Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8692. 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 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xyl ylene-SO2_opt.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; -------------------------------------- WLT_tutorial_method 3_xylylene-SO2_opt -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.32323 -0.03175 0.00026 C -5.60129 1.19337 0.00026 C -6.31916 2.41723 0.00063 C -7.74058 2.38786 0.00079 H -3.63222 0.2684 0.00002 H -6.00917 -0.58135 0.86294 C -4.17957 1.22291 0. C -5.59641 3.64196 0.00075 H -8.06625 2.93091 -0.86173 C -4.22355 3.64203 0.00048 C -3.50754 2.42014 0.00002 H -6.16087 4.5865 0.00101 H -3.66286 4.58836 0.0003 H -2.40791 2.4466 -0.00017 S -7.69603 -0.03175 0.00026 O -8.41208 1.18989 0.0005 O -8.7388 -1.11235 -0.53159 H -8.06605 2.93038 0.86372 H -6.00917 -0.58135 -0.86241 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(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3728 estimate D2E/DX2 ! ! R4 R(1,19) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4189 estimate D2E/DX2 ! ! R6 R(2,7) 1.422 estimate D2E/DX2 ! ! R7 R(3,4) 1.4217 estimate D2E/DX2 ! ! R8 R(3,8) 1.4221 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,16) 1.3733 estimate D2E/DX2 ! ! R11 R(4,18) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.1003 estimate D2E/DX2 ! ! R13 R(7,11) 1.3729 estimate D2E/DX2 ! ! R14 R(8,10) 1.3729 estimate D2E/DX2 ! ! R15 R(8,12) 1.1003 estimate D2E/DX2 ! ! R16 R(10,11) 1.4162 estimate D2E/DX2 ! ! R17 R(10,13) 1.1 estimate D2E/DX2 ! ! R18 R(11,14) 1.0999 estimate D2E/DX2 ! ! R19 R(15,16) 1.416 estimate D2E/DX2 ! ! R20 R(15,17) 1.5931 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.0683 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.5099 estimate D2E/DX2 ! ! A3 A(2,1,19) 107.0683 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.0683 estimate D2E/DX2 ! ! A5 A(6,1,19) 107.4603 estimate D2E/DX2 ! ! A6 A(15,1,19) 107.0683 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.7004 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.0596 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.73 estimate D2E/DX2 ! ! A13 A(3,4,9) 107.081 estimate D2E/DX2 ! ! A14 A(3,4,16) 120.4559 estimate D2E/DX2 ! ! A15 A(3,4,18) 107.081 estimate D2E/DX2 ! ! A16 A(9,4,16) 107.081 estimate D2E/DX2 ! ! A17 A(9,4,18) 107.469 estimate D2E/DX2 ! ! A18 A(16,4,18) 107.081 estimate D2E/DX2 ! ! A19 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.4968 estimate D2E/DX2 ! ! A21 A(5,7,11) 120.8623 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.5491 estimate D2E/DX2 ! ! A23 A(3,8,12) 118.5913 estimate D2E/DX2 ! ! A24 A(10,8,12) 120.8596 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.3669 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.6492 estimate D2E/DX2 ! ! A27 A(11,10,13) 118.9839 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.3239 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.685 estimate D2E/DX2 ! ! A30 A(10,11,14) 118.991 estimate D2E/DX2 ! ! A31 A(1,15,16) 120.3763 estimate D2E/DX2 ! ! A32 A(1,15,17) 130.8863 estimate D2E/DX2 ! ! A33 A(16,15,17) 104.729 estimate D2E/DX2 ! ! A34 A(4,16,15) 120.3516 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -122.4835 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 57.5119 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.0171 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -179.9875 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 122.5177 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -57.487 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -0.011 estimate D2E/DX2 ! ! D8 D(2,1,15,17) 153.7943 estimate D2E/DX2 ! ! D9 D(6,1,15,16) 122.4896 estimate D2E/DX2 ! ! D10 D(6,1,15,17) -83.7051 estimate D2E/DX2 ! ! D11 D(19,1,15,16) -122.5115 estimate D2E/DX2 ! ! D12 D(19,1,15,17) 31.2937 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 179.9947 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 179.995 estimate D2E/DX2 ! ! D16 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D17 D(1,2,7,5) -0.0135 estimate D2E/DX2 ! ! D18 D(1,2,7,11) -179.9995 estimate D2E/DX2 ! ! D19 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D20 D(3,2,7,11) -0.0042 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -122.4935 estimate D2E/DX2 ! ! D22 D(2,3,4,16) -0.004 estimate D2E/DX2 ! ! D23 D(2,3,4,18) 122.4854 estimate D2E/DX2 ! ! D24 D(8,3,4,9) 57.5022 estimate D2E/DX2 ! ! D25 D(8,3,4,16) 179.9916 estimate D2E/DX2 ! ! D26 D(8,3,4,18) -57.519 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 0.0014 estimate D2E/DX2 ! ! D28 D(2,3,8,12) 179.9984 estimate D2E/DX2 ! ! D29 D(4,3,8,10) -179.9942 estimate D2E/DX2 ! ! D30 D(4,3,8,12) 0.0027 estimate D2E/DX2 ! ! D31 D(3,4,16,15) 0.0104 estimate D2E/DX2 ! ! D32 D(9,4,16,15) 122.4998 estimate D2E/DX2 ! ! D33 D(18,4,16,15) -122.479 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.0084 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.9987 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.9773 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.013 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.0027 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.9839 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.9941 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.013 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.0078 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.9982 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.9892 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.0203 estimate D2E/DX2 ! ! D46 D(1,15,16,4) -0.0029 estimate D2E/DX2 ! ! D47 D(17,15,16,4) -159.8175 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 -6.323232 -0.031754 0.000263 2 6 0 -5.601294 1.193367 0.000263 3 6 0 -6.319164 2.417233 0.000633 4 6 0 -7.740580 2.387860 0.000787 5 1 0 -3.632221 0.268402 0.000020 6 1 0 -6.009174 -0.581351 0.862939 7 6 0 -4.179567 1.222910 0.000000 8 6 0 -5.596414 3.641959 0.000748 9 1 0 -8.066246 2.930906 -0.861734 10 6 0 -4.223553 3.642027 0.000475 11 6 0 -3.507541 2.420135 0.000016 12 1 0 -6.160870 4.586500 0.001008 13 1 0 -3.662861 4.588358 0.000297 14 1 0 -2.407913 2.446600 -0.000166 15 16 0 -7.696033 -0.031754 0.000263 16 8 0 -8.412085 1.189885 0.000497 17 8 0 -8.738804 -1.112350 -0.531589 18 1 0 -8.066048 2.930378 0.863715 19 1 0 -6.009174 -0.581351 -0.862413 --------------------------------------------------------------------- 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 H 1.070000 2.014994 3.135470 3.543626 2.667699 7 C 2.483844 1.422034 2.450364 3.746722 1.100306 8 C 3.744921 2.448597 1.422083 2.483991 3.903709 9 H 3.543796 3.136570 2.014903 1.070000 5.243294 10 C 4.231468 2.809645 2.427284 3.733954 3.425058 11 C 3.733614 2.426677 2.811625 4.233162 2.155342 12 H 4.621107 3.438965 2.175035 2.707305 5.004002 13 H 5.331323 3.909410 3.430704 4.633571 4.320065 14 H 4.633785 3.430492 3.911361 5.332991 2.498695 15 S 1.372801 2.426696 2.809503 2.420024 4.074882 16 O 2.419857 2.810793 2.426253 1.373340 4.867877 17 O 2.699175 3.929780 4.312294 3.678498 5.316605 18 H 3.543611 3.136522 2.014903 1.070000 5.243177 19 H 1.070000 2.014994 3.135674 3.543882 2.667542 6 7 8 9 10 6 H 0.000000 7 C 2.710625 0.000000 8 C 4.330138 2.803436 0.000000 9 H 4.420633 4.331987 2.711004 0.000000 10 C 4.665749 2.419517 1.372861 4.001923 0.000000 11 C 4.001466 1.372941 2.419968 4.667472 1.416225 12 H 5.241434 3.903755 1.100349 2.667541 2.155279 13 H 5.742407 3.404883 2.152742 4.783309 1.099963 14 H 4.783568 2.153178 3.405205 5.744005 2.173843 15 S 1.972754 3.733593 4.231379 3.107644 5.055174 16 O 3.107260 4.232647 3.733721 1.973373 4.853535 17 O 3.110876 5.150017 5.723762 4.112086 6.578350 18 H 4.069763 4.331996 2.711117 1.725449 4.002050 19 H 1.725353 2.710457 4.330331 4.070319 4.665827 11 12 13 14 15 11 C 0.000000 12 H 3.425389 0.000000 13 H 2.173779 2.498010 0.000000 14 H 1.099946 4.320169 2.482342 0.000000 15 S 4.853373 4.866723 6.132855 5.840073 0.000000 16 O 5.056488 4.074919 5.839927 6.134282 1.416027 17 O 6.334601 6.277444 7.651548 7.282083 1.593088 18 H 4.667581 2.667716 4.783560 5.744113 3.107521 19 H 4.001359 5.241679 5.742417 4.783414 1.972754 16 17 18 19 16 O 0.000000 17 O 2.385403 0.000000 18 H 1.973373 4.329333 0.000000 19 H 3.107390 2.800408 4.420689 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 -0.780894 -1.130797 0.100716 2 6 0 0.548968 -0.630974 0.039387 3 6 0 0.757807 0.771998 0.004151 4 6 0 -0.366543 1.641717 0.030812 5 1 0 1.501049 -2.587079 0.040618 6 1 0 -0.847746 -1.738698 0.978718 7 6 0 1.673662 -1.500758 0.012605 8 6 0 2.088058 1.271006 -0.057061 9 1 0 -0.312825 2.251814 -0.846568 10 6 0 3.156250 0.408974 -0.081816 11 6 0 2.947199 -0.991297 -0.046714 12 1 0 2.241120 2.360322 -0.084095 13 1 0 4.185845 0.793145 -0.129421 14 1 0 3.819357 -1.661214 -0.067550 15 16 0 -1.849008 -0.268755 0.125194 16 8 0 -1.640155 1.131340 0.089878 17 8 0 -3.358466 -0.465091 -0.344824 18 1 0 -0.246212 2.285086 0.877274 19 1 0 -0.914533 -1.772503 -0.745011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7419433 0.7131245 0.5734898 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 346.5802723564 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) = 0.205307414977 A.U. after 25 cycles NFock= 24 Conv=0.43D-08 -V/T= 1.0059 ********************************************************************** 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 -- -1.27369 -1.14425 -1.11839 -1.04585 -0.99221 Alpha occ. eigenvalues -- -0.92592 -0.90823 -0.82940 -0.80279 -0.70029 Alpha occ. eigenvalues -- -0.68109 -0.66628 -0.64752 -0.59654 -0.59505 Alpha occ. eigenvalues -- -0.57740 -0.55175 -0.54555 -0.51200 -0.50422 Alpha occ. eigenvalues -- -0.49004 -0.46496 -0.44993 -0.44198 -0.38198 Alpha occ. eigenvalues -- -0.36600 -0.36001 -0.35710 -0.23240 Alpha virt. eigenvalues -- -0.01558 -0.01133 0.00281 0.05123 0.07112 Alpha virt. eigenvalues -- 0.07854 0.11726 0.12479 0.14519 0.14980 Alpha virt. eigenvalues -- 0.15142 0.15323 0.15623 0.16110 0.17134 Alpha virt. eigenvalues -- 0.18417 0.18838 0.18874 0.19653 0.20298 Alpha virt. eigenvalues -- 0.20324 0.20665 0.21418 0.30865 0.33088 Alpha virt. eigenvalues -- 0.35048 0.35592 0.37406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897407 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085206 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113097 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843492 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.724153 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.198123 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.143272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850453 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.145318 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.121153 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844759 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845467 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847952 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.724564 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.444227 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.765671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839805 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 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.749578 Mulliken charges: 1 1 C -0.816303 2 C 0.102593 3 C -0.085206 4 C -0.113097 5 H 0.156508 6 H 0.275847 7 C -0.198123 8 C -0.143272 9 H 0.149547 10 C -0.145318 11 C -0.121153 12 H 0.155241 13 H 0.154533 14 H 0.152048 15 S 1.275436 16 O -0.444227 17 O -0.765671 18 H 0.160195 19 H 0.250422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.290033 2 C 0.102593 3 C -0.085206 4 C 0.196645 7 C -0.041615 8 C 0.011969 10 C 0.009214 11 C 0.030895 15 S 1.275436 16 O -0.444227 17 O -0.765671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4506 Y= -0.7214 Z= 0.4043 Tot= 7.4964 N-N= 3.465802723564D+02 E-N=-6.195854050872D+02 KE=-3.483892233100D+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 0.339811808 -0.026041460 -0.045227631 2 6 0.051479816 0.085160178 0.000610830 3 6 0.085418016 -0.015208338 0.000413026 4 6 -0.036100952 0.072146162 -0.006273625 5 1 -0.001855259 0.004988927 0.000029731 6 1 0.022064375 -0.031457667 0.038450793 7 6 -0.009860961 -0.015494070 0.000368584 8 6 -0.019134488 -0.002876126 0.000160668 9 1 -0.016785579 0.015686019 -0.023570576 10 6 0.017819840 -0.000552121 -0.000038055 11 6 0.008059156 0.015776479 0.000040988 12 1 0.002951882 -0.003814619 0.000034942 13 1 -0.002521834 -0.004161250 -0.000001875 14 1 -0.004854900 -0.000196578 -0.000040199 15 16 -0.436313980 -0.230461815 0.057558045 16 8 -0.084357437 0.114198368 -0.008692302 17 8 0.065728851 0.043672427 -0.001083837 18 1 -0.017718202 0.013582743 0.023862305 19 1 0.036169848 -0.034947260 -0.036601812 ------------------------------------------------------------------- Cartesian Forces: Max 0.436313980 RMS 0.086435148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.415905729 RMS 0.051411550 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 0.02374 Eigenvalues --- 0.04574 0.05357 0.06106 0.06358 0.08101 Eigenvalues --- 0.08327 0.12393 0.12788 0.12971 0.13335 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22497 0.23242 0.23736 0.24038 0.24559 Eigenvalues --- 0.25000 0.33644 0.33648 0.33686 0.33688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38142 Eigenvalues --- 0.39804 0.40375 0.41529 0.42250 0.42727 Eigenvalues --- 0.48509 0.49159 0.49830 0.52578 1.07611 Eigenvalues --- 1.34445 RFO step: Lambda=-2.23843697D-01 EMin= 1.80487877D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.04267386 RMS(Int)= 0.00078129 Iteration 2 RMS(Cart)= 0.00071009 RMS(Int)= 0.00036270 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00036270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.09302 0.00000 0.09770 0.09769 2.78491 R2 2.02201 0.05363 0.00000 0.05824 0.05824 2.08025 R3 2.59422 0.41591 0.00000 0.17323 0.17363 2.76785 R4 2.02201 0.05808 0.00000 0.06307 0.06307 2.08507 R5 2.68127 0.03090 0.00000 0.01187 0.01139 2.69266 R6 2.68725 -0.00366 0.00000 -0.00410 -0.00412 2.68314 R7 2.68666 0.10892 0.00000 0.08886 0.08845 2.77511 R8 2.68735 -0.00335 0.00000 -0.00555 -0.00559 2.68175 R9 2.02201 0.03207 0.00000 0.03483 0.03483 2.05683 R10 2.59524 0.07805 0.00000 0.06598 0.06598 2.66122 R11 2.02201 0.03152 0.00000 0.03423 0.03423 2.05624 R12 2.07928 -0.00525 0.00000 -0.00607 -0.00607 2.07321 R13 2.59448 0.00802 0.00000 0.00911 0.00915 2.60364 R14 2.59433 0.01033 0.00000 0.00961 0.00963 2.60396 R15 2.07936 -0.00479 0.00000 -0.00553 -0.00553 2.07383 R16 2.67628 -0.01198 0.00000 -0.00921 -0.00914 2.66714 R17 2.07863 -0.00487 0.00000 -0.00562 -0.00562 2.07301 R18 2.07860 -0.00486 0.00000 -0.00561 -0.00561 2.07299 R19 2.67590 0.17975 0.00000 0.09384 0.09425 2.77015 R20 3.01050 -0.07228 0.00000 -0.06242 -0.06242 2.94808 A1 1.86869 0.01100 0.00000 0.00353 0.00329 1.87198 A2 2.10330 -0.03969 0.00000 -0.01992 -0.01939 2.08391 A3 1.86869 0.00203 0.00000 -0.01032 -0.01024 1.85846 A4 1.86869 0.01091 0.00000 0.00527 0.00502 1.87371 A5 1.87554 -0.01217 0.00000 -0.01940 -0.01952 1.85601 A6 1.86869 0.02889 0.00000 0.03918 0.03908 1.90778 A7 2.07862 0.02477 0.00000 0.01957 0.01923 2.09785 A8 2.12407 -0.02413 0.00000 -0.01789 -0.01758 2.10650 A9 2.08050 -0.00063 0.00000 -0.00168 -0.00166 2.07884 A10 2.08061 0.05631 0.00000 0.02947 0.02873 2.10934 A11 2.07798 -0.01399 0.00000 -0.00519 -0.00499 2.07300 A12 2.12459 -0.04232 0.00000 -0.02428 -0.02374 2.10085 A13 1.86892 0.00338 0.00000 0.01856 0.01832 1.88723 A14 2.10235 0.00772 0.00000 -0.03047 -0.03083 2.07152 A15 1.86892 0.00678 0.00000 0.02301 0.02326 1.89218 A16 1.86892 -0.00558 0.00000 0.00264 0.00299 1.87191 A17 1.87569 -0.00332 0.00000 -0.00714 -0.00743 1.86826 A18 1.86892 -0.01009 0.00000 -0.00550 -0.00534 1.86358 A19 2.07068 -0.00201 0.00000 -0.00077 -0.00073 2.06995 A20 2.10307 0.00584 0.00000 0.00460 0.00452 2.10758 A21 2.10944 -0.00383 0.00000 -0.00383 -0.00379 2.10566 A22 2.10398 0.01064 0.00000 0.00639 0.00626 2.11024 A23 2.06981 -0.00472 0.00000 -0.00218 -0.00212 2.06769 A24 2.10940 -0.00592 0.00000 -0.00421 -0.00414 2.10526 A25 2.10080 0.00018 0.00000 -0.00175 -0.00177 2.09903 A26 2.10573 -0.00014 0.00000 0.00079 0.00080 2.10653 A27 2.07666 -0.00004 0.00000 0.00096 0.00097 2.07763 A28 2.10005 -0.00204 0.00000 -0.00236 -0.00236 2.09769 A29 2.10635 0.00094 0.00000 0.00104 0.00104 2.10739 A30 2.07679 0.00110 0.00000 0.00132 0.00132 2.07810 A31 2.10096 -0.06560 0.00000 -0.04230 -0.04236 2.05861 A32 2.28440 -0.00909 0.00000 -0.03838 -0.03912 2.24528 A33 1.82787 0.06127 0.00000 0.05702 0.05525 1.88311 A34 2.10053 0.01649 0.00000 0.04366 0.04430 2.14483 D1 -2.13774 -0.00326 0.00000 -0.01250 -0.01254 -2.15028 D2 1.00377 -0.00242 0.00000 -0.01037 -0.01039 0.99338 D3 0.00030 -0.00776 0.00000 -0.01683 -0.01697 -0.01667 D4 -3.14138 -0.00692 0.00000 -0.01470 -0.01482 3.12699 D5 2.13834 0.00448 0.00000 0.01312 0.01317 2.15151 D6 -1.00334 0.00532 0.00000 0.01525 0.01532 -0.98801 D7 -0.00019 0.01357 0.00000 0.02883 0.02841 0.02822 D8 2.68422 -0.01554 0.00000 -0.03150 -0.03082 2.65340 D9 2.13785 0.00911 0.00000 0.02366 0.02313 2.16097 D10 -1.46093 -0.02000 0.00000 -0.03667 -0.03611 -1.49704 D11 -2.13823 0.01428 0.00000 0.02273 0.02230 -2.11593 D12 0.54618 -0.01483 0.00000 -0.03760 -0.03693 0.50924 D13 -0.00017 -0.00051 0.00000 -0.00099 -0.00106 -0.00123 D14 3.14150 0.00065 0.00000 0.00164 0.00172 -3.13997 D15 3.14150 -0.00132 0.00000 -0.00307 -0.00318 3.13832 D16 -0.00001 -0.00017 0.00000 -0.00043 -0.00040 -0.00041 D17 -0.00024 -0.00055 0.00000 -0.00140 -0.00140 -0.00164 D18 -3.14158 -0.00045 0.00000 -0.00118 -0.00119 3.14041 D19 3.14128 0.00030 0.00000 0.00074 0.00073 -3.14118 D20 -0.00007 0.00039 0.00000 0.00095 0.00094 0.00086 D21 -2.13791 0.00183 0.00000 0.00900 0.00944 -2.12847 D22 -0.00007 0.00287 0.00000 0.00669 0.00684 0.00677 D23 2.13777 0.00076 0.00000 -0.00284 -0.00285 2.13492 D24 1.00360 0.00065 0.00000 0.00629 0.00662 1.01022 D25 3.14145 0.00169 0.00000 0.00398 0.00401 -3.13773 D26 -1.00390 -0.00042 0.00000 -0.00554 -0.00568 -1.00957 D27 0.00003 -0.00017 0.00000 -0.00037 -0.00041 -0.00038 D28 3.14156 -0.00027 0.00000 -0.00061 -0.00064 3.14093 D29 -3.14149 0.00101 0.00000 0.00233 0.00236 -3.13913 D30 0.00005 0.00090 0.00000 0.00209 0.00213 0.00218 D31 0.00018 0.00279 0.00000 0.00501 0.00576 0.00594 D32 2.13803 0.00816 0.00000 0.01039 0.01081 2.14883 D33 -2.13766 -0.00323 0.00000 0.00078 0.00112 -2.13654 D34 0.00015 -0.00028 0.00000 -0.00066 -0.00067 -0.00052 D35 3.14157 -0.00012 0.00000 -0.00026 -0.00026 3.14131 D36 -3.14120 -0.00018 0.00000 -0.00044 -0.00046 3.14153 D37 0.00023 -0.00002 0.00000 -0.00005 -0.00005 0.00018 D38 0.00005 0.00029 0.00000 0.00068 0.00069 0.00074 D39 3.14131 0.00004 0.00000 0.00009 0.00010 3.14141 D40 -3.14149 0.00040 0.00000 0.00092 0.00092 -3.14057 D41 -0.00023 0.00015 0.00000 0.00033 0.00033 0.00011 D42 -0.00014 -0.00007 0.00000 -0.00016 -0.00015 -0.00029 D43 -3.14156 -0.00023 0.00000 -0.00055 -0.00055 3.14107 D44 -3.14140 0.00018 0.00000 0.00042 0.00043 -3.14097 D45 0.00035 0.00002 0.00000 0.00003 0.00003 0.00039 D46 -0.00005 -0.01114 0.00000 -0.02303 -0.02341 -0.02346 D47 -2.78934 0.01944 0.00000 0.03979 0.04154 -2.74780 Item Value Threshold Converged? Maximum Force 0.415906 0.000450 NO RMS Force 0.051412 0.000300 NO Maximum Displacement 0.145325 0.001800 NO RMS Displacement 0.042476 0.001200 NO Predicted change in Energy=-1.089837D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.308399 -0.084447 0.000123 2 6 0 -5.585668 1.199871 0.001548 3 6 0 -6.307444 2.428433 0.002472 4 6 0 -7.775927 2.439256 0.000473 5 1 0 -3.618895 0.281883 -0.001601 6 1 0 -5.967141 -0.652181 0.879342 7 6 0 -4.166193 1.232716 -0.000507 8 6 0 -5.580962 3.647504 0.001813 9 1 0 -8.109379 2.990516 -0.876794 10 6 0 -4.203009 3.650284 0.000762 11 6 0 -3.489204 2.432707 -0.000580 12 1 0 -6.141868 4.590753 0.001889 13 1 0 -3.644935 4.594710 0.000084 14 1 0 -2.392515 2.457872 -0.001901 15 16 0 -7.772935 -0.085346 0.020939 16 8 0 -8.461068 1.208915 0.005974 17 8 0 -8.754687 -1.156801 -0.546439 18 1 0 -8.116758 2.992416 0.873307 19 1 0 -5.955779 -0.641096 -0.884882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473709 0.000000 3 C 2.512882 1.424895 0.000000 4 C 2.919369 2.516607 1.468524 0.000000 5 H 2.714339 2.170462 3.440347 4.683501 0.000000 6 H 1.100821 2.084741 3.221008 3.687967 2.676340 7 C 2.514750 1.419856 2.452489 3.806037 1.097096 8 C 3.802188 2.447638 1.419123 2.505541 3.895783 9 H 3.669865 3.216677 2.082310 1.088429 5.316682 10 C 4.287294 2.813586 2.433427 3.772576 3.418672 11 C 3.779408 2.432087 2.818245 4.286728 2.154730 12 H 4.678166 3.436195 2.168650 2.701683 4.993172 13 H 5.384102 3.910419 3.432450 4.659515 4.312906 14 H 4.668784 3.432026 3.915042 5.383444 2.497786 15 S 1.464684 2.536986 2.909827 2.524687 4.170301 16 O 2.511335 2.875418 2.474942 1.408257 4.930121 17 O 2.726352 3.987089 4.375409 3.766790 5.361252 18 H 3.674193 3.221738 2.085677 1.088113 5.323835 19 H 1.103373 2.076511 3.214510 3.685832 2.663287 6 7 8 9 10 6 H 0.000000 7 C 2.751433 0.000000 8 C 4.405280 2.798711 0.000000 9 H 4.576292 4.405276 2.756171 0.000000 10 C 4.732364 2.417849 1.377956 4.057724 0.000000 11 C 4.053513 1.377785 2.418923 4.735496 1.411387 12 H 5.318723 3.896115 1.097421 2.684016 2.154914 13 H 5.804791 3.402163 2.155320 4.824273 1.096990 14 H 4.819437 2.155677 3.403151 5.807898 2.167889 15 S 2.078233 3.840096 4.328889 3.221808 5.167176 16 O 3.232047 4.294946 3.773824 2.019175 4.908297 17 O 3.171421 5.202126 5.783983 4.210201 6.642685 18 H 4.231309 4.412149 2.760236 1.750118 4.063441 19 H 1.764295 2.737865 4.395316 4.222163 4.719376 11 12 13 14 15 11 C 0.000000 12 H 3.419619 0.000000 13 H 2.167605 2.496937 0.000000 14 H 1.096978 4.313565 2.476820 0.000000 15 S 4.969045 4.952438 6.240492 5.951252 0.000000 16 O 5.120268 4.100675 5.887171 6.195748 1.465900 17 O 6.395924 6.337339 7.712855 7.337548 1.560054 18 H 4.742490 2.685934 4.829810 5.815383 3.212065 19 H 4.039089 5.309730 5.791099 4.804175 2.105095 16 17 18 19 16 O 0.000000 17 O 2.447035 0.000000 18 H 2.012881 4.431549 0.000000 19 H 3.239234 2.866075 4.578587 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 -0.787429 -1.183020 0.098476 2 6 0 0.580691 -0.638571 0.038140 3 6 0 0.790455 0.770351 0.002565 4 6 0 -0.344816 1.701630 0.023610 5 1 0 1.533949 -2.588495 0.039456 6 1 0 -0.845820 -1.821028 0.993654 7 6 0 1.705105 -1.505177 0.012121 8 6 0 2.120465 1.261667 -0.057362 9 1 0 -0.290621 2.321961 -0.869098 10 6 0 3.193758 0.397799 -0.080540 11 6 0 2.984674 -0.997580 -0.045685 12 1 0 2.276242 2.347619 -0.085201 13 1 0 4.220439 0.781401 -0.127057 14 1 0 3.853276 -1.667280 -0.065512 15 16 0 -1.926142 -0.262872 0.142710 16 8 0 -1.649571 1.175668 0.088155 17 8 0 -3.383040 -0.490550 -0.366584 18 1 0 -0.230421 2.363734 0.879485 19 1 0 -0.895294 -1.855495 -0.769611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6346228 0.6906239 0.5548391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8138503399 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000868 0.000413 0.000981 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) = 0.887448136735E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0026 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 0.237996767 -0.000870701 -0.044527260 2 6 0.014453853 0.045086955 0.000560667 3 6 0.042983709 -0.021488081 0.000336891 4 6 -0.011137213 0.038899351 -0.007504094 5 1 -0.001094788 0.003636369 0.000030244 6 1 0.011717275 -0.015256483 0.017060192 7 6 -0.012475931 -0.014014337 0.000375433 8 6 -0.017942140 -0.004749653 0.000151711 9 1 -0.009315687 0.006069729 -0.012561685 10 6 0.013451391 -0.000725824 -0.000065935 11 6 0.005485003 0.012256224 0.000023866 12 1 0.002363404 -0.002434891 0.000047626 13 1 -0.002225110 -0.002792446 0.000016980 14 1 -0.003488156 -0.000602065 -0.000023010 15 16 -0.300712211 -0.175109419 0.059583594 16 8 -0.040289795 0.103355809 -0.009067638 17 8 0.058781373 0.041525166 -0.002976946 18 1 -0.010126964 0.004253225 0.012841845 19 1 0.021575220 -0.017038932 -0.014302482 ------------------------------------------------------------------- Cartesian Forces: Max 0.300712211 RMS 0.060753568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.267155991 RMS 0.032868226 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.17D-01 DEPred=-1.09D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4484D-01 Trust test= 1.07D+00 RLast= 3.15D-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)= 0.07748827 RMS(Int)= 0.01457930 Iteration 2 RMS(Cart)= 0.01928401 RMS(Int)= 0.00227183 Iteration 3 RMS(Cart)= 0.00015031 RMS(Int)= 0.00226965 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00226965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78491 0.03145 0.19539 0.00000 0.19525 2.98015 R2 2.08025 0.02513 0.11648 0.00000 0.11648 2.19673 R3 2.76785 0.26716 0.34727 0.00000 0.34942 3.11727 R4 2.08507 0.02696 0.12613 0.00000 0.12613 2.21120 R5 2.69266 0.00634 0.02278 0.00000 0.02013 2.71279 R6 2.68314 -0.00764 -0.00823 0.00000 -0.00835 2.67479 R7 2.77511 0.04639 0.17690 0.00000 0.17459 2.94969 R8 2.68175 -0.00653 -0.01119 0.00000 -0.01145 2.67031 R9 2.05683 0.01605 0.06965 0.00000 0.06965 2.12648 R10 2.66122 0.02918 0.13197 0.00000 0.13208 2.79330 R11 2.05624 0.01564 0.06846 0.00000 0.06846 2.12469 R12 2.07321 -0.00370 -0.01213 0.00000 -0.01213 2.06108 R13 2.60364 0.00605 0.01831 0.00000 0.01857 2.62221 R14 2.60396 0.00715 0.01926 0.00000 0.01938 2.62334 R15 2.07383 -0.00330 -0.01107 0.00000 -0.01107 2.06276 R16 2.66714 -0.00909 -0.01828 0.00000 -0.01789 2.64925 R17 2.07301 -0.00354 -0.01123 0.00000 -0.01123 2.06178 R18 2.07299 -0.00350 -0.01122 0.00000 -0.01122 2.06177 R19 2.77015 0.12477 0.18849 0.00000 0.19064 2.96079 R20 2.94808 -0.06443 -0.12485 0.00000 -0.12485 2.82323 A1 1.87198 0.00745 0.00658 0.00000 0.00520 1.87718 A2 2.08391 -0.02385 -0.03878 0.00000 -0.03587 2.04804 A3 1.85846 0.00015 -0.02048 0.00000 -0.02002 1.83844 A4 1.87371 0.00503 0.01004 0.00000 0.00870 1.88241 A5 1.85601 -0.00821 -0.03905 0.00000 -0.03970 1.81631 A6 1.90778 0.02010 0.07817 0.00000 0.07762 1.98539 A7 2.09785 0.01891 0.03847 0.00000 0.03643 2.13427 A8 2.10650 -0.02042 -0.03515 0.00000 -0.03327 2.07323 A9 2.07884 0.00150 -0.00332 0.00000 -0.00318 2.07566 A10 2.10934 0.03729 0.05745 0.00000 0.05319 2.16253 A11 2.07300 -0.00651 -0.00998 0.00000 -0.00884 2.06415 A12 2.10085 -0.03079 -0.04749 0.00000 -0.04438 2.05647 A13 1.88723 0.00129 0.03663 0.00000 0.03505 1.92228 A14 2.07152 0.00599 -0.06167 0.00000 -0.06379 2.00773 A15 1.89218 0.00538 0.04652 0.00000 0.04795 1.94012 A16 1.87191 -0.00403 0.00599 0.00000 0.00820 1.88011 A17 1.86826 -0.00063 -0.01486 0.00000 -0.01658 1.85168 A18 1.86358 -0.00869 -0.01068 0.00000 -0.00961 1.85397 A19 2.06995 -0.00073 -0.00146 0.00000 -0.00122 2.06873 A20 2.10758 0.00326 0.00903 0.00000 0.00855 2.11614 A21 2.10566 -0.00253 -0.00757 0.00000 -0.00734 2.09832 A22 2.11024 0.00612 0.01252 0.00000 0.01176 2.12199 A23 2.06769 -0.00224 -0.00423 0.00000 -0.00385 2.06384 A24 2.10526 -0.00387 -0.00828 0.00000 -0.00790 2.09736 A25 2.09903 -0.00167 -0.00354 0.00000 -0.00364 2.09539 A26 2.10653 0.00032 0.00160 0.00000 0.00165 2.10817 A27 2.07763 0.00135 0.00194 0.00000 0.00199 2.07962 A28 2.09769 -0.00270 -0.00471 0.00000 -0.00466 2.09303 A29 2.10739 0.00081 0.00208 0.00000 0.00205 2.10944 A30 2.07810 0.00189 0.00263 0.00000 0.00261 2.08071 A31 2.05861 -0.04901 -0.08471 0.00000 -0.08484 1.97377 A32 2.24528 -0.01570 -0.07823 0.00000 -0.08184 2.16344 A33 1.88311 0.04861 0.11049 0.00000 0.09796 1.98107 A34 2.14483 0.01036 0.08859 0.00000 0.09218 2.23701 D1 -2.15028 -0.00340 -0.02508 0.00000 -0.02525 -2.17553 D2 0.99338 -0.00233 -0.02078 0.00000 -0.02080 0.97259 D3 -0.01667 -0.00741 -0.03394 0.00000 -0.03464 -0.05131 D4 3.12699 -0.00634 -0.02964 0.00000 -0.03018 3.09681 D5 2.15151 0.00250 0.02635 0.00000 0.02662 2.17813 D6 -0.98801 0.00358 0.03065 0.00000 0.03107 -0.95694 D7 0.02822 0.01245 0.05682 0.00000 0.05373 0.08195 D8 2.65340 -0.01590 -0.06164 0.00000 -0.05683 2.59656 D9 2.16097 0.00962 0.04625 0.00000 0.04250 2.20347 D10 -1.49704 -0.01873 -0.07221 0.00000 -0.06807 -1.56510 D11 -2.11593 0.01285 0.04459 0.00000 0.04128 -2.07465 D12 0.50924 -0.01551 -0.07387 0.00000 -0.06928 0.43996 D13 -0.00123 -0.00072 -0.00213 0.00000 -0.00244 -0.00367 D14 -3.13997 0.00082 0.00344 0.00000 0.00394 -3.13603 D15 3.13832 -0.00180 -0.00636 0.00000 -0.00694 3.13139 D16 -0.00041 -0.00026 -0.00079 0.00000 -0.00056 -0.00097 D17 -0.00164 -0.00066 -0.00280 0.00000 -0.00286 -0.00450 D18 3.14041 -0.00051 -0.00238 0.00000 -0.00250 3.13791 D19 -3.14118 0.00038 0.00145 0.00000 0.00139 -3.13979 D20 0.00086 0.00053 0.00187 0.00000 0.00176 0.00262 D21 -2.12847 0.00315 0.01889 0.00000 0.02144 -2.10703 D22 0.00677 0.00320 0.01367 0.00000 0.01455 0.02132 D23 2.13492 0.00040 -0.00570 0.00000 -0.00593 2.12899 D24 1.01022 0.00163 0.01324 0.00000 0.01514 1.02536 D25 -3.13773 0.00167 0.00802 0.00000 0.00826 -3.12947 D26 -1.00957 -0.00112 -0.01136 0.00000 -0.01222 -1.02180 D27 -0.00038 -0.00018 -0.00082 0.00000 -0.00102 -0.00140 D28 3.14093 -0.00031 -0.00127 0.00000 -0.00142 3.13951 D29 -3.13913 0.00124 0.00472 0.00000 0.00481 -3.13433 D30 0.00218 0.00111 0.00426 0.00000 0.00441 0.00659 D31 0.00594 0.00396 0.01152 0.00000 0.01590 0.02185 D32 2.14883 0.00660 0.02161 0.00000 0.02399 2.17282 D33 -2.13654 -0.00018 0.00225 0.00000 0.00421 -2.13233 D34 -0.00052 -0.00035 -0.00134 0.00000 -0.00136 -0.00189 D35 3.14131 -0.00017 -0.00052 0.00000 -0.00049 3.14082 D36 3.14153 -0.00020 -0.00091 0.00000 -0.00100 3.14053 D37 0.00018 -0.00002 -0.00010 0.00000 -0.00012 0.00005 D38 0.00074 0.00037 0.00139 0.00000 0.00145 0.00219 D39 3.14141 0.00006 0.00020 0.00000 0.00026 -3.14151 D40 -3.14057 0.00050 0.00185 0.00000 0.00185 -3.13872 D41 0.00011 0.00019 0.00066 0.00000 0.00066 0.00077 D42 -0.00029 -0.00010 -0.00030 0.00000 -0.00024 -0.00053 D43 3.14107 -0.00027 -0.00110 0.00000 -0.00110 3.13997 D44 -3.14097 0.00020 0.00086 0.00000 0.00092 -3.14005 D45 0.00039 0.00003 0.00006 0.00000 0.00006 0.00045 D46 -0.02346 -0.01113 -0.04681 0.00000 -0.04892 -0.07238 D47 -2.74780 0.02353 0.08309 0.00000 0.09324 -2.65456 Item Value Threshold Converged? Maximum Force 0.267156 0.000450 NO RMS Force 0.032868 0.000300 NO Maximum Displacement 0.290258 0.001800 NO RMS Displacement 0.083737 0.001200 NO Predicted change in Energy=-7.154969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278504 -0.189531 -0.003684 2 6 0 -5.556900 1.212704 0.002865 3 6 0 -6.285157 2.449808 0.005724 4 6 0 -7.843268 2.542935 -0.002034 5 1 0 -3.595226 0.307471 -0.005944 6 1 0 -5.880592 -0.792876 0.906788 7 6 0 -4.141994 1.251189 -0.002065 8 6 0 -5.552139 3.657879 0.004682 9 1 0 -8.192995 3.109779 -0.909034 10 6 0 -4.163950 3.665951 0.002660 11 6 0 -3.454741 2.456658 -0.001050 12 1 0 -6.106196 4.598377 0.004857 13 1 0 -3.610921 4.606449 0.001949 14 1 0 -2.363932 2.479018 -0.004148 15 16 0 -7.926533 -0.193935 0.067921 16 8 0 -8.547646 1.243526 0.015722 17 8 0 -8.786558 -1.238074 -0.566216 18 1 0 -8.220013 3.116680 0.888482 19 1 0 -5.845504 -0.756045 -0.931451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577029 0.000000 3 C 2.639364 1.435546 0.000000 4 C 3.148788 2.645188 1.560911 0.000000 5 H 2.728918 2.160483 3.438819 4.800331 0.000000 6 H 1.162462 2.223557 3.389777 3.975637 2.695690 7 C 2.576888 1.415438 2.455585 3.920210 1.090675 8 C 3.915386 2.445180 1.413066 2.548023 3.880059 9 H 3.920508 3.373344 2.216345 1.125286 5.459668 10 C 4.397286 2.821122 2.445105 3.846891 3.406304 11 C 3.869879 2.442644 2.830433 4.389376 2.153779 12 H 4.791015 3.429943 2.156010 2.691154 4.971615 13 H 5.487938 3.912076 3.435500 4.708596 4.299014 14 H 4.737618 3.434915 3.921346 5.479709 2.496338 15 S 1.649590 2.756452 3.112452 2.739030 4.360858 16 O 2.683848 2.990933 2.563995 1.478150 5.040152 17 O 2.776008 4.094003 4.492726 3.937528 5.445415 18 H 3.936553 3.391403 2.228821 1.124339 5.484551 19 H 1.170119 2.198230 3.368840 3.967134 2.655444 6 7 8 9 10 6 H 0.000000 7 C 2.833185 0.000000 8 C 4.553120 2.789393 0.000000 9 H 4.886218 4.548358 2.847703 0.000000 10 C 4.862658 2.414867 1.388214 4.168179 0.000000 11 C 4.155526 1.387615 2.417032 4.868475 1.401920 12 H 5.470830 3.880954 1.091565 2.721369 2.154470 13 H 5.926454 3.397033 2.160583 4.905641 1.091045 14 H 4.888967 2.160804 3.399184 5.932508 2.156135 15 S 2.290917 4.051668 4.525287 3.455426 5.390734 16 O 3.471903 4.405695 3.847374 2.112782 5.008503 17 O 3.288249 5.299686 5.895570 4.401553 6.763253 18 H 4.556078 4.572020 2.862089 1.797732 4.187843 19 H 1.838943 2.791898 4.521630 4.522810 4.822265 11 12 13 14 15 11 C 0.000000 12 H 3.408402 0.000000 13 H 2.155459 2.495289 0.000000 14 H 1.091042 4.300732 2.465964 0.000000 15 S 5.198781 5.126778 6.455428 6.171904 0.000000 16 O 5.235423 4.149195 5.973332 6.305962 1.566781 17 O 6.511431 6.447839 7.827419 7.441963 1.493988 18 H 4.892311 2.728451 4.924336 5.957942 3.423393 19 H 4.111309 5.441918 5.883957 4.842197 2.376004 16 17 18 19 16 O 0.000000 17 O 2.560092 0.000000 18 H 2.092309 4.626121 0.000000 19 H 3.492420 3.002590 4.893715 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 -0.801272 -1.286880 0.087620 2 6 0 0.641488 -0.652408 0.033673 3 6 0 0.854181 0.766880 -0.000637 4 6 0 -0.297629 1.820314 0.006657 5 1 0 1.595328 -2.590932 0.035106 6 1 0 -0.842142 -1.986574 1.015022 7 6 0 1.764454 -1.513729 0.010526 8 6 0 2.183417 1.243239 -0.055116 9 1 0 -0.242183 2.461393 -0.916496 10 6 0 3.266596 0.375191 -0.073912 11 6 0 3.056575 -1.010523 -0.041257 12 1 0 2.344736 2.322453 -0.083192 13 1 0 4.287729 0.757152 -0.116015 14 1 0 3.917741 -1.680211 -0.058128 15 16 0 -2.081690 -0.250856 0.178896 16 8 0 -1.661534 1.255352 0.080878 17 8 0 -3.427112 -0.533465 -0.405888 18 1 0 -0.200338 2.522043 0.879725 19 1 0 -0.851535 -2.019218 -0.823607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4396756 0.6494279 0.5206792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9801871971 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001449 0.000988 0.002117 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.803582418422E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9998 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 0.119708875 0.023623003 -0.031650994 2 6 -0.030057006 -0.008024950 0.000512558 3 6 -0.012784566 -0.023870869 -0.000073214 4 6 0.018571784 -0.010514907 -0.007190919 5 1 0.000430894 0.000956643 0.000014556 6 1 -0.007347874 0.011650956 -0.016843315 7 6 -0.016620592 -0.010757531 0.000457262 8 6 -0.015289461 -0.007597038 0.000190980 9 1 0.003078709 -0.011077894 0.006260041 10 6 0.004979299 -0.000893861 -0.000089389 11 6 0.000731478 0.005241387 -0.000002650 12 1 0.001266693 0.000329891 0.000062328 13 1 -0.001640301 -0.000037782 0.000041776 14 1 -0.000763209 -0.001414674 -0.000007914 15 16 -0.109369965 -0.074424030 0.048789984 16 8 0.011008186 0.082249552 -0.007105407 17 8 0.037266068 0.026089458 -0.008450593 18 1 0.003424705 -0.011979224 -0.005592892 19 1 -0.006593718 0.010451867 0.020677803 ------------------------------------------------------------------- Cartesian Forces: Max 0.119708875 RMS 0.029383813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074259269 RMS 0.014466480 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 --- 0.01806 0.01815 0.01827 0.02012 0.02021 Eigenvalues --- 0.02128 0.02159 0.02200 0.02289 0.02394 Eigenvalues --- 0.04533 0.05526 0.06447 0.06611 0.07952 Eigenvalues --- 0.08491 0.12078 0.12412 0.12673 0.12952 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.21330 Eigenvalues --- 0.22000 0.22531 0.23196 0.23954 0.24500 Eigenvalues --- 0.24901 0.33635 0.33646 0.33678 0.33687 Eigenvalues --- 0.36939 0.37230 0.37230 0.37231 0.38756 Eigenvalues --- 0.39814 0.40669 0.41981 0.42165 0.44885 Eigenvalues --- 0.48147 0.48512 0.49900 0.53030 0.67905 Eigenvalues --- 1.16630 RFO step: Lambda=-5.51137660D-02 EMin= 1.80555967D-02 Quartic linear search produced a step of 0.22149. Iteration 1 RMS(Cart)= 0.05308018 RMS(Int)= 0.00732052 Iteration 2 RMS(Cart)= 0.00560408 RMS(Int)= 0.00465516 Iteration 3 RMS(Cart)= 0.00005478 RMS(Int)= 0.00465491 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00465491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98015 -0.05153 0.04325 -0.10925 -0.06598 2.91417 R2 2.19673 -0.02175 0.02580 -0.05194 -0.02614 2.17060 R3 3.11727 0.07426 0.07739 0.07869 0.15793 3.27520 R4 2.21120 -0.02390 0.02794 -0.05708 -0.02914 2.18207 R5 2.71279 -0.02681 0.00446 -0.07801 -0.07567 2.63712 R6 2.67479 -0.01445 -0.00185 -0.03617 -0.03800 2.63679 R7 2.94969 -0.03673 0.03867 -0.08984 -0.05347 2.89623 R8 2.67031 -0.01113 -0.00254 -0.02920 -0.03188 2.63843 R9 2.12648 -0.01158 0.01543 -0.02755 -0.01212 2.11436 R10 2.79330 -0.03950 0.02925 -0.07246 -0.04328 2.75001 R11 2.12469 -0.01169 0.01516 -0.02787 -0.01270 2.11199 R12 2.06108 -0.00061 -0.00269 -0.00217 -0.00486 2.05622 R13 2.62221 0.00180 0.00411 0.00663 0.01089 2.63310 R14 2.62334 0.00134 0.00429 0.00510 0.00938 2.63272 R15 2.06276 -0.00036 -0.00245 -0.00141 -0.00386 2.05890 R16 2.64925 -0.00350 -0.00396 -0.00406 -0.00789 2.64136 R17 2.06178 -0.00086 -0.00249 -0.00286 -0.00535 2.05643 R18 2.06177 -0.00079 -0.00248 -0.00265 -0.00514 2.05663 R19 2.96079 0.04097 0.04222 0.05210 0.09627 3.05706 R20 2.82323 -0.03610 -0.02765 -0.07289 -0.10054 2.72269 A1 1.87718 0.00276 0.00115 0.00351 0.00182 1.87900 A2 2.04804 -0.00521 -0.00794 0.00562 0.00062 2.04866 A3 1.83844 -0.00043 -0.00443 -0.01393 -0.01785 1.82059 A4 1.88241 -0.00161 0.00193 -0.01839 -0.01701 1.86540 A5 1.81631 -0.00133 -0.00879 -0.00838 -0.01692 1.79939 A6 1.98539 0.00617 0.01719 0.02931 0.04545 2.03085 A7 2.13427 0.00940 0.00807 0.02193 0.02913 2.16341 A8 2.07323 -0.01490 -0.00737 -0.03727 -0.04389 2.02934 A9 2.07566 0.00550 -0.00070 0.01525 0.01456 2.09022 A10 2.16253 0.01327 0.01178 0.01529 0.02383 2.18636 A11 2.06415 0.00319 -0.00196 0.01635 0.01543 2.07958 A12 2.05647 -0.01647 -0.00983 -0.03176 -0.03956 2.01691 A13 1.92228 -0.00321 0.00776 0.00622 0.01173 1.93401 A14 2.00773 0.01029 -0.01413 0.00452 -0.01126 1.99648 A15 1.94012 0.00065 0.01062 0.00985 0.02253 1.96265 A16 1.88011 -0.00492 0.00182 -0.01787 -0.01509 1.86502 A17 1.85168 0.00485 -0.00367 0.03478 0.03010 1.88178 A18 1.85397 -0.00819 -0.00213 -0.03653 -0.03819 1.81578 A19 2.06873 0.00132 -0.00027 0.00833 0.00816 2.07689 A20 2.11614 -0.00088 0.00189 -0.00725 -0.00557 2.11056 A21 2.09832 -0.00044 -0.00162 -0.00108 -0.00259 2.09573 A22 2.12199 -0.00044 0.00260 -0.00809 -0.00601 2.11598 A23 2.06384 0.00152 -0.00085 0.01093 0.01034 2.07417 A24 2.09736 -0.00108 -0.00175 -0.00284 -0.00433 2.09303 A25 2.09539 -0.00393 -0.00081 -0.00981 -0.01086 2.08453 A26 2.10817 0.00053 0.00036 -0.00264 -0.00215 2.10602 A27 2.07962 0.00340 0.00044 0.01244 0.01300 2.09262 A28 2.09303 -0.00344 -0.00103 -0.00647 -0.00759 2.08544 A29 2.10944 0.00028 0.00045 -0.00433 -0.00383 2.10561 A30 2.08071 0.00316 0.00058 0.01079 0.01142 2.09213 A31 1.97377 -0.02497 -0.01879 -0.07097 -0.09727 1.87650 A32 2.16344 -0.02094 -0.01813 -0.13478 -0.16082 2.00262 A33 1.98107 0.02716 0.02170 0.06096 0.04834 2.02941 A34 2.23701 -0.00355 0.02042 0.01665 0.04209 2.27910 D1 -2.17553 -0.00222 -0.00559 -0.04111 -0.04582 -2.22135 D2 0.97259 -0.00115 -0.00461 -0.02566 -0.02993 0.94265 D3 -0.05131 -0.00574 -0.00767 -0.05870 -0.06635 -0.11766 D4 3.09681 -0.00467 -0.00668 -0.04325 -0.05047 3.04634 D5 2.17813 -0.00167 0.00590 -0.02697 -0.01984 2.15829 D6 -0.95694 -0.00060 0.00688 -0.01152 -0.00395 -0.96090 D7 0.08195 0.00944 0.01190 0.09207 0.09824 0.18019 D8 2.59656 -0.01296 -0.01259 -0.12948 -0.12928 2.46728 D9 2.20347 0.00816 0.00941 0.08582 0.08753 2.29100 D10 -1.56510 -0.01424 -0.01508 -0.13572 -0.13999 -1.70510 D11 -2.07465 0.00896 0.00914 0.08025 0.08080 -1.99385 D12 0.43996 -0.01344 -0.01535 -0.14129 -0.14672 0.29324 D13 -0.00367 -0.00117 -0.00054 -0.00869 -0.00996 -0.01364 D14 -3.13603 0.00068 0.00087 0.00886 