.000000 6 C 2.504205 1.405351 2.428369 3.799141 1.088325 7 C 3.794478 2.433618 1.400912 2.524213 3.886373 8 C 4.291640 2.808823 2.424906 3.805433 3.407456 9 C 3.786044 2.429155 2.798890 4.300347 2.153936 10 H 4.670573 3.420892 2.161810 2.735364 4.975844 11 H 5.379916 3.897247 3.411229 4.680032 4.304382 12 H 4.658334 3.415164 3.888145 5.389494 2.478301 13 S 1.841879 2.787089 3.132766 2.689738 4.333042 14 O 2.734084 2.859102 2.388730 1.432968 4.863985 15 O 2.603254 3.797400 4.089698 3.354465 5.299334 16 H 1.112913 2.136271 2.968590 3.180853 3.241904 17 H 1.105889 2.162187 3.428102 3.956545 2.407052 18 H 3.976056 3.440702 2.192165 1.108740 5.556432 19 H 3.029461 2.945519 2.181609 1.107100 5.045166 6 7 8 9 10 6 C 0.000000 7 C 2.798066 0.000000 8 C 2.423347 1.396087 0.000000 9 C 1.395539 2.419920 1.399560 0.000000 10 H 3.887547 1.089514 2.156313 3.406765 0.000000 11 H 3.408873 2.157739 1.088439 2.160716 2.483310 12 H 2.156066 3.406388 2.159847 1.089257 4.305107 13 S 4.007878 4.483558 5.325148 5.128229 5.090641 14 O 4.179890 3.543731 4.673927 4.926032 3.857373 15 O 5.052637 5.479402 6.405445 6.224872 6.003080 16 H 3.080805 4.226006 4.763269 4.300696 5.038982 17 H 2.644333 4.586551 4.827917 4.032598 5.545267 18 H 4.601244 2.681173 4.064917 4.846984 2.446875 19 H 4.257216 3.204980 4.432696 4.854408 3.389076 11 12 13 14 15 11 H 0.000000 12 H 2.487374 0.000000 13 S 6.371433 6.078697 0.000000 14 O 5.604323 5.976682 1.679163 0.000000 15 O 7.455966 7.180685 1.464948 2.569833 0.000000 16 H 5.825826 5.148962 2.436467 3.280450 2.579917 17 H 5.896676 4.717964 2.413322 3.620310 3.134406 18 H 4.753774 5.915830 3.568296 1.997191 4.208238 19 H 5.304835 5.926584 2.939825 2.085548 3.116026 16 17 18 19 16 H 0.000000 17 H 1.758200 0.000000 18 H 4.286083 5.010132 0.000000 19 H 2.913663 4.132314 1.803794 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737691 -1.265276 0.357546 2 6 0 -0.605555 -0.665234 0.166487 3 6 0 -0.779635 0.731241 0.224933 4 6 0 0.426750 1.613521 0.376409 5 1 0 -1.601227 -2.570009 -0.093188 6 6 0 -1.724682 -1.490068 -0.038977 7 6 0 -2.060131 1.284555 0.095601 8 6 0 -3.168124 0.455810 -0.090390 9 6 0 -2.997405 -0.931364 -0.163690 10 1 0 -2.192500 2.365162 0.138128 11 1 0 -4.162664 0.888105 -0.183717 12 1 0 -3.860917 -1.577278 -0.317388 13 16 0 2.085377 -0.325328 -0.474774 14 8 0 1.418434 1.212308 -0.577001 15 8 0 3.160007 -0.325779 0.520838 16 1 0 0.971407 -1.333077 1.443527 17 1 0 0.789969 -2.307450 -0.008693 18 1 0 0.234972 2.670607 0.102378 19 1 0 0.853948 1.577848 1.397144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257715 0.6886771 0.5674200 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 341.1072467382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 -0.000463 -0.000650 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668184510E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115525 0.000011913 0.000017825 2 6 -0.000024380 -0.000030559 0.000075108 3 6 -0.000020254 0.000096960 -0.000037640 4 6 -0.000090955 0.000013552 0.000043166 5 1 0.000022434 -0.000011981 0.000009630 6 6 0.000037339 0.000001982 -0.000002589 7 6 -0.000049616 -0.000082480 -0.000026074 8 6 0.000008418 -0.000018070 -0.000003519 9 6 0.000018031 0.000038590 0.000010660 10 1 0.000004239 -0.000019611 -0.000002019 11 1 -0.000011020 0.000006120 -0.000000109 12 1 0.000009430 -0.000011427 -0.000002708 13 16 0.000007782 -0.000042867 -0.000088635 14 8 0.000113826 0.000177912 0.000004247 15 8 0.000063124 -0.000079075 -0.000001956 16 1 0.000044461 -0.000067882 0.000030331 17 1 -0.000031132 0.000007641 -0.000059639 18 1 -0.000000814 -0.000019050 0.000017021 19 1 0.000014611 0.000028333 0.000016900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177912 RMS 0.000048920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142573 RMS 0.000034787 Search for a local minimum. Step number 34 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 26 27 28 29 30 31 32 33 34 DE= -1.44D-05 DEPred=-1.62D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.5155D+00 4.3216D-01 Trust test= 8.85D-01 RLast= 1.44D-01 DXMaxT set to 9.01D-01 ITU= 1 1 1 1 1 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00621 0.00804 0.01858 0.01950 Eigenvalues --- 0.02016 0.02105 0.02149 0.02157 0.02202 Eigenvalues --- 0.02303 0.03704 0.05525 0.06090 0.06799 Eigenvalues --- 0.08019 0.10730 0.11448 0.12061 0.12653 Eigenvalues --- 0.13385 0.15646 0.15997 0.16001 0.16043 Eigenvalues --- 0.18900 0.19504 0.21983 0.22536 0.22769 Eigenvalues --- 0.23571 0.24736 0.28521 0.33655 0.33686 Eigenvalues --- 0.33695 0.33780 0.35424 0.37242 0.37599 Eigenvalues --- 0.38682 0.39529 0.40507 0.40903 0.41944 Eigenvalues --- 0.44335 0.47317 0.48499 0.55675 0.57663 Eigenvalues --- 0.61949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.83628552D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91227 0.12538 -0.12341 0.07832 0.00744 Iteration 1 RMS(Cart)= 0.00340524 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80347 0.00003 0.00012 -0.00004 0.00009 2.80355 R2 3.48065 -0.00010 -0.00026 -0.00004 -0.00029 3.48036 R3 2.10310 -0.00002 0.00032 -0.00015 0.00017 2.10327 R4 2.08983 -0.00004 -0.00012 -0.00003 -0.00015 2.08968 R5 2.66167 0.00006 0.00000 0.00001 0.00001 2.66169 R6 2.65573 0.00008 0.00018 0.00013 0.00031 2.65604 R7 2.83882 -0.00003 -0.00014 0.00011 -0.00003 2.83879 R8 2.64734 -0.00011 0.00009 -0.00019 -0.00009 2.64725 R9 2.70792 -0.00009 -0.00005 -0.00015 -0.00020 2.70771 R10 2.09521 -0.00001 0.00000 0.00003 0.00003 2.09524 R11 2.09212 -0.00003 0.00004 -0.00005 -0.00001 2.09211 R12 2.05664 0.00002 -0.00001 0.00008 0.00007 2.05671 R13 2.63719 0.00002 -0.00010 0.00004 -0.00006 2.63713 R14 2.63822 0.00001 -0.00013 0.00005 -0.00008 2.63814 R15 2.05888 -0.00002 -0.00001 -0.00003 -0.00004 2.05884 R16 2.64479 -0.00001 0.00001 0.00001 0.00001 2.64480 R17 2.05685 0.00000 -0.00001 0.00001 0.00000 2.05685 R18 2.05840 0.00001 -0.00001 0.00003 0.00002 2.05842 R19 3.17316 0.00014 -0.00032 0.00016 -0.00016 3.17300 R20 2.76835 0.00000 0.00005 0.00003 0.00008 2.76843 A1 1.98002 -0.00003 0.00104 0.00004 0.00113 1.98114 A2 1.91820 0.00004 -0.00082 0.00047 -0.00037 1.91783 A3 1.96202 0.00001 -0.00002 -0.00010 -0.00013 1.96189 A4 1.89482 0.00001 -0.00048 0.00035 -0.00014 1.89468 A5 1.87201 0.00001 -0.00001 -0.00025 -0.00029 1.87172 A6 1.82949 -0.00005 0.00023 -0.00055 -0.00032 1.82917 A7 2.10317 0.00001 0.00076 0.00002 0.00081 2.10398 A8 2.09724 0.00000 -0.00064 -0.00005 -0.00072 2.09653 A9 2.08238 -0.00002 -0.00012 0.00001 -0.00011 2.08227 A10 2.07971 0.00004 0.00075 0.00016 0.00094 2.08065 A11 2.09524 -0.00001 -0.00003 -0.00009 -0.00013 2.09511 A12 2.10758 -0.00003 -0.00071 -0.00008 -0.00082 2.10676 A13 1.90099 -0.00005 0.00044 -0.00008 0.00037 1.90137 A14 1.97809 0.00002 -0.00026 0.00009 -0.00019 1.97790 A15 1.96483 0.00000 0.00003 -0.00011 -0.00008 1.96476 A16 1.79487 0.00002 -0.00022 0.00004 -0.00019 1.79468 A17 1.91492 0.00002 -0.00018 0.00022 0.00003 1.91495 A18 1.90217 0.00000 0.00018 -0.00013 0.00005 1.90221 A19 2.09365 0.00002 -0.00008 0.00004 -0.00003 2.09361 A20 2.09941 -0.00001 0.00009 0.00005 0.00016 2.09957 A21 2.09009 -0.00001 -0.00002 -0.00010 -0.00012 2.08997 A22 2.09817 0.00003 0.00009 0.00015 0.00025 2.09842 A23 2.09345 -0.00002 -0.00008 -0.00011 -0.00019 2.09327 A24 2.09156 -0.00001 -0.00001 -0.00005 -0.00006 2.09150 A25 2.09270 0.00001 -0.00003 -0.00001 -0.00003 2.09267 A26 2.09535 -0.00002 0.00005 -0.00008 -0.00003 2.09532 A27 2.09511 0.00001 -0.00002 0.00009 0.00006 2.09517 A28 2.09829 -0.00002 -0.00002 -0.00011 -0.00013 2.09816 A29 2.09231 0.00000 0.00005 -0.00003 0.00002 2.09233 A30 2.09258 0.00002 -0.00003 0.00014 0.00011 2.09269 A31 1.77644 0.00000 0.00033 -0.00008 0.00030 1.77675 A32 1.80233 -0.00006 -0.00002 -0.00039 -0.00041 1.80192 A33 1.91030 0.00009 0.00015 0.00082 0.00096 1.91126 A34 2.08375 0.00004 0.00014 0.00008 0.00024 2.08400 D1 -0.71138 0.00000 0.00434 -0.00014 0.00419 -0.70719 D2 2.46042 0.00000 0.00443 0.00059 0.00500 2.46543 D3 1.41345 0.00003 0.00384 0.00068 0.00452 1.41798 D4 -1.69793 0.00003 0.00393 0.00140 0.00534 -1.69259 D5 -2.83925 0.00000 0.00359 0.00023 0.00381 -2.83544 D6 0.33255 0.00000 0.00368 0.00096 0.00463 0.33719 D7 0.42258 -0.00001 -0.00597 -0.00060 -0.00658 0.41600 D8 2.40346 0.00007 -0.00570 0.00013 -0.00557 2.39789 D9 -1.71526 -0.00006 -0.00528 -0.00148 -0.00676 -1.72202 D10 0.26563 0.00002 -0.00501 -0.00075 -0.00576 0.25987 D11 2.59984 -0.00001 -0.00531 -0.00088 -0.00619 2.59365 D12 -1.70246 0.00007 -0.00504 -0.00015 -0.00519 -1.70765 D13 0.08243 0.00002 0.00037 0.00087 0.00124 0.08367 D14 -3.09778 0.00000 0.00053 0.00055 0.00108 -3.09670 D15 -3.08912 0.00002 0.00028 0.00015 0.00042 -3.08870 D16 0.01386 0.00000 0.00043 -0.00017 0.00026 0.01411 D17 -0.03767 0.00000 -0.00041 -0.00052 -0.00093 -0.03859 D18 3.09516 0.00000 -0.00034 -0.00063 -0.00097 3.09419 D19 3.13378 0.00000 -0.00034 0.00020 -0.00014 3.13364 D20 -0.01658 0.00000 -0.00027 0.00009 -0.00018 -0.01675 D21 0.84435 -0.00004 -0.00296 -0.00082 -0.00378 0.84057 D22 2.83068 -0.00004 -0.00312 -0.00077 -0.00388 2.82680 D23 -1.28357 -0.00002 -0.00306 -0.00097 -0.00403 -1.28760 D24 -2.25834 -0.00002 -0.00314 -0.00050 -0.00364 -2.26198 D25 -0.27201 -0.00002 -0.00329 -0.00045 -0.00374 -0.27575 D26 1.89693 -0.00001 -0.00323 -0.00065 -0.00389 1.89304 D27 0.00095 0.00000 -0.00028 0.00014 -0.00014 0.00081 D28 -3.13845 0.00000 -0.00030 0.00018 -0.00012 -3.13857 D29 3.10330 -0.00001 -0.00009 -0.00018 -0.00026 3.10303 D30 -0.03611 -0.00001 -0.00011 -0.00013 -0.00024 -0.03634 D31 -1.10278 0.00002 -0.00010 -0.00016 -0.00027 -1.10305 D32 3.07722 0.00001 0.00012 -0.00024 -0.00013 3.07709 D33 1.05512 -0.00001 0.00011 -0.00020 -0.00010 1.05502 D34 0.00449 0.00000 -0.00004 0.00002 -0.00003 0.00446 D35 -3.13580 0.00000 -0.00001 0.00012 0.00010 -3.13570 D36 3.13733 0.00000 0.00003 -0.00009 -0.00006 3.13727 D37 -0.00296 0.00000 0.00005 0.00001 0.00006 -0.00290 D38 -0.01317 0.00000 -0.00003 -0.00003 -0.00006 -0.01323 D39 3.13425 0.00000 -0.00001 0.00002 0.00001 3.13426 D40 3.12623 -0.00001 -0.00002 -0.00007 -0.00009 3.12615 D41 -0.00953 0.00000 0.00001 -0.00003 -0.00002 -0.00955 D42 0.01047 0.00000 0.00020 -0.00005 0.00015 0.01062 D43 -3.13242 0.00000 0.00017 -0.00015 0.00002 -3.13240 D44 -3.13695 0.00000 0.00017 -0.00010 0.00008 -3.13687 D45 0.00335 0.00000 0.00015 -0.00020 -0.00005 0.00330 D46 0.45980 0.00003 0.00418 0.00081 0.00499 0.46479 D47 -1.43912 0.00006 0.00400 0.00100 0.00499 -1.43414 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.018656 0.001800 NO RMS Displacement 0.003405 0.001200 NO Predicted change in Energy=-6.327646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.967295 -0.263675 -0.347366 2 6 0 -5.298948 1.039244 -0.109219 3 6 0 -6.032332 2.240531 -0.163439 4 6 0 -7.520805 2.182675 -0.357812 5 1 0 -3.340267 0.165836 0.188061 6 6 0 -3.915953 1.088044 0.136588 7 6 0 -5.380686 3.468453 0.009721 8 6 0 -4.003580 3.507670 0.235507 9 6 0 -3.273724 2.315496 0.304942 10 1 0 -5.950110 4.396456 -0.029736 11 1 0 -3.499094 4.463691 0.362850 12 1 0 -2.200657 2.345698 0.489666 13 