0.00997 -3.12606 D15 3.13139 -0.00231 -0.00154 -0.02434 -0.02658 3.10481 D16 -0.00097 -0.00046 -0.00012 -0.00679 -0.00664 -0.00761 D17 -0.00450 -0.00057 -0.00063 -0.00864 -0.00881 -0.01331 D18 3.13791 -0.00033 -0.00055 -0.00599 -0.00613 3.13178 D19 -3.13979 0.00044 0.00031 0.00625 0.00630 -3.13349 D20 0.00262 0.00068 0.00039 0.00889 0.00898 0.01160 D21 -2.10703 0.00425 0.00475 0.04622 0.05268 -2.05436 D22 0.02132 0.00270 0.00322 0.03075 0.03375 0.05507 D23 2.12899 -0.00013 -0.00131 -0.00665 -0.00760 2.12139 D24 1.02536 0.00251 0.00335 0.02898 0.03363 1.05900 D25 -3.12947 0.00096 0.00183 0.01350 0.01470 -3.11477 D26 -1.02180 -0.00187 -0.00271 -0.02389 -0.02664 -1.04844 D27 -0.00140 -0.00007 -0.00023 0.00036 -0.00006 -0.00146 D28 3.13951 -0.00029 -0.00031 -0.00207 -0.00254 3.13697 D29 -3.13433 0.00151 0.00106 0.01660 0.01768 -3.11665 D30 0.00659 0.00129 0.00098 0.01417 0.01519 0.02178 D31 0.02185 0.00472 0.00352 0.02207 0.03129 0.05314 D32 2.17282 0.00385 0.00531 0.01954 0.02749 2.20031 D33 -2.13233 0.00328 0.00093 0.03391 0.03759 -2.09474 D34 -0.00189 -0.00035 -0.00030 -0.00434 -0.00446 -0.00635 D35 3.14082 -0.00023 -0.00011 -0.00283 -0.00281 3.13800 D36 3.14053 -0.00011 -0.00022 -0.00166 -0.00176 3.13878 D37 0.00005 0.00001 -0.00003 -0.00015 -0.00011 -0.00005 D38 0.00219 0.00039 0.00032 0.00422 0.00448 0.00667 D39 -3.14151 0.00003 0.00006 0.00014 0.00027 -3.14125 D40 -3.13872 0.00061 0.00041 0.00669 0.00699 -3.13173 D41 0.00077 0.00026 0.00015 0.00262 0.00277 0.00354 D42 -0.00053 -0.00018 -0.00005 -0.00226 -0.00222 -0.00275 D43 3.13997 -0.00030 -0.00024 -0.00376 -0.00387 3.13610 D44 -3.14005 0.00017 0.00020 0.00176 0.00198 -3.13807 D45 0.00045 0.00005 0.00001 0.00026 0.00033 0.00078 D46 -0.07238 -0.00959 -0.01084 -0.07990 -0.09029 -0.16267 D47 -2.65456 0.02599 0.02065 0.18500 0.21971 -2.43485 Item Value Threshold Converged? Maximum Force 0.074259 0.000450 NO RMS Force 0.014466 0.000300 NO Maximum Displacement 0.275874 0.001800 NO RMS Displacement 0.053433 0.001200 NO Predicted change in Energy=-3.298325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.259488 -0.163838 0.005950 2 6 0 -5.586524 1.223649 0.016800 3 6 0 -6.287881 2.430101 0.018593 4 6 0 -7.814209 2.566457 -0.006860 5 1 0 -3.657202 0.285665 -0.011785 6 1 0 -5.820315 -0.770924 0.876539 7 6 0 -4.191372 1.233588 -0.002903 8 6 0 -5.575571 3.630891 0.009811 9 1 0 -8.150516 3.097043 -0.932737 10 6 0 -4.182489 3.644480 0.001070 11 6 0 -3.483786 2.433926 -0.007032 12 1 0 -6.128257 4.569823 0.006850 13 1 0 -3.636650 4.585879 -0.005414 14 1 0 -2.395532 2.436279 -0.019067 15 16 0 -7.983520 -0.214845 0.176124 16 8 0 -8.531418 1.301034 0.038463 17 8 0 -8.640572 -1.206815 -0.636365 18 1 0 -8.206920 3.132283 0.873304 19 1 0 -5.820547 -0.686714 -0.925319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542114 0.000000 3 C 2.594124 1.395504 0.000000 4 C 3.141947 2.601206 1.532618 0.000000 5 H 2.640882 2.145440 3.394112 4.741597 0.000000 6 H 1.148630 2.184521 3.346827 3.986743 2.566040 7 C 2.495993 1.395327 2.414012 3.860247 1.088106 8 C 3.855869 2.407278 1.396195 2.478870 3.856312 9 H 3.884644 3.314404 2.195279 1.118871 5.379764 10 C 4.337884 2.798569 2.430576 3.788349 3.399666 11 C 3.801718 2.426282 2.804215 4.332450 2.155253 12 H 4.735479 3.389757 2.145700 2.618415 4.945752 13 H 5.425792 3.886785 3.417160 4.640050 4.300268 14 H 4.657402 3.413824 3.892537 5.420254 2.493393 15 S 1.733161 2.800042 3.145750 2.792452 4.359226 16 O 2.703437 2.945990 2.511701 1.455245 4.979104 17 O 2.677673 3.957396 4.380785 3.913660 5.239425 18 H 3.925455 3.353051 2.215016 1.117617 5.439351 19 H 1.154700 2.142858 3.289971 3.924459 2.541678 6 7 8 9 10 6 H 0.000000 7 C 2.728543 0.000000 8 C 4.493005 2.768254 0.000000 9 H 4.864616 4.473463 2.793516 0.000000 10 C 4.790065 2.410911 1.393176 4.113018 0.000000 11 C 4.063389 1.393378 2.410098 4.803646 1.397746 12 H 5.419849 3.857729 1.089524 2.672346 2.154601 13 H 5.851630 3.397878 2.161400 4.842679 1.088216 14 H 4.776757 2.161428 3.397143 5.864405 2.157167 15 S 2.340782 4.063299 4.540437 3.496578 5.419674 16 O 3.513611 4.340767 3.763786 2.077008 4.940275 17 O 3.229973 5.113925 5.763261 4.341796 6.619357 18 H 4.575032 4.527406 2.813934 1.807264 4.149600 19 H 1.803825 2.681907 4.424500 4.443606 4.722359 11 12 13 14 15 11 C 0.000000 12 H 3.399334 0.000000 13 H 2.157377 2.491689 0.000000 14 H 1.088324 4.299525 2.482205 0.000000 15 S 5.224666 5.134559 6.478826 6.188067 0.000000 16 O 5.173403 4.057235 5.894988 6.240288 1.617724 17 O 6.343776 6.332061 7.680667 7.256289 1.440784 18 H 4.854965 2.671723 4.875700 5.920555 3.426256 19 H 4.005258 5.347411 5.780647 4.722829 2.472709 16 17 18 19 16 O 0.000000 17 O 2.599349 0.000000 18 H 2.038560 4.614642 0.000000 19 H 3.496976 2.882107 4.849181 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 -0.775172 -1.277582 0.079654 2 6 0 0.623897 -0.630308 0.037747 3 6 0 0.844616 0.747095 -0.000661 4 6 0 -0.250956 1.818581 -0.024267 5 1 0 1.522660 -2.578417 0.034339 6 1 0 -0.796718 -2.003545 0.969523 7 6 0 1.709351 -1.506689 0.011556 8 6 0 2.155482 1.224553 -0.055661 9 1 0 -0.199659 2.418843 -0.967096 10 6 0 3.241929 0.352580 -0.071020 11 6 0 3.016395 -1.026473 -0.038758 12 1 0 2.321844 2.300757 -0.089877 13 1 0 4.259885 0.734888 -0.113683 14 1 0 3.859747 -1.714165 -0.055662 15 16 0 -2.137194 -0.220922 0.259141 16 8 0 -1.605557 1.295146 0.069590 17 8 0 -3.294617 -0.592373 -0.514329 18 1 0 -0.173815 2.526939 0.836748 19 1 0 -0.790695 -1.983274 -0.834178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4066908 0.6649445 0.5319560 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9258871651 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003078 0.001552 0.002257 Ang= 0.47 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) = -0.489437079256E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065707779 0.015545487 -0.015748861 2 6 -0.025055874 -0.030581925 0.000230497 3 6 -0.026850919 -0.000481294 -0.000890167 4 6 0.008937388 -0.018883576 -0.004418519 5 1 0.002396653 -0.000188827 -0.000086734 6 1 -0.007462982 0.008167386 -0.012442588 7 6 0.009553969 -0.002485331 0.001217256 8 6 0.001377829 0.008972763 0.000464506 9 1 0.001499711 -0.007032738 0.003761207 10 6 0.001432260 0.001391355 -0.000167542 11 6 0.001486567 0.000455739 -0.000022076 12 1 0.000999417 0.001992116 0.000116304 13 1 -0.000630027 0.000558294 0.000095337 14 1 0.000320577 -0.000852592 -0.000039091 15 16 -0.032227772 -0.017607102 0.040418693 16 8 0.003271090 0.043799598 -0.004684730 17 8 0.005076498 -0.002586244 -0.019890363 18 1 0.003132623 -0.005659732 -0.002916430 19 1 -0.012964788 0.005476624 0.015003299 ------------------------------------------------------------------- Cartesian Forces: Max 0.065707779 RMS 0.015630972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030937825 RMS 0.007527395 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= -4.09D-02 DEPred=-3.30D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 8.4853D-01 1.5737D+00 Trust test= 1.24D+00 RLast= 5.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01816 0.01827 0.02008 0.02020 Eigenvalues --- 0.02126 0.02156 0.02201 0.02286 0.02386 Eigenvalues --- 0.04528 0.05468 0.05995 0.06664 0.07850 Eigenvalues --- 0.08518 0.11976 0.12417 0.12855 0.12883 Eigenvalues --- 0.15910 0.16000 0.16000 0.16006 0.17759 Eigenvalues --- 0.22000 0.22535 0.23328 0.24139 0.24486 Eigenvalues --- 0.24892 0.33645 0.33656 0.33673 0.33687 Eigenvalues --- 0.37053 0.37230 0.37230 0.37938 0.39609 Eigenvalues --- 0.39976 0.40632 0.40759 0.42564 0.45669 Eigenvalues --- 0.46814 0.48458 0.49713 0.51345 0.64245 Eigenvalues --- 1.16064 RFO step: Lambda=-1.50144964D-02 EMin= 1.80590512D-02 Quartic linear search produced a step of 0.52218. Iteration 1 RMS(Cart)= 0.04594219 RMS(Int)= 0.00811274 Iteration 2 RMS(Cart)= 0.00671371 RMS(Int)= 0.00566626 Iteration 3 RMS(Cart)= 0.00014293 RMS(Int)= 0.00566514 Iteration 4 RMS(Cart)= 0.00000388 RMS(Int)= 0.00566514 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00566514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91417 -0.03021 -0.03445 -0.04933 -0.08382 2.83036 R2 2.17060 -0.01660 -0.01365 -0.03638 -0.05003 2.12056 R3 3.27520 0.03094 0.08247 0.02928 0.11336 3.38856 R4 2.18207 -0.01951 -0.01522 -0.04496 -0.06017 2.12189 R5 2.63712 0.00567 -0.03951 0.04229 0.00070 2.63782 R6 2.63679 0.01230 -0.01984 0.05504 0.03519 2.67198 R7 2.89623 -0.01978 -0.02792 -0.03178 -0.06192 2.83431 R8 2.63843 0.01115 -0.01665 0.04756 0.03078 2.66920 R9 2.11436 -0.00690 -0.00633 -0.01146 -0.01779 2.09657 R10 2.75001 -0.02606 -0.02260 -0.04250 -0.06513 2.68488 R11 2.11199 -0.00626 -0.00663 -0.00899 -0.01562 2.09637 R12 2.05622 0.00134 -0.00254 0.00568 0.00314 2.05936 R13 2.63310 0.00216 0.00569 0.00527 0.01109 2.64419 R14 2.63272 0.00223 0.00490 0.00536 0.01025 2.64297 R15 2.05890 0.00121 -0.00201 0.00490 0.00288 2.06179 R16 2.64136 0.00304 -0.00412 0.01028 0.00629 2.64765 R17 2.05643 0.00017 -0.00279 0.00104 -0.00175 2.05468 R18 2.05663 0.00032 -0.00268 0.00161 -0.00108 2.05556 R19 3.05706 0.01751 0.05027 0.01902 0.07126 3.12831 R20 2.72269 0.01068 -0.05250 0.04704 -0.00546 2.71722 A1 1.87900 0.00240 0.00095 0.02038 0.01841 1.89741 A2 2.04866 -0.00123 0.00032 0.01094 0.01385 2.06251 A3 1.82059 0.00452 -0.00932 0.03973 0.03153 1.85212 A4 1.86540 -0.00199 -0.00888 -0.01390 -0.02267 1.84273 A5 1.79939 0.00061 -0.00884 0.01278 0.00313 1.80251 A6 2.03085 -0.00371 0.02373 -0.06454 -0.04288 1.98797 A7 2.16341 0.00114 0.01521 -0.00723 0.00723 2.17064 A8 2.02934 0.00030 -0.02292 0.01980 -0.00245 2.02689 A9 2.09022 -0.00146 0.00760 -0.01256 -0.00495 2.08527 A10 2.18636 0.00173 0.01244 -0.01565 -0.00615 2.18020 A11 2.07958 -0.00061 0.00806 -0.00186 0.00713 2.08671 A12 2.01691 -0.00115 -0.02066 0.01752 -0.00124 2.01567 A13 1.93401 -0.00283 0.00612 -0.00227 0.00318 1.93719 A14 1.99648 0.01050 -0.00588 0.03543 0.02818 2.02466 A15 1.96265 -0.00163 0.01176 -0.01365 -0.00075 1.96191 A16 1.86502 -0.00487 -0.00788 -0.02279 -0.03035 1.83467 A17 1.88178 0.00329 0.01572 0.01092 0.02587 1.90765 A18 1.81578 -0.00487 -0.01994 -0.00914 -0.02846 1.78731 A19 2.07689 0.00234 0.00426 0.01596 0.02033 2.09722 A20 2.11056 -0.00057 -0.00291 -0.00128 -0.00440 2.10617 A21 2.09573 -0.00177 -0.00135 -0.01468 -0.01593 2.07979 A22 2.11598 -0.00054 -0.00314 -0.00358 -0.00720 2.10878 A23 2.07417 0.00220 0.00540 0.01486 0.02050 2.09467 A24 2.09303 -0.00166 -0.00226 -0.01128 -0.01330 2.07973 A25 2.08453 0.00149 -0.00567 0.00903 0.00315 2.08768 A26 2.10602 -0.00159 -0.00112 -0.00794 -0.00896 2.09706 A27 2.09262 0.00010 0.00679 -0.00108 0.00581 2.09843 A28 2.08544 0.00168 -0.00396 0.01025 0.00621 2.09164 A29 2.10561 -0.00172 -0.00200 -0.00879 -0.01076 2.09486 A30 2.09213 0.00004 0.00596 -0.00145 0.00455 2.09668 A31 1.87650 -0.00779 -0.05079 -0.01044 -0.06874 1.80777 A32 2.00262 -0.01472 -0.08398 -0.08018 -0.17669 1.82593 A33 2.02941 0.00500 0.02524 -0.01992 -0.03961 1.98980 A34 2.27910 -0.00531 0.02198 -0.01799 0.00924 2.28834 D1 -2.22135 -0.00100 -0.02392 -0.02574 -0.04787 -2.26921 D2 0.94265 -0.00040 -0.01563 -0.02579 -0.04044 0.90221 D3 -0.11766 -0.00254 -0.03465 -0.02052 -0.05354 -0.17120 D4 3.04634 -0.00195 -0.02635 -0.02057 -0.04612 3.00023 D5 2.15829 -0.00451 -0.01036 -0.06464 -0.07299 2.08530 D6 -0.96090 -0.00392 -0.00206 -0.06469 -0.06556 -1.02646 D7 0.18019 0.00466 0.05130 0.02925 0.07266 0.25286 D8 2.46728 -0.00743 -0.06751 -0.07306 -0.12517 2.34211 D9 2.29100 0.00543 0.04571 0.05224 0.08795 2.37894 D10 -1.70510 -0.00667 -0.07310 -0.05006 -0.10989 -1.81499 D11 -1.99385 0.00276 0.04219 0.02262 0.05491 -1.93894 D12 0.29324 -0.00934 -0.07662 -0.07968 -0.14293 0.15032 D13 -0.01364 -0.00087 -0.00520 -0.00176 -0.00694 -0.02057 D14 -3.12606 0.00028 0.00521 -0.00236 0.00275 -3.12331 D15 3.10481 -0.00146 -0.01388 -0.00131 -0.01456 3.09025 D16 -0.00761 -0.00030 -0.00347 -0.00191 -0.00487 -0.01248 D17 -0.01331 -0.00026 -0.00460 0.00186 -0.00223 -0.01554 D18 3.13178 -0.00013 -0.00320 0.00046 -0.00238 3.12940 D19 -3.13349 0.00028 0.00329 0.00176 0.00464 -3.12885 D20 0.01160 0.00040 0.00469 0.00036 0.00450 0.01610 D21 -2.05436 0.00244 0.02751 0.01837 0.04622 -2.00813 D22 0.05507 0.00142 0.01762 0.01211 0.02891 0.08398 D23 2.12139 0.00134 -0.00397 0.01537 0.01105 2.13244 D24 1.05900 0.00132 0.01756 0.01868 0.03702 1.09602 D25 -3.11477 0.00030 0.00768 0.01242 0.01971 -3.09506 D26 -1.04844 0.00023 -0.01391 0.01568 0.00184 -1.04660 D27 -0.00146 0.00000 -0.00003 0.00199 0.00177 0.00032 D28 3.13697 -0.00012 -0.00133 0.00292 0.00156 3.13853 D29 -3.11665 0.00100 0.00923 0.00196 0.01067 -3.10598 D30 0.02178 0.00088 0.00793 0.00289 0.01045 0.03223 D31 0.05314 0.00318 0.01634 0.00237 0.02114 0.07427 D32 2.20031 0.00286 0.01436 0.00591 0.02078 2.22109 D33 -2.09474 0.00241 0.01963 0.00482 0.02588 -2.06886 D34 -0.00635 -0.00018 -0.00233 0.00114 -0.00095 -0.00730 D35 3.13800 -0.00013 -0.00147 0.00054 -0.00074 3.13726 D36 3.13878 -0.00007 -0.00092 -0.00033 -0.00116 3.13762 D37 -0.00005 -0.00001 -0.00006 -0.00093 -0.00096 -0.00101 D38 0.00667 0.00023 0.00234 -0.00033 0.00185 0.00852 D39 -3.14125 0.00005 0.00014 0.00105 0.00125 -3.13999 D40 -3.13173 0.00035 0.00365 -0.00132 0.00201 -3.12972 D41 0.00354 0.00017 0.00145 0.00006 0.00141 0.00495 D42 -0.00275 -0.00014 -0.00116 -0.00123 -0.00224 -0.00499 D43 3.13610 -0.00020 -0.00202 -0.00065 -0.00246 3.13364 D44 -3.13807 0.00005 0.00103 -0.00258 -0.00158 -3.13965 D45 0.00078 0.00000 0.00017 -0.00199 -0.00181 -0.00102 D46 -0.16267 -0.00502 -0.04715 -0.01996 -0.06195 -0.22461 D47 -2.43485 0.01840 0.11473 0.11758 0.23687 -2.19798 Item Value Threshold Converged? Maximum Force 0.030938 0.000450 NO RMS Force 0.007527 0.000300 NO Maximum Displacement 0.264184 0.001800 NO RMS Displacement 0.049557 0.001200 NO Predicted change in Energy=-1.615138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.259050 -0.141599 0.024074 2 6 0 -5.608886 1.207674 0.029911 3 6 0 -6.304765 2.417717 0.026422 4 6 0 -7.798448 2.548947 -0.008929 5 1 0 -3.640969 0.279696 -0.007900 6 1 0 -5.805248 -0.763457 0.840521 7 6 0 -4.195253 1.217925 0.001696 8 6 0 -5.587136 3.634206 0.010117 9 1 0 -8.132892 3.031307 -0.950398 10 6 0 -4.188613 3.641131 -0.002947 11 6 0 -3.490257 2.426529 -0.010210 12 1 0 -6.123531 4.584278 0.004393 13 1 0 -3.647204 4.583974 -0.013945 14 1 0 -2.402655 2.422113 -0.027859 15 16 0 -8.031544 -0.228394 0.281195 16 8 0 -8.532404 1.334761 0.066399 17 8 0 -8.500772 -1.137167 -0.729495 18 1 0 -8.193378 3.120215 0.856137 19 1 0 -5.909765 -0.651894 -0.913159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497760 0.000000 3 C 2.559725 1.395873 0.000000 4 C 3.099979 2.568015 1.499853 0.000000 5 H 2.651954 2.176068 3.415863 4.736468 0.000000 6 H 1.122154 2.140328 3.321467 3.958084 2.547958 7 C 2.471450 1.413951 2.426964 3.841190 1.089769 8 C 3.835149 2.426710 1.412482 2.463342 3.878225 9 H 3.811590 3.264544 2.161647 1.109455 5.351358 10 C 4.312364 2.817794 2.444525 3.771447 3.405757 11 C 3.776595 2.444546 2.814760 4.309930 2.152118 12 H 4.727861 3.415694 2.174240 2.635925 4.969174 13 H 5.399466 3.905063 3.428838 4.623223 4.304287 14 H 4.631102 3.429011 3.902491 5.397317 2.474625 15 S 1.793147 2.827491 3.169949 2.802165 4.429320 16 O 2.711008 2.926506 2.477249 1.420779 5.004479 17 O 2.565996 3.799734 4.246298 3.820982 5.113304 18 H 3.882446 3.319648 2.179172 1.109350 5.435029 19 H 1.122857 2.106633 3.234400 3.824936 2.614343 6 7 8 9 10 6 H 0.000000 7 C 2.687300 0.000000 8 C 4.480690 2.788517 0.000000 9 H 4.798495 4.438450 2.786925 0.000000 10 C 4.767110 2.423219 1.398601 4.102058 0.000000 11 C 4.032237 1.399245 2.419875 4.775329 1.401075 12 H 5.422056 3.879510 1.091050 2.713094 2.152554 13 H 5.829433 3.410409 2.160086 4.838297 1.087290 14 H 4.741263 2.159711 3.407570 5.835907 2.162469 15 S 2.357017 4.109389 4.579115 3.486079 5.460959 16 O 3.526920 4.339206 3.737007 2.017860 4.918604 17 O 3.141728 4.961712 5.639353 4.190502 6.477245 18 H 4.559202 4.509299 2.787909 1.809733 4.128865 19 H 1.760330 2.696800 4.396269 4.302285 4.713906 11 12 13 14 15 11 C 0.000000 12 H 3.404442 0.000000 13 H 2.163150 2.476394 0.000000 14 H 1.087755 4.303594 2.494542 0.000000 15 S 5.268474 5.184491 6.516781 6.229373 0.000000 16 O 5.159561 4.045476 5.867625 6.226158 1.655431 17 O 6.190521 6.238974 7.536616 7.095618 1.437893 18 H 4.832298 2.674550 4.854620 5.899261 3.401461 19 H 4.018211 5.320254 5.774260 4.746904 2.471392 16 17 18 19 16 O 0.000000 17 O 2.597090 0.000000 18 H 1.981533 4.553463 0.000000 19 H 3.432866 2.642449 4.751222 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 -0.760566 -1.264396 0.082565 2 6 0 0.595486 -0.629686 0.043178 3 6 0 0.819978 0.747186 -0.004650 4 6 0 -0.255780 1.791378 -0.048988 5 1 0 1.534367 -2.592789 0.043644 6 1 0 -0.785264 -2.009158 0.921582 7 6 0 1.697262 -1.515550 0.018810 8 6 0 2.144054 1.235774 -0.061326 9 1 0 -0.229106 2.349056 -1.007724 10 6 0 3.232316 0.357317 -0.070482 11 6 0 3.006652 -1.024963 -0.033232 12 1 0 2.327992 2.310444 -0.101831 13 1 0 4.247110 0.745389 -0.112813 14 1 0 3.846635 -1.715931 -0.047495 15 16 0 -2.184337 -0.204510 0.337311 16 8 0 -1.589890 1.316598 0.066546 17 8 0 -3.141870 -0.641370 -0.642393 18 1 0 -0.184129 2.508451 0.794415 19 1 0 -0.830531 -1.907490 -0.835227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3621441 0.6737711 0.5396947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8828980135 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002438 0.002114 -0.001129 Ang= 0.39 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) = -0.650186391738E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 0.025367075 0.005461464 0.002681696 2 6 0.000213156 -0.008008853 -0.000393837 3 6 0.001052027 0.008783509 -0.001276253 4 6 0.001853487 -0.009675969 -0.001740115 5 1 -0.001036144 0.000505212 -0.000100671 6 1 -0.001608292 0.001297443 -0.003148126 7 6 0.002389833 0.007911524 0.001656713 8 6 0.006298707 -0.002014493 0.000700723 9 1 -0.000367582 -0.000391596 -0.001425454 10 6 -0.006500582 -0.001535862 -0.000033919 11 6 -0.004851241 -0.005430431 0.000097656 12 1 -0.000021681 -0.001188704 0.000089426 13 1 0.000082129 0.000199852 0.000035715 14 1 0.000299990 -0.000048848 -0.000071347 15 16 0.001460387 0.006943818 0.015692722 16 8 -0.009201599 0.005270626 0.000755778 17 8 -0.008264509 -0.009605775 -0.016970799 18 1 0.001277596 0.002297185 0.001183582 19 1 -0.008442758 -0.000770104 0.002266511 ------------------------------------------------------------------- Cartesian Forces: Max 0.025367075 RMS 0.006070760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020696685 RMS 0.003255722 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= -1.61D-02 DEPred=-1.62D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 1.4270D+00 1.4648D+00 Trust test= 9.95D-01 RLast= 4.