16 0 -7.633350 -0.387330 0.427829 14 8 0 -8.072579 1.228102 0.557298 15 8 0 -8.440037 -1.031840 -0.611428 16 1 0 -6.071463 -0.441352 -1.441145 17 1 0 -5.369739 -1.117686 0.021965 18 1 0 -8.037343 3.122056 -0.074811 19 1 0 -7.803956 1.913898 -1.393788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483577 0.000000 3 C 2.511794 1.408504 0.000000 4 C 2.897953 2.511152 1.502225 0.000000 5 H 2.715223 2.165097 3.416888 4.673598 0.000000 6 C 2.503869 1.405517 2.428436 3.799685 1.088362 7 C 3.794786 2.433492 1.400864 2.523572 3.886180 8 C 4.291732 2.808904 2.425002 3.805064 3.407358 9 C 3.785889 2.429379 2.799093 4.300533 2.153863 10 H 4.670975 3.420702 2.161631 2.734144 4.975626 11 H 5.380001 3.897327 3.411263 4.679375 4.304339 12 H 4.658006 3.415391 3.888360 5.389692 2.478200 13 S 1.841726 2.788004 3.133450 2.689763 4.335209 14 O 2.734233 2.858835 2.388949 1.432861 4.864104 15 O 2.602740 3.795793 4.087316 3.352971 5.299175 16 H 1.113002 2.136111 2.970953 3.187432 3.237657 17 H 1.105809 2.162075 3.427977 3.957739 2.407025 18 H 3.977758 3.440653 2.192033 1.108755 5.556154 19 H 3.034822 2.947914 2.181536 1.107096 5.048017 6 7 8 9 10 6 C 0.000000 7 C 2.797836 0.000000 8 C 2.423232 1.396044 0.000000 9 C 1.395507 2.419867 1.399568 0.000000 10 H 3.887293 1.089491 2.156218 3.406677 0.000000 11 H 3.408806 2.157681 1.088438 2.160761 2.483168 12 H 2.156061 3.406393 2.159932 1.089270 4.305089 13 S 4.010061 4.485128 5.327592 5.130956 5.091883 14 O 4.180209 3.544757 4.675118 4.926979 3.858491 15 O 5.051809 5.477051 6.403640 6.223760 6.000375 16 H 3.078070 4.227146 4.762570 4.298416 5.040951 17 H 2.644216 4.586168 4.827619 4.032381 5.544841 18 H 4.600842 2.680478 4.064018 4.846320 2.445949 19 H 4.259184 3.202923 4.431430 4.854891 3.385332 11 12 13 14 15 11 H 0.000000 12 H 2.487552 0.000000 13 S 6.374064 6.081728 0.000000 14 O 5.605676 5.977714 1.679078 0.000000 15 O 7.454059 7.179835 1.464989 2.570658 0.000000 16 H 5.825025 5.145758 2.436282 3.284100 2.578226 17 H 5.896379 4.717717 2.412898 3.618652 3.136126 18 H 4.752603 5.915088 3.568143 1.996964 4.207728 19 H 5.302740 5.927125 2.939906 2.085476 3.113529 16 17 18 19 16 H 0.000000 17 H 1.757992 0.000000 18 H 4.292951 5.010079 0.000000 19 H 2.924205 4.137665 1.803834 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737365 -1.266932 0.352919 2 6 0 -0.605513 -0.665340 0.163798 3 6 0 -0.779251 0.731129 0.223556 4 6 0 0.426752 1.614257 0.372957 5 1 0 -1.602264 -2.569763 -0.095639 6 6 0 -1.725372 -1.489804 -0.040290 7 6 0 -2.059946 1.284550 0.097203 8 6 0 -3.168494 0.456280 -0.087266 9 6 0 -2.998240 -0.930875 -0.162128 10 1 0 -2.192001 2.365127 0.140857 11 1 0 -4.163088 0.888948 -0.178255 12 1 0 -3.862144 -1.576563 -0.314659 13 16 0 2.087326 -0.325132 -0.473264 14 8 0 1.418922 1.211529 -0.579146 15 8 0 3.157507 -0.325229 0.527188 16 1 0 0.969826 -1.340153 1.438908 17 1 0 0.789160 -2.307425 -0.017897 18 1 0 0.234395 2.670537 0.096175 19 1 0 0.853673 1.581398 1.393898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254243 0.6885737 0.5673037 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 341.0997250697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000073 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676131979E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.000128288 0.000065196 -0.000028968 2 6 0.000038766 -0.000008243 0.000053508 3 6 -0.000004951 -0.000010966 0.000004751 4 6 -0.000065309 -0.000035792 -0.000007597 5 1 0.000002535 -0.000000580 0.000005740 6 6 -0.000044973 -0.000011763 -0.000014361 7 6 -0.000010039 -0.000002816 -0.000007584 8 6 0.000032752 -0.000011346 0.000004040 9 6 0.000004000 0.000035444 0.000004381 10 1 0.000002628 0.000008654 -0.000001988 11 1 -0.000005182 0.000003341 -0.000001547 12 1 -0.000002641 -0.000006018 -0.000000435 13 16 0.000026120 -0.000025685 -0.000062576 14 8 0.000077863 0.000087231 0.000011301 15 8 0.000030385 -0.000030380 0.000013083 16 1 0.000027736 -0.000044297 0.000038919 17 1 0.000009463 -0.000022945 -0.000025018 18 1 -0.000002918 -0.000005809 0.000005790 19 1 0.000012053 0.000016776 0.000008560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128288 RMS 0.000033546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079773 RMS 0.000016990 Search for a local minimum. Step number 35 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 26 27 28 29 30 31 32 33 34 35 DE= -7.95D-07 DEPred=-6.33D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.23D-02 DXMaxT set to 9.01D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00651 0.00801 0.01848 0.01942 Eigenvalues --- 0.02016 0.02102 0.02149 0.02157 0.02202 Eigenvalues --- 0.02306 0.03763 0.05102 0.05929 0.06692 Eigenvalues --- 0.07703 0.10766 0.11441 0.12067 0.12609 Eigenvalues --- 0.13287 0.15613 0.16001 0.16019 0.16046 Eigenvalues --- 0.18772 0.19422 0.21722 0.22009 0.22740 Eigenvalues --- 0.23784 0.24749 0.26761 0.33653 0.33684 Eigenvalues --- 0.33708 0.33782 0.35039 0.37106 0.37552 Eigenvalues --- 0.38604 0.39481 0.40557 0.41519 0.41954 Eigenvalues --- 0.44148 0.47399 0.48577 0.55333 0.57429 Eigenvalues --- 0.61890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.26898877D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57473 -0.49181 -0.10363 0.04141 -0.02070 Iteration 1 RMS(Cart)= 0.00046432 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80355 0.00001 -0.00004 0.00004 0.00000 2.80356 R2 3.48036 -0.00008 -0.00010 -0.00026 -0.00036 3.47999 R3 2.10327 -0.00003 -0.00003 -0.00004 -0.00007 2.10320 R4 2.08968 0.00001 -0.00014 0.00013 0.00000 2.08967 R5 2.66169 0.00000 0.00002 0.00004 0.00006 2.66174 R6 2.65604 -0.00003 0.00007 -0.00018 -0.00011 2.65593 R7 2.83879 0.00000 0.00000 0.00003 0.00004 2.83883 R8 2.64725 0.00001 -0.00010 0.00013 0.00002 2.64727 R9 2.70771 -0.00005 -0.00001 -0.00008 -0.00009 2.70763 R10 2.09524 0.00000 -0.00001 -0.00003 -0.00004 2.09521 R11 2.09211 -0.00002 -0.00005 -0.00003 -0.00008 2.09203 R12 2.05671 0.00000 0.00003 -0.00003 0.00001 2.05671 R13 2.63713 0.00002 0.00002 0.00004 0.00006 2.63719 R14 2.63814 0.00001 0.00002 0.00003 0.00005 2.63819 R15 2.05884 0.00001 -0.00002 0.00004 0.00002 2.05886 R16 2.64480 -0.00002 0.00002 -0.00009 -0.00007 2.64473 R17 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R18 2.05842 0.00000 0.00002 -0.00003 -0.00001 2.05841 R19 3.17300 0.00005 0.00002 0.00010 0.00012 3.17312 R20 2.76843 -0.00001 0.00001 -0.00005 -0.00004 2.76839 A1 1.98114 -0.00001 -0.00011 0.00008 -0.00005 1.98109 A2 1.91783 0.00003 0.00020 0.00004 0.00025 1.91808 A3 1.96189 -0.00001 0.00011 -0.00005 0.00007 1.96195 A4 1.89468 0.00001 0.00016 0.00012 0.00028 1.89497 A5 1.87172 0.00000 0.00000 0.00009 0.00010 1.87182 A6 1.82917 -0.00003 -0.00039 -0.00030 -0.00069 1.82848 A7 2.10398 0.00001 -0.00011 0.00004 -0.00008 2.10390 A8 2.09653 -0.00001 0.00009 -0.00002 0.00008 2.09661 A9 2.08227 0.00000 0.00001 -0.00002 -0.00001 2.08226 A10 2.08065 0.00000 0.00001 -0.00005 -0.00005 2.08060 A11 2.09511 0.00000 -0.00003 0.00001 -0.00003 2.09509 A12 2.10676 0.00000 0.00001 0.00005 0.00007 2.10683 A13 1.90137 -0.00003 -0.00024 -0.00007 -0.00032 1.90105 A14 1.97790 0.00000 0.00008 -0.00003 0.00005 1.97795 A15 1.96476 0.00000 -0.00001 0.00003 0.00003 1.96478 A16 1.79468 0.00001 -0.00002 -0.00004 -0.00006 1.79462 A17 1.91495 0.00002 0.00017 0.00008 0.00025 1.91520 A18 1.90221 0.00000 0.00002 0.00003 0.00005 1.90226 A19 2.09361 0.00000 0.00003 -0.00001 0.00002 2.09363 A20 2.09957 0.00001 0.00001 0.00003 0.00004 2.09961 A21 2.08997 -0.00001 -0.00004 -0.00002 -0.00005 2.08992 A22 2.09842 0.00000 0.00006 -0.00004 0.00002 2.09843 A23 2.09327 0.00001 -0.00005 0.00010 0.00005 2.09332 A24 2.09150 -0.00001 -0.00001 -0.00006 -0.00007 2.09143 A25 2.09267 -0.00001 0.00001 -0.00003 -0.00002 2.09265 A26 2.09532 0.00000 -0.00005 -0.00001 -0.00006 2.09526 A27 2.09517 0.00001 0.00004 0.00004 0.00008 2.09526 A28 2.09816 0.00000 -0.00005 0.00005 0.00000 2.09816 A29 2.09233 -0.00001 -0.00003 -0.00004 -0.00007 2.09226 A30 2.09269 0.00001 0.00007 0.00000 0.00007 2.09276 A31 1.77675 -0.00001 -0.00021 -0.00003 -0.00026 1.77649 A32 1.80192 -0.00001 -0.00029 0.00017 -0.00011 1.80181 A33 1.91126 0.00004 0.00058 0.00012 0.00071 1.91197 A34 2.08400 0.00002 0.00018 -0.00003 0.00015 2.08414 D1 -0.70719 -0.00002 -0.00100 0.00015 -0.00084 -0.70804 D2 2.46543 -0.00001 -0.00051 0.00001 -0.00049 2.46493 D3 1.41798 0.00002 -0.00072 0.00039 -0.00033 1.41765 D4 -1.69259 0.00002 -0.00023 0.00025 0.00002 -1.69257 D5 -2.83544 -0.00001 -0.00101 0.00002 -0.00098 -2.83642 D6 0.33719 -0.00001 -0.00052 -0.00012 -0.00064 0.33655 D7 0.41600 0.00001 0.00046 -0.00030 0.00016 0.41616 D8 2.39789 0.00004 0.00092 -0.00012 0.00080 2.39869 D9 -1.72202 -0.00003 0.00016 -0.00050 -0.00034 -1.72236 D10 0.25987 0.00000 0.00062 -0.00032 0.00031 0.26018 D11 2.59365 0.00000 0.00053 -0.00025 0.00028 2.59393 D12 -1.70765 0.00003 0.00099 -0.00007 0.00092 -1.70672 D13 0.08367 0.00000 0.00085 -0.00001 0.00084 0.08451 D14 -3.09670 0.00000 0.00058 0.00007 0.00065 -3.09605 D15 -3.08870 0.00000 0.00037 0.00013 0.00049 -3.08820 D16 0.01411 0.00000 0.00010 0.00021 0.00031 0.01442 D17 -0.03859 0.00000 -0.00053 -0.00011 -0.00063 -0.03923 D18 3.09419 0.00000 -0.00057 0.00006 -0.00051 3.09368 D19 3.13364 0.00000 -0.00005 -0.00024 -0.00029 3.13335 D20 -0.01675 0.00000 -0.00009 -0.00008 -0.00017 -0.01692 D21 0.84057 0.00000 -0.00038 -0.00002 -0.00040 0.84017 D22 2.82680 -0.00001 -0.00051 -0.00013 -0.00064 2.82616 D23 -1.28760 -0.00001 -0.00042 -0.00009 -0.00051 -1.28811 D24 -2.26198 0.00000 -0.00010 -0.00010 -0.00021 -2.26219 D25 -0.27575 -0.00001 -0.00023 -0.00021 -0.00045 -0.27620 D26 1.89304 -0.00001 -0.00015 -0.00017 -0.00032 1.89272 D27 0.00081 0.00000 -0.00003 -0.00017 -0.00019 0.00061 D28 -3.13857 0.00000 0.00001 -0.00020 -0.00019 -3.13876 D29 3.10303 0.00000 -0.00030 -0.00008 -0.00039 3.10265 D30 -0.03634 0.00000 -0.00026 -0.00012 -0.00038 -0.03673 D31 -1.10305 -0.00001 -0.00024 -0.00025 -0.00048 -1.10353 D32 3.07709 -0.00001 -0.00021 -0.00015 -0.00036 3.07673 D33 1.05502 -0.00001 -0.00029 -0.00020 -0.00049 1.05453 D34 0.00446 0.00000 0.00002 -0.00010 -0.00009 0.00438 D35 -3.13570 0.00000 0.00008 -0.00007 0.00001 -3.13569 D36 3.13727 0.00000 -0.00003 0.00007 0.00004 3.13731 D37 -0.00290 0.00000 0.00004 0.00010 0.00014 -0.00276 D38 -0.01323 0.00000 -0.00005 -0.00001 -0.00006 -0.01329 D39 3.13426 0.00000 -0.00001 0.00001 0.00000 3.13426 D40 3.12615 0.00000 -0.00009 0.00002 -0.00007 3.12608 D41 -0.00955 0.00000 -0.00005 0.00004 0.00000 -0.00955 D42 0.01062 0.00000 0.00005 0.00015 0.00020 0.01082 D43 -3.13240 0.00000 -0.00001 0.00011 0.00010 -3.13230 D44 -3.13687 0.00000 0.00002 0.00013 0.00014 -3.13673 D45 0.00330 0.00000 -0.00005 0.00009 0.00004 0.00334 D46 0.46479 0.00002 0.00016 0.00037 0.00053 0.46532 D47 -1.43414 0.00002 0.00037 0.00015 0.00052 -1.43361 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.253881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.967448 -0.263519 -0.347733 2 6 0 -5.299055 1.039287 -0.109079 3 6 0 -6.032369 2.240640 -0.163545 4 6 0 -7.520901 2.182768 -0.357610 5 1 0 -3.340579 