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01801 0.01816 0.01829 0.02007 0.02016 Eigenvalues --- 0.02119 0.02152 0.02199 0.02282 0.02359 Eigenvalues --- 0.04602 0.05377 0.06405 0.07258 0.07791 Eigenvalues --- 0.08409 0.11927 0.12601 0.12963 0.13433 Eigenvalues --- 0.15995 0.16000 0.16000 0.16045 0.17205 Eigenvalues --- 0.22000 0.22525 0.23377 0.23581 0.24460 Eigenvalues --- 0.24844 0.33644 0.33652 0.33681 0.33687 Eigenvalues --- 0.35761 0.37230 0.37230 0.37616 0.39743 Eigenvalues --- 0.39780 0.40190 0.41180 0.42187 0.46025 Eigenvalues --- 0.47583 0.48480 0.48861 0.51797 0.62948 Eigenvalues --- 1.15680 RFO step: Lambda=-3.76452906D-03 EMin= 1.80063563D-02 Quartic linear search produced a step of 0.13329. Iteration 1 RMS(Cart)= 0.02397274 RMS(Int)= 0.00094014 Iteration 2 RMS(Cart)= 0.00079721 RMS(Int)= 0.00049556 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00049556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83036 -0.00562 -0.01117 -0.01527 -0.02651 2.80384 R2 2.12056 -0.00366 -0.00667 -0.01038 -0.01705 2.10351 R3 3.38856 0.01137 0.01511 0.01746 0.03269 3.42124 R4 2.12189 -0.00417 -0.00802 -0.01174 -0.01976 2.10213 R5 2.63782 0.00208 0.00009 0.00026 0.00013 2.63795 R6 2.67198 -0.00264 0.00469 -0.00991 -0.00522 2.66676 R7 2.83431 0.00132 -0.00825 0.00053 -0.00788 2.82643 R8 2.66920 -0.00337 0.00410 -0.01155 -0.00746 2.66174 R9 2.09657 0.00115 -0.00237 0.00366 0.00129 2.09786 R10 2.68488 -0.00122 -0.00868 -0.00389 -0.01252 2.67236 R11 2.09637 0.00165 -0.00208 0.00506 0.00297 2.09934 R12 2.05936 -0.00096 0.00042 -0.00364 -0.00322 2.05614 R13 2.64419 -0.00765 0.00148 -0.01655 -0.01506 2.62913 R14 2.64297 -0.00699 0.00137 -0.01530 -0.01392 2.62905 R15 2.06179 -0.00102 0.00038 -0.00378 -0.00340 2.05839 R16 2.64765 -0.00120 0.00084 -0.00427 -0.00341 2.64423 R17 2.05468 0.00021 -0.00023 0.00036 0.00012 2.05480 R18 2.05556 0.00030 -0.00014 0.00064 0.00049 2.05605 R19 3.12831 0.00255 0.00950 0.00779 0.01748 3.14579 R20 2.71722 0.02070 -0.00073 0.03722 0.03649 2.75372 A1 1.89741 0.00166 0.00245 0.01504 0.01722 1.91463 A2 2.06251 -0.00078 0.00185 -0.00137 0.00068 2.06319 A3 1.85212 0.00491 0.00420 0.03438 0.03808 1.89020 A4 1.84273 0.00030 -0.00302 0.00605 0.00289 1.84562 A5 1.80251 0.00057 0.00042 0.00966 0.00919 1.81170 A6 1.98797 -0.00633 -0.00572 -0.06018 -0.06600 1.92197 A7 2.17064 -0.00086 0.00096 -0.00269 -0.00190 2.16874 A8 2.02689 0.00214 -0.00033 0.00655 0.00636 2.03325 A9 2.08527 -0.00129 -0.00066 -0.00380 -0.00442 2.08085 A10 2.18020 0.00018 -0.00082 -0.00210 -0.00323 2.17698 A11 2.08671 -0.00096 0.00095 -0.00065 0.00035 2.08706 A12 2.01567 0.00078 -0.00017 0.00323 0.00324 2.01891 A13 1.93719 -0.00081 0.00042 -0.00214 -0.00172 1.93547 A14 2.02466 0.00624 0.00376 0.02452 0.02825 2.05291 A15 1.96191 -0.00370 -0.00010 -0.02222 -0.02235 1.93955 A16 1.83467 -0.00241 -0.00405 -0.00879 -0.01272 1.82195 A17 1.90765 0.00090 0.00345 -0.00028 0.00303 1.91068 A18 1.78731 -0.00018 -0.00379 0.00979 0.00605 1.79336 A19 2.09722 -0.00100 0.00271 -0.00645 -0.00372 2.09350 A20 2.10617 0.00070 -0.00059 0.00307 0.00245 2.10861 A21 2.07979 0.00030 -0.00212 0.00339 0.00128 2.08108 A22 2.10878 0.00053 -0.00096 0.00170 0.00070 2.10948 A23 2.09467 -0.00089 0.00273 -0.00542 -0.00267 2.09200 A24 2.07973 0.00036 -0.00177 0.00372 0.00197 2.08170 A25 2.08768 0.00053 0.00042 -0.00021 0.00020 2.08787 A26 2.09706 -0.00030 -0.00119 -0.00020 -0.00139 2.09567 A27 2.09843 -0.00024 0.00077 0.00043 0.00121 2.09964 A28 2.09164 0.00049 0.00083 -0.00005 0.00077 2.09242 A29 2.09486 -0.00029 -0.00143 -0.00041 -0.00184 2.09302 A30 2.09668 -0.00020 0.00061 0.00046 0.00107 2.09775 A31 1.80777 0.00315 -0.00916 0.01516 0.00527 1.81304 A32 1.82593 0.00139 -0.02355 0.00456 -0.02085 1.80508 A33 1.98980 -0.00423 -0.00528 -0.03190 -0.04062 1.94918 A34 2.28834 -0.00772 0.00123 -0.03014 -0.02850 2.25984 D1 -2.26921 -0.00059 -0.00638 -0.02945 -0.03561 -2.30482 D2 0.90221 -0.00036 -0.00539 -0.03204 -0.03713 0.86508 D3 -0.17120 0.00063 -0.00714 -0.01005 -0.01691 -0.18811 D4 3.00023 0.00086 -0.00615 -0.01264 -0.01844 2.98179 D5 2.08530 -0.00427 -0.00973 -0.06318 -0.07330 2.01200 D6 -1.02646 -0.00404 -0.00874 -0.06577 -0.07483 -1.10129 D7 0.25286 -0.00032 0.00969 -0.00629 0.00249 0.25534 D8 2.34211 -0.00308 -0.01668 -0.03336 -0.04899 2.29312 D9 2.37894 0.00159 0.01172 0.01741 0.02803 2.40698 D10 -1.81499 -0.00117 -0.01465 -0.00966 -0.02344 -1.83843 D11 -1.93894 -0.00062 0.00732 0.00331 0.00962 -1.92931 D12 0.15032 -0.00338 -0.01905 -0.02377 -0.04185 0.10846 D13 -0.02057 0.00022 -0.00092 0.01391 0.01316 -0.00741 D14 -3.12331 0.00010 0.00037 -0.00164 -0.00112 -3.12443 D15 3.09025 0.00004 -0.00194 0.01674 0.01489 3.10515 D16 -0.01248 -0.00008 -0.00065 0.00119 0.00061 -0.01187 D17 -0.01554 -0.00007 -0.00030 0.00376 0.00339 -0.01215 D18 3.12940 -0.00017 -0.00032 -0.00206 -0.00249 3.12691 D19 -3.12885 0.00014 0.00062 0.00130 0.00191 -3.12694 D20 0.01610 0.00004 0.00060 -0.00452 -0.00397 0.01213 D21 -2.00813 -0.00039 0.00616 0.00324 0.00948 -1.99866 D22 0.08398 0.00030 0.00385 0.00762 0.01177 0.09575 D23 2.13244 0.00171 0.00147 0.02122 0.02260 2.15504 D24 1.09602 -0.00030 0.00493 0.01815 0.02321 1.11923 D25 -3.09506 0.00038 0.00263 0.02254 0.02550 -3.06956 D26 -1.04660 0.00180 0.00025 0.03613 0.03633 -1.01027 D27 0.00032 0.00008 0.00024 0.00284 0.00303 0.00335 D28 3.13853 0.00009 0.00021 0.00466 0.00485 -3.13980 D29 -3.10598 -0.00002 0.00142 -0.01118 -0.00986 -3.11584 D30 0.03223 -0.00001 0.00139 -0.00936 -0.00803 0.02420 D31 0.07427 -0.00138 0.00282 -0.03583 -0.03292 0.04135 D32 2.22109 -0.00025 0.00277 -0.02956 -0.02679 2.19431 D33 -2.06886 -0.00021 0.00345 -0.02919 -0.02573 -2.09459 D34 -0.00730 0.00001 -0.00013 0.00382 0.00369 -0.00361 D35 3.13726 0.00004 -0.00010 0.00389 0.00382 3.14108 D36 3.13762 -0.00009 -0.00015 -0.00193 -0.00214 3.13548 D37 -0.00101 -0.00006 -0.00013 -0.00186 -0.00201 -0.00302 D38 0.00852 -0.00002 0.00025 -0.00353 -0.00328 0.00524 D39 -3.13999 -0.00002 0.00017 -0.00055 -0.00036 -3.14036 D40 -3.12972 -0.00003 0.00027 -0.00531 -0.00509 -3.13481 D41 0.00495 -0.00002 0.00019 -0.00233 -0.00217 0.00278 D42 -0.00499 -0.00003 -0.00030 0.00017 -0.00010 -0.00508 D43 3.13364 -0.00007 -0.00033 0.00009 -0.00023 3.13341 D44 -3.13965 -0.00004 -0.00021 -0.00281 -0.00301 3.14052 D45 -0.00102 -0.00007 -0.00024 -0.00289 -0.00314 -0.00417 D46 -0.22461 0.00184 -0.00826 0.03466 0.02669 -0.19793 D47 -2.19798 0.00026 0.03157 0.03478 0.06574 -2.13224 Item Value Threshold Converged? Maximum Force 0.020697 0.000450 NO RMS Force 0.003256 0.000300 NO Maximum Displacement 0.124609 0.001800 NO RMS Displacement 0.024111 0.001200 NO Predicted change in Energy=-2.292078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.242666 -0.134557 0.029952 2 6 0 -5.600270 1.202894 0.032642 3 6 0 -6.299936 2.410765 0.019399 4 6 0 -7.790446 2.531896 -0.008436 5 1 0 -3.632328 0.289054 0.010313 6 1 0 -5.781920 -0.773721 0.816237 7 6 0 -4.189359 1.223710 0.014087 8 6 0 -5.588451 3.626274 0.002386 9 1 0 -8.132548 2.992735 -0.958700 10 6 0 -4.197296 3.638921 -0.005388 11 6 0 -3.494525 2.428940 -0.002573 12 1 0 -6.129731 4.571479 -0.006302 13 1 0 -3.661054 4.584776 -0.017370 14 1 0 -2.406596 2.428027 -0.016289 15 16 0 -8.029461 -0.226359 0.306795 16 8 0 -8.547079 1.341886 0.097430 17 8 0 -8.494054 -1.094533 -0.767390 18 1 0 -8.159345 3.134140 0.849098 19 1 0 -5.975705 -0.648366 -0.919871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483730 0.000000 3 C 2.545987 1.395944 0.000000 4 C 3.083353 2.562187 1.495682 0.000000 5 H 2.644559 2.169884 3.408500 4.724472 0.000000 6 H 1.113132 2.134017 3.323288 3.954917 2.529772 7 C 2.461953 1.411187 2.421500 3.831408 1.088062 8 C 3.817408 2.423598 1.408533 2.458975 3.868271 9 H 3.785372 3.255568 2.157274 1.110138 5.338619 10 C 4.292310 2.811407 2.435176 3.759819 3.397212 11 C 3.758304 2.436922 2.805556 4.297158 2.144357 12 H 4.707530 3.410163 2.167560 2.630186 4.957465 13 H 5.379503 3.898741 3.419266 4.611537 4.295907 14 H 4.613502 3.420950 3.893542 5.384857 2.465428 15 S 1.810444 2.831765 3.166745 2.786480 4.437153 16 O 2.737655 2.950797 2.489626 1.414152 5.027009 17 O 2.574113 3.780504 4.209549 3.771216 5.114245 18 H 3.876731 3.308350 2.160804 1.110923 5.412204 19 H 1.112399 2.115514 3.216463 3.773336 2.689872 6 7 8 9 10 6 H 0.000000 7 C 2.677579 0.000000 8 C 4.478811 2.780272 0.000000 9 H 4.781428 4.429955 2.792398 0.000000 10 C 4.759991 2.415303 1.391235 4.100314 0.000000 11 C 4.019909 1.391276 2.412087 4.768994 1.399267 12 H 5.419291 3.869498 1.089253 2.722273 2.145687 13 H 5.822926 3.402478 2.152667 4.838900 1.087354 14 H 4.726214 2.151638 3.400051 5.830400 2.161709 15 S 2.368666 4.115187 4.570993 3.460444 5.451912 16 O 3.555079 4.360119 3.739109 2.003134 4.920118 17 O 3.156971 4.951299 5.596526 4.107682 6.438041 18 H 4.574343 4.484170 2.751111 1.813518 4.084457 19 H 1.751382 2.750996 4.390111 4.232151 4.730735 11 12 13 14 15 11 C 0.000000 12 H 3.396292 0.000000 13 H 2.162308 2.468738 0.000000 14 H 1.088016 4.296070 2.495041 0.000000 15 S 5.264215 5.169744 6.506541 6.226296 0.000000 16 O 5.169138 4.035419 5.865386 6.236839 1.664679 17 O 6.164016 6.186516 7.494996 7.073169 1.457205 18 H 4.794079 2.630016 4.805178 5.860172 3.406453 19 H 4.058017 5.301426 5.792917 4.797832 2.429138 16 17 18 19 16 O 0.000000 17 O 2.585897 0.000000 18 H 1.981797 4.539465 0.000000 19 H 3.407047 2.562108 4.712207 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 -0.740065 -1.274417 0.082465 2 6 0 0.599313 -0.637358 0.041520 3 6 0 0.812491 0.741063 -0.014802 4 6 0 -0.272141 1.770299 -0.051026 5 1 0 1.557119 -2.584354 0.055939 6 1 0 -0.767533 -2.038623 0.891353 7 6 0 1.710185 -1.507519 0.026325 8 6 0 2.128742 1.239339 -0.071093 9 1 0 -0.267372 2.316672 -1.017391 10 6 0 3.219317 0.375532 -0.075292 11 6 0 3.007030 -1.006774 -0.029311 12 1 0 2.300448 2.314138 -0.113475 13 1 0 4.230042 0.774230 -0.117890 14 1 0 3.852970 -1.690919 -0.039860 15 16 0 -2.183112 -0.216173 0.357130 16 8 0 -1.605831 1.322715 0.093069 17 8 0 -3.110081 -0.630142 -0.688242 18 1 0 -0.164936 2.494596 0.784468 19 1 0 -0.872879 -1.868536 -0.848564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3588564 0.6762345 0.5428288 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 339.2376658495 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001387 0.000079 -0.002213 Ang= -0.30 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) = -0.678758061370E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 0.008818474 -0.000263258 0.003857513 2 6 0.000325663 -0.002206045 -0.000617937 3 6 0.000428162 0.002868402 -0.000730134 4 6 -0.000008195 -0.002800705 -0.002030765 5 1 -0.000239252 -0.000858630 0.000021815 6 1 0.000096480 -0.000396145 -0.000164847 7 6 0.002195601 0.001582956 0.001028761 8 6 0.001586896 0.001204578 0.000605477 9 1 -0.000206851 0.000809747 -0.001718933 10 6 -0.000924566 0.001760253 0.000013725 11 6 0.001110119 -0.001829071 0.000024764 12 1 -0.000669261 0.000239053 -0.000056057 13 1 0.000641360 0.000422803 -0.000050862 14 1 0.000711929 0.000378094 -0.000020124 15 16 -0.000531134 0.000390543 0.001876165 16 8 -0.007314707 -0.001946466 0.003091504 17 8 -0.003086855 -0.000136729 -0.003879807 18 1 -0.000224427 0.002157370 0.000898089 19 1 -0.002709437 -0.001376750 -0.002148347 ------------------------------------------------------------------- Cartesian Forces: Max 0.008818474 RMS 0.002141471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006441526 RMS 0.001545956 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.86D-03 DEPred=-2.29D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.4000D+00 6.4978D-01 Trust test= 1.25D+00 RLast= 2.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01671 0.01816 0.01831 0.01983 0.02017 Eigenvalues --- 0.02111 0.02123 0.02152 0.02203 0.02294 Eigenvalues --- 0.04609 0.04938 0.06235 0.07327 0.07834 Eigenvalues --- 0.08305 0.11918 0.12644 0.12839 0.13209 Eigenvalues --- 0.15977 0.16000 0.16001 0.16015 0.16645 Eigenvalues --- 0.21644 0.22001 0.22534 0.23468 0.24410 Eigenvalues --- 0.24760 0.33646 0.33667 0.33687 0.33741 Eigenvalues --- 0.36300 0.37230 0.37246 0.37939 0.39716 Eigenvalues --- 0.40176 0.40216 0.41153 0.42358 0.46614 Eigenvalues --- 0.47605 0.48476 0.50864 0.56879 0.58833 Eigenvalues --- 1.15367 RFO step: Lambda=-1.21835071D-03 EMin= 1.67138109D-02 Quartic linear search produced a step of 0.48046. Iteration 1 RMS(Cart)= 0.02783081 RMS(Int)= 0.00086214 Iteration 2 RMS(Cart)= 0.00078987 RMS(Int)= 0.00029289 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00029289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80384 0.00215 -0.01274 0.00710 -0.00564 2.79820 R2 2.10351 0.00015 -0.00819 0.00075 -0.00744 2.09608 R3 3.42124 0.00644 0.01570 0.01012 0.02578 3.44702 R4 2.10213 0.00182 -0.00949 0.00749 -0.00201 2.10012 R5 2.63795 0.00383 0.00006 0.00835 0.00842 2.64637 R6 2.66676 0.00251 -0.00251 0.00833 0.00580 2.67256 R7 2.82643 0.00457 -0.00379 0.01105 0.00730 2.83373 R8 2.66174 0.00233 -0.00359 0.00843 0.00484 2.66658 R9 2.09786 0.00187 0.00062 0.00533 0.00595 2.10381 R10 2.67236 0.00376 -0.00602 0.00862 0.00261 2.67497 R11 2.09934 0.00194 0.00143 0.00523 0.00666 2.10600 R12 2.05614 0.00062 -0.00155 0.00328 0.00173 2.05787 R13 2.62913 0.00078 -0.00723 0.00622 -0.00100 2.62813 R14 2.62905 0.00099 -0.00669 0.00640 -0.00027 2.62879 R15 2.05839 0.00054 -0.00163 0.00304 0.00141 2.05980 R16 2.64423 0.00240 -0.00164 0.00857 0.00696 2.65120 R17 2.05480 0.00068 0.00006 0.00273 0.00278 2.05759 R18 2.05605 0.00071 0.00024 0.00279 0.00302 2.05907 R19 3.14579 0.00048 0.00840 0.00314 0.01150 3.15729 R20 2.75372 0.00393 0.01753 -0.00200 0.01554 2.76925 A1 1.91463 0.00107 0.00827 0.00779 0.01616 1.93079 A2 2.06319 -0.00091 0.00033 -0.00506 -0.00487 2.05832 A3 1.89020 0.00167 0.01830 0.00818 0.02545 1.91565 A4 1.84562 0.00032 0.00139 0.00306 0.00440 1.85002 A5 1.81170 0.00027 0.00441 0.00669 0.01031 1.82201 A6 1.92197 -0.00228 -0.03171 -0.01907 -0.05063 1.87134 A7 2.16874 -0.00103 -0.00091 -0.00339 -0.00457 2.16417 A8 2.03325 0.00151 0.00306 0.00441 0.00766 2.04092 A9 2.08085 -0.00048 -0.00212 -0.00095 -0.00302 2.07783 A10 2.17698 0.00017 -0.00155 0.00050 -0.00131 2.17567 A11 2.08706 -0.00064 0.00017 -0.00136 -0.00121 2.08585 A12 2.01891 0.00047 0.00155 0.00105 0.00273 2.02164 A13 1.93547 -0.00036 -0.00083 -0.00280 -0.00379 1.93168 A14 2.05291 0.00255 0.01357 0.00993 0.02320 2.07611 A15 1.93955 -0.00166 -0.01074 -0.00825 -0.01891 1.92064 A16 1.82195 -0.00042 -0.00611 0.00468 -0.00100 1.82095 A17 1.91068 0.00000 0.00145 -0.00451 -0.00324 1.90744 A18 1.79336 -0.00010 0.00291 0.00111 0.00390 1.79726 A19 2.09350 -0.00091 -0.00179 -0.00606 -0.00783 2.08567 A20 2.10861 0.00050 0.00117 0.00214 0.00326 2.11187 A21 2.08108 0.00042 0.00062 0.00392 0.00455 2.08563 A22 2.10948 0.00048 0.00034 0.00187 0.00217 2.11166 A23 2.09200 -0.00071 -0.00128 -0.00409 -0.00535 2.08665 A24 2.08170 0.00024 0.00095 0.00222 0.00318 2.08488 A25 2.08787 0.00015 0.00009 -0.00044 -0.00034 2.08754 A26 2.09567 0.00028 -0.00067 0.00316 0.00249 2.09816 A27 2.09964 -0.00044 0.00058 -0.00271 -0.00214 2.09749 A28 2.09242 -0.00001 0.00037 -0.00117 -0.00080 2.09161 A29 2.09302 0.00039 -0.00088 0.00383 0.00295 2.09596 A30 2.09775 -0.00039 0.00051 -0.00266 -0.00215 2.09560 A31 1.81304 0.00340 0.00253 0.01568 0.01791 1.83095 A32 1.80508 0.00208 -0.01002 0.01242 0.00215 1.80723 A33 1.94918 -0.00338 -0.01952 -0.02303 -0.04210 1.90708 A34 2.25984 -0.00400 -0.01369 -0.01620 -0.03041 2.22943 D1 -2.30482 -0.00040 -0.01711 -0.02499 -0.04215 -2.34697 D2 0.86508 -0.00031 -0.01784 -0.02793 -0.04549 0.81959 D3 -0.18811 0.00026 -0.00813 -0.01801 -0.02605 -0.21416 D4 2.98179 0.00036 -0.00886 -0.02096 -0.02939 2.95240 D5 2.01200 -0.00214 -0.03522 -0.04113 -0.07719 1.93480 D6 -1.10129 -0.00204 -0.03595 -0.04408 -0.08053 -1.18182 D7 0.25534 -0.00038 0.00119 -0.00313 -0.00257 0.25277 D8 2.29312 -0.00194 -0.02354 -0.01744 -0.04119 2.25193 D9 2.40698 0.00068 0.01347 0.00626 0.01921 2.42619 D10 -1.83843 -0.00088 -0.01126 -0.00804 -0.01941 -1.85784 D11 -1.92931 0.00013 0.00462 0.00700 0.01095 -1.91836 D12 0.10846 -0.00143 -0.02011 -0.00731 -0.02767 0.08080 D13 -0.00741 0.00036 0.00632 0.01419 0.02089 0.01348 D14 -3.12443 0.00013 -0.00054 0.00431 0.00424 -3.12019 D15 3.10515 0.00029 0.00716 0.01729 0.02446 3.12961 D16 -0.01187 0.00006 0.00029 0.00740 0.00781 -0.00406 D17 -0.01215 -0.00010 0.00163 -0.00190 -0.00055 -0.01270 D18 3.12691 -0.00016 -0.00120 -0.00381 -0.00535 3.12156 D19 -3.12694 0.00000 0.00092 -0.00464 -0.00368 -3.13062 D20 0.01213 -0.00006 -0.00191 -0.00655 -0.00848 0.00365 D21 -1.99866 -0.00052 0.00455 0.00829 0.01322 -1.98543 D22 0.09575 0.00051 0.00566 0.01969 0.02618 0.12192 D23 2.15504 0.00088 0.01086 0.02169 0.03263 2.18767 D24 1.11923 -0.00032 0.01115 0.01779 0.02928 1.14850 D25 -3.06956 0.00071 0.01225 0.02919 0.04223 -3.02733 D26 -1.01027 0.00108 0.01746 0.03120 0.04868 -0.96158 D27 0.00335 -0.00001 0.00146 -0.00288 -0.00157 0.00178 D28 -3.13980 0.00000 0.00233 -0.00292 -0.00064 -3.14044 D29 -3.11584 -0.00021 -0.00474 -0.01189 -0.01673 -3.13257 D30 0.02420 -0.00020 -0.00386 -0.01192 -0.01581 0.00839 D31 0.04135 -0.00174 -0.01582 -0.05078 -0.06631 -0.02495 D32 2.19431 -0.00088 -0.01287 -0.04423 -0.05667 2.13763 D33 -2.09459 -0.00107 -0.01236 -0.04704 -0.05909 -2.15369 D34 -0.00361 0.00000 0.00177 0.00104 0.00276 -0.00085 D35 3.14108 0.00004 0.00183 0.00208 0.00394 -3.13817 D36 3.13548 -0.00006 -0.00103 -0.00087 -0.00206 3.13342 D37 -0.00302 -0.00002 -0.00097 0.00017 -0.00088 -0.00390 D38 0.00524 -0.00005 -0.00158 -0.00266 -0.00419 0.00105 D39 -3.14036 -0.00003 -0.00018 -0.00131 -0.00143 3.14140 D40 -3.13481 -0.00006 -0.00244 -0.00262 -0.00511 -3.13992 D41 0.00278 -0.00004 -0.00104 -0.00127 -0.00235 0.00043 D42 -0.00508 0.00004 -0.00005 0.00356 0.00357 -0.00151 D43 3.13341 0.00001 -0.00011 0.00253 0.00240 3.13581 D44 3.14052 0.00002 -0.00145 0.00220 0.00080 3.14133 D45 -0.00417 -0.00001 -0.00151 0.00117 -0.00037 -0.00454 D46 -0.19793 0.00168 0.01282 0.04035 0.05248 -0.14544 D47 -2.13224 -0.00108 0.03158 0.02745 0.05861 -2.07363 Item Value Threshold Converged? Maximum Force 0.006442 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.108473 0.001800 NO RMS Displacement 0.027987 0.001200 NO Predicted change in Energy=-9.759359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.227911 -0.140419 0.024969 2 6 0 -5.588184 1.194987 0.031237 3 6 0 -6.296640 2.402752 0.008726 4 6 0 -7.791958 2.514037 -0.008029 5 1 0 -3.616065 0.293073 0.037537 6 1 0 -5.757259 -0.802691 0.780086 7 6 0 -4.174314 1.228048 0.030516 8 6 0 -5.589004 3.623453 -0.009139 9 1 0 -8.142970 2.949598 -0.970570 10 6 0 -4.198080 3.645121 -0.006847 11 6 0 -3.486071 2.436421 0.012241 12 1 0 -6.139685 4.563970 -0.025576 13 1 0 -3.664820 4.594320 -0.020957 14 1 0 -2.396492 2.444522 0.008715 15 16 0 -8.024356 -0.228724 0.328738 16 8 0 -8.568201 1.340847 0.149465 17 8 0 -8.521051 -1.042667 -0.784036 18 1 0 -8.136600 3.157083 0.834412 19 1 0 -6.033106 -0.645769 -0.945465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480744 0.000000 3 C 2.544152 1.400397 0.000000 4 C 3.081148 2.568668 1.499547 0.000000 5 H 2.647605 2.168581 3.411314 4.729994 0.000000 6 H 1.109197 2.140112 3.340777 3.970114 2.517298 7 C 2.467792 1.414256 2.425834 3.839609 1.088977 8 C 3.817867 2.428802 1.411092 2.466539 3.871189 9 H 3.769185 3.257178 2.160323 1.113287 5.344743 10 C 4.295526 2.817267 2.438786 3.767666 3.402490 11 C 3.762706 2.441392 2.810773 4.306634 2.147436 12 H 4.705489 3.414298 2.167182 2.632972 4.961170 13 H 5.384172 3.906087 3.424958 4.621798 4.301921 14 H 4.621900 3.427643 3.900372 5.395939 2.473241 15 S 1.824086 2.837322 3.164186 2.773114 4.448607 16 O 2.772473 2.985927 2.511461 1.415533 5.063004 17 O 2.593652 3.778026 4.177007 3.712668 5.149570 18 H 3.895101 3.315016 2.153189 1.114447 5.410434 19 H 1.111337 2.130795 3.205216 3.735869 2.773050 6 7 8 9 10 6 H 0.000000 7 C 2.681692 0.000000 8 C 4.499104 2.782244 0.000000 9 H 4.778712 4.440285 2.810902 0.000000 10 C 4.778423 2.417478 1.391094 4.120032 0.000000 11 C 4.029854 1.390747 2.414917 4.787063 1.402952 12 H 5.440257 3.872235 1.089997 2.740868 2.148131 13 H 5.843603 3.404999 2.155274 4.864227 1.088828 14 H 4.736471 2.154283 3.403282 5.851163 2.165040 15 S 2.381781 4.127220 4.569943 3.435695 5.455243 16 O 3.590798 4.396944 3.756470 2.005836 4.942880 17 O 3.184746 4.971294 5.565074 4.014464 6.423975 18 H 4.619959 4.479635 2.723844 1.816879 4.056826 19 H 1.754492 2.814043 4.393198 4.168791 4.760258 11 12 13 14 15 11 C 0.000000 12 H 3.401406 0.000000 13 H 2.165544 2.475056 0.000000 14 H 1.089615 4.301713 2.496230 0.000000 15 S 5.272495 5.162116 6.510730 6.238711 0.000000 16 O 5.200688 4.039412 5.887044 6.271196 1.670766 17 O 6.171639 6.138448 7.479365 7.092190 1.465426 18 H 4.777314 2.589706 4.774320 5.842803 3.425200 19 H 4.111506 5.291402 5.824262 4.866756 2.400541 16 17 18 19 16 O 0.000000 17 O 2.560232 0.000000 18 H 1.988503 4.517197 0.000000 19 H 3.401797 2.524571 4.696204 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 -0.724230 -1.295996 0.067183 2 6 0 0.607086 -0.648651 0.033350 3 6 0 0.802876 0.736594 -0.028890 4 6 0 -0.299097 1.753307 -0.053162 5 1 0 1.590655 -2.580941 0.073223 6 1 0 -0.754348 -2.087235 0.843940 7 6 0 1.734726 -1.502198 0.035413 8 6 0 2.115631 1.251301 -0.083068 9 1 0 -0.319856 2.287275 -1.029817 10 6 0 3.218272 0.403188 -0.077698 11 6 0 3.024622 -0.985088 -0.018840 12 1 0 2.268909 2.329426 -0.130441 13 1 0 4.225745 0.813976 -0.120090 14 1 0 3.882766 -1.656540 -0.019674 15 16 0 -2.180522 -0.239785 0.368714 16 8 0 -1.633607 1.322114 0.138901 17 8 0 -3.094838 -0.596995 -0.719359 18 1 0 -0.154520 2.492987 0.767791 19 1 0 -0.902745 -1.838073 -0.886418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3512674 0.6741709 0.5424093 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8934446420 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003158 -0.000089 -0.003104 Ang= -0.51 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) = -0.690551289864E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.000225826 -0.001144324 0.001886015 2 6 0.000910520 0.002702207 -0.000485897 3 6 0.001302247 -0.001457966 0.000093772 4 6 0.000748542 0.001383512 -0.002817030 5 1 -0.000109879 -0.000215153 0.000098004 6 1 0.000606403 -0.000288557 0.000531339 7 6 -0.000440432 0.000640622 0.000398900 8 6 0.000278182 -0.000631868 0.000418440 9 1 0.000370981 0.000106967 -0.000538073 10 6 -0.000097677 -0.000573440 0.000086487 11 6 -0.000366524 0.000259341 -0.000082555 12 1 -0.000133880 0.000049537 -0.000098582 13 1 0.000056456 -0.000349538 -0.000064610 14 1 -0.000322652 0.000241893 0.000065693 15 16 -0.001950208 -0.001665840 -0.003073187 16 8 -0.001123555 -0.001737528 0.004687358 17 8 0.000386981 0.002352171 0.001761054 18 1 -0.000937903 0.000619868 -0.000255806 19 1 0.001048224 -0.000291906 -0.002611321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687358 RMS 0.001266661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774892 RMS 0.000693698 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.18D-03 DEPred=-9.76D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.4000D+00 7.1348D-01 Trust test= 1.21D+00 RLast= 2.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01127 0.01816 0.01841 0.01910 0.02020 Eigenvalues --- 0.02034 0.02122 0.02153 0.02203 0.02292 Eigenvalues --- 0.04571 0.04962 0.06474 0.07673 0.07865 Eigenvalues --- 0.08262 0.12281 0.12801 0.13057 0.13970 Eigenvalues --- 0.15816 0.16000 0.16000 0.16031 0.16401 Eigenvalues --- 0.21997 0.22484 0.22721 0.23608 0.24402 Eigenvalues --- 0.24744 0.33646 0.33687 0.33708 0.33758 Eigenvalues --- 0.36697 0.37231 0.37290 0.38090 0.39729 Eigenvalues --- 0.40191 0.40474 0.41068 0.42749 0.46882 Eigenvalues --- 0.47585 0.48480 0.50947 0.58681 0.60519 Eigenvalues --- 1.15258 RFO step: Lambda=-5.16327811D-04 EMin= 1.12711118D-02 Quartic linear search produced a step of 0.33904. Iteration 1 RMS(Cart)= 0.02486869 RMS(Int)= 0.00058064 Iteration 2 RMS(Cart)= 0.00059699 RMS(Int)= 0.00022188 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00022188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79820 0.00144 -0.00191 0.00072 -0.00111 2.79709 R2 2.09608 0.00079 -0.00252 0.00040 -0.00212 2.09395 R3 3.44702 0.00179 0.00874 0.00605 0.01482 3.46184 R4 2.10012 0.00260 -0.00068 0.00555 0.00487 2.10499 R5 2.64637 -0.00113 0.00285 -0.00414 -0.00130 2.64507 R6 2.67256 -0.00074 0.00197 -0.00311 -0.00117 2.67139 R7 2.83373 0.00077 0.00248 0.00000 0.00245 2.83618 R8 2.66658 -0.00064 0.00164 -0.00315 -0.00154 2.66504 R9 2.10381 0.00039 0.00202 0.00079 0.00281 2.10661 R10 2.67497 0.00196 0.00088 0.00256 0.00337 2.67834 R11 2.10600 0.00045 0.00226 0.00122 0.00348 2.10948 R12 2.05787 0.00013 0.00059 -0.00010 0.00049 2.05836 R13 2.62813 -0.00053 -0.00034 -0.00334 -0.00365 2.62448 R14 2.62879 -0.00054 -0.00009 -0.00331 -0.00337 2.62542 R15 2.05980 0.00011 0.00048 -0.00016 0.00031 2.06011 R16 2.65120 -0.00112 0.00236 -0.00428 -0.00186 2.64934 R17 2.05759 -0.00028 0.00094 -0.00128 -0.00033 2.05725 R18 2.05907 -0.00032 0.00102 -0.00141 -0.00038 2.05869 R19 3.15729 -0.00045 0.00390 0.00209 0.00593 3.16322 R20 2.76925 -0.00277 0.00527 -0.00243 0.00284 2.77209 A1 1.93079 0.00025 0.00548 0.00046 0.00613 1.93692 A2 2.05832 -0.00074 -0.00165 -0.00439 -0.00623 2.05209 A3 1.91565 -0.00094 0.00863 -0.00401 0.00419 1.91984 A4 1.85002 0.00021 0.00149 0.00080 0.00237 1.85239 A5 1.82201 0.00015 0.00350 0.00305 0.00637 1.82839 A6 1.87134 0.00122 -0.01717 0.00524 -0.01189 1.85945 A7 2.16417 0.00003 -0.00155 -0.00042 -0.00227 2.16191 A8 2.04092 -0.00021 0.00260 -0.00008 0.00279 2.04370 A9 2.07783 0.00018 -0.00102 0.00045 -0.00056 2.07727 A10 2.17567 0.00087 -0.00044 0.00252 0.00165 2.17732 A11 2.08585 -0.00020 -0.00041 -0.00050 -0.00086 2.08499 A12 2.02164 -0.00067 0.00093 -0.00202 -0.00077 2.02087 A13 1.93168 0.00008 -0.00129 -0.00009 -0.00139 1.93029 A14 2.07611 -0.00054 0.00787 -0.00123 0.00592 2.08202 A15 1.92064 0.00039 -0.00641 0.00201 -0.00416 1.91648 A16 1.82095 0.00072 -0.00034 0.00568 0.00581 1.82676 A17 1.90744 -0.00031 -0.00110 -0.00216 -0.00335 1.90408 A18 1.79726 -0.00038 0.00132 -0.00455 -0.00324 1.79402 A19 2.08567 -0.00022 -0.00265 -0.00122 -0.00383 2.08183 A20 2.11187 0.00001 0.00110 -0.00009 0.00093 2.11280 A21 2.08563 0.00021 0.00154 0.00131 0.00288 2.08851 A22 2.11166 0.00010 0.00074 0.00007 0.00072 2.11238 A23 2.08665 -0.00014 -0.00181 -0.00052 -0.00230 2.08435 A24 2.08488 0.00004 0.00108 0.00045 0.00157 2.08645 A25 2.08754 0.00003 -0.00011 0.00036 0.00026 2.08780 A26 2.09816 0.00021 0.00084 0.00111 0.00195 2.10011 A27 2.09749 -0.00024 -0.00073 -0.00148 -0.00221 2.09528 A28 2.09161 -0.00012 -0.00027 -0.00026 -0.00052 2.09110 A29 2.09596 0.00031 0.00100 0.00157 0.00256 2.09852 A30 2.09560 -0.00019 -0.00073 -0.00131 -0.00205 2.09355 A31 1.83095 0.00057 0.00607 0.00282 0.00842 1.83937 A32 1.80723 0.00100 0.00073 0.00434 0.00509 1.81232 A33 1.90708 -0.00114 -0.01427 -0.01158 -0.02547 1.88162 A34 2.22943 -0.00025 -0.01031 -0.00272 -0.01388 2.21556 D1 -2.34697 -0.00042 -0.01429 -0.02381 -0.03820 -2.38517 D2 0.81959 -0.00032 -0.01542 -0.02112 -0.03641 0.78318 D3 -0.21416 -0.00049 -0.00883 -0.02575 -0.03453 -0.24869 D4 2.95240 -0.00039 -0.00996 -0.02305 -0.03274 2.91966 D5 1.93480 -0.00020 -0.02617 -0.02544 -0.05195 1.88286 D6 -1.18182 -0.00010 -0.02730 -0.02275 -0.05016 -1.23198 D7 0.25277 -0.00009 -0.00087 0.00331 0.00200 0.25477 D8 2.25193 -0.00073 -0.01397 -0.00665 -0.02085 2.23108 D9 2.42619 -0.00011 0.00651 0.00145 0.00773 2.43392 D10 -1.85784 -0.00074 -0.00658 -0.00850 -0.01512 -1.87296 D11 -1.91836 0.00067 0.00371 0.00749 0.01088 -1.90748 D12 0.08080 0.00004 -0.00938 -0.00246 -0.01197 0.06883 D13 0.01348 0.00031 0.00708 0.01177 0.01916 0.03264 D14 -3.12019 0.00024 0.00144 0.01118 0.01295 -3.10724 D15 3.12961 0.00020 0.00829 0.00901 0.01738 -3.13619 D16 -0.00406 0.00013 0.00265 0.00842 0.01118 0.00711 D17 -0.01270 -0.00016 -0.00019 -0.00751 -0.00789 -0.02059 D18 3.12156 -0.00018 -0.00181 -0.00798 -0.01006 3.11150 D19 -3.13062 -0.00006 -0.00125 -0.00494 -0.00617 -3.13678 D20 0.00365 -0.00008 -0.00288 -0.00542 -0.00833 -0.00468 D21 -1.98543 0.00009 0.00448 0.02349 0.02829 -1.95714 D22 0.12192 0.00074 0.00888 0.03028 0.03969 0.16161 D23 2.18767 0.00017 0.01106 0.02493 0.03609 2.22376 D24 1.14850 0.00017 0.00993 0.02406 0.03429 1.18279 D25 -3.02733 0.00082 0.01432 0.03085 0.04569 -2.98164 D26 -0.96158 0.00024 0.01651 0.02551 0.04209 -0.91949 D27 0.00178 -0.00009 -0.00053 -0.00563 -0.00627 -0.00450 D28 -3.14044 -0.00007 -0.00022 -0.00544 -0.00571 3.13703 D29 -3.13257 -0.00016 -0.00567 -0.00618 -0.01195 3.13866 D30 0.00839 -0.00015 -0.00536 -0.00600 -0.01138 -0.00299 D31 -0.02495 -0.00146 -0.02248 -0.05681 -0.07905 -0.10400 D32 2.13763 -0.00112 -0.01922 -0.05301 -0.07189 2.06574 D33 -2.15369 -0.00133 -0.02004 -0.05503 -0.07469 -2.22838 D34 -0.00085 -0.00002 0.00094 -0.00060 0.00029 -0.00055 D35 -3.13817 0.00000 0.00134 -0.00023 0.00113 -3.13704 D36 3.13342 -0.00004 -0.00070 -0.00109 -0.00191 3.13151 D37 -0.00390 -0.00002 -0.00030 -0.00072 -0.00108 -0.00498 D38 0.00105 -0.00001 -0.00142 -0.00043 -0.00182 -0.00077 D39 3.14140 -0.00001 -0.00049 -0.00022 -0.00065 3.14074 D40 -3.13992 -0.00003 -0.00173 -0.00061 -0.00238 3.14089 D41 0.00043 -0.00002 -0.00080 -0.00040 -0.00122 -0.00079 D42 -0.00151 0.00007 0.00121 0.00353 0.00479 0.00329 D43 3.13581 0.00005 0.00081 0.00317 0.00397 3.13978 D44 3.14133 0.00006 0.00027 0.00332 0.00363 -3.13822 D45 -0.00454 0.00004 -0.00013 0.00296 0.00281 -0.00173 D46 -0.14544 0.00109 0.01779 0.03836 0.05574 -0.08971 D47 -2.07363 0.00015 0.01987 0.03689 0.05665 -2.01698 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.110321 0.001800 NO RMS Displacement 0.025022 0.001200 NO Predicted change in Energy=-3.402173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.218071 -0.144500 0.011179 2 6 0 -5.581129 1.191470 0.030049 3 6 0 -6.293811 2.395852 0.003013 4 6 0 -7.790704 2.504074 -0.008197 5 1 0 -3.609201 0.296201 0.061115 6 1 0 -5.734301 -0.824934 0.739741 7 6 0 -4.168118 1.230961 0.044640 8 6 0 -5.590173 3.617875 -0.017783 9 1 0 -8.147526 2.906271 -0.984738 10 6 0 -4.201168 3.644791 -0.006499 11 6 0 -3.484981 2.440021 0.026994 12 1 0 -6.145818 4.555461 -0.043163 13 1 0 -3.669614 4.594696 -0.023596 14 1 0 -2.395693 2.454824 0.034279 15 16 0 -8.016339 -0.231515 0.349730 16 8 0 -8.571642 1.341211 0.207844 17 8 0 -8.549471 -0.999259 -0.780852 18 1 0 -8.126972 3.183343 0.811323 19 1 0 -6.058038 -0.628881 -0.979056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480158 0.000000 3 C 2.541494 1.399709 0.000000 4 C 3.080340 2.570334 1.500842 0.000000 5 H 2.646302 2.165865 3.408672 4.729109 0.000000 6 H 1.108073 2.143130 3.351012 3.983779 2.496703 7 C 2.468870 1.413638 2.424309 3.840148 1.089237 8 C 3.814519 2.426893 1.410276 2.466370 3.868332 9 H 3.744576 3.249113 2.161582 1.114771 5.338789 10 C 4.292660 2.815033 2.437025 3.766431 3.401183 11 C 3.761620 2.439821 2.809280 4.306343 2.147687 12 H 4.700831 3.411843 2.165166 2.629650 4.958488 13 H 5.381061 3.903679 3.423745 4.621073 4.299754 14 H 4.622509 3.426818 3.898690 5.395403 2.476485 15 S 1.831927 2.838543 3.160755 2.768117 4.447993 16 O 2.790217 2.999534 2.518479 1.417317 5.073401 17 O 2.606406 3.777289 4.150810 3.666887 5.176234 18 H 3.919014 3.325547 2.152669 1.116287 5.413747 19 H 1.113912 2.135278 3.188896 3.709462 2.816831 6 7 8 9 10 6 H 0.000000 7 C 2.676341 0.000000 8 C 4.509231 2.779117 0.000000 9 H 4.766484 4.438690 2.825144 0.000000 10 C 4.783911 2.414597 1.389311 4.132324 0.000000 11 C 4.028323 1.388817 2.412711 4.793779 1.401969 12 H 5.452608 3.869277 1.090163 2.759207 2.147633 13 H 5.849616 3.401157 2.154706 4.881216 1.088652 14 H 4.732948 2.153936 3.400015 5.858821 2.162736 15 S 2.389969 4.128040 4.564991 3.412288 5.450520 16 O 3.609100 4.407926 3.758093 2.012843 4.945044 17 O 3.204337 4.985135 5.536934 3.931449 6.408943 18 H 4.668648 4.480192 2.703994 1.817423 4.036545 19 H 1.759973 2.842316 4.379255 4.106494 4.760053 11 12 13 14 15 11 C 0.000000 12 H 3.400010 0.000000 13 H 2.163162 2.476592 0.000000 14 H 1.089413 4.299083 2.491039 0.000000 15 S 5.270149 5.154449 6.505820 6.237595 0.000000 16 O 5.207131 4.034728 5.888005 6.277946 1.673906 17 O 6.174976 6.097265 7.461820 7.103810 1.466928 18 H 4.766107 2.556917 4.749425 5.829416 3.447689 19 H 4.129276 5.268871 5.822648 4.893757 2.399690 16 17 18 19 16 O 0.000000 17 O 2.540829 0.000000 18 H 1.988810 4.495295 0.000000 19 H 3.407081 2.526599 4.692440 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 -0.713997 -1.310797 0.042125 2 6 0 0.612390 -0.654090 0.024880 3 6 0 0.795722 0.732040 -0.040067 4 6 0 -0.314460 1.741792 -0.060662 5 1 0 1.610117 -2.575353 0.090144 6 1 0 -0.743339 -2.125933 0.792137 7 6 0 1.747927 -1.495846 0.044218 8 6 0 2.103571 1.256985 -0.093375 9 1 0 -0.360834 2.253542 -1.049943 10 6 0 3.212416 0.420097 -0.077078 11 6 0 3.031696 -0.968339 -0.005651 12 1 0 2.245569 2.336465 -0.148270 13 1 0 4.216916 0.837641 -0.119512 14 1 0 3.897359 -1.629639 0.005750 15 16 0 -2.176614 -0.259351 0.375547 16 8 0 -1.643675 1.316060 0.185769 17 8 0 -3.086631 -0.561917 -0.734498 18 1 0 -0.147191 2.504174 0.737392 19 1 0 -0.901927 -1.815466 -0.932961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3533213 0.6743296 0.5435150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9312520396 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002791 -0.000119 -0.001893 Ang= -0.39 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) = -0.696037486597E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 -0.003923652 -0.001705360 0.000438495 2 6 0.000155501 0.001937587 -0.000250276 3 6 -0.000593558 -0.002195886 0.000626815 4 6 -0.000112600 0.002391434 -0.003522206 5 1 0.000170481 -0.000088412 0.000098680 6 1 0.000456992 -0.000219596 0.000394537 7 6 -0.000522541 -0.001584067 0.000140508 8 6 -0.001183433 0.000473633 0.000418159 9 1 0.000607616 -0.000503395 0.000104743 10 6 0.000904543 0.000664219 0.000044826 11 6 0.001120209 0.000595935 -0.000101630 12 1 0.000001059 0.000240073 -0.000062579 13 1 -0.000002753 -0.000030407 -0.000058590 14 1 -0.000089820 0.000017747 0.000082679 15 16 -0.001639274 -0.001086697 -0.004959640 16 8 0.002340229 -0.000929783 0.005777708 17 8 0.001742419 0.001657867 0.002936172 18 1 -0.001014446 -0.000135842 -0.000805778 19 1 0.001583026 0.000500950 -0.001302622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005777708 RMS 0.001586369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763881 RMS 0.000714954 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.49D-04 DEPred=-3.40D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.4000D+00 6.4826D-01 Trust test= 1.61D+00 RLast= 2.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00305 0.01819 0.01872 0.01883 0.02021 Eigenvalues --- 0.02025 0.02123 0.02154 0.02204 0.02292 Eigenvalues --- 0.04548 0.05060 0.06604 0.07861 0.08252 Eigenvalues --- 0.08482 0.12246 0.12832 0.13222 0.13942 Eigenvalues --- 0.16000 0.16000 0.16023 0.16101 0.17535 Eigenvalues --- 0.22001 0.22519 0.23401 0.24317 0.24692 Eigenvalues --- 0.26610 0.33646 0.33687 0.33703 0.33758 Eigenvalues --- 0.36747 0.37219 0.37255 0.38234 0.39720 Eigenvalues --- 0.40210 0.40391 0.41395 0.43258 0.46948 Eigenvalues --- 0.47598 0.48482 0.52452 0.58800 0.69885 Eigenvalues --- 1.16040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.67473227D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.76839 -1.76839 Iteration 1 RMS(Cart)= 0.07568785 RMS(Int)= 0.01290127 Iteration 2 RMS(Cart)= 0.01245417 RMS(Int)= 0.00205589 Iteration 3 RMS(Cart)= 0.00021562 RMS(Int)= 0.00204697 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00204697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79709 0.00121 -0.00196 0.00106 0.00059 2.79768 R2 2.09395 0.00059 -0.00376 -0.00195 -0.00571 2.08825 R3 3.46184 -0.00131 0.02620 0.00898 0.03603 3.49787 R4 2.10499 0.00117 0.00860 0.00201 0.01061 2.11560 R5 2.64507 -0.00031 -0.00230 0.00345 0.00088 2.64595 R6 2.67139 0.00033 -0.00207 0.00289 0.00051 2.67190 R7 2.83618 -0.00047 0.00433 0.00051 0.00398 2.84016 R8 2.66504 0.00071 -0.00273 0.00422 0.00102 2.66605 R9 2.10661 -0.00047 0.00496 -0.00030 0.00466 2.11127 R10 2.67834 0.00051 0.00596 0.00187 0.00654 2.68488 R11 2.10948 -0.00037 0.00615 0.00093 0.00708 2.11656 R12 2.05836 0.00016 0.00087 0.00098 0.00185 2.06021 R13 2.62448 0.00136 -0.00645 0.00266 -0.00332 2.62117 R14 2.62542 0.00124 -0.00596 0.00274 -0.00290 2.62251 R15 2.06011 0.00021 0.00056 0.00113 0.00169 2.06180 R16 2.64934 0.00066 -0.00329 0.00682 0.00434 2.65367 R17 2.05725 -0.00003 -0.00059 0.00128 0.00069 2.05794 R18 2.05869 -0.00009 -0.00067 0.00102 0.00035 2.05904 R19 3.16322 -0.00084 0.01049 0.00302 0.01271 3.17594 R20 2.77209 -0.00376 0.00502 0.00074 0.00575 2.77784 A1 1.93692 -0.00006 0.01083 0.00394 0.01640 1.95332 A2 2.05209 -0.00032 -0.01101 -0.00834 -0.02114 2.03096 A3 1.91984 -0.00130 0.00741 -0.00065 0.00535 1.92519 A4 1.85239 -0.00003 0.00419 -0.00021 0.00489 1.85728 A5 1.82839 0.00008 0.01127 0.00588 0.01684 1.84523 A6 1.85945 0.00176 -0.02103 0.00090 -0.02003 1.83942 A7 2.16191 0.00020 -0.00401 -0.00271 -0.00989 2.15202 A8 2.04370 -0.00060 0.00493 0.00158 0.00956 2.05326 A9 2.07727 0.00040 -0.00099 0.00093 -0.00005 2.07723 A10 2.17732 0.00036 0.00293 -0.00018 -0.00261 2.17471 A11 2.08499 0.00012 -0.00152 -0.00011 -0.00066 2.08434 A12 2.02087 -0.00048 -0.00136 0.00029 0.00322 2.02409 A13 1.93029 0.00042 -0.00245 0.00282 0.00165 1.93194 A14 2.08202 -0.00166 0.01046 -0.00473 -0.00379 2.07823 A15 1.91648 0.00097 -0.00736 0.00230 -0.00210 1.91438 A16 1.82676 0.00092 0.01027 0.01140 0.02597 1.85273 A17 1.90408 -0.00030 -0.00593 -0.00211 -0.00856 1.89552 A18 1.79402 -0.00036 -0.00573 -0.01026 -0.01451 1.77951 A19 2.08183 0.00019 -0.00678 -0.00124 -0.00760 2.07423 A20 2.11280 -0.00017 0.00165 -0.00028 0.00053 2.11333 A21 2.08851 -0.00002 0.00510 0.00151 0.00702 2.09553 A22 2.11238 -0.00012 0.00128 -0.00034 -0.00020 2.11218 A23 2.08435 0.00019 -0.00406 -0.00033 -0.00383 2.08053 A24 2.08645 -0.00007 0.00278 0.00068 0.00402 2.09048 A25 2.08780 -0.00011 0.00047 -0.00001 0.00060 2.08840 A26 2.10011 0.00007 0.00345 0.00059 0.00396 2.10406 A27 2.09528 0.00004 -0.00391 -0.00058 -0.00457 2.09071 A28 2.09110 -0.00013 -0.00091 -0.00026 -0.00088 2.09022 A29 2.09852 0.00008 0.00453 0.00081 0.00519 2.10371 A30 2.09355 0.00005 -0.00362 -0.00055 -0.00432 2.08923 A31 1.83937 -0.00044 0.01489 0.00474 0.01321 1.85258 A32 1.81232 0.00010 0.00900 0.00829 0.01767 1.82999 A33 1.88162 0.00040 -0.04503 -0.01375 -0.05596 1.82565 A34 2.21556 0.00169 -0.02454 -0.00544 -0.03968 2.17587 D1 -2.38517 -0.00030 -0.06755 -0.05477 -0.12286 -2.50803 D2 0.78318 -0.00024 -0.06439 -0.04570 -0.10954 0.67364 D3 -0.24869 -0.00065 -0.06106 -0.05821 -0.11884 -0.36753 D4 2.91966 -0.00058 -0.05790 -0.04914 -0.10552 2.81414 D5 1.88286 0.00041 -0.09186 -0.06386 -0.15688 1.72598 D6 -1.23198 0.00047 -0.08870 -0.05479 -0.14356 -1.37554 D7 0.25477 -0.00006 0.00353 0.00346 0.00441 0.25917 D8 2.23108 0.00025 -0.03688 -0.00657 -0.04536 2.18571 D9 2.43392 -0.00040 0.01366 0.00257 0.01516 2.44908 D10 -1.87296 -0.00009 -0.02674 -0.00745 -0.03461 -1.90757 D11 -1.90748 0.00043 0.01925 0.00949 0.02762 -1.87986 D12 0.06883 0.00074 -0.02116 -0.00054 -0.02215 0.04668 D13 0.03264 0.00018 0.03388 0.02253 0.05804 0.09068 D14 -3.10724 0.00016 0.02290 0.02176 0.04625 -3.06099 D15 -3.13619 0.00010 0.03074 0.01331 0.04469 -3.09151 D16 0.00711 0.00008 0.01977 0.01254 0.03290 0.04001 D17 -0.02059 -0.00012 -0.01396 -0.01581 -0.03081 -0.05140 D18 3.11150 -0.00011 -0.01779 -0.01709 -0.03628 3.07522 D19 -3.13678 -0.00006 -0.01090 -0.00714 -0.01792 3.12849 D20 -0.00468 -0.00005 -0.01474 -0.00843 -0.02339 -0.02807 D21 -1.95714 0.00041 0.05003 0.06807 0.12031 -1.83683 D22 0.16161 0.00075 0.07019 0.08269 0.15504 0.31665 D23 2.22376 -0.00011 0.06381 0.06740 0.13125 2.35501 D24 1.18279 0.00044 0.06064 0.06882 0.13172 1.31452 D25 -2.98164 0.00078 0.08080 0.08344 0.16646 -2.81518 D26 -0.91949 -0.00008 0.07442 0.06816 0.14267 -0.77683 D27 -0.00450 -0.00005 -0.01110 -0.00767 -0.01934 -0.02383 D28 3.13703 -0.00005 -0.01009 -0.00729 -0.01757 3.11946 D29 3.13866 -0.00007 -0.02113 -0.00838 -0.03012 3.10854 D30 -0.00299 -0.00007 -0.02013 -0.00800 -0.02836 -0.03135 D31 -0.10400 -0.00152 -0.13979 -0.14748 -0.28496 -0.38896 D32 2.06574 -0.00134 -0.12714 -0.13723 -0.26279 1.80295 D33 -2.22838 -0.00147 -0.13209 -0.13936 -0.26858 -2.49696 D34 -0.00055 -0.00002 0.00052 -0.00087 -0.00056 -0.00111 D35 -3.13704 -0.00003 0.00199 -0.00087 0.00125 -3.13579 D36 3.13151 0.00000 -0.00338 -0.00218 -0.00618 3.12533 D37 -0.00498 -0.00001 -0.00190 -0.00217 -0.00437 -0.00935 D38 -0.00077 -0.00001 -0.00321 -0.00167 -0.00474 -0.00551 D39 3.14074 -0.00001 -0.00116 -0.00077 -0.00169 3.13905 D40 3.14089 -0.00001 -0.00421 -0.00205 -0.00651 3.13437 D41 -0.00079 -0.00001 -0.00216 -0.00114 -0.00346 -0.00425 D42 0.00329 0.00004 0.00848 0.00593 0.01467 0.01795 D43 3.13978 0.00006 0.00703 0.00593 0.01290 -3.13050 D44 -3.13822 0.00004 0.00643 0.00503 0.01164 -3.12658 D45 -0.00173 0.00005 0.00497 0.00502 0.00988 0.00815 D46 -0.08971 0.00105 0.09856 0.09996 0.19598 0.10627 D47 -2.01698 0.00097 0.10017 0.09418 0.19366 -1.82332 Item Value Threshold