0.165784 0.188963 6 6 0 -3.916172 1.088028 0.137024 7 6 0 -5.380587 3.468547 0.009317 8 6 0 -4.003479 3.507688 0.235274 9 6 0 -3.273819 2.315470 0.305249 10 1 0 -5.949846 4.396647 -0.030493 11 1 0 -3.498965 4.463726 0.362371 12 1 0 -2.200792 2.345509 0.490194 13 16 0 -7.633140 -0.387480 0.427734 14 8 0 -8.072030 1.228071 0.557687 15 8 0 -8.439695 -1.032476 -0.611295 16 1 0 -6.071504 -0.441126 -1.441495 17 1 0 -5.369787 -1.117766 0.020877 18 1 0 -8.037466 3.121997 -0.074232 19 1 0 -7.804283 1.914172 -1.393526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483580 0.000000 3 C 2.511764 1.408534 0.000000 4 C 2.897868 2.511159 1.502245 0.000000 5 H 2.715287 2.165055 3.416874 4.673549 0.000000 6 C 2.503877 1.405456 2.428404 3.799630 1.088365 7 C 3.794761 2.433510 1.400876 2.523650 3.886148 8 C 4.291745 2.808932 2.425049 3.805153 3.407331 9 C 3.785922 2.429381 2.799101 4.300547 2.153863 10 H 4.670985 3.420756 2.161684 2.734316 4.975605 11 H 5.380010 3.897355 3.411280 4.679435 4.304354 12 H 4.657987 3.415344 3.888361 5.389696 2.478115 13 S 1.841534 2.787792 3.133544 2.689895 4.334651 14 O 2.733843 2.858253 2.388659 1.432814 4.863234 15 O 2.602454 3.795792 4.087663 3.353555 5.298795 16 H 1.112963 2.136266 2.970952 3.187534 3.238007 17 H 1.105807 2.162122 3.428108 3.957786 2.406957 18 H 3.977625 3.440609 2.192072 1.108736 5.556007 19 H 3.034797 2.948118 2.181540 1.107055 5.048346 6 7 8 9 10 6 C 0.000000 7 C 2.797801 0.000000 8 C 2.423227 1.396072 0.000000 9 C 1.395539 2.419842 1.399530 0.000000 10 H 3.887268 1.089500 2.156207 3.406633 0.000000 11 H 3.408839 2.157668 1.088438 2.160778 2.483075 12 H 2.156042 3.406399 2.159936 1.089263 4.305077 13 S 4.009674 4.485310 5.327647 5.130752 5.092281 14 O 4.179441 3.544616 4.674796 4.926357 3.858690 15 O 5.051611 5.477454 6.403888 6.223750 6.001004 16 H 3.078228 4.227027 4.762501 4.298485 5.040811 17 H 2.644242 4.586340 4.827794 4.032500 5.545076 18 H 4.600730 2.680686 4.064185 4.846320 2.446385 19 H 4.259402 3.202866 4.431523 4.855099 3.385185 11 12 13 14 15 11 H 0.000000 12 H 2.487657 0.000000 13 S 6.374157 6.081409 0.000000 14 O 5.605402 5.977011 1.679143 0.000000 15 O 7.454332 7.179691 1.464968 2.571336 0.000000 16 H 5.824900 5.145791 2.436309 3.284060 2.578226 17 H 5.896580 4.717739 2.412803 3.618458 3.135483 18 H 4.752772 5.915088 3.568176 1.996865 4.208310 19 H 5.302751 5.927358 2.940048 2.085583 3.114220 16 17 18 19 16 H 0.000000 17 H 1.757493 0.000000 18 H 4.293048 5.010105 0.000000 19 H 2.924424 4.137628 1.803816 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737618 -1.266498 0.353373 2 6 0 -0.605333 -0.665232 0.163716 3 6 0 -0.779365 0.731224 0.223650 4 6 0 0.426554 1.614562 0.372690 5 1 0 -1.601613 -2.569763 -0.096387 6 6 0 -1.724958 -1.489848 -0.040627 7 6 0 -2.060227 1.284353 0.097570 8 6 0 -3.168614 0.455848 -0.087024 9 6 0 -2.997994 -0.931198 -0.162359 10 1 0 -2.192617 2.364886 0.141526 11 1 0 -4.163296 0.888361 -0.177788 12 1 0 -3.861679 -1.577124 -0.315079 13 16 0 2.087335 -0.325008 -0.473130 14 8 0 1.418347 1.211431 -0.579565 15 8 0 3.157709 -0.325357 0.527085 16 1 0 0.969961 -1.339641 1.439353 17 1 0 0.789657 -2.307253 -0.016668 18 1 0 0.234141 2.670697 0.095471 19 1 0 0.853548 1.582106 1.393569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254505 0.6885821 0.5673182 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 341.1010614050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000007 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677905271E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053271 0.000034014 -0.000022088 2 6 0.000006071 0.000004214 0.000006804 3 6 0.000020790 0.000030708 0.000004317 4 6 -0.000019171 -0.000031188 0.000004689 5 1 0.000004130 -0.000000421 -0.000000635 6 6 -0.000007570 -0.000011420 0.000003112 7 6 -0.000023046 -0.000020552 -0.000006645 8 6 0.000009676 -0.000003660 0.000004553 9 6 0.000008189 0.000013037 -0.000002435 10 1 0.000000012 -0.000001315 -0.000001280 11 1 -0.000000584 0.000000729 -0.000001565 12 1 0.000000076 -0.000001493 0.000002117 13 16 0.000009162 -0.000002072 -0.000016752 14 8 0.000012515 0.000012008 -0.000002339 15 8 0.000001468 -0.000002346 0.000005997 16 1 0.000008419 -0.000010241 0.000012688 17 1 0.000021016 -0.000026207 0.000006612 18 1 -0.000001020 0.000009976 0.000000940 19 1 0.000003138 0.000006227 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053271 RMS 0.000014091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033807 RMS 0.000005926 Search for a local minimum. Step number 36 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 26 27 28 29 30 31 32 33 34 35 36 DE= -1.77D-07 DEPred=-1.25D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.30D-03 DXMaxT set to 9.01D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00645 0.00791 0.01874 0.01949 Eigenvalues --- 0.02017 0.02100 0.02149 0.02160 0.02202 Eigenvalues --- 0.02305 0.03887 0.04298 0.05817 0.06483 Eigenvalues --- 0.07051 0.10745 0.11444 0.12054 0.12552 Eigenvalues --- 0.13452 0.15562 0.16001 0.16022 0.16048 Eigenvalues --- 0.18736 0.19275 0.21471 0.22005 0.22739 Eigenvalues --- 0.23896 0.24740 0.26112 0.33607 0.33683 Eigenvalues --- 0.33711 0.33770 0.34375 0.36982 0.37536 Eigenvalues --- 0.38926 0.39488 0.40662 0.41668 0.42206 Eigenvalues --- 0.44209 0.47449 0.48625 0.55209 0.57339 Eigenvalues --- 0.61771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.66288286D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21856 -0.22663 -0.00118 0.00991 -0.00066 Iteration 1 RMS(Cart)= 0.00018324 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80356 0.00001 0.00001 0.00002 0.00003 2.80359 R2 3.47999 -0.00002 -0.00008 -0.00005 -0.00013 3.47986 R3 2.10320 -0.00001 -0.00001 -0.00004 -0.00005 2.10314 R4 2.08967 0.00003 0.00001 0.00010 0.00011 2.08978 R5 2.66174 0.00000 0.00001 0.00000 0.00001 2.66176 R6 2.65593 0.00000 -0.00002 0.00002 0.00001 2.65593 R7 2.83883 0.00001 0.00001 0.00002 0.00003 2.83886 R8 2.64727 -0.00003 0.00001 -0.00009 -0.00007 2.64720 R9 2.70763 -0.00001 -0.00003 -0.00002 -0.00005 2.70757 R10 2.09521 0.00001 0.00000 0.00002 0.00002 2.09523 R11 2.09203 0.00000 -0.00001 -0.00001 -0.00002 2.09201 R12 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R13 2.63719 0.00001 0.00001 0.00003 0.00004 2.63722 R14 2.63819 0.00001 0.00001 0.00003 0.00003 2.63823 R15 2.05886 0.00000 0.00000 -0.00001 0.00000 2.05886 R16 2.64473 0.00000 -0.00002 0.00000 -0.00001 2.64472 R17 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R18 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R19 3.17312 0.00000 0.00002 0.00001 0.00004 3.17316 R20 2.76839 0.00000 -0.00001 0.00000 -0.00001 2.76838 A1 1.98109 0.00000 0.00005 0.00002 0.00006 1.98116 A2 1.91808 0.00001 0.00003 0.00005 0.00008 1.91816 A3 1.96195 0.00000 -0.00001 -0.00006 -0.00008 1.96188 A4 1.89497 0.00000 0.00005 0.00007 0.00012 1.89509 A5 1.87182 0.00000 0.00000 -0.00002 -0.00002 1.87180 A6 1.82848 -0.00001 -0.00012 -0.00006 -0.00018 1.82830 A7 2.10390 0.00000 0.00004 -0.00001 0.00002 2.10392 A8 2.09661 0.00000 -0.00003 0.00001 -0.00002 2.09659 A9 2.08226 0.00000 -0.00001 0.00001 0.00000 2.08226 A10 2.08060 0.00000 0.00003 -0.00003 0.00001 2.08061 A11 2.09509 0.00000 -0.00001 0.00002 0.00001 2.09509 A12 2.10683 0.00000 -0.00003 0.00001 -0.00001 2.10682 A13 1.90105 0.00000 -0.00003 0.00001 -0.00001 1.90104 A14 1.97795 -0.00001 -0.00001 -0.00005 -0.00005 1.97790 A15 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A16 1.79462 0.00000 -0.00002 0.00005 0.00003 1.79465 A17 1.91520 0.00000 0.00004 0.00004 0.00008 1.91528 A18 1.90226 0.00000 0.00001 -0.00002 -0.00001 1.90225 A19 2.09363 0.00000 0.00000 0.00004 0.00004 2.09367 A20 2.09961 0.00000 0.00002 -0.00002 0.00000 2.09961 A21 2.08992 0.00000 -0.00001 -0.00002 -0.00004 2.08988 A22 2.09843 0.00000 0.00001 0.00000 0.00001 2.09845 A23 2.09332 0.00000 0.00001 -0.00001 0.00000 2.09332 A24 2.09143 0.00000 -0.00002 0.00001 -0.00001 2.09142 A25 2.09265 0.00000 -0.00001 0.00001 0.00000 2.09265 A26 2.09526 0.00000 -0.00001 -0.00001 -0.00002 2.09524 A27 2.09526 0.00000 0.00002 0.00000 0.00002 2.09528 A28 2.09816 0.00000 0.00000 -0.00002 -0.00002 2.09814 A29 2.09226 0.00000 -0.00001 0.00000 -0.00002 2.09225 A30 2.09276 0.00000 0.00001 0.00002 0.00003 2.09280 A31 1.77649 0.00000 -0.00002 0.00000 -0.00001 1.77647 A32 1.80181 0.00000 -0.00001 0.00005 0.00004 1.80185 A33 1.91197 0.00000 0.00013 -0.00002 0.00010 1.91207 A34 2.08414 0.00000 0.00002 -0.00003 -0.00001 2.08414 D1 -0.70804 0.00000 0.00011 -0.00001 0.00010 -0.70794 D2 2.46493 0.00000 0.00018 -0.00003 0.00015 2.46508 D3 1.41765 0.00001 0.00022 0.00013 0.00035 1.41801 D4 -1.69257 0.00001 0.00029 0.00011 0.00041 -1.69216 D5 -2.83642 0.00000 0.00008 0.00006 0.00013 -2.83629 D6 0.33655 0.00000 0.00015 0.00004 0.00018 0.33673 D7 0.41616 0.00000 -0.00032 0.00000 -0.00031 0.41584 D8 2.39869 0.00001 -0.00019 0.00000 -0.00019 2.39849 D9 -1.72236 -0.00001 -0.00042 -0.00013 -0.00055 -1.72290 D10 0.26018 0.00000 -0.00029 -0.00013 -0.00043 0.25975 D11 2.59393 0.00000 -0.00030 -0.00008 -0.00038 2.59355 D12 -1.70672 0.00000 -0.00017 -0.00009 -0.00026 -1.70699 D13 0.08451 0.00000 0.00017 -0.00001 0.00016 0.08467 D14 -3.09605 0.00000 0.00014 0.00000 0.00014 -3.09591 D15 -3.08820 0.00000 0.00010 0.00001 0.00011 -3.08809 D16 0.01442 0.00000 0.00007 0.00002 0.00009 0.01452 D17 -0.03923 0.00000 -0.00013 0.00006 -0.00007 -0.03930 D18 3.09368 0.00000 -0.00010 -0.00001 -0.00011 3.09357 D19 3.13335 0.00000 -0.00006 0.00004 -0.00002 3.13333 D20 -0.01692 0.00000 -0.00004 -0.00003 -0.00006 -0.01699 D21 0.84017 0.00000 -0.00024 0.00004 -0.00020 0.83997 D22 2.82616 0.00000 -0.00028 0.00008 -0.00020 2.82596 D23 -1.28811 0.00000 -0.00027 0.00000 -0.00027 -1.28838 D24 -2.26219 0.00000 -0.00021 0.00003 -0.00018 -2.26236 D25 -0.27620 0.00000 -0.00025 0.00007 -0.00018 -0.27638 D26 1.89272 0.00000 -0.00024 -0.00001 -0.00026 1.89246 D27 0.00061 0.00000 -0.00005 -0.00002 -0.00007 0.00054 D28 -3.13876 0.00000 -0.00005 -0.00002 -0.00007 -3.13883 D29 3.10265 0.00000 -0.00007 -0.00001 -0.00009 3.10256 D30 -0.03673 0.00000 -0.00008 -0.00002 -0.00009 -0.03682 D31 -1.10353 0.00000 -0.00008 -0.00005 -0.00013 -1.10366 D32 3.07673 0.00000 -0.00005 -0.00003 -0.00008 3.07665 D33 1.05453 0.00000 -0.00007 -0.00004 -0.00012 1.05441 D34 0.00438 0.00000 -0.00002 0.00003 0.00001 0.00439 D35 -3.13569 0.00000 0.00000 -0.00001 -0.00002 -3.13570 D36 3.13731 0.00000 0.00000 -0.00004 -0.00003 3.13727 D37 -0.00276 0.00000 0.00003 -0.00009 -0.00006 -0.00282 D38 -0.01329 0.00000 -0.00001 0.00003 0.00002 -0.01328 D39 3.13426 0.00000 0.00000 -0.00002 -0.00001 3.13424 D40 3.12608 0.00000 -0.00001 0.00003 0.00002 3.12610 D41 -0.00955 0.00000 0.00000 -0.00001 -0.00001 -0.00956 D42 0.01082 0.00000 0.00005 -0.00003 0.00001 0.01084 D43 -3.13230 0.00000 0.00003 0.00001 0.00004 -3.13226 D44 -3.13673 0.00000 0.00004 0.00001 0.00004 -3.13669 D45 0.00334 0.00000 0.00001 0.00006 0.00007 0.00341 D46 0.46532 0.00000 0.00033 0.00002 0.00034 0.46566 D47 -1.43361 0.00000 0.00030 -0.00003 0.00027 -1.43334 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.254304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8415 -DE/DX = 0.0 ! ! R3 R(1,16) 1.113 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1058 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4055 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5022 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4328 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1087 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R13 R(6,9) 1.3955 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3961 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0895 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3995 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0893 -DE/DX = 0.0 ! ! R19 R(13,14) 1.6791 -DE/DX = 0.0 ! ! R20 R(13,15) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.5082 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.8979 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.4117 -DE/DX = 0.0 ! ! A4 A(13,1,16) 108.5737 -DE/DX = 0.0 ! ! A5 A(13,1,17) 107.2474 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.7643 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5446 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1267 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.3046 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2097 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.0397 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7124 -DE/DX = 0.0 ! ! A13 A(3,4,14) 108.9221 -DE/DX = 0.0 ! ! A14 A(3,4,18) 113.3283 -DE/DX = 0.0 ! ! A15 A(3,4,19) 112.5736 -DE/DX = 0.0 ! ! A16 A(14,4,18) 102.8242 -DE/DX = 0.0 ! ! A17 A(14,4,19) 109.7331 -DE/DX = 0.0 ! ! A18 A(18,4,19) 108.9917 -DE/DX = 0.0 ! ! A19 A(2,6,5) 119.9561 -DE/DX = 0.0 ! ! A20 A(2,6,9) 120.2987 -DE/DX = 0.0 ! ! A21 A(5,6,9) 119.7433 -DE/DX = 0.0 ! ! A22 A(3,7,8) 120.2314 -DE/DX = 0.0 ! ! A23 A(3,7,10) 119.9384 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.83 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.0497 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.0495 -DE/DX = 0.0 ! ! A28 A(6,9,8) 120.2156 -DE/DX = 0.0 ! ! A29 A(6,9,12) 119.8779 -DE/DX = 0.0 ! ! A30 A(8,9,12) 119.9065 -DE/DX = 0.0 ! ! A31 A(1,13,14) 101.7853 -DE/DX = 0.0 ! ! A32 A(1,13,15) 103.236 -DE/DX = 0.0 ! ! A33 A(14,13,15) 109.5478 -DE/DX = 0.0 ! ! A34 A(4,14,13) 119.4127 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -40.5675 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) 141.2302 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 81.2254 -DE/DX = 0.0 ! ! D4 D(16,1,2,6) -96.9769 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -162.5149 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 19.2828 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 23.844 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 137.4347 -DE/DX = 0.0 ! ! D9 D(16,1,13,14) -98.6837 -DE/DX = 0.0 ! ! D10 D(16,1,13,15) 14.907 -DE/DX = 0.0 ! ! D11 D(17,1,13,14) 148.6212 -DE/DX = 0.0 ! ! D12 D(17,1,13,15) -97.7881 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 4.842 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -177.3906 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -176.9411 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.8263 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) -2.2475 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) 177.2549 -DE/DX = 0.0 ! ! D19 D(3,2,6,5) 179.5279 -DE/DX = 0.0 ! ! D20 D(3,2,6,9) -0.9696 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 48.1383 -DE/DX = 0.0 ! ! D22 D(2,3,4,18) 161.9271 -DE/DX = 0.0 ! ! D23 D(2,3,4,19) -73.8032 -DE/DX = 0.0 ! ! D24 D(7,3,4,14) -129.6137 -DE/DX = 0.0 ! ! D25 D(7,3,4,18) -15.8248 -DE/DX = 0.0 ! ! D26 D(7,3,4,19) 108.4448 -DE/DX = 0.0 ! ! D27 D(2,3,7,8) 0.0351 -DE/DX = 0.0 ! ! D28 D(2,3,7,10) -179.8377 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 177.7685 -DE/DX = 0.0 ! ! D30 D(4,3,7,10) -2.1043 -DE/DX = 0.0 ! ! D31 D(3,4,14,13) -63.2276 -DE/DX = 0.0 ! ! D32 D(18,4,14,13) 176.2838 -DE/DX = 0.0 ! ! D33 D(19,4,14,13) 60.42 -DE/DX = 0.0 ! ! D34 D(2,6,9,8) 0.2508 -DE/DX = 0.0 ! ! D35 D(2,6,9,12) -179.6617 -DE/DX = 0.0 ! ! D36 D(5,6,9,8) 179.7544 -DE/DX = 0.0 ! ! D37 D(5,6,9,12) -0.1582 -DE/DX = 0.0 ! ! D38 D(3,7,8,9) -0.7617 -DE/DX = 0.0 ! ! D39 D(3,7,8,11) 179.5797 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) 179.1112 -DE/DX = 0.0 ! ! D41 D(10,7,8,11) -0.5473 -DE/DX = 0.0 ! ! D42 D(7,8,9,6) 0.6201 -DE/DX = 0.0 ! ! D43 D(7,8,9,12) -179.4674 -DE/DX = 0.0 ! ! D44 D(11,8,9,6) -179.7214 -DE/DX = 0.0 ! ! D45 D(11,8,9,12) 0.1912 -DE/DX = 0.0 ! ! D46 D(1,13,14,4) 26.6608 -DE/DX = 0.0 ! ! D47 D(15,13,14,4) -82.14 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.967448 -0.263519 -0.347733 2 6 0 -5.299055 1.039287 -0.109079 3 6 0 -6.032369 2.240640 -0.163545 4 6 0 -7.520901 2.182768 -0.357610 5 1 0 -3.340579 0.165784 0.188963 6 6 0 -3.916172 1.088028 0.137024 7 6 0 -5.380587 3.468547 0.009317 8 6 0 -4.003479 3.507688 0.235274 9 6 0 -3.273819 2.315470 0.305249 10 1 0 -5.949846 4.396647 -0.030493 11 1 0 -3.498965 4.463726 0.362371 12 1 0 -2.200792 2.345509 0.490194 13 16 0 -7.633140 -0.387480 0.427734 14 8 0 -8.072030 1.228071 0.557687 15 8 0 -8.439695 -1.032476 -0.611295 16 1 0 -6.071504 -0.441126 -1.441495 17 1 0 -5.369787 -1.117766 0.020877 18 1 0 -8.037466 3.121997 -0.074232 19 1 0 -7.804283 1.914172 -1.393526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483580 0.000000 3 C 2.511764 1.408534 0.000000 4 C 2.897868 2.511159 1.502245 0.000000 5 H 2.715287 2.165055 3.416874 4.673549 0.000000 6 C 2.503877 1.405456 2.428404 3.799630 1.088365 7 C 3.794761 2.433510 1.400876 2.523650 3.886148 8 C 4.291745 2.808932 2.425049 3.805153 3.407331 9 C 3.785922 2.429381 2.799101 4.300547 2.153863 10 H 4.670985 3.420756 2.161684 2.734316 4.975605 11 H 5.380010 3.897355 3.411280 4.679435 4.304354 12 H 4.657987 3.415344 3.888361 5.389696 2.478115 13 S 1.841534 2.787792 3.133544 2.689895 4.334651 14 O 2.733843 2.858253 2.388659 1.432814 4.863234 15 O 2.602454 3.795792 4.087663 3.353555 5.298795 16 H 1.112963 2.136266 2.970952 3.187534 3.238007 17 H 1.105807 2.162122 3.428108 3.957786 2.406957 18 H 3.977625 3.440609 2.192072 1.108736 5.556007 19 H 3.034797 2.948118 2.181540 1.107055 5.048346 6 7 8 9 10 6 C 0.000000 7 C 2.797801 0.000000 8 C 2.423227 1.396072 0.000000 9 C 1.395539 2.419842 1.399530 0.000000 10 H 3.887268 1.089500 2.156207 3.406633 0.000000 11 H 3.408839 2.157668 1.088438 2.160778 2.483075 12 H 2.156042 3.406399 2.159936 1.089263 4.305077 13 S 4.009674 4.485310 5.327647 5.130752 5.092281 14 O 4.179441 3.544616 4.674796 4.926357 3.858690 15 O 5.051611 5.477454 6.403888 6.223750 6.001004 16 H 3.078228 4.227027 4.762501 4.298485 5.040811 17 H 2.644242 4.586340 4.827794 4.032500 5.545076 18 H 4.600730 2.680686 4.064185 4.846320 2.446385 19 H 4.259402 3.202866 4.431523 4.855099 3.385185 11 12 13 14 15 11 H 0.000000 12 H 2.487657 0.000000 13 S 6.374157 6.081409 0.000000 14 O 5.605402 5.977011 1.679143 0.000000 15 O 7.454332 7.179691 1.464968 2.571336 0.000000 16 H 5.824900 5.145791 2.436309 3.284060 2.578226 17 H 5.896580 4.717739 2.412803 3.618458 3.135483 18 H 4.752772 5.915088 3.568176 1.996865 4.208310 19 H 5.302751 5.927358 2.940048 2.085583 3.114220 16 17 18 19 16 H 0.000000 17 H 1.757493 0.000000 18 H 4.293048 5.010105 0.000000 19 H 2.924424 4.137628 1.803816 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737618 -1.266498 0.353373 2 6 0 -0.605333 -0.665232 0.163716 3 6 0 -0.779365 0.731224 0.223650 4 6 0 0.426554 1.614562 0.372690 5 1 0 -1.601613 -2.569763 -0.096387 6 6 0 -1.724958 -1.489848 -0.040627 7 6 0 -2.060227 1.284353 0.097570 8 6 0 -3.168614 0.455848 -0.087024 9 6 0 -2.997994 -0.931198 -0.162359 10 1 0 -2.192617 2.364886 0.141526 11 1 0 -4.163296 0.888361 -0.177788 12 1 0 -3.861679 -1.577124 -0.315079 13 16 0 2.087335 -0.325008 -0.473130 14 8 0 1.418347 1.211431 -0.579565 15 8 0 3.157709 -0.325357 0.527085 16 1 0 0.969961 -1.339641 1.439353 17 1 0 0.789657 -2.307253 -0.016668 18 1 0 0.234141 2.670697 0.095471 19 1 0 0.853548 1.582106 1.393569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254505 0.6885821 0.5673182 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60933 -0.58626 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03006 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.020717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207558 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 4.125065 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166745 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.111153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851096 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854124 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779676 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.558810 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703588 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790845 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811375 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 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 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.861598 Mulliken charges: 1 1 C -0.611896 2 C 0.095692 3 C -0.100482 4 C -0.020717 5 H 0.153593 6 C -0.207558 7 C -0.125065 8 C -0.166745 9 C -0.111153 10 H 0.148904 11 H 0.150862 12 H 0.145876 13 S 1.220324 14 O -0.558810 15 O -0.703588 16 H 0.209155 17 H 0.188625 18 H 0.154582 19 H 0.138402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214117 2 C 0.095692 3 C -0.100482 4 C 0.272267 6 C -0.053965 7 C 0.023839 8 C -0.015883 9 C 0.034722 13 S 1.220324 14 O -0.558810 15 O -0.703588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9712 Y= -0.9217 Z= -0.8326 Tot= 4.1609 N-N= 3.411010614050D+02 E-N=-6.104196110723D+02 KE=-3.436849686655D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|LEM215|29-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.9674475247,-0.263519479,-0.3477327235|C,-5.299 0547417,1.0392867821,-0.1090793435|C,-6.0323689004,2.2406404407,-0.163 5450175|C,-7.5209014528,2.1827675976,-0.357610073|H,-3.3405786021,0.16 57842057,0.188963317|C,-3.9161722588,1.0880278018,0.1370244119|C,-5.38 05873815,3.4685467417,0.0093171056|C,-4.0034785702,3.507688023,0.23527 43606|C,-3.273819036,2.3154695221,0.3052493654|H,-5.9498464047,4.39664 70762,-0.0304929985|H,-3.4989651473,4.4637261837,0.3623709983|H,-2.200 7920027,2.3455093249,0.4901940027|S,-7.6331401131,-0.3874801681,0.4277 335699|O,-8.0720303551,1.2280714496,0.5576868932|O,-8.4396945425,-1.03 24759915,-0.6112952149|H,-6.0715042376,-0.4411257697,-1.4414947932|H,- 5.369786627,-1.1177664364,0.0208770004|H,-8.0374655747,3.1219974727,-0 .074231501|H,-7.804283427,1.9141724229,-1.39352609||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0789678|RMSD=6.082e-009|RMSF=1.409e-005|Dipole= 1.4369719,0.6830787,0.3852582|PG=C01 [X(C8H8O2S1)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 20:42:55 2018. 