Converged? Maximum Force 0.003764 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.377946 0.001800 NO RMS Displacement 0.083834 0.001200 NO Predicted change in Energy=-8.460437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.196285 -0.153966 -0.043120 2 6 0 -5.562092 1.181984 0.026347 3 6 0 -6.286324 2.379695 -0.011923 4 6 0 -7.786542 2.470206 -0.014864 5 1 0 -3.589917 0.301614 0.128802 6 1 0 -5.676215 -0.891128 0.595049 7 6 0 -4.150491 1.235716 0.086611 8 6 0 -5.593189 3.608207 -0.038747 9 1 0 -8.164001 2.735943 -1.032277 10 6 0 -4.206541 3.647987 0.000543 11 6 0 -3.478860 2.449269 0.074782 12 1 0 -6.160701 4.538664 -0.089604 13 1 0 -3.679149 4.600489 -0.022938 14 1 0 -2.390485 2.480035 0.116156 15 16 0 -7.987962 -0.238137 0.414027 16 8 0 -8.546807 1.346850 0.407845 17 8 0 -8.642730 -0.866461 -0.742393 18 1 0 -8.118300 3.259834 0.706870 19 1 0 -6.136177 -0.558839 -1.085142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480469 0.000000 3 C 2.535453 1.400175 0.000000 4 C 3.068549 2.570874 1.502949 0.000000 5 H 2.651465 2.162180 3.407174 4.726002 0.000000 6 H 1.105052 2.152728 3.382149 4.015475 2.447991 7 C 2.476553 1.413907 2.424908 3.841240 1.090216 8 C 3.810209 2.427296 1.410815 2.471116 3.869720 9 H 3.633444 3.210204 2.166497 1.117238 5.310020 10 C 4.291367 2.814135 2.436024 3.768794 3.405127 11 C 3.764987 2.438895 2.809663 4.308665 2.151203 12 H 4.692995 3.411610 2.164015 2.632008 4.960769 13 H 5.379705 3.903086 3.424822 4.626970 4.302478 14 H 4.631138 3.428132 3.899235 5.397656 2.486828 15 S 1.850993 2.837584 3.151198 2.749479 4.440212 16 O 2.825026 3.013511 2.520468 1.420780 5.073573 17 O 2.642295 3.778547 4.077225 3.520753 5.258735 18 H 3.988817 3.363744 2.155793 1.120034 5.439806 19 H 1.119529 2.143699 3.131985 3.611691 2.949149 6 7 8 9 10 6 H 0.000000 7 C 2.666422 0.000000 8 C 4.544514 2.779534 0.000000 9 H 4.689660 4.428414 2.890852 0.000000 10 C 4.808008 2.414457 1.387774 4.190469 0.000000 11 C 4.032034 1.387062 2.413796 4.822687 1.404263 12 H 5.494190 3.870590 1.091057 2.855109 2.149459 13 H 5.876057 3.399392 2.156020 4.960766 1.089016 14 H 4.731818 2.155650 3.399129 5.892188 2.162299 15 S 2.409012 4.123787 4.553494 3.311787 5.438021 16 O 3.644707 4.409437 3.746604 2.037172 4.929405 17 O 3.254161 5.028578 5.460538 3.645617 6.372751 18 H 4.817341 4.497253 2.655842 1.816916 3.993923 19 H 1.773421 2.921708 4.330595 3.869167 4.753903 11 12 13 14 15 11 C 0.000000 12 H 3.403654 0.000000 13 H 2.162733 2.483217 0.000000 14 H 1.089596 4.300560 2.485222 0.000000 15 S 5.260155 5.139100 6.493775 6.229682 0.000000 16 O 5.197148 4.016047 5.870761 6.266538 1.680634 17 O 6.190911 5.983475 7.419049 7.143298 1.469972 18 H 4.751942 2.470217 4.694256 5.810757 3.512627 19 H 4.177975 5.193865 5.812395 4.970722 2.404052 16 17 18 19 16 O 0.000000 17 O 2.496195 0.000000 18 H 1.983064 4.404736 0.000000 19 H 3.416402 2.548512 4.660728 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 -0.691570 -1.346412 -0.050139 2 6 0 0.623815 -0.668644 -0.003441 3 6 0 0.775358 0.721436 -0.075562 4 6 0 -0.361733 1.704012 -0.096122 5 1 0 1.656850 -2.562742 0.138876 6 1 0 -0.722674 -2.232473 0.609457 7 6 0 1.778360 -1.481489 0.070331 8 6 0 2.071859 1.275795 -0.122152 9 1 0 -0.505462 2.120032 -1.123006 10 6 0 3.198000 0.466517 -0.069301 11 6 0 3.048768 -0.925600 0.038837 12 1 0 2.185599 2.358158 -0.199352 13 1 0 4.195243 0.902345 -0.108210 14 1 0 3.932449 -1.560912 0.090863 15 16 0 -2.163974 -0.314699 0.390056 16 8 0 -1.645723 1.283347 0.343225 17 8 0 -3.071577 -0.443774 -0.759037 18 1 0 -0.142260 2.549772 0.604591 19 1 0 -0.894906 -1.729271 -1.082330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3615560 0.6751140 0.5474811 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 339.0751242190 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008823 -0.000603 -0.004559 Ang= -1.14 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) = -0.710795065556E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-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 -0.011876141 -0.001232641 -0.002152687 2 6 -0.000901745 0.001212152 -0.000219235 3 6 -0.001750582 -0.002549257 0.002122880 4 6 -0.002340418 0.004531425 -0.005258684 5 1 0.000537200 0.000643935 0.000098328 6 1 0.000245130 -0.000069290 0.000056638 7 6 -0.001270683 -0.003839595 -0.000434274 8 6 -0.002526474 0.000538351 0.000621981 9 1 0.001187419 -0.001765341 0.001637474 10 6 0.002598763 -0.000201663 0.000067340 11 6 0.000897226 0.002570000 -0.000117827 12 1 0.000529114 0.000093954 0.000082147 13 1 -0.000375333 -0.000053225 -0.000031919 14 1 -0.000251742 -0.000355365 0.000072070 15 16 -0.001900550 0.000858188 -0.008571902 16 8 0.009846618 0.000594746 0.007462867 17 8 0.005504712 -0.001104722 0.004457704 18 1 -0.000920938 -0.001611121 -0.001764782 19 1 0.002768424 0.001739469 0.001871879 ------------------------------------------------------------------- Cartesian Forces: Max 0.011876141 RMS 0.003153080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008194654 RMS 0.001692556 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= -1.48D-03 DEPred=-8.46D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 2.4000D+00 2.2178D+00 Trust test= 1.74D+00 RLast= 7.39D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01827 0.01877 0.01924 0.02023 Eigenvalues --- 0.02026 0.02126 0.02156 0.02206 0.02293 Eigenvalues --- 0.04574 0.05121 0.06675 0.07855 0.08286 Eigenvalues --- 0.08720 0.12197 0.12769 0.13218 0.13727 Eigenvalues --- 0.16000 0.16001 0.16022 0.16099 0.19448 Eigenvalues --- 0.22002 0.22486 0.23349 0.24098 0.24612 Eigenvalues --- 0.28225 0.33646 0.33687 0.33705 0.33778 Eigenvalues --- 0.36650 0.37224 0.37321 0.39153 0.39714 Eigenvalues --- 0.40309 0.40465 0.41264 0.43262 0.46923 Eigenvalues --- 0.47682 0.48479 0.54366 0.59916 0.79213 Eigenvalues --- 1.19501 RFO step: Lambda=-2.30855721D-03 EMin= 8.64675504D-04 Quartic linear search produced a step of 1.33552. Iteration 1 RMS(Cart)= 0.10658339 RMS(Int)= 0.05875074 Iteration 2 RMS(Cart)= 0.04811260 RMS(Int)= 0.01182445 Iteration 3 RMS(Cart)= 0.00967319 RMS(Int)= 0.00843709 Iteration 4 RMS(Cart)= 0.00016083 RMS(Int)= 0.00843587 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00843587 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00843587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79768 -0.00037 0.00079 0.00182 0.00925 2.80694 R2 2.08825 0.00019 -0.00762 0.00031 -0.00731 2.08093 R3 3.49787 -0.00819 0.04812 -0.00047 0.05288 3.55075 R4 2.11560 -0.00222 0.01418 -0.00143 0.01275 2.12835 R5 2.64595 -0.00112 0.00118 -0.00121 -0.00099 2.64495 R6 2.67190 0.00017 0.00068 -0.00128 -0.00190 2.67000 R7 2.84016 -0.00290 0.00532 -0.00002 0.00087 2.84104 R8 2.66605 0.00054 0.00136 -0.00137 -0.00209 2.66396 R9 2.11127 -0.00231 0.00623 -0.00289 0.00333 2.11461 R10 2.68488 -0.00173 0.00874 0.00259 0.00421 2.68910 R11 2.11656 -0.00200 0.00946 -0.00122 0.00824 2.12480 R12 2.06021 -0.00027 0.00247 -0.00082 0.00165 2.06186 R13 2.62117 0.00213 -0.00443 -0.00061 -0.00297 2.61820 R14 2.62251 0.00191 -0.00388 -0.00065 -0.00323 2.61928 R15 2.06180 -0.00020 0.00226 -0.00089 0.00137 2.06317 R16 2.65367 -0.00043 0.00579 -0.00434 0.00487 2.65854 R17 2.05794 -0.00023 0.00092 -0.00103 -0.00011 2.05783 R18 2.05904 -0.00026 0.00046 -0.00107 -0.00061 2.05843 R19 3.17594 -0.00116 0.01698 -0.00094 0.01231 3.18824 R20 2.77784 -0.00549 0.00768 -0.00275 0.00493 2.78278 A1 1.95332 -0.00110 0.02190 -0.00079 0.02669 1.98001 A2 2.03096 0.00083 -0.02823 -0.00518 -0.04043 1.99053 A3 1.92519 -0.00150 0.00714 -0.00366 -0.00032 1.92487 A4 1.85728 -0.00053 0.00654 -0.00133 0.00871 1.86600 A5 1.84523 -0.00010 0.02250 0.00098 0.02256 1.86779 A6 1.83942 0.00254 -0.02675 0.01117 -0.01520 1.82421 A7 2.15202 0.00114 -0.01321 -0.00196 -0.02818 2.12383 A8 2.05326 -0.00158 0.01277 0.00131 0.02685 2.08012 A9 2.07723 0.00045 -0.00007 0.00043 0.00018 2.07740 A10 2.17471 -0.00078 -0.00348 -0.00649 -0.03414 2.14057 A11 2.08434 0.00042 -0.00088 -0.00026 0.00369 2.08803 A12 2.02409 0.00036 0.00430 0.00677 0.03024 2.05433 A13 1.93194 0.00115 0.00220 0.00613 0.01503 1.94697 A14 2.07823 -0.00379 -0.00507 -0.01903 -0.06533 2.01290 A15 1.91438 0.00176 -0.00281 0.00660 0.01604 1.93042 A16 1.85273 0.00099 0.03468 0.01347 0.06310 1.91582 A17 1.89552 -0.00022 -0.01143 -0.00052 -0.01411 1.88141 A18 1.77951 0.00017 -0.01938 -0.00656 -0.01503 1.76448 A19 2.07423 0.00102 -0.01015 0.00238 -0.00609 2.06814 A20 2.11333 -0.00040 0.00070 -0.00107 -0.00374 2.10959 A21 2.09553 -0.00062 0.00937 -0.00130 0.00972 2.10525 A22 2.11218 -0.00032 -0.00026 -0.00056 -0.00575 2.10643 A23 2.08053 0.00068 -0.00511 0.00094 -0.00171 2.07882 A24 2.09048 -0.00036 0.00537 -0.00038 0.00745 2.09793 A25 2.08840 -0.00019 0.00081 0.00054 0.00197 2.09037 A26 2.10406 -0.00022 0.00529 0.00010 0.00506 2.10913 A27 2.09071 0.00041 -0.00610 -0.00064 -0.00706 2.08366 A28 2.09022 0.00004 -0.00117 0.00077 0.00102 2.09125 A29 2.10371 -0.00038 0.00693 -0.00020 0.00601 2.10973 A30 2.08923 0.00034 -0.00577 -0.00056 -0.00706 2.08217 A31 1.85258 -0.00277 0.01765 -0.00679 -0.01810 1.83448 A32 1.82999 -0.00277 0.02359 -0.00074 0.02105 1.85104 A33 1.82565 0.00448 -0.07474 0.01533 -0.04848 1.77717 A34 2.17587 0.00482 -0.05300 -0.00421 -0.09707 2.07880 D1 -2.50803 0.00002 -0.16408 -0.03801 -0.20242 -2.71045 D2 0.67364 -0.00023 -0.14629 -0.03148 -0.17684 0.49679 D3 -0.36753 -0.00098 -0.15871 -0.04461 -0.20074 -0.56827 D4 2.81414 -0.00123 -0.14092 -0.03808 -0.17516 2.63898 D5 1.72598 0.00180 -0.20951 -0.03638 -0.24810 1.47789 D6 -1.37554 0.00155 -0.19173 -0.02985 -0.22252 -1.59805 D7 0.25917 0.00019 0.00589 -0.00146 -0.00264 0.25654 D8 2.18571 0.00296 -0.06058 0.01263 -0.05519 2.13053 D9 2.44908 -0.00111 0.02025 -0.00728 0.01068 2.45976 D10 -1.90757 0.00166 -0.04622 0.00680 -0.04186 -1.94943 D11 -1.87986 -0.00035 0.03688 -0.00195 0.03300 -1.84686 D12 0.04668 0.00242 -0.02959 0.01214 -0.01955 0.02713 D13 0.09068 -0.00045 0.07751 0.00899 0.08826 0.17893 D14 -3.06099 -0.00038 0.06177 0.01082 0.07369 -2.98730 D15 -3.09151 -0.00024 0.05968 0.00240 0.06330 -3.02821 D16 0.04001 -0.00017 0.04394 0.00422 0.04873 0.08874 D17 -0.05140 0.00019 -0.04115 -0.00997 -0.05274 -0.10415 D18 3.07522 0.00034 -0.04846 -0.00869 -0.05924 3.01598 D19 3.12849 -0.00007 -0.02393 -0.00368 -0.02715 3.10133 D20 -0.02807 0.00008 -0.03124 -0.00239 -0.03365 -0.06172 D21 -1.83683 0.00104 0.16067 0.07253 0.23960 -1.59724 D22 0.31665 0.00039 0.20706 0.08150 0.28710 0.60375 D23 2.35501 -0.00054 0.17529 0.06510 0.23703 2.59204 D24 1.31452 0.00097 0.17592 0.07080 0.25403 1.56855 D25 -2.81518 0.00032 0.22231 0.07976 0.30153 -2.51366 D26 -0.77683 -0.00061 0.19054 0.06336 0.25146 -0.52537 D27 -0.02383 0.00016 -0.02582 -0.00256 -0.02868 -0.05251 D28 3.11946 0.00007 -0.02347 -0.00199 -0.02524 3.09422 D29 3.10854 0.00022 -0.04023 -0.00096 -0.04290 3.06565 D30 -0.03135 0.00013 -0.03787 -0.00039 -0.03945 -0.07080 D31 -0.38896 -0.00176 -0.38058 -0.13427 -0.50217 -0.89113 D32 1.80295 -0.00215 -0.35096 -0.12823 -0.47726 1.32569 D33 -2.49696 -0.00196 -0.35870 -0.12667 -0.47662 -2.97358 D34 -0.00111 0.00003 -0.00075 -0.00119 -0.00210 -0.00321 D35 -3.13579 -0.00009 0.00167 -0.00153 0.00031 -3.13548 D36 3.12533 0.00020 -0.00825 0.00014 -0.00887 3.11646 D37 -0.00935 0.00008 -0.00584 -0.00020 -0.00646 -0.01580 D38 -0.00551 -0.00004 -0.00633 -0.00102 -0.00741 -0.01292 D39 3.13905 -0.00006 -0.00226 -0.00057 -0.00262 3.13643 D40 3.13437 0.00004 -0.00870 -0.00160 -0.01090 3.12347 D41 -0.00425 0.00003 -0.00462 -0.00114 -0.00611 -0.01036 D42 0.01795 -0.00006 0.01959 0.00290 0.02277 0.04073 D43 -3.13050 0.00005 0.01723 0.00324 0.02045 -3.11005 D44 -3.12658 -0.00005 0.01555 0.00245 0.01808 -3.10851 D45 0.00815 0.00006 0.01319 0.00279 0.01575 0.02390 D46 0.10627 0.00136 0.26174 0.09051 0.33861 0.44488 D47 -1.82332 0.00369 0.25864 0.08773 0.34066 -1.48266 Item Value Threshold Converged? Maximum Force 0.008195 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.676301 0.001800 NO RMS Displacement 0.151691 0.001200 NO Predicted change in Energy=-1.310357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.183793 -0.150799 -0.149869 2 6 0 -5.534579 1.175032 0.014464 3 6 0 -6.269265 2.365135 -0.039471 4 6 0 -7.772455 2.390958 -0.039857 5 1 0 -3.569431 0.309338 0.230151 6 1 0 -5.625244 -0.973750 0.322759 7 6 0 -4.129847 1.242116 0.150584 8 6 0 -5.592530 3.601501 -0.066045 9 1 0 -8.183548 2.378060 -1.080530 10 6 0 -4.210316 3.653461 0.023143 11 6 0 -3.473733 2.462383 0.157207 12 1 0 -6.172286 4.522518 -0.153217 13 1 0 -3.684669 4.606822 -0.001939 14 1 0 -2.390216 2.513990 0.256454 15 16 0 -7.940176 -0.230763 0.512914 16 8 0 -8.398985 1.377160 0.737721 17 8 0 -8.786731 -0.629994 -0.623948 18 1 0 -8.152391 3.319255 0.468254 19 1 0 -6.282571 -0.404460 -1.242753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485366 0.000000 3 C 2.519805 1.399649 0.000000 4 C 2.999413 2.547453 1.503412 0.000000 5 H 2.681610 2.158183 3.404130 4.698027 0.000000 6 H 1.101182 2.172679 3.419668 4.007901 2.425131 7 C 2.499835 1.412905 2.423717 3.824225 1.091087 8 C 3.799523 2.428495 1.409708 2.493626 3.875435 9 H 3.355634 3.108589 2.179094 1.119001 5.223751 10 C 4.289165 2.810045 2.429604 3.779777 3.411267 11 C 3.777227 2.434078 2.804129 4.303830 2.156405 12 H 4.673333 3.411811 2.162556 2.667760 4.967163 13 H 5.376101 3.898669 3.421507 4.649891 4.305289 14 H 4.653754 3.426132 3.893167 5.391793 2.500345 15 S 1.878977 2.830479 3.136201 2.684605 4.413058 16 O 2.833646 2.961213 2.473020 1.423009 4.972169 17 O 2.688804 3.773882 3.956014 3.239764 5.369549 18 H 4.037168 3.414170 2.171242 1.124395 5.488152 19 H 1.126276 2.152877 3.019721 3.388373 3.168609 6 7 8 9 10 6 H 0.000000 7 C 2.678791 0.000000 8 C 4.591858 2.784433 0.000000 9 H 4.443959 4.386172 3.039632 0.000000 10 C 4.847976 2.416051 1.386063 4.316401 0.000000 11 C 4.057515 1.385490 2.415933 4.870469 1.406838 12 H 5.543896 3.876196 1.091782 3.082822 2.153065 13 H 5.917267 3.397454 2.157479 5.135237 1.088959 14 H 4.757535 2.157589 3.397278 5.947159 2.159998 15 S 2.438667 4.101129 4.531322 3.066635 5.407303 16 O 3.659592 4.311439 3.670139 2.086684 4.820489 17 O 3.318045 5.078510 5.331015 3.101723 6.301610 18 H 4.983727 4.538313 2.630214 1.812609 3.981177 19 H 1.790809 3.047428 4.231846 3.373788 4.729001 11 12 13 14 15 11 C 0.000000 12 H 3.409209 0.000000 13 H 2.160657 2.493638 0.000000 14 H 1.089276 4.301868 2.474332 0.000000 15 S 5.227684 5.114963 6.463485 6.196894 0.000000 16 O 5.076694 3.955406 5.762169 6.134273 1.687146 17 O 6.196850 5.797008 7.337723 7.181584 1.472582 18 H 4.766636 2.398934 4.673270 5.822024 3.556635 19 H 4.250676 5.047213 5.779417 5.090716 2.420783 16 17 18 19 16 O 0.000000 17 O 2.456249 0.000000 18 H 1.976146 4.146307 0.000000 19 H 3.402302 2.589325 4.504422 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 -0.672559 -1.373416 -0.224562 2 6 0 0.633637 -0.685857 -0.058947 3 6 0 0.746560 0.706980 -0.138136 4 6 0 -0.449613 1.617182 -0.168935 5 1 0 1.702626 -2.542192 0.203797 6 1 0 -0.714702 -2.358173 0.266439 7 6 0 1.803965 -1.460346 0.104755 8 6 0 2.024071 1.302523 -0.162038 9 1 0 -0.777158 1.830240 -1.217498 10 6 0 3.167814 0.528276 -0.045575 11 6 0 3.054965 -0.864946 0.113770 12 1 0 2.102947 2.386189 -0.268968 13 1 0 4.156029 0.985153 -0.068520 14 1 0 3.957660 -1.462555 0.234295 15 16 0 -2.142669 -0.386062 0.403500 16 8 0 -1.563150 1.185588 0.604833 17 8 0 -3.048786 -0.228547 -0.746560 18 1 0 -0.211910 2.599802 0.323224 19 1 0 -0.890337 -1.540183 -1.316926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3954580 0.6811544 0.5601749 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 340.1436889521 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.015623 -0.001943 -0.004871 Ang= -1.89 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) = -0.735789904048E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019408807 0.002300770 -0.002305390 2 6 -0.001705408 -0.004073647 -0.001441006 3 6 -0.002680628 0.000073293 0.002495378 4 6 -0.004837213 0.010632630 -0.005255848 5 1 0.000879860 0.001483329 0.000096071 6 1 0.000023618 0.000844716 -0.000396557 7 6 -0.002196709 -0.007089857 -0.001146120 8 6 -0.004709022 0.000440459 0.001153460 9 1 0.001420451 -0.003030707 0.004615038 10 6 0.005160165 -0.000988475 0.000449478 11 6 0.000656065 0.004900590 -0.000142995 12 1 0.001016410 -0.000185410 0.000333428 13 1 -0.000752943 0.000198610 -0.000036170 14 1 -0.000104713 -0.000906306 0.000031962 15 16 -0.000138711 0.002182352 -0.008753362 16 8 0.013492653 0.000409002 0.004106822 17 8 0.008791545 -0.005520169 0.002658329 18 1 0.000507218 -0.003447189 -0.002643623 19 1 0.004586169 0.001776008 0.006181106 ------------------------------------------------------------------- Cartesian Forces: Max 0.019408807 RMS 0.004653951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015160138 RMS 0.002935737 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= -2.50D-03 DEPred=-1.31D-03 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.30D+00 DXNew= 3.7299D+00 3.8884D+00 Trust test= 1.91D+00 RLast= 1.30D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01859 0.01879 0.01975 0.02024 Eigenvalues --- 0.02041 0.02129 0.02159 0.02209 0.02295 Eigenvalues --- 0.04623 0.05437 0.06856 0.07768 0.08400 Eigenvalues --- 0.08626 0.12014 0.12400 0.12886 0.13573 Eigenvalues --- 0.15999 0.16001 0.16025 0.16076 0.19320 Eigenvalues --- 0.21992 0.22301 0.22773 0.23244 0.24466 Eigenvalues --- 0.26797 0.33646 0.33687 0.33712 0.33776 Eigenvalues --- 0.36600 0.37224 0.37310 0.39121 0.39704 Eigenvalues --- 0.40067 0.40984 0.41143 0.43394 0.46906 Eigenvalues --- 0.47738 0.48480 0.54780 0.59936 0.74602 Eigenvalues --- 1.22236 RFO step: Lambda=-1.99156870D-03 EMin= 1.16026106D-03 Quartic linear search produced a step of 0.12815. Iteration 1 RMS(Cart)= 0.04962351 RMS(Int)= 0.00299216 Iteration 2 RMS(Cart)= 0.00292680 RMS(Int)= 0.00161506 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00161502 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80694 -0.00469 0.00119 -0.00079 0.00141 2.80835 R2 2.08093 -0.00079 -0.00094 -0.00023 -0.00117 2.07976 R3 3.55075 -0.01516 0.00678 -0.00046 0.00765 3.55840 R4 2.12835 -0.00680 0.00163 -0.00366 -0.00203 2.12632 R5 2.64495 0.00064 -0.00013 0.00369 0.00323 2.64818 R6 2.67000 -0.00015 -0.00024 -0.00232 -0.00277 2.66723 R7 2.84104 -0.00394 0.00011 0.00106 0.00023 2.84126 R8 2.66396 0.00015 -0.00027 -0.00238 -0.00301 2.66096 R9 2.11461 -0.00478 0.00043 -0.00526 -0.00484 2.10977 R10 2.68910 -0.00068 0.00054 0.00604 0.00498 2.69408 R11 2.12480 -0.00421 0.00106 -0.00355 -0.00249 2.12231 R12 2.06186 -0.00081 0.00021 -0.00104 -0.00083 2.06103 R13 2.61820 0.00348 -0.00038 0.00237 0.00235 2.62055 R14 2.61928 0.00360 -0.00041 0.00285 0.00265 2.62193 R15 2.06317 -0.00072 0.00018 -0.00109 -0.00091 2.06226 R16 2.65854 -0.00112 0.00062 -0.00193 -0.00073 2.65781 R17 2.05783 -0.00019 -0.00001 -0.00049 -0.00050 2.05733 R18 2.05843 -0.00014 -0.00008 -0.00047 -0.00054 2.05789 R19 3.18824 0.00184 0.00158 -0.00107 0.00012 3.18837 R20 2.78278 -0.00561 0.00063 -0.00339 -0.00276 2.78002 A1 1.98001 -0.00279 0.00342 -0.00393 0.00037 1.98038 A2 1.99053 0.00245 -0.00518 -0.00399 -0.01083 1.97971 A3 1.92487 -0.00091 -0.00004 -0.00544 -0.00563 1.91924 A4 1.86600 -0.00092 0.00112 0.00145 0.00325 1.86925 A5 1.86779 -0.00030 0.00289 -0.00115 0.00153 1.86932 A6 1.82421 0.00278 -0.00195 0.01477 0.01305 1.83726 A7 2.12383 0.00308 -0.00361 -0.00223 -0.00815 2.11568 A8 2.08012 -0.00342 0.00344 0.00085 0.00659 2.08671 A9 2.07740 0.00039 0.00002 0.00147 0.00148 2.07888 A10 2.14057 -0.00233 -0.00438 -0.01394 -0.02293 2.11765 A11 2.08803 0.00055 0.00047 0.00069 0.00213 2.09016 A12 2.05433 0.00178 0.00388 0.01304 0.02048 2.07482 A13 1.94697 0.00222 0.00193 0.00986 0.01322 1.96019 A14 2.01290 -0.00525 -0.00837 -0.03111 -0.04684 1.96606 A15 1.93042 0.00180 0.00206 0.00941 0.01341 1.94383 A16 1.91582 -0.00080 0.00809 0.00680 0.01687 1.93269 A17 1.88141 -0.00001 -0.00181 -0.00117 -0.00362 1.87780 A18 1.76448 0.00228 -0.00193 0.00744 0.00841 