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.9674475247,-0.263519479,-0.3477327235 C,0,-5.2990547417,1.0392867821,-0.1090793435 C,0,-6.0323689004,2.2406404407,-0.1635450175 C,0,-7.5209014528,2.1827675976,-0.357610073 H,0,-3.3405786021,0.1657842057,0.188963317 C,0,-3.9161722588,1.0880278018,0.1370244119 C,0,-5.3805873815,3.4685467417,0.0093171056 C,0,-4.0034785702,3.507688023,0.2352743606 C,0,-3.273819036,2.3154695221,0.3052493654 H,0,-5.9498464047,4.3966470762,-0.0304929985 H,0,-3.4989651473,4.4637261837,0.3623709983 H,0,-2.2007920027,2.3455093249,0.4901940027 S,0,-7.6331401131,-0.3874801681,0.4277335699 O,0,-8.0720303551,1.2280714496,0.5576868932 O,0,-8.4396945425,-1.0324759915,-0.6112952149 H,0,-6.0715042376,-0.4411257697,-1.4414947932 H,0,-5.369786627,-1.1177664364,0.0208770004 H,0,-8.0374655747,3.1219974727,-0.074231501 H,0,-7.804283427,1.9141724229,-1.39352609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8415 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.113 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.1058 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4055 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5022 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4328 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.1087 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3961 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.5082 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.8979 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.4117 calculate D2E/DX2 analytically ! ! A4 A(13,1,16) 108.5737 calculate D2E/DX2 analytically ! ! A5 A(13,1,17) 107.2474 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 104.7643 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5446 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.1267 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.3046 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.2097 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.0397 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.7124 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 108.9221 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 113.3283 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 112.5736 calculate D2E/DX2 analytically ! ! A16 A(14,4,18) 102.8242 calculate D2E/DX2 analytically ! ! A17 A(14,4,19) 109.7331 calculate D2E/DX2 analytically ! ! A18 A(18,4,19) 108.9917 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 119.9561 calculate D2E/DX2 analytically ! ! A20 A(2,6,9) 120.2987 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 119.7433 calculate D2E/DX2 analytically ! ! A22 A(3,7,8) 120.2314 calculate D2E/DX2 analytically ! ! A23 A(3,7,10) 119.9384 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.83 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.9 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.0497 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 120.0495 calculate D2E/DX2 analytically ! ! A28 A(6,9,8) 120.2156 calculate D2E/DX2 analytically ! ! A29 A(6,9,12) 119.8779 calculate D2E/DX2 analytically ! ! A30 A(8,9,12) 119.9065 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 101.7853 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 103.236 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 109.5478 calculate D2E/DX2 analytically ! ! A34 A(4,14,13) 119.4127 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -40.5675 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,6) 141.2302 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 81.2254 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,6) -96.9769 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -162.5149 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 19.2828 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 23.844 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 137.4347 calculate D2E/DX2 analytically ! ! D9 D(16,1,13,14) -98.6837 calculate D2E/DX2 analytically ! ! D10 D(16,1,13,15) 14.907 calculate D2E/DX2 analytically ! ! D11 D(17,1,13,14) 148.6212 calculate D2E/DX2 analytically ! ! D12 D(17,1,13,15) -97.7881 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 4.842 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -177.3906 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -176.9411 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.8263 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,5) -2.2475 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) 177.2549 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,5) 179.5279 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,9) -0.9696 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 48.1383 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,18) 161.9271 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,19) -73.8032 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,14) -129.6137 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,18) -15.8248 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,19) 108.4448 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,8) 0.0351 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,10) -179.8377 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,8) 177.7685 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,10) -2.1043 calculate D2E/DX2 analytically ! ! D31 D(3,4,14,13) -63.2276 calculate D2E/DX2 analytically ! ! D32 D(18,4,14,13) 176.2838 calculate D2E/DX2 analytically ! ! D33 D(19,4,14,13) 60.42 calculate D2E/DX2 analytically ! ! D34 D(2,6,9,8) 0.2508 calculate D2E/DX2 analytically ! ! D35 D(2,6,9,12) -179.6617 calculate D2E/DX2 analytically ! ! D36 D(5,6,9,8) 179.7544 calculate D2E/DX2 analytically ! ! D37 D(5,6,9,12) -0.1582 calculate D2E/DX2 analytically ! ! D38 D(3,7,8,9) -0.7617 calculate D2E/DX2 analytically ! ! D39 D(3,7,8,11) 179.5797 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) 179.1112 calculate D2E/DX2 analytically ! ! D41 D(10,7,8,11) -0.5473 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,6) 0.6201 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,12) -179.4674 calculate D2E/DX2 analytically ! ! D44 D(11,8,9,6) -179.7214 calculate D2E/DX2 analytically ! ! D45 D(11,8,9,12) 0.1912 calculate D2E/DX2 analytically ! ! D46 D(1,13,14,4) 26.6608 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,4) -82.14 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 -5.967448 -0.263519 -0.347733 2 6 0 -5.299055 1.039287 -0.109079 3 6 0 -6.032369 2.240640 -0.163545 4 6 0 -7.520901 2.182768 -0.357610 5 1 0 -3.340579 0.165784 0.188963 6 6 0 -3.916172 1.088028 0.137024 7 6 0 -5.380587 3.468547 0.009317 8 6 0 -4.003479 3.507688 0.235274 9 6 0 -3.273819 2.315470 0.305249 10 1 0 -5.949846 4.396647 -0.030493 11 1 0 -3.498965 4.463726 0.362371 12 1 0 -2.200792 2.345509 0.490194 13 16 0 -7.633140 -0.387480 0.427734 14 8 0 -8.072030 1.228071 0.557687 15 8 0 -8.439695 -1.032476 -0.611295 16 1 0 -6.071504 -0.441126 -1.441495 17 1 0 -5.369787 -1.117766 0.020877 18 1 0 -8.037466 3.121997 -0.074232 19 1 0 -7.804283 1.914172 -1.393526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483580 0.000000 3 C 2.511764 1.408534 0.000000 4 C 2.897868 2.511159 1.502245 0.000000 5 H 2.715287 2.165055 3.416874 4.673549 0.000000 6 C 2.503877 1.405456 2.428404 3.799630 1.088365 7 C 3.794761 2.433510 1.400876 2.523650 3.886148 8 C 4.291745 2.808932 2.425049 3.805153 3.407331 9 C 3.785922 2.429381 2.799101 4.300547 2.153863 10 H 4.670985 3.420756 2.161684 2.734316 4.975605 11 H 5.380010 3.897355 3.411280 4.679435 4.304354 12 H 4.657987 3.415344 3.888361 5.389696 2.478115 13 S 1.841534 2.787792 3.133544 2.689895 4.334651 14 O 2.733843 2.858253 2.388659 1.432814 4.863234 15 O 2.602454 3.795792 4.087663 3.353555 5.298795 16 H 1.112963 2.136266 2.970952 3.187534 3.238007 17 H 1.105807 2.162122 3.428108 3.957786 2.406957 18 H 3.977625 3.440609 2.192072 1.108736 5.556007 19 H 3.034797 2.948118 2.181540 1.107055 5.048346 6 7 8 9 10 6 C 0.000000 7 C 2.797801 0.000000 8 C 2.423227 1.396072 0.000000 9 C 1.395539 2.419842 1.399530 0.000000 10 H 3.887268 1.089500 2.156207 3.406633 0.000000 11 H 3.408839 2.157668 1.088438 2.160778 2.483075 12 H 2.156042 3.406399 2.159936 1.089263 4.305077 13 S 4.009674 4.485310 5.327647 5.130752 5.092281 14 O 4.179441 3.544616 4.674796 4.926357 3.858690 15 O 5.051611 5.477454 6.403888 6.223750 6.001004 16 H 3.078228 4.227027 4.762501 4.298485 5.040811 17 H 2.644242 4.586340 4.827794 4.032500 5.545076 18 H 4.600730 2.680686 4.064185 4.846320 2.446385 19 H 4.259402 3.202866 4.431523 4.855099 3.385185 11 12 13 14 15 11 H 0.000000 12 H 2.487657 0.000000 13 S 6.374157 6.081409 0.000000 14 O 5.605402 5.977011 1.679143 0.000000 15 O 7.454332 7.179691 1.464968 2.571336 0.000000 16 H 5.824900 5.145791 2.436309 3.284060 2.578226 17 H 5.896580 4.717739 2.412803 3.618458 3.135483 18 H 4.752772 5.915088 3.568176 1.996865 4.208310 19 H 5.302751 5.927358 2.940048 2.085583 3.114220 16 17 18 19 16 H 0.000000 17 H 1.757493 0.000000 18 H 4.293048 5.010105 0.000000 19 H 2.924424 4.137628 1.803816 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737618 -1.266498 0.353373 2 6 0 -0.605333 -0.665232 0.163716 3 6 0 -0.779365 0.731224 0.223650 4 6 0 0.426554 1.614562 0.372690 5 1 0 -1.601613 -2.569763 -0.096387 6 6 0 -1.724958 -1.489848 -0.040627 7 6 0 -2.060227 1.284353 0.097570 8 6 0 -3.168614 0.455848 -0.087024 9 6 0 -2.997994 -0.931198 -0.162359 10 1 0 -2.192617 2.364886 0.141526 11 1 0 -4.163296 0.888361 -0.177788 12 1 0 -3.861679 -1.577124 -0.315079 13 16 0 2.087335 -0.325008 -0.473130 14 8 0 1.418347 1.211431 -0.579565 15 8 0 3.157709 -0.325357 0.527085 16 1 0 0.969961 -1.339641 1.439353 17 1 0 0.789657 -2.307253 -0.016668 18 1 0 0.234141 2.670697 0.095471 19 1 0 0.853548 1.582106 1.393569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254505 0.6885821 0.5673182 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 341.1010614050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2_2\exo_prod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677905260E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-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=4.15D-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=4.01D-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 94.48 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 -- -1.16076 -1.11126 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60933 -0.58626 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03006 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904308 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.020717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207558 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 4.125065 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166745 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.111153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851096 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854124 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779676 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.558810 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.703588 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790845 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811375 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 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 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.861598 Mulliken charges: 1 1 C -0.611896 2 C 0.095692 3 C -0.100482 4 C -0.020717 5 H 0.153593 6 C -0.207558 7 C -0.125065 8 C -0.166745 9 C -0.111153 10 H 0.148904 11 H 0.150862 12 H 0.145876 13 S 1.220324 14 O -0.558810 15 O -0.703588 16 H 0.209155 17 H 0.188625 18 H 0.154582 19 H 0.138402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214117 2 C 0.095692 3 C -0.100482 4 C 0.272267 6 C -0.053965 7 C 0.023839 8 C -0.015883 9 C 0.034722 13 S 1.220324 14 O -0.558810 15 O -0.703588 APT charges: 1 1 C -0.820902 2 C 0.210373 3 C -0.146076 4 C 0.101591 5 H 0.180921 6 C -0.271637 7 C -0.105621 8 C -0.263776 9 C -0.104329 10 H 0.173432 11 H 0.194155 12 H 0.181977 13 S 1.587542 14 O -0.760346 15 O -0.817149 16 H 0.207785 17 H 0.214057 18 H 0.129600 19 H 0.108380 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.399060 2 C 0.210373 3 C -0.146076 4 C 0.339572 6 C -0.090716 7 C 0.067812 8 C -0.069622 9 C 0.077647 13 S 1.587542 14 O -0.760346 15 O -0.817149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9712 Y= -0.9217 Z= -0.8326 Tot= 4.1609 N-N= 3.411010614050D+02 E-N=-6.104196110778D+02 KE=-3.436849686793D+01 Exact polarizability: 142.017 -3.483 102.855 8.203 -0.306 38.574 Approx polarizability: 106.389 -5.825 95.497 10.284 -0.283 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 --- -1.3695 -0.5745 -0.1543 0.3048 0.9247 1.2840 Low frequencies --- 46.1210 115.6967 147.1254 Diagonal vibrational polarizability: 36.8161297 35.3978465 54.2196632 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 -- 46.1210 115.6967 147.1254 Red. masses -- 5.4263 4.9221 3.6123 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5096 3.4687 5.3358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 2 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 4 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 5 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 6 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 7 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 8 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 9 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 0.04 0.03 10 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 11 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 12 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 13 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 14 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 15 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 16 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 17 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 18 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 19 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.6793 270.8162 296.5241 Red. masses -- 3.8985 4.8852 5.1599 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4569 3.1990 19.9499 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 2 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 4 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 5 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 6 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 7 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 8 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 9 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 10 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 11 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 12 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 13 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 14 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 15 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 16 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 17 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 18 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 19 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 7 8 9 A A A Frequencies -- 341.1116 351.3833 431.1212 Red. masses -- 3.8792 4.5260 3.4619 Frc consts -- 0.2659 0.3292 0.3791 IR Inten -- 7.5980 13.1114 39.3766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 2 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 3 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 4 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 5 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 6 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 7 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 8 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 9 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 10 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 11 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 12 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 13 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 14 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.03 0.10 -0.15 15 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 16 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 17 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 18 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 19 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 10 11 12 A A A Frequencies -- 445.6572 468.6174 558.2969 Red. masses -- 3.0391 3.5949 4.0358 Frc consts -- 0.3556 0.4651 0.7412 IR Inten -- 9.9700 0.2464 5.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 2 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 5 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 6 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 7 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 8 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 9 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 10 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 11 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 12 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 13 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 14 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 15 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 16 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 17 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 13 14 15 A A A Frequencies -- 578.4928 643.4517 692.1900 Red. masses -- 5.4956 7.7070 4.5226 Frc consts -- 1.0836 1.8800 1.2767 IR Inten -- 5.6335 72.2004 23.6745 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 2 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 3 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 4 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 5 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 6 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 7 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 8 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 9 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 10 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 11 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 12 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 13 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 14 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 15 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 16 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 17 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 18 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 19 1 0.15 0.26 0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.7977 798.4057 831.0069 Red. masses -- 4.7995 1.2224 5.2336 Frc consts -- 1.5602 0.4591 2.1294 IR Inten -- 26.7321 49.9743 8.1593 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 2 6 0.01 -0.03 0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 5 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 6 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 7 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 8 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 9 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 10 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 11 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 12 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 13 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 14 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 17 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 19 20 21 A A A Frequencies -- 862.7375 881.3009 902.3476 Red. masses -- 1.7940 2.9505 1.4699 Frc consts -- 0.7867 1.3502 0.7052 IR Inten -- 82.8429 5.0176 11.7009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 2 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 3 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 4 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 5 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 6 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 7 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 8 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 9 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 10 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 11 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 12 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 13 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 14 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 15 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 16 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 17 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 22 23 24 A A A Frequencies -- 949.1265 971.5930 984.8586 Red. masses -- 1.5611 1.7183 1.7034 Frc consts -- 0.8286 0.9557 0.9734 IR Inten -- 8.7903 6.7380 0.6978 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 0.01 0.02 3 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 0.01 0.00 -0.05 4 6 0.05 -0.06 0.07 0.08 -0.08 0.10 0.03 -0.02 0.03 5 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 -0.02 -0.02 0.28 6 6 0.00 0.02 -0.10 -0.02 0.00 0.08 0.01 0.01 -0.08 7 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 -0.02 0.00 0.10 8 6 -0.01 0.00 0.09 -0.01 0.01 0.00 0.01 0.01 -0.15 9 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 -0.02 -0.02 0.14 10 1 -0.08 0.01 0.37 0.01 0.06 -0.40 0.04 0.03 -0.40 11 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 -0.08 -0.06 0.57 12 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 0.07 0.03 -0.55 13 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.01 0.01 -0.01 15 8 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 16 1 0.17 0.11 -0.05 0.01 0.00 0.00 0.07 0.03 -0.02 17 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 -0.04 -0.01 0.02 18 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 -0.07 -0.06 -0.10 19 1 0.13 0.33 0.02 0.13 0.46 0.05 0.03 0.14 0.02 25 26 27 A A A Frequencies -- 1048.1561 1067.9839 1084.6129 Red. masses -- 1.8446 6.4825 2.4184 Frc consts -- 1.1940 4.3563 1.6762 IR Inten -- 78.9174 151.2615 78.