1.77289 A19 2.06814 0.00185 -0.00078 0.00390 0.00339 2.07154 A20 2.10959 -0.00056 -0.00048 -0.00238 -0.00342 2.10617 A21 2.10525 -0.00127 0.00125 -0.00143 0.00009 2.10534 A22 2.10643 -0.00047 -0.00074 -0.00172 -0.00331 2.10312 A23 2.07882 0.00103 -0.00022 0.00138 0.00159 2.08041 A24 2.09793 -0.00055 0.00096 0.00034 0.00172 2.09965 A25 2.09037 -0.00023 0.00025 0.00076 0.00110 2.09148 A26 2.10913 -0.00066 0.00065 -0.00104 -0.00044 2.10869 A27 2.08366 0.00089 -0.00090 0.00028 -0.00067 2.08299 A28 2.09125 0.00039 0.00013 0.00157 0.00195 2.09320 A29 2.10973 -0.00112 0.00077 -0.00190 -0.00126 2.10847 A30 2.08217 0.00074 -0.00090 0.00036 -0.00068 2.08149 A31 1.83448 -0.00406 -0.00232 -0.01532 -0.02259 1.81189 A32 1.85104 -0.00648 0.00270 -0.00692 -0.00483 1.84621 A33 1.77717 0.00860 -0.00621 0.02604 0.02141 1.79858 A34 2.07880 0.00605 -0.01244 -0.01332 -0.03446 2.04434 D1 -2.71045 0.00042 -0.02594 -0.02669 -0.05235 -2.76280 D2 0.49679 -0.00051 -0.02266 -0.02830 -0.05095 0.44584 D3 -0.56827 -0.00113 -0.02573 -0.03110 -0.05628 -0.62455 D4 2.63898 -0.00206 -0.02245 -0.03272 -0.05488 2.58409 D5 1.47789 0.00335 -0.03179 -0.01867 -0.05055 1.42734 D6 -1.59805 0.00241 -0.02852 -0.02028 -0.04915 -1.64720 D7 0.25654 0.00056 -0.00034 -0.00609 -0.00710 0.24944 D8 2.13053 0.00608 -0.00707 0.01419 0.00610 2.13663 D9 2.45976 -0.00207 0.00137 -0.01290 -0.01170 2.44807 D10 -1.94943 0.00345 -0.00537 0.00739 0.00150 -1.94793 D11 -1.84686 -0.00156 0.00423 -0.00705 -0.00273 -1.84959 D12 0.02713 0.00397 -0.00250 0.01323 0.01046 0.03759 D13 0.17893 -0.00155 0.01131 0.00282 0.01361 0.19254 D14 -2.98730 -0.00159 0.00944 -0.00713 0.00168 -2.98562 D15 -3.02821 -0.00075 0.00811 0.00441 0.01240 -3.01581 D16 0.08874 -0.00079 0.00624 -0.00554 0.00047 0.08922 D17 -0.10415 0.00096 -0.00676 -0.00002 -0.00663 -0.11078 D18 3.01598 0.00141 -0.00759 0.00450 -0.00287 3.01311 D19 3.10133 -0.00006 -0.00348 -0.00145 -0.00489 3.09644 D20 -0.06172 0.00039 -0.00431 0.00307 -0.00113 -0.06285 D21 -1.59724 0.00194 0.03070 0.06903 0.10036 -1.49687 D22 0.60375 -0.00160 0.03679 0.06111 0.09614 0.69988 D23 2.59204 -0.00073 0.03038 0.05766 0.08671 2.67874 D24 1.56855 0.00200 0.03255 0.07896 0.11243 1.68098 D25 -2.51366 -0.00154 0.03864 0.07104 0.10820 -2.40545 D26 -0.52537 -0.00067 0.03223 0.06759 0.09877 -0.42659 D27 -0.05251 0.00069 -0.00368 0.00487 0.00149 -0.05102 D28 3.09422 0.00041 -0.00323 0.00541 0.00242 3.09664 D29 3.06565 0.00059 -0.00550 -0.00497 -0.01075 3.05490 D30 -0.07080 0.00032 -0.00506 -0.00442 -0.00982 -0.08062 D31 -0.89113 -0.00066 -0.06435 -0.10447 -0.16676 -1.05789 D32 1.32569 -0.00254 -0.06116 -0.11021 -0.17206 1.15363 D33 -2.97358 -0.00175 -0.06108 -0.10544 -0.16556 -3.13914 D34 -0.00321 0.00018 -0.00027 0.00044 0.00027 -0.00294 D35 -3.13548 -0.00019 0.00004 -0.00258 -0.00255 -3.13803 D36 3.11646 0.00068 -0.00114 0.00513 0.00414 3.12060 D37 -0.01580 0.00031 -0.00083 0.00210 0.00132 -0.01448 D38 -0.01292 -0.00011 -0.00095 -0.00129 -0.00238 -0.01530 D39 3.13643 -0.00020 -0.00034 -0.00163 -0.00205 3.13438 D40 3.12347 0.00017 -0.00140 -0.00184 -0.00331 3.12016 D41 -0.01036 0.00009 -0.00078 -0.00218 -0.00299 -0.01335 D42 0.04073 -0.00034 0.00292 -0.00130 0.00155 0.04227 D43 -3.11005 0.00002 0.00262 0.00166 0.00432 -3.10572 D44 -3.10851 -0.00026 0.00232 -0.00097 0.00123 -3.10728 D45 0.02390 0.00009 0.00202 0.00199 0.00401 0.02791 D46 0.44488 0.00159 0.04339 0.07238 0.11276 0.55764 D47 -1.48266 0.00679 0.04366 0.07532 0.11783 -1.36483 Item Value Threshold Converged? Maximum Force 0.015160 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.257700 0.001800 NO RMS Displacement 0.050547 0.001200 NO Predicted change in Energy=-1.340034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.192632 -0.139796 -0.183321 2 6 0 -5.532785 1.178968 0.001057 3 6 0 -6.265631 2.372087 -0.055541 4 6 0 -7.769148 2.366720 -0.058861 5 1 0 -3.572469 0.308021 0.242560 6 1 0 -5.622994 -0.978553 0.244745 7 6 0 -4.131282 1.240664 0.156413 8 6 0 -5.589962 3.607463 -0.066002 9 1 0 -8.190268 2.241691 -1.085246 10 6 0 -4.207375 3.654829 0.040153 11 6 0 -3.474938 2.462055 0.177763 12 1 0 -6.167419 4.529374 -0.152960 13 1 0 -3.679155 4.606686 0.025914 14 1 0 -2.393346 2.512014 0.294198 15 16 0 -7.926486 -0.218085 0.547019 16 8 0 -8.316617 1.398341 0.832759 17 8 0 -8.814276 -0.581986 -0.568152 18 1 0 -8.182784 3.321515 0.363716 19 1 0 -6.323202 -0.354046 -1.280192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486113 0.000000 3 C 2.516190 1.401356 0.000000 4 C 2.963701 2.532917 1.503531 0.000000 5 H 2.692056 2.158636 3.406222 4.684144 0.000000 6 H 1.100563 2.173112 3.424900 3.986102 2.420729 7 C 2.504048 1.411437 2.424971 3.814239 1.090649 8 C 3.797226 2.430094 1.408117 2.507657 3.879665 9 H 3.236588 3.061316 2.186670 1.116442 5.179403 10 C 4.288399 2.808582 2.427139 3.788833 3.412506 11 C 3.779665 2.431516 2.801873 4.301781 2.157214 12 H 4.669337 3.413459 2.161718 2.692854 4.970917 13 H 5.374982 3.896898 3.419053 4.663976 4.305442 14 H 4.657756 3.423306 3.890564 5.389342 2.500117 15 S 1.883023 2.824825 3.135364 2.659523 4.396242 16 O 2.812401 2.913688 2.437992 1.425646 4.903476 17 O 2.686381 3.767379 3.935087 3.169628 5.378281 18 H 4.029967 3.427029 2.180062 1.123076 5.509159 19 H 1.125201 2.148602 2.989127 3.314359 3.213042 6 7 8 9 10 6 H 0.000000 7 C 2.675431 0.000000 8 C 4.596651 2.789078 0.000000 9 H 4.327787 4.361095 3.108985 0.000000 10 C 4.849130 2.418160 1.387465 4.373434 0.000000 11 C 4.056650 1.386736 2.417583 4.886522 1.406453 12 H 5.549038 3.880358 1.091301 3.192894 2.154969 13 H 5.917878 3.398757 2.158258 5.213255 1.088692 14 H 4.755747 2.157715 3.398250 5.964918 2.158996 15 S 2.444536 4.084617 4.524374 2.963843 5.393344 16 O 3.640191 4.242563 3.622519 2.099035 4.754560 17 O 3.316978 5.077153 5.310352 2.937673 6.288416 18 H 5.005723 4.559341 2.643700 1.807089 4.002458 19 H 1.790456 3.067809 4.207785 3.203403 4.721347 11 12 13 14 15 11 C 0.000000 12 H 3.410665 0.000000 13 H 2.159677 2.495883 0.000000 14 H 1.088988 4.302710 2.472433 0.000000 15 S 5.209201 5.111032 6.449014 6.175192 0.000000 16 O 5.000237 3.923527 5.696537 6.051071 1.687211 17 O 6.191212 5.770983 7.324254 7.179473 1.471123 18 H 4.789266 2.405738 4.695578 5.846171 3.553598 19 H 4.262472 5.014251 5.771114 5.112414 2.434688 16 17 18 19 16 O 0.000000 17 O 2.476269 0.000000 18 H 1.984065 4.062571 0.000000 19 H 3.392510 2.600847 4.435113 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 -0.678479 -1.364163 -0.276524 2 6 0 0.629465 -0.685297 -0.084288 3 6 0 0.743155 0.709017 -0.166531 4 6 0 -0.473395 1.591614 -0.206930 5 1 0 1.693592 -2.540052 0.211055 6 1 0 -0.720739 -2.368835 0.170789 7 6 0 1.794472 -1.459248 0.105222 8 6 0 2.017802 1.307401 -0.168152 9 1 0 -0.870456 1.718916 -1.242584 10 6 0 3.159879 0.532073 -0.028202 11 6 0 3.044753 -0.860126 0.135014 12 1 0 2.097314 2.390525 -0.275187 13 1 0 4.148242 0.988512 -0.035439 14 1 0 3.945272 -1.455587 0.277793 15 16 0 -2.135838 -0.390094 0.411276 16 8 0 -1.501243 1.150472 0.677032 17 8 0 -3.049088 -0.182048 -0.723138 18 1 0 -0.250505 2.614672 0.199239 19 1 0 -0.892568 -1.481676 -1.374902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4092057 0.6846747 0.5657850 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 340.6996274185 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003305 -0.001277 0.000395 Ang= -0.41 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) = -0.753444132641E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 -0.018520035 0.002894273 -0.000950741 2 6 -0.001461472 -0.004238292 -0.001767705 3 6 -0.002101079 0.000662848 0.001716563 4 6 -0.003936702 0.011515108 -0.003700193 5 1 0.000858242 0.001380819 -0.000037466 6 1 -0.000173436 0.000643126 -0.000369060 7 6 -0.002087077 -0.006242679 -0.000986315 8 6 -0.004567205 -0.000070316 0.001095600 9 1 0.001353447 -0.002610827 0.004307780 10 6 0.004786541 -0.001246965 0.000395080 11 6 0.000374983 0.004809462 0.000013175 12 1 0.000955659 -0.000139716 0.000335417 13 1 -0.000763969 0.000327028 0.000004226 14 1 0.000069086 -0.000919795 -0.000068387 15 16 0.002824395 0.001398348 -0.006457309 16 8 0.010079996 -0.000798963 0.000954559 17 8 0.007364669 -0.004643369 0.001348757 18 1 0.001125390 -0.003730233 -0.002086364 19 1 0.003818564 0.001010143 0.006252383 ------------------------------------------------------------------- Cartesian Forces: Max 0.018520035 RMS 0.004186433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015170438 RMS 0.002688136 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= -1.77D-03 DEPred=-1.34D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D+00 1.3303D+00 Trust test= 1.32D+00 RLast= 4.43D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.01624 0.01898 0.01918 0.02022 Eigenvalues --- 0.02042 0.02128 0.02159 0.02200 0.02296 Eigenvalues --- 0.04520 0.05056 0.06554 0.07142 0.07916 Eigenvalues --- 0.08485 0.11673 0.11979 0.12241 0.13465 Eigenvalues --- 0.13571 0.16000 0.16002 0.16028 0.16069 Eigenvalues --- 0.19855 0.21994 0.22187 0.22940 0.23757 Eigenvalues --- 0.24490 0.33646 0.33687 0.33699 0.33758 Eigenvalues --- 0.36332 0.37184 0.37254 0.37499 0.39587 Eigenvalues --- 0.39970 0.40087 0.41083 0.42853 0.45387 Eigenvalues --- 0.46888 0.48481 0.52083 0.59567 0.61250 Eigenvalues --- 1.13560 RFO step: Lambda=-4.95803820D-03 EMin= 3.77447272D-03 Quartic linear search produced a step of 0.83699. Iteration 1 RMS(Cart)= 0.05425176 RMS(Int)= 0.00224423 Iteration 2 RMS(Cart)= 0.00239489 RMS(Int)= 0.00093983 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00093983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80835 -0.00415 0.00118 -0.01146 -0.00997 2.79837 R2 2.07976 -0.00072 -0.00098 0.00509 0.00411 2.08388 R3 3.55840 -0.01517 0.00640 -0.04956 -0.04232 3.51608 R4 2.12632 -0.00673 -0.00170 -0.02487 -0.02657 2.09975 R5 2.64818 0.00089 0.00270 0.01245 0.01463 2.66281 R6 2.66723 -0.00007 -0.00232 -0.00433 -0.00675 2.66048 R7 2.84126 -0.00370 0.00019 0.00139 0.00094 2.84220 R8 2.66096 -0.00041 -0.00252 -0.00704 -0.00975 2.65120 R9 2.10977 -0.00418 -0.00405 -0.01871 -0.02276 2.08701 R10 2.69408 0.00006 0.00417 0.01811 0.02161 2.71569 R11 2.12231 -0.00437 -0.00209 -0.02131 -0.02340 2.09891 R12 2.06103 -0.00074 -0.00069 -0.00444 -0.00513 2.05589 R13 2.62055 0.00324 0.00197 0.00999 0.01216 2.63271 R14 2.62193 0.00315 0.00222 0.01063 0.01294 2.63487 R15 2.06226 -0.00065 -0.00076 -0.00422 -0.00498 2.05728 R16 2.65781 -0.00127 -0.00061 -0.01220 -0.01253 2.64529 R17 2.05733 -0.00008 -0.00042 -0.00096 -0.00139 2.05594 R18 2.05789 0.00002 -0.00046 -0.00015 -0.00061 2.05728 R19 3.18837 0.00207 0.00010 -0.01346 -0.01321 3.17516 R20 2.78002 -0.00432 -0.00231 -0.01299 -0.01530 2.76472 A1 1.98038 -0.00242 0.00031 -0.03387 -0.03369 1.94669 A2 1.97971 0.00247 -0.00906 0.02575 0.01499 1.99470 A3 1.91924 -0.00035 -0.00471 -0.00746 -0.01281 1.90643 A4 1.86925 -0.00105 0.00272 -0.00719 -0.00374 1.86551 A5 1.86932 -0.00036 0.00128 -0.02183 -0.02136 1.84796 A6 1.83726 0.00187 0.01092 0.04807 0.05892 1.89618 A7 2.11568 0.00288 -0.00682 0.02277 0.01491 2.13060 A8 2.08671 -0.00281 0.00552 -0.02332 -0.01676 2.06995 A9 2.07888 -0.00002 0.00124 0.00196 0.00297 2.08185 A10 2.11765 -0.00222 -0.01919 -0.00149 -0.02297 2.09468 A11 2.09016 0.00071 0.00178 -0.00203 0.00003 2.09018 A12 2.07482 0.00151 0.01714 0.00325 0.02219 2.09700 A13 1.96019 0.00150 0.01106 0.01116 0.02165 1.98184 A14 1.96606 -0.00419 -0.03920 -0.01411 -0.05635 1.90972 A15 1.94383 0.00163 0.01122 0.00701 0.01911 1.96293 A16 1.93269 -0.00136 0.01412 -0.03758 -0.02369 1.90900 A17 1.87780 0.00027 -0.00303 0.00866 0.00497 1.88277 A18 1.77289 0.00239 0.00704 0.02689 0.03633 1.80922 A19 2.07154 0.00168 0.00284 0.01632 0.01930 2.09084 A20 2.10617 -0.00040 -0.00286 -0.00140 -0.00462 2.10155 A21 2.10534 -0.00128 0.00007 -0.01476 -0.01454 2.09079 A22 2.10312 -0.00034 -0.00277 0.00267 -0.00064 2.10247 A23 2.08041 0.00094 0.00133 0.00500 0.00660 2.08700 A24 2.09965 -0.00060 0.00144 -0.00765 -0.00594 2.09371 A25 2.09148 -0.00022 0.00092 -0.00032 0.00055 2.09203 A26 2.10869 -0.00073 -0.00036 -0.00838 -0.00871 2.09998 A27 2.08299 0.00096 -0.00056 0.00872 0.00818 2.09117 A28 2.09320 0.00034 0.00164 0.00256 0.00423 2.09744 A29 2.10847 -0.00111 -0.00105 -0.01105 -0.01213 2.09634 A30 2.08149 0.00078 -0.00057 0.00851 0.00792 2.08941 A31 1.81189 -0.00321 -0.01891 -0.01596 -0.03659 1.77530 A32 1.84621 -0.00610 -0.00404 -0.04057 -0.04355 1.80266 A33 1.79858 0.00700 0.01792 0.10090 0.11882 1.91740 A34 2.04434 0.00521 -0.02884 0.06474 0.03038 2.07472 D1 -2.76280 0.00051 -0.04381 0.06975 0.02685 -2.73595 D2 0.44584 -0.00048 -0.04264 0.04494 0.00270 0.44855 D3 -0.62455 -0.00085 -0.04711 0.05366 0.00705 -0.61750 D4 2.58409 -0.00184 -0.04594 0.02884 -0.01710 2.56699 D5 1.42734 0.00284 -0.04231 0.12563 0.08321 1.51055 D6 -1.64720 0.00185 -0.04114 0.10081 0.05906 -1.58814 D7 0.24944 0.00078 -0.00594 -0.00308 -0.00792 0.24151 D8 2.13663 0.00510 0.00511 0.08732 0.09315 2.22977 D9 2.44807 -0.00142 -0.00979 -0.03442 -0.04393 2.40414 D10 -1.94793 0.00290 0.00126 0.05597 0.05714 -1.89079 D11 -1.84959 -0.00144 -0.00229 -0.04033 -0.04255 -1.89214 D12 0.03759 0.00289 0.00876 0.05006 0.05852 0.09612 D13 0.19254 -0.00178 0.01139 -0.06232 -0.05215 0.14039 D14 -2.98562 -0.00181 0.00140 -0.07109 -0.07081 -3.05643 D15 -3.01581 -0.00090 0.01038 -0.03856 -0.02858 -3.04439 D16 0.08922 -0.00093 0.00040 -0.04734 -0.04724 0.04198 D17 -0.11078 0.00113 -0.00555 0.04404 0.03864 -0.07214 D18 3.01311 0.00155 -0.00240 0.05473 0.05264 3.06575 D19 3.09644 0.00004 -0.00409 0.01892 0.01469 3.11113 D20 -0.06285 0.00046 -0.00095 0.02960 0.02869 -0.03416 D21 -1.49687 0.00184 0.08400 0.02177 0.10581 -1.39106 D22 0.69988 -0.00216 0.08046 -0.03138 0.04724 0.74712 D23 2.67874 -0.00071 0.07257 -0.00217 0.06907 2.74781 D24 1.68098 0.00188 0.09410 0.03057 0.12500 1.80598 D25 -2.40545 -0.00212 0.09056 -0.02257 0.06643 -2.33903 D26 -0.42659 -0.00067 0.08267 0.00664 0.08826 -0.33834 D27 -0.05102 0.00078 0.00125 0.03241 0.03394 -0.01708 D28 3.09664 0.00045 0.00202 0.02947 0.03173 3.12837 D29 3.05490 0.00068 -0.00900 0.02376 0.01430 3.06921 D30 -0.08062 0.00034 -0.00822 0.02082 0.01210 -0.06852 D31 -1.05789 0.00044 -0.13958 0.06337 -0.07642 -1.13431 D32 1.15363 -0.00192 -0.14401 0.03707 -0.10686 1.04677 D33 -3.13914 -0.00094 -0.13858 0.04576 -0.09267 3.05137 D34 -0.00294 0.00021 0.00023 0.00366 0.00402 0.00108 D35 -3.13803 -0.00014 -0.00214 -0.00163 -0.00370 3.14146 D36 3.12060 0.00067 0.00347 0.01487 0.01837 3.13897 D37 -0.01448 0.00032 0.00110 0.00958 0.01065 -0.00383 D38 -0.01530 -0.00013 -0.00199 0.00128 -0.00092 -0.01621 D39 3.13438 -0.00022 -0.00172 -0.00264 -0.00446 3.12991 D40 3.12016 0.00021 -0.00277 0.00429 0.00134 3.12150 D41 -0.01335 0.00012 -0.00250 0.00038 -0.00221 -0.01556 D42 0.04227 -0.00038 0.00129 -0.01918 -0.01799 0.02428 D43 -3.10572 -0.00005 0.00362 -0.01405 -0.01038 -3.11610 D44 -3.10728 -0.00030 0.00103 -0.01540 -0.01455 -3.12182 D45 0.02791 0.00003 0.00335 -0.01027 -0.00693 0.02098 D46 0.55764 0.00069 0.09438 -0.03804 0.05470 0.61234 D47 -1.36483 0.00595 0.09862 -0.02371 0.07597 -1.28886 Item Value Threshold Converged? Maximum Force 0.015170 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.238158 0.001800 NO RMS Displacement 0.054639 0.001200 NO Predicted change in Energy=-3.475080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.226025 -0.115731 -0.180479 2 6 0 -5.558911 1.197810 -0.030665 3 6 0 -6.275347 2.410349 -0.075633 4 6 0 -7.779118 2.395314 -0.099031 5 1 0 -3.599837 0.298931 0.174128 6 1 0 -5.631897 -0.925737 0.274428 7 6 0 -4.158452 1.230282 0.109853 8 6 0 -5.583470 3.630031 -0.031231 9 1 0 -8.202826 2.182389 -1.096444 10 6 0 -4.193562 3.650738 0.077550 11 6 0 -3.483054 2.447642 0.162683 12 1 0 -6.139093 4.565031 -0.078651 13 1 0 -3.658523 4.597756 0.100853 14 1 0 -2.400018 2.467084 0.271546 15 16 0 -7.924536 -0.201957 0.574215 16 8 0 -8.261894 1.422158 0.841765 17 8 0 -8.753339 -0.708014 -0.520060 18 1 0 -8.218809 3.349406 0.261558 19 1 0 -6.304056 -0.365522 -1.260364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480835 0.000000 3 C 2.528736 1.409097 0.000000 4 C 2.953655 2.523492 1.504028 0.000000 5 H 2.682266 2.165154 3.417429 4.683570 0.000000 6 H 1.102741 2.146592 3.415559 3.972330 2.374687 7 C 2.484129 1.407865 2.430680 3.809220 1.087932 8 C 3.803404 2.432345 1.402957 2.519920 3.882422 9 H 3.166717 3.015886 2.192988 1.104399 5.133155 10 C 4.287630 2.809403 2.428139 3.803089 3.405355 11 C 3.769950 2.430771 2.802693 4.304347 2.151912 12 H 4.682676 3.417176 2.158988 2.719884 4.971049 13 H 5.374772 3.897231 3.415211 4.676539 4.299850 14 H 4.638274 3.417747 3.891263 5.392328 2.479908 15 S 1.860629 2.814500 3.156940 2.687047 4.371954 16 O 2.748608 2.849137 2.400939 1.437081 4.841709 17 O 2.617906 3.751805 4.007761 3.279789 5.296642 18 H 4.021661 3.433630 2.184621 1.110695 5.536058 19 H 1.111142 2.124007 3.018256 3.338670 3.132421 6 7 8 9 10 6 H 0.000000 7 C 2.616590 0.000000 8 C 4.566267 2.794526 0.000000 9 H 4.260213 4.326502 3.176692 0.000000 10 C 4.801218 2.420926 1.394312 4.428150 0.000000 11 C 4.001212 1.393169 2.418139 4.892035 1.399825 12 H 5.525436 3.883172 1.088665 3.312383 2.155324 13 H 5.867990 3.404393 2.158555 5.283769 1.087959 14 H 4.685754 2.155903 3.402718 5.968671 2.157654 15 S 2.422792 4.055900 4.531146 2.924663 5.386103 16 O 3.570905 4.172618 3.579215 2.082809 4.701267 17 O 3.228314 5.026606 5.394966 2.998285 6.336200 18 H 4.996911 4.582597 2.666362 1.790629 4.040702 19 H 1.766699 3.004613 4.241987 3.181831 4.730173 11 12 13 14 15 11 C 0.000000 12 H 3.405308 0.000000 13 H 2.158148 2.487272 0.000000 14 H 1.088667 4.301709 2.480471 0.000000 15 S 5.188111 5.132077 6.438959 6.142938 0.000000 16 O 4.934580 3.902704 5.641312 5.981522 1.680221 17 O 6.180632 5.902045 7.381997 7.146508 1.463026 18 H 4.821859 2.432838 4.730794 5.885314 3.577224 19 H 4.230485 5.072870 5.786699 5.060822 2.453241 16 17 18 19 16 O 0.000000 17 O 2.575601 0.000000 18 H 2.013152 4.166450 0.000000 19 H 3.383470 2.581538 4.447832 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 -0.714717 -1.315194 -0.265952 2 6 0 0.606437 -0.664386 -0.111435 3 6 0 0.766994 0.732842 -0.198207 4 6 0 -0.440961 1.625738 -0.273610 5 1 0 1.622988 -2.554662 0.173827 6 1 0 -0.738024 -2.304519 0.220597 7 6 0 1.740248 -1.477395 0.077173 8 6 0 2.053340 1.290485 -0.146857 9 1 0 -0.888035 1.679062 -1.282064 10 6 0 3.172255 0.473427 0.009835 11 6 0 3.011889 -0.911409 0.136407 12 1 0 2.174861 2.369402 -0.226613 13 1 0 4.169522 0.907354 0.038466 14 1 0 3.885293 -1.544661 0.282540 15 16 0 -2.135917 -0.336832 0.430423 16 8 0 -1.430898 1.170426 0.663363 17 8 0 -3.080950 -0.276471 -0.684797 18 1 0 -0.223334 2.663158 0.058116 19 1 0 -0.906732 -1.502105 -1.344297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4073073 0.6867859 0.5667211 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 340.9342177539 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.007093 -0.001167 0.006321 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783790617429E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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 -0.007730258 0.000318464 0.003174738 2 6 0.000602928 0.003131872 -0.000155792 3 6 -0.000136000 -0.002669705 0.000989322 4 6 0.000620308 -0.000286958 0.001122653 5 1 0.000332353 -0.000170334 -0.000325379 6 1 -0.000318750 -0.001973367 0.000001159 7 6 -0.000528830 0.000424539 0.000135536 8 6 -0.001304607 -0.000608418 0.000158406 9 1 0.000906825 -0.001130999 -0.001483939 10 6 0.000259034 0.000193398 -0.000413359 11 6 0.000616670 0.000640904 0.000324313 12 1 0.000069517 0.000667305 0.000100280 13 1 -0.000272784 0.000449988 0.000171205 14 1 0.000390029 -0.000291283 -0.000189511 15 16 0.007332511 0.002746691 -0.001800533 16 8 0.001436896 0.001447944 -0.002242604 17 8 -0.000841279 -0.000323845 -0.000958139 18 1 -0.000349700 -0.001671698 0.001391217 19 1 -0.001084861 -0.000894500 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.007730258 RMS 0.001804572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007500195 RMS 0.001172746 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= -3.03D-03 DEPred=-3.48D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 5.0454D+00 1.2324D+00 Trust test= 8.73D-01 RLast= 4.