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 2 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 3 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 4 6 -0.06 0.04 0.02 -0.03 0.06 0.01 0.16 -0.10 -0.14 5 1 0.09 -0.02 -0.08 0.21 0.00 0.05 -0.11 -0.05 -0.07 6 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 7 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 8 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 9 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 10 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 11 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 12 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 13 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 14 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 15 8 0.08 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 16 1 0.65 -0.06 -0.12 0.09 0.11 -0.03 0.59 -0.06 -0.11 17 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 -0.52 -0.04 0.06 18 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 19 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 -0.21 -0.01 0.04 28 29 30 A A A Frequencies -- 1103.9784 1131.3753 1150.5000 Red. masses -- 2.5020 1.3007 1.4231 Frc consts -- 1.7966 0.9809 1.1098 IR Inten -- 7.0905 20.5711 8.3903 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 2 6 0.02 0.11 0.05 0.01 0.01 0.00 -0.02 -0.03 -0.01 3 6 0.07 -0.07 0.02 -0.01 -0.02 0.02 -0.03 -0.01 -0.01 4 6 0.12 -0.04 -0.12 -0.03 0.01 0.09 -0.01 0.02 0.00 5 1 0.43 0.02 0.11 0.13 0.00 0.02 0.40 0.00 0.04 6 6 -0.08 -0.03 -0.03 -0.01 -0.01 0.00 0.06 -0.04 0.01 7 6 -0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 0.08 0.01 8 6 -0.02 0.12 0.01 -0.01 0.02 0.00 -0.09 0.03 -0.01 9 6 0.02 -0.11 -0.01 -0.01 -0.03 0.00 -0.08 -0.06 -0.01 10 1 0.39 0.06 0.07 0.18 0.02 0.03 0.46 0.13 0.06 11 1 -0.12 -0.14 -0.02 0.01 0.05 0.01 0.08 0.41 0.03 12 1 -0.15 0.12 0.00 -0.03 0.01 0.00 0.27 -0.51 0.00 13 16 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 14 8 -0.10 0.04 0.09 0.04 0.01 -0.09 0.01 -0.01 0.00 15 8 0.05 0.00 0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 -0.50 -0.01 0.11 0.04 0.03 -0.01 0.12 0.02 -0.03 17 1 0.34 -0.01 0.03 0.00 -0.01 0.01 -0.03 0.01 -0.03 18 1 0.21 0.02 -0.04 0.48 -0.01 -0.34 -0.07 0.02 0.08 19 1 -0.09 -0.10 -0.01 -0.68 0.01 0.34 0.15 0.03 -0.07 31 32 33 A A A Frequencies -- 1156.8567 1199.9274 1236.7747 Red. masses -- 1.4207 1.1321 1.2291 Frc consts -- 1.1203 0.9604 1.1077 IR Inten -- 9.0903 54.8825 25.8831 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 2 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 5 1 0.39 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 6 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 7 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 8 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 9 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 10 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 11 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 12 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 13 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 14 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 17 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 -0.26 0.07 -0.26 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 19 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9263 1265.1565 1268.6098 Red. masses -- 1.2913 1.2155 1.1293 Frc consts -- 1.1810 1.1463 1.0708 IR Inten -- 29.8992 18.2025 26.2339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 2 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 3 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 4 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 5 1 -0.07 -0.01 -0.01 0.18 0.00 0.03 0.01 0.02 0.00 6 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 7 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 8 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 9 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 10 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 11 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 12 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 0.00 0.00 13 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.31 -0.27 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 17 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 18 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.45 0.17 0.48 19 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 37 38 39 A A A Frequencies -- 1272.8966 1294.1332 1354.1286 Red. masses -- 1.8475 1.5715 4.1440 Frc consts -- 1.7637 1.5507 4.4770 IR Inten -- 24.3868 39.6222 5.3275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 2 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 3 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 4 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 5 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 6 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 7 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 8 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 9 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 10 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 11 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 12 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 17 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 18 1 0.04 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 19 1 0.00 -0.15 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 40 41 42 A A A Frequencies -- 1490.1871 1532.3172 1638.7891 Red. masses -- 4.9351 5.0442 10.4076 Frc consts -- 6.4570 6.9781 16.4683 IR Inten -- 14.7372 38.8802 4.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 2 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 5 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.02 0.08 0.00 6 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 7 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 8 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 9 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 10 1 0.05 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 11 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 12 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 17 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 19 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 43 44 45 A A A Frequencies -- 1649.9017 2653.0158 2655.3459 Red. masses -- 10.9557 1.0842 1.0856 Frc consts -- 17.5715 4.4963 4.5099 IR Inten -- 16.7940 66.1420 89.3635 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.01 -0.04 -0.07 0.00 0.02 0.03 2 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 0.03 -0.04 0.06 5 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.02 -0.03 0.16 -0.08 0.71 -0.07 0.04 -0.32 17 1 -0.01 0.00 0.02 -0.04 0.51 0.15 0.02 -0.23 -0.07 18 1 0.12 0.02 -0.01 -0.04 0.23 -0.04 -0.09 0.52 -0.10 19 1 -0.02 -0.07 0.02 -0.13 -0.01 -0.31 -0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2720.0138 2734.3937 2747.4204 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5590 4.6269 4.7569 IR Inten -- 60.4833 89.6370 14.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 10 1 -0.01 0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 11 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 12 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.03 -0.12 0.02 -0.57 -0.01 0.00 -0.03 17 1 0.00 -0.06 -0.02 -0.04 0.75 0.27 0.00 0.05 0.02 18 1 0.15 -0.76 0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.22 0.03 -0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.0893 2757.7870 2766.7530 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7884 213.2899 135.8635 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 6 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 7 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 8 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 9 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 10 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 11 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 12 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 744.084952620.952823181.17994 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00617 -0.00941 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) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42545 0.68858 0.56732 Zero-point vibrational energy 356047.5 (Joules/Mol) 85.09739 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.46 211.68 340.53 389.64 (Kelvin) 426.63 490.78 505.56 620.29 641.20 674.24 803.26 832.32 925.78 995.91 1068.72 1148.73 1195.63 1241.29 1267.99 1298.28 1365.58 1397.90 1416.99 1508.06 1536.59 1560.51 1588.38 1627.79 1655.31 1664.46 1726.43 1779.44 1792.61 1820.28 1825.24 1831.41 1861.97 1948.29 2144.04 2204.66 2357.85 2373.84 3817.09 3820.45 3913.49 3934.18 3952.92 3959.64 3967.84 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 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 1.436 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 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644463D-46 -46.190802 -106.358253 Total V=0 0.153441D+17 16.185942 37.269510 Vib (Bot) 0.844311D-60 -60.073498 -138.324340 Vib (Bot) 1 0.448381D+01 0.651647 1.500473 Vib (Bot) 2 0.176805D+01 0.247495 0.569878 Vib (Bot) 3 0.137934D+01 0.139671 0.321604 Vib (Bot) 4 0.829713D+00 -0.081072 -0.186676 Vib (Bot) 5 0.713329D+00 -0.146710 -0.337812 Vib (Bot) 6 0.642603D+00 -0.192057 -0.442229 Vib (Bot) 7 0.543970D+00 -0.264425 -0.608861 Vib (Bot) 8 0.524594D+00 -0.280176 -0.645130 Vib (Bot) 9 0.403799D+00 -0.393835 -0.906838 Vib (Bot) 10 0.386149D+00 -0.413245 -0.951531 Vib (Bot) 11 0.360359D+00 -0.443264 -1.020654 Vib (Bot) 12 0.278848D+00 -0.554632 -1.277087 Vib (Bot) 13 0.263810D+00 -0.578709 -1.332527 Vib (V=0) 0.201024D+03 2.303247 5.303422 Vib (V=0) 1 0.501160D+01 0.699976 1.611755 Vib (V=0) 2 0.233739D+01 0.368731 0.849035 Vib (V=0) 3 0.196717D+01 0.293841 0.676594 Vib (V=0) 4 0.146872D+01 0.166940 0.384393 Vib (V=0) 5 0.137111D+01 0.137073 0.315623 Vib (V=0) 6 0.131421D+01 0.118665 0.273236 Vib (V=0) 7 0.123885D+01 0.093020 0.214186 Vib (V=0) 8 0.122471D+01 0.088032 0.202701 Vib (V=0) 9 0.114269D+01 0.057929 0.133387 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111633D+01 0.047791 0.110044 Vib (V=0) 12 0.107250D+01 0.030397 0.069992 Vib (V=0) 13 0.106533D+01 0.027483 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891623D+06 5.950181 13.700799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053271 0.000034014 -0.000022087 2 6 0.000006068 0.000004215 0.000006803 3 6 0.000020792 0.000030705 0.000004317 4 6 -0.000019172 -0.000031188 0.000004688 5 1 0.000004131 -0.000000422 -0.000000635 6 6 -0.000007568 -0.000011418 0.000003113 7 6 -0.000023045 -0.000020550 -0.000006646 8 6 0.000009674 -0.000003659 0.000004552 9 6 0.000008190 0.000013034 -0.000002434 10 1 0.000000012 -0.000001315 -0.000001280 11 1 -0.000000584 0.000000730 -0.000001565 12 1 0.000000076 -0.000001493 0.000002117 13 16 0.000009164 -0.000002076 -0.000016753 14 8 0.000012515 0.000012011 -0.000002339 15 8 0.000001467 -0.000002344 0.000005998 16 1 0.000008419 -0.000010241 0.000012688 17 1 0.000021016 -0.000026206 0.000006612 18 1 -0.000001020 0.000009977 0.000000940 19 1 0.000003138 0.000006228 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053271 RMS 0.000014091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033807 RMS 0.000005926 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04168 0.04468 Eigenvalues --- 0.06089 0.07069 0.08310 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19369 0.21233 0.24581 0.25089 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27384 Eigenvalues --- 0.27934 0.28123 0.33876 0.38443 0.40296 Eigenvalues --- 0.48161 0.49199 0.52692 0.53113 0.53612 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 68.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018657 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80356 0.00001 0.00000 0.00003 0.00003 2.80359 R2 3.47999 -0.00002 0.00000 -0.00015 -0.00015 3.47985 R3 2.10320 -0.00001 0.00000 -0.00006 -0.00006 2.10314 R4 2.08967 0.00003 0.00000 0.00017 0.00017 2.08984 R5 2.66174 0.00000 0.00000 0.00003 0.00003 2.66178 R6 2.65593 0.00000 0.00000 -0.00003 -0.00003 2.65590 R7 2.83883 0.00001 0.00000 0.00005 0.00005 2.83888 R8 2.64727 -0.00003 0.00000 -0.00009 -0.00009 2.64719 R9 2.70763 -0.00001 0.00000 -0.00008 -0.00008 2.70755 R10 2.09521 0.00001 0.00000 0.00005 0.00005 2.09525 R11 2.09203 0.00000 0.00000 -0.00002 -0.00002 2.09201 R12 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R13 2.63719 0.00001 0.00000 0.00006 0.00006 2.63724 R14 2.63819 0.00001 0.00000 0.00006 0.00006 2.63825 R15 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R16 2.64473 0.00000 0.00000 -0.00004 -0.00004 2.64469 R17 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R18 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R19 3.17312 0.00000 0.00000 0.00002 0.00002 3.17314 R20 2.76839 0.00000 0.00000 -0.00001 -0.00001 2.76838 A1 1.98109 0.00000 0.00000 0.00008 0.00008 1.98117 A2 1.91808 0.00001 0.00000 0.00008 0.00008 1.91816 A3 1.96195 0.00000 0.00000 -0.00011 -0.00011 1.96184 A4 1.89497 0.00000 0.00000 0.00014 0.00014 1.89511 A5 1.87182 0.00000 0.00000 -0.00002 -0.00002 1.87180 A6 1.82848 -0.00001 0.00000 -0.00019 -0.00019 1.82830 A7 2.10390 0.00000 0.00000 0.00001 0.00001 2.10391 A8 2.09661 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A10 2.08060 0.00000 0.00000 -0.00003 -0.00003 2.08057 A11 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A12 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A13 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A14 1.97795 -0.00001 0.00000 -0.00008 -0.00008 1.97787 A15 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A16 1.79462 0.00000 0.00000 0.00004 0.00004 1.79466 A17 1.91520 0.00000 0.00000 0.00010 0.00010 1.91530 A18 1.90226 0.00000 0.00000 -0.00003 -0.00003 1.90223 A19 2.09363 0.00000 0.00000 0.00005 0.00005 2.09368 A20 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A21 2.08992 0.00000 0.00000 -0.00005 -0.00005 2.08987 A22 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A23 2.09332 0.00000 0.00000 0.00002 0.00002 2.09334 A24 2.09143 0.00000 0.00000 -0.00002 -0.00002 2.09141 A25 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A26 2.09526 0.00000 0.00000 -0.00003 -0.00003 2.09523 A27 2.09526 0.00000 0.00000 0.00003 0.00003 2.09528 A28 2.09816 0.00000 0.00000 -0.00001 -0.00001 2.09815 A29 2.09226 0.00000 0.00000 -0.00003 -0.00003 2.09224 A30 2.09276 0.00000 0.00000 0.00004 0.00004 2.09280 A31 1.77649 0.00000 0.00000 -0.00003 -0.00003 1.77646 A32 1.80181 0.00000 0.00000 0.00007 0.00007 1.80188 A33 1.91197 0.00000 0.00000 0.00008 0.00008 1.91205 A34 2.08414 0.00000 0.00000 -0.00001 -0.00001 2.08414 D1 -0.70804 0.00000 0.00000 0.00005 0.00005 -0.70799 D2 2.46493 0.00000 0.00000 0.00009 0.00009 2.46502 D3 1.41765 0.00001 0.00000 0.00035 0.00035 1.41800 D4 -1.69257 0.00001 0.00000 0.00039 0.00039 -1.69218 D5 -2.83642 0.00000 0.00000 0.00010 0.00010 -2.83632 D6 0.33655 0.00000 0.00000 0.00014 0.00014 0.33669 D7 0.41616 0.00000 0.00000 -0.00028 -0.00028 0.41587 D8 2.39869 0.00001 0.00000 -0.00019 -0.00019 2.39850 D9 -1.72236 -0.00001 0.00000 -0.00054 -0.00054 -1.72290 D10 0.26018 0.00000 0.00000 -0.00045 -0.00045 0.25973 D11 2.59393 0.00000 0.00000 -0.00038 -0.00038 2.59355 D12 -1.70672 0.00000 0.00000 -0.00029 -0.00029 -1.70701 D13 0.08451 0.00000 0.00000 0.00020 0.00020 0.08470 D14 -3.09605 0.00000 0.00000 0.00018 0.00018 -3.09587 D15 -3.08820 0.00000 0.00000 0.00015 0.00015 -3.08805 D16 0.01442 0.00000 0.00000 0.00014 0.00014 0.01456 D17 -0.03923 0.00000 0.00000 -0.00007 -0.00007 -0.03930 D18 3.09368 0.00000 0.00000 -0.00012 -0.00012 3.09356 D19 3.13335 0.00000 0.00000 -0.00003 -0.00003 3.13333 D20 -0.01692 0.00000 0.00000 -0.00008 -0.00008 -0.01700 D21 0.84017 0.00000 0.00000 -0.00020 -0.00020 0.83997 D22 2.82616 0.00000 0.00000 -0.00019 -0.00019 2.82597 D23 -1.28811 0.00000 0.00000 -0.00031 -0.00031 -1.28842 D24 -2.26219 0.00000 0.00000 -0.00018 -0.00018 -2.26237 D25 -0.27620 0.00000 0.00000 -0.00018 -0.00018 -0.27637 D26 1.89272 0.00000 0.00000 -0.00029 -0.00029 1.89243 D27 0.00061 0.00000 0.00000 -0.00010 -0.00010 0.00051 D28 -3.13876 0.00000 0.00000 -0.00010 -0.00010 -3.13886 D29 3.10265 0.00000 0.00000 -0.00012 -0.00012 3.10252 D30 -0.03673 0.00000 0.00000 -0.00012 -0.00012 -0.03685 D31 -1.10353 0.00000 0.00000 -0.00016 -0.00016 -1.10369 D32 3.07673 0.00000 0.00000 -0.00010 -0.00010 3.07664 D33 1.05453 0.00000 0.00000 -0.00012 -0.00012 1.05441 D34 0.00438 0.00000 0.00000 -0.00002 -0.00002 0.00436 D35 -3.13569 0.00000 0.00000 -0.00005 -0.00005 -3.13574 D36 3.13731 0.00000 0.00000 -0.00007 -0.00007 3.13724 D37 -0.00276 0.00000 0.00000 -0.00010 -0.00010 -0.00286 D38 -0.01329 0.00000 0.00000 0.00001 0.00001 -0.01328 D39 3.13426 0.00000 0.00000 -0.00002 -0.00002 3.13424 D40 3.12608 0.00000 0.00000 0.00001 0.00001 3.12609 D41 -0.00955 0.00000 0.00000 -0.00002 -0.00002 -0.00957 D42 0.01082 0.00000 0.00000 0.00005 0.00005 0.01087 D43 -3.13230 0.00000 0.00000 0.00008 0.00008 -3.13221 D44 -3.13673 0.00000 0.00000 0.00008 0.00008 -3.13665 D45 0.00334 0.00000 0.00000 0.00011 0.00011 0.00345 D46 0.46532 0.00000 0.00000 0.00035 0.00035 0.46567 D47 -1.43361 0.00000 0.00000 0.00026 0.00026 -1.43336 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.579795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8415 -DE/DX = 0.0 ! ! R3 R(1,16) 1.113 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1058 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4055 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5022 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4328 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1087 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1071 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R13 R(6,9) 1.3955 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3961 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0895 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3995 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0893 -DE/DX = 0.0 ! ! R19 R(13,14) 1.6791 -DE/DX = 0.0 ! ! R20 R(13,15) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.5082 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.8979 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.4117 -DE/DX = 0.0 ! ! A4 A(13,1,16) 108.5737 -DE/DX = 0.0 ! ! A5 A(13,1,17) 107.2474 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.7643 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5446 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1267 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.3046 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2097 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.0397 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7124 -DE/DX = 0.0 ! ! A13 A(3,4,14) 108.9221 -DE/DX = 0.0 ! ! A14 A(3,4,18) 113.3283 -DE/DX = 0.0 ! ! A15 A(3,4,19) 112.5736 -DE/DX = 0.0 ! ! A16 A(14,4,18) 102.8242 -DE/DX = 0.0 ! ! A17 A(14,4,19) 109.7331 -DE/DX = 0.0 ! ! A18 A(18,4,19) 108.9917 -DE/DX = 0.0 ! ! A19 A(2,6,5) 119.9561 -DE/DX = 0.0 ! ! A20 A(2,6,9) 120.2987 -DE/DX = 0.0 ! ! A21 A(5,6,9) 119.7433 -DE/DX = 0.0 ! ! A22 A(3,7,8) 120.2314 -DE/DX = 0.0 ! ! A23 A(3,7,10) 119.9384 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.83 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.0497 -DE/DX = 0.0 ! ! A27 A(9,8,11) 120.0495 -DE/DX = 0.0 ! ! A28 A(6,9,8) 120.2156 -DE/DX = 0.0 ! ! A29 A(6,9,12) 119.8779 -DE/DX = 0.0 ! ! A30 A(8,9,12) 119.9065 -DE/DX = 0.0 ! ! A31 A(1,13,14) 101.7853 -DE/DX = 0.0 ! ! A32 A(1,13,15) 103.236 -DE/DX = 0.0 ! ! A33 A(14,13,15) 109.5478 -DE/DX = 0.0 ! ! A34 A(4,14,13) 119.4127 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -40.5675 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) 141.2302 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 81.2254 -DE/DX = 0.0 ! ! D4 D(16,1,2,6) -96.9769 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -162.5149 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 19.2828 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 23.844 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 137.4347 -DE/DX = 0.0 ! ! D9 D(16,1,13,14) -98.6837 -DE/DX = 0.0 ! ! D10 D(16,1,13,15) 14.907 -DE/DX = 0.0 ! ! D11 D(17,1,13,14) 148.6212 -DE/DX = 0.0 ! ! D12 D(17,1,13,15) -97.7881 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 4.842 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -177.3906 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -176.9411 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.8263 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) -2.2475 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) 177.2549 -DE/DX = 0.0 ! ! D19 D(3,2,6,5) 179.5279 -DE/DX = 0.0 ! ! D20 D(3,2,6,9) -0.9696 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 48.1383 -DE/DX = 0.0 ! ! D22 D(2,3,4,18) 161.9271 -DE/DX = 0.0 ! ! D23 D(2,3,4,19) -73.8032 -DE/DX = 0.0 ! ! D24 D(7,3,4,14) -129.6137 -DE/DX = 0.0 ! ! D25 D(7,3,4,18) -15.8248 -DE/DX = 0.0 ! ! D26 D(7,3,4,19) 108.4448 -DE/DX = 0.0 ! ! D27 D(2,3,7,8) 0.0351 -DE/DX = 0.0 ! ! D28 D(2,3,7,10) -179.8377 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 177.7685 -DE/DX = 0.0 ! ! D30 D(4,3,7,10) -2.1043 -DE/DX = 0.0 ! ! D31 D(3,4,14,13) -63.2276 -DE/DX = 0.0 ! ! D32 D(18,4,14,13) 176.2838 -DE/DX = 0.0 ! ! D33 D(19,4,14,13) 60.42 -DE/DX = 0.0 ! ! D34 D(2,6,9,8) 0.2508 -DE/DX = 0.0 ! ! D35 D(2,6,9,12) -179.6617 -DE/DX = 0.0 ! ! D36 D(5,6,9,8) 179.7544 -DE/DX = 0.0 ! ! D37 D(5,6,9,12) -0.1582 -DE/DX = 0.0 ! ! D38 D(3,7,8,9) -0.7617 -DE/DX = 0.0 ! ! D39 D(3,7,8,11) 179.5797 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) 179.1112 -DE/DX = 0.0 ! ! D41 D(10,7,8,11) -0.5473 -DE/DX = 0.0 ! ! D42 D(7,8,9,6) 0.6201 -DE/DX = 0.0 ! ! D43 D(7,8,9,12) -179.4674 -DE/DX = 0.0 ! ! D44 D(11,8,9,6) -179.7214 -DE/DX = 0.0 ! ! D45 D(11,8,9,12) 0.1912 -DE/DX = 0.0 ! ! D46 D(1,13,14,4) 26.6608 -DE/DX = 0.0 ! ! 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