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.01624 0.01897 0.01927 0.02020 Eigenvalues --- 0.02051 0.02125 0.02155 0.02201 0.02295 Eigenvalues --- 0.04619 0.05251 0.06545 0.07355 0.07829 Eigenvalues --- 0.08472 0.11755 0.12019 0.12301 0.13429 Eigenvalues --- 0.13658 0.16000 0.16003 0.16031 0.16082 Eigenvalues --- 0.19902 0.21997 0.22140 0.22944 0.23936 Eigenvalues --- 0.24683 0.33646 0.33687 0.33698 0.33780 Eigenvalues --- 0.36016 0.37160 0.37288 0.37787 0.39658 Eigenvalues --- 0.40018 0.40574 0.41222 0.42956 0.44731 Eigenvalues --- 0.46951 0.48492 0.51503 0.59218 0.60723 Eigenvalues --- 1.12464 RFO step: Lambda=-5.14921524D-04 EMin= 3.99470381D-03 Quartic linear search produced a step of -0.00221. Iteration 1 RMS(Cart)= 0.01649146 RMS(Int)= 0.00013732 Iteration 2 RMS(Cart)= 0.00017933 RMS(Int)= 0.00004064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79837 0.00314 0.00002 0.00871 0.00874 2.80711 R2 2.08388 0.00128 -0.00001 0.00429 0.00428 2.08816 R3 3.51608 -0.00750 0.00009 -0.01468 -0.01455 3.50153 R4 2.09975 0.00028 0.00006 0.00048 0.00054 2.10029 R5 2.66281 -0.00215 -0.00003 -0.00314 -0.00321 2.65960 R6 2.66048 0.00061 0.00001 0.00026 0.00026 2.66074 R7 2.84220 -0.00229 0.00000 -0.00471 -0.00474 2.83746 R8 2.65120 -0.00029 0.00002 -0.00239 -0.00237 2.64883 R9 2.08701 0.00121 0.00005 0.00178 0.00183 2.08884 R10 2.71569 -0.00408 -0.00005 -0.00523 -0.00531 2.71038 R11 2.09891 -0.00085 0.00005 -0.00372 -0.00367 2.09524 R12 2.05589 0.00030 0.00001 0.00063 0.00064 2.05654 R13 2.63271 0.00109 -0.00003 0.00282 0.00280 2.63551 R14 2.63487 0.00018 -0.00003 0.00092 0.00090 2.63577 R15 2.05728 0.00053 0.00001 0.00130 0.00132 2.05859 R16 2.64529 0.00049 0.00003 0.00042 0.00046 2.64575 R17 2.05594 0.00026 0.00000 0.00074 0.00074 2.05669 R18 2.05728 0.00036 0.00000 0.00108 0.00108 2.05836 R19 3.17516 -0.00229 0.00003 -0.00772 -0.00767 3.16748 R20 2.76472 0.00131 0.00003 0.00267 0.00271 2.76743 A1 1.94669 0.00091 0.00007 0.00628 0.00637 1.95306 A2 1.99470 0.00017 -0.00003 0.00072 0.00066 1.99536 A3 1.90643 0.00110 0.00003 0.00612 0.00615 1.91258 A4 1.86551 -0.00072 0.00001 -0.00372 -0.00371 1.86180 A5 1.84796 -0.00037 0.00005 -0.00409 -0.00409 1.84387 A6 1.89618 -0.00122 -0.00013 -0.00615 -0.00629 1.88990 A7 2.13060 -0.00152 -0.00003 -0.00592 -0.00603 2.12456 A8 2.06995 0.00206 0.00004 0.00856 0.00868 2.07863 A9 2.08185 -0.00053 -0.00001 -0.00257 -0.00258 2.07927 A10 2.09468 -0.00001 0.00005 -0.00383 -0.00393 2.09075 A11 2.09018 0.00111 0.00000 0.00407 0.00408 2.09426 A12 2.09700 -0.00109 -0.00005 0.00028 0.00032 2.09732 A13 1.98184 -0.00115 -0.00005 -0.00440 -0.00443 1.97741 A14 1.90972 0.00050 0.00012 -0.01085 -0.01093 1.89878 A15 1.96293 0.00078 -0.00004 0.00965 0.00959 1.97252 A16 1.90900 0.00051 0.00005 0.00687 0.00694 1.91595 A17 1.88277 0.00106 -0.00001 0.01129 0.01126 1.89403 A18 1.80922 -0.00174 -0.00008 -0.01300 -0.01298 1.79624 A19 2.09084 0.00006 -0.00004 0.00104 0.00101 2.09184 A20 2.10155 0.00023 0.00001 0.00102 0.00100 2.10255 A21 2.09079 -0.00029 0.00003 -0.00208 -0.00204 2.08875 A22 2.10247 -0.00002 0.00000 -0.00063 -0.00066 2.10182 A23 2.08700 0.00043 -0.00001 0.00272 0.00272 2.08972 A24 2.09371 -0.00041 0.00001 -0.00208 -0.00206 2.09165 A25 2.09203 -0.00038 0.00000 -0.00098 -0.00098 2.09105 A26 2.09998 -0.00027 0.00002 -0.00246 -0.00244 2.09754 A27 2.09117 0.00065 -0.00002 0.00343 0.00341 2.09459 A28 2.09744 -0.00041 -0.00001 -0.00053 -0.00054 2.09690 A29 2.09634 -0.00010 0.00003 -0.00182 -0.00180 2.09454 A30 2.08941 0.00051 -0.00002 0.00235 0.00233 2.09174 A31 1.77530 0.00095 0.00008 -0.00132 -0.00129 1.77401 A32 1.80266 -0.00024 0.00010 0.00249 0.00255 1.80521 A33 1.91740 -0.00066 -0.00026 0.00450 0.00426 1.92166 A34 2.07472 -0.00041 -0.00007 -0.00778 -0.00798 2.06674 D1 -2.73595 0.00038 -0.00006 0.00355 0.00350 -2.73244 D2 0.44855 0.00025 -0.00001 0.00182 0.00182 0.45036 D3 -0.61750 0.00026 -0.00002 0.00398 0.00400 -0.61350 D4 2.56699 0.00013 0.00004 0.00225 0.00232 2.56931 D5 1.51055 -0.00039 -0.00018 0.00109 0.00091 1.51146 D6 -1.58814 -0.00051 -0.00013 -0.00064 -0.00078 -1.58892 D7 0.24151 0.00047 0.00002 0.00240 0.00240 0.24391 D8 2.22977 0.00001 -0.00021 0.00762 0.00739 2.23717 D9 2.40414 0.00122 0.00010 0.00816 0.00825 2.41239 D10 -1.89079 0.00076 -0.00013 0.01339 0.01324 -1.87754 D11 -1.89214 -0.00015 0.00009 -0.00141 -0.00130 -1.89344 D12 0.09612 -0.00061 -0.00013 0.00381 0.00370 0.09981 D13 0.14039 -0.00071 0.00012 -0.02430 -0.02417 0.11622 D14 -3.05643 -0.00048 0.00016 -0.01345 -0.01330 -3.06973 D15 -3.04439 -0.00053 0.00006 -0.02229 -0.02221 -3.06660 D16 0.04198 -0.00029 0.00010 -0.01144 -0.01134 0.03064 D17 -0.07214 0.00035 -0.00009 0.01409 0.01402 -0.05812 D18 3.06575 0.00026 -0.00012 0.00798 0.00786 3.07362 D19 3.11113 0.00026 -0.00003 0.01251 0.01247 3.12360 D20 -0.03416 0.00017 -0.00006 0.00639 0.00632 -0.02785 D21 -1.39106 0.00042 -0.00023 0.03689 0.03665 -1.35441 D22 0.74712 0.00065 -0.00010 0.03467 0.03454 0.78166 D23 2.74781 -0.00072 -0.00015 0.01761 0.01737 2.76519 D24 1.80598 0.00011 -0.00028 0.02588 0.02564 1.83161 D25 -2.33903 0.00035 -0.00015 0.02365 0.02352 -2.31550 D26 -0.33834 -0.00103 -0.00020 0.00659 0.00636 -0.33198 D27 -0.01708 0.00022 -0.00008 0.00863 0.00856 -0.00852 D28 3.12837 0.00007 -0.00007 0.00484 0.00478 3.13315 D29 3.06921 0.00049 -0.00003 0.01936 0.01934 3.08855 D30 -0.06852 0.00034 -0.00003 0.01558 0.01556 -0.05297 D31 -1.13431 -0.00040 0.00017 -0.03043 -0.03016 -1.16448 D32 1.04677 -0.00117 0.00024 -0.03865 -0.03844 1.00833 D33 3.05137 -0.00060 0.00020 -0.02927 -0.02912 3.02225 D34 0.00108 0.00005 -0.00001 0.00169 0.00168 0.00276 D35 3.14146 0.00009 0.00001 0.00527 0.00528 -3.13645 D36 3.13897 -0.00004 -0.00004 -0.00442 -0.00446 3.13451 D37 -0.00383 0.00000 -0.00002 -0.00084 -0.00086 -0.00469 D38 -0.01621 -0.00003 0.00000 -0.00064 -0.00062 -0.01684 D39 3.12991 -0.00004 0.00001 -0.00022 -0.00021 3.12971 D40 3.12150 0.00012 0.00000 0.00317 0.00318 3.12468 D41 -0.01556 0.00011 0.00000 0.00359 0.00359 -0.01196 D42 0.02428 -0.00013 0.00004 -0.00460 -0.00455 0.01973 D43 -3.11610 -0.00016 0.00002 -0.00816 -0.00814 -3.12425 D44 -3.12182 -0.00012 0.00003 -0.00503 -0.00498 -3.12681 D45 0.02098 -0.00016 0.00002 -0.00859 -0.00858 0.01240 D46 0.61234 -0.00037 -0.00012 0.01165 0.01144 0.62379 D47 -1.28886 -0.00031 -0.00017 0.00792 0.00771 -1.28115 Item Value Threshold Converged? Maximum Force 0.007500 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.061359 0.001800 NO RMS Displacement 0.016548 0.001200 NO Predicted change in Energy=-2.607377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.235159 -0.114790 -0.176330 2 6 0 -5.555941 1.198219 -0.030521 3 6 0 -6.270852 2.409855 -0.070711 4 6 0 -7.771593 2.389455 -0.114542 5 1 0 -3.591779 0.303103 0.151588 6 1 0 -5.648572 -0.934784 0.275959 7 6 0 -4.154656 1.233201 0.102347 8 6 0 -5.584286 3.630672 -0.015958 9 1 0 -8.176525 2.149920 -1.114787 10 6 0 -4.193636 3.654897 0.088629 11 6 0 -3.479990 2.452459 0.159679 12 1 0 -6.141316 4.566019 -0.055339 13 1 0 -3.663758 4.605040 0.119694 14 1 0 -2.395325 2.470782 0.257698 15 16 0 -7.924350 -0.188655 0.581649 16 8 0 -8.248873 1.434796 0.843566 17 8 0 -8.762521 -0.700643 -0.504618 18 1 0 -8.228379 3.338324 0.232336 19 1 0 -6.325257 -0.369908 -1.254320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485460 0.000000 3 C 2.527106 1.407400 0.000000 4 C 2.938655 2.516985 1.501519 0.000000 5 H 2.696224 2.166179 3.415444 4.679160 0.000000 6 H 1.105006 2.156899 3.419653 3.963619 2.403795 7 C 2.494641 1.408005 2.427499 3.803446 1.088273 8 C 3.804976 2.432662 1.401701 2.516874 3.882122 9 H 3.127062 2.991459 2.188435 1.105367 5.102385 10 C 4.295179 2.811643 2.427003 3.800579 3.405983 11 C 3.780824 2.432872 2.800680 4.300817 2.152276 12 H 4.683313 3.418384 2.160106 2.720062 4.971460 13 H 5.382986 3.899917 3.413507 4.673114 4.302658 14 H 4.649504 3.419354 3.889894 5.389753 2.478224 15 S 1.852931 2.812033 3.148314 2.674821 4.381546 16 O 2.737965 2.841105 2.387302 1.434273 4.842323 17 O 2.615063 3.756674 4.008976 3.268456 5.307983 18 H 4.007984 3.433813 2.187648 1.108752 5.542306 19 H 1.111425 2.132734 3.021750 3.317388 3.146653 6 7 8 9 10 6 H 0.000000 7 C 2.638577 0.000000 8 C 4.575231 2.793870 0.000000 9 H 4.223756 4.300839 3.181156 0.000000 10 C 4.818414 2.422049 1.394787 4.424542 0.000000 11 C 4.023641 1.394651 2.418077 4.875780 1.400071 12 H 5.532756 3.883215 1.089361 3.331972 2.155070 13 H 5.886728 3.407430 2.157828 5.283619 1.088351 14 H 4.709759 2.156614 3.404365 5.950541 2.159777 15 S 2.414398 4.057339 4.518882 2.900072 5.379051 16 O 3.563517 4.165653 3.558185 2.086093 4.684413 17 O 3.218820 5.033943 5.394466 2.973450 6.340141 18 H 4.991670 4.587338 2.671769 1.797146 4.049694 19 H 1.765996 3.020267 4.252907 3.129887 4.748303 11 12 13 14 15 11 C 0.000000 12 H 3.405294 0.000000 13 H 2.160782 2.484040 0.000000 14 H 1.089239 4.303540 2.486569 0.000000 15 S 5.187087 5.117801 6.430051 6.143913 0.000000 16 O 4.923981 3.879998 5.621185 5.973319 1.676159 17 O 6.187769 5.900025 7.384946 7.154037 1.464459 18 H 4.830863 2.438406 4.738463 5.897270 3.557251 19 H 4.249788 5.082791 5.807031 5.079379 2.441461 16 17 18 19 16 O 0.000000 17 O 2.577118 0.000000 18 H 1.999360 4.140249 0.000000 19 H 3.370220 2.571322 4.425269 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 -0.722977 -1.313101 -0.263563 2 6 0 0.606668 -0.668083 -0.113267 3 6 0 0.765894 0.727762 -0.197162 4 6 0 -0.443687 1.612090 -0.294318 5 1 0 1.632539 -2.557358 0.152365 6 1 0 -0.756999 -2.305292 0.221659 7 6 0 1.743882 -1.478005 0.069085 8 6 0 2.047699 1.291699 -0.136208 9 1 0 -0.891594 1.630726 -1.304698 10 6 0 3.170500 0.478635 0.017666 11 6 0 3.015197 -0.908073 0.132214 12 1 0 2.166676 2.372059 -0.209504 13 1 0 4.164770 0.919836 0.053406 14 1 0 3.890282 -1.542144 0.268671 15 16 0 -2.130854 -0.331331 0.434551 16 8 0 -1.418007 1.168799 0.660320 17 8 0 -3.086943 -0.272705 -0.673193 18 1 0 -0.244085 2.655930 0.021735 19 1 0 -0.927387 -1.498755 -1.340138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4196628 0.6873295 0.5676283 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 341.1285300667 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000790 -0.000500 -0.000003 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) = -0.786917038100E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004092967 0.001440848 0.002358360 2 6 0.001107520 -0.000712140 -0.000361348 3 6 0.000063371 -0.001009299 -0.000186525 4 6 -0.000319054 0.000655213 0.001215132 5 1 0.000027254 -0.000069299 -0.000069499 6 1 -0.000028698 -0.000439464 -0.000366595 7 6 -0.000554793 0.000267691 -0.000140431 8 6 -0.000233601 0.000481096 -0.000052795 9 1 0.000463665 -0.000569392 -0.000910883 10 6 0.000337003 -0.000120291 -0.000046120 11 6 -0.000102934 0.000031281 0.000040637 12 1 0.000048552 0.000252055 0.000131979 13 1 -0.000107428 0.000052723 0.000127659 14 1 -0.000034319 -0.000139534 -0.000065000 15 16 0.004708911 -0.000275549 0.000177033 16 8 -0.000746114 -0.000069567 -0.001437930 17 8 -0.000228897 0.000334652 -0.000601970 18 1 -0.000170575 0.000169679 0.000344043 19 1 -0.000136895 -0.000280703 -0.000155748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708911 RMS 0.001006406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003953293 RMS 0.000500413 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= -3.13D-04 DEPred=-2.61D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D+00 3.3082D-01 Trust test= 1.20D+00 RLast= 1.10D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01321 0.01882 0.01938 0.02017 Eigenvalues --- 0.02066 0.02137 0.02155 0.02202 0.02295 Eigenvalues --- 0.04482 0.05271 0.06824 0.07395 0.07740 Eigenvalues --- 0.08602 0.11005 0.11912 0.12059 0.13532 Eigenvalues --- 0.13797 0.15965 0.16002 0.16030 0.16064 Eigenvalues --- 0.19825 0.21995 0.22093 0.22966 0.23731 Eigenvalues --- 0.24568 0.33578 0.33676 0.33688 0.33713 Eigenvalues --- 0.34618 0.37038 0.37211 0.37492 0.38978 Eigenvalues --- 0.40111 0.40563 0.42522 0.42830 0.43354 Eigenvalues --- 0.46611 0.48488 0.49935 0.58751 0.60643 Eigenvalues --- 1.11470 RFO step: Lambda=-1.95162963D-04 EMin= 4.89580303D-03 Quartic linear search produced a step of 0.25931. Iteration 1 RMS(Cart)= 0.01864229 RMS(Int)= 0.00023711 Iteration 2 RMS(Cart)= 0.00026419 RMS(Int)= 0.00007658 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80711 -0.00034 0.00227 -0.00209 0.00021 2.80732 R2 2.08816 0.00016 0.00111 0.00206 0.00317 2.09133 R3 3.50153 -0.00395 -0.00377 -0.01553 -0.01927 3.48226 R4 2.10029 0.00023 0.00014 -0.00009 0.00005 2.10034 R5 2.65960 -0.00001 -0.00083 -0.00017 -0.00103 2.65857 R6 2.66074 -0.00064 0.00007 -0.00202 -0.00197 2.65877 R7 2.83746 0.00007 -0.00123 0.00058 -0.00067 2.83679 R8 2.64883 0.00052 -0.00062 0.00179 0.00115 2.64998 R9 2.08884 0.00078 0.00047 0.00219 0.00267 2.09151 R10 2.71038 -0.00050 -0.00138 -0.00080 -0.00222 2.70816 R11 2.09524 0.00032 -0.00095 -0.00016 -0.00111 2.09413 R12 2.05654 0.00007 0.00017 0.00016 0.00033 2.05687 R13 2.63551 -0.00008 0.00073 -0.00001 0.00074 2.63625 R14 2.63577 0.00019 0.00023 0.00088 0.00113 2.63689 R15 2.05859 0.00019 0.00034 0.00069 0.00103 2.05963 R16 2.64575 0.00004 0.00012 -0.00076 -0.00061 2.64514 R17 2.05669 0.00000 0.00019 0.00007 0.00026 2.05695 R18 2.05836 -0.00004 0.00028 -0.00002 0.00026 2.05862 R19 3.16748 -0.00021 -0.00199 -0.00452 -0.00653 3.16096 R20 2.76743 0.00046 0.00070 0.00116 0.00186 2.76929 A1 1.95306 -0.00005 0.00165 -0.00309 -0.00137 1.95169 A2 1.99536 0.00078 0.00017 0.00901 0.00905 2.00440 A3 1.91258 0.00003 0.00159 0.00109 0.00267 1.91525 A4 1.86180 -0.00033 -0.00096 -0.00143 -0.00234 1.85946 A5 1.84387 -0.00016 -0.00106 -0.00649 -0.00758 1.83629 A6 1.88990 -0.00036 -0.00163 -0.00029 -0.00193 1.88796 A7 2.12456 -0.00039 -0.00156 0.00129 -0.00043 2.12413 A8 2.07863 0.00036 0.00225 -0.00137 0.00104 2.07967 A9 2.07927 0.00003 -0.00067 0.00024 -0.00044 2.07883 A10 2.09075 -0.00023 -0.00102 0.00573 0.00447 2.09522 A11 2.09426 0.00013 0.00106 -0.00035 0.00072 2.09498 A12 2.09732 0.00011 0.00008 -0.00505 -0.00480 2.09251 A13 1.97741 -0.00098 -0.00115 -0.01089 -0.01198 1.96543 A14 1.89878 -0.00001 -0.00283 0.01086 0.00768 1.90647 A15 1.97252 0.00049 0.00249 0.00116 0.00375 1.97628 A16 1.91595 0.00023 0.00180 -0.00430 -0.00238 1.91356 A17 1.89403 0.00043 0.00292 0.00705 0.00995 1.90398 A18 1.79624 -0.00007 -0.00337 -0.00332 -0.00658 1.78966 A19 2.09184 -0.00007 0.00026 0.00025 0.00053 2.09238 A20 2.10255 0.00011 0.00026 0.00090 0.00110 2.10365 A21 2.08875 -0.00003 -0.00053 -0.00113 -0.00163 2.08712 A22 2.10182 -0.00034 -0.00017 -0.00022 -0.00045 2.10137 A23 2.08972 0.00035 0.00071 0.00209 0.00282 2.09255 A24 2.09165 -0.00002 -0.00053 -0.00187 -0.00238 2.08927 A25 2.09105 -0.00003 -0.00025 -0.00026 -0.00052 2.09053 A26 2.09754 -0.00010 -0.00063 -0.00149 -0.00212 2.09542 A27 2.09459 0.00013 0.00089 0.00175 0.00263 2.09722 A28 2.09690 0.00012 -0.00014 0.00007 -0.00007 2.09683 A29 2.09454 -0.00020 -0.00047 -0.00189 -0.00235 2.09219 A30 2.09174 0.00008 0.00060 0.00182 0.00243 2.09417 A31 1.77401 0.00035 -0.00034 0.00592 0.00530 1.77930 A32 1.80521 -0.00059 0.00066 -0.00415 -0.00351 1.80170 A33 1.92166 -0.00068 0.00111 -0.00032 0.00088 1.92254 A34 2.06674 -0.00001 -0.00207 0.01737 0.01501 2.08176 D1 -2.73244 -0.00015 0.00091 0.02062 0.02154 -2.71090 D2 0.45036 -0.00026 0.00047 0.01596 0.01645 0.46681 D3 -0.61350 -0.00005 0.00104 0.02307 0.02414 -0.58935 D4 2.56931 -0.00015 0.00060 0.01840 0.01905 2.58836 D5 1.51146 0.00005 0.00024 0.02981 0.03004 1.54150 D6 -1.58892 -0.00005 -0.00020 0.02515 0.02494 -1.56398 D7 0.24391 0.00057 0.00062 0.00882 0.00937 0.25328 D8 2.23717 -0.00023 0.00192 0.00918 0.01103 2.24819 D9 2.41239 0.00078 0.00214 0.00981 0.01192 2.42431 D10 -1.87754 -0.00003 0.00343 0.01018 0.01357 -1.86397 D11 -1.89344 0.00026 -0.00034 0.00150 0.00117 -1.89227 D12 0.09981 -0.00054 0.00096 0.00186 0.00282 0.10264 D13 0.11622 -0.00045 -0.00627 -0.02479 -0.03106 0.08516 D14 -3.06973 -0.00033 -0.00345 -0.01638 -0.01981 -3.08954 D15 -3.06660 -0.00034 -0.00576 -0.02017 -0.02593 -3.09253 D16 0.03064 -0.00022 -0.00294 -0.01176 -0.01469 0.01595 D17 -0.05812 0.00017 0.00363 0.01187 0.01550 -0.04262 D18 3.07362 0.00026 0.00204 0.01398 0.01600 3.08961 D19 3.12360 0.00008 0.00323 0.00731 0.01054 3.13414 D20 -0.02785 0.00016 0.00164 0.00941 0.01103 -0.01681 D21 -1.35441 0.00023 0.00950 -0.00694 0.00259 -1.35182 D22 0.78166 -0.00015 0.00896 -0.01193 -0.00302 0.77864 D23 2.76519 0.00003 0.00451 -0.00868 -0.00423 2.76096 D24 1.83161 0.00011 0.00665 -0.01549 -0.00878 1.82284 D25 -2.31550 -0.00027 0.00610 -0.02047 -0.01439 -2.32990 D26 -0.33198 -0.00008 0.00165 -0.01723 -0.01560 -0.34758 D27 -0.00852 0.00011 0.00222 0.00483 0.00705 -0.00147 D28 3.13315 0.00011 0.00124 0.00795 0.00921 -3.14083 D29 3.08855 0.00022 0.00502 0.01355 0.01852 3.10707 D30 -0.05297 0.00022 0.00403 0.01667 0.02067 -0.03229 D31 -1.16448 0.00073 -0.00782 0.04627 0.03857 -1.12591 D32 1.00833 -0.00035 -0.00997 0.03710 0.02713 1.03546 D33 3.02225 0.00020 -0.00755 0.04166 0.03417 3.05642 D34 0.00276 0.00000 0.00043 -0.00008 0.00035 0.00311 D35 -3.13645 -0.00005 0.00137 -0.00105 0.00033 -3.13612 D36 3.13451 0.00009 -0.00116 0.00202 0.00086 3.13537 D37 -0.00469 0.00004 -0.00022 0.00106 0.00083 -0.00386 D38 -0.01684 0.00006 -0.00016 0.00461 0.00445 -0.01239 D39 3.12971 0.00005 -0.00005 0.00468 0.00463 3.13433 D40 3.12468 0.00006 0.00082 0.00149 0.00230 3.12697 D41 -0.01196 0.00004 0.00093 0.00155 0.00248 -0.00949 D42 0.01973 -0.00011 -0.00118 -0.00698 -0.00815 0.01158 D43 -3.12425 -0.00007 -0.00211 -0.00602 -0.00813 -3.13238 D44 -3.12681 -0.00010 -0.00129 -0.00705 -0.00835 -3.13515 D45 0.01240 -0.00005 -0.00222 -0.00610 -0.00832 0.00408 D46 0.62379 -0.00066 0.00297 -0.03868 -0.03588 0.58791 D47 -1.28115 0.00007 0.00200 -0.03664 -0.03469 -1.31584 Item Value Threshold Converged? Maximum Force 0.003953 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.059914 0.001800 NO RMS Displacement 0.018719 0.001200 NO Predicted change in Energy=-1.137471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.240762 -0.113426 -0.158927 2 6 0 -5.557293 1.199265 -0.029950 3 6 0 -6.271249 2.411024 -0.063772 4 6 0 -7.771172 2.398285 -0.123461 5 1 0 -3.591161 0.303710 0.120431 6 1 0 -5.656293 -0.929170 0.307664 7 6 0 -4.155546 1.233766 0.086062 8 6 0 -5.584645 3.632167 -0.001631 9 1 0 -8.154802 2.168307 -1.135833 10 6 0 -4.192854 3.655520 0.095679 11 6 0 -3.479236 2.452411 0.146464 12 1 0 -6.140083 4.569571 -0.027287 13 1 0 -3.665061 4.606602 0.136736 14 1 0 -2.393248 2.466670 0.231111 15 16 0 -7.926095 -0.184998 0.582829 16 8 0 -8.272670 1.435295 0.811912 17 8 0 -8.747351 -0.728464 -0.502393 18 1 0 -8.230844 3.341637 0.232654 19 1 0 -6.322401 -0.390209 -1.232265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485571 0.000000 3 C 2.526427 1.406854 0.000000 4 C 2.941446 2.519455 1.501164 0.000000 5 H 2.696745 2.165712 3.414320 4.681797 0.000000 6 H 1.106684 2.157318 3.416583 3.966175 2.412431 7 C 2.494609 1.406963 2.425817 3.804307 1.088447 8 C 3.805877 2.433221 1.402311 2.513604 3.881689 9 H 3.134358 2.984807 2.180825 1.106779 5.087410 10 C 4.296941 2.812591 2.427739 3.799081 3.405477 11 C 3.781906 2.433068 2.800223 4.300756 2.151772 12 H 4.685929 3.420324 2.162836 2.717385 4.971559 13 H 5.385195 3.901061 3.413646 4.669530 4.303558 14 H 4.648913 3.418428 3.889595 5.390034 2.475003 15 S 1.842735 2.811210 3.145782 2.682574 4.386833 16 O 2.733078 2.852668 2.392604 1.433099 4.865713 17 O 2.603694 3.757101 4.022419 3.297435 5.295242 18 H 4.006398 3.436072 2.189502 1.108164 5.546914 19 H 1.111453 2.134801 3.035605 3.332279 3.125858 6 7 8 9 10 6 H 0.000000 7 C 2.641901 0.000000 8 C 4.572373 2.793267 0.000000 9 H 4.233273 4.284908 3.167808 0.000000 10 C 4.817258 2.422060 1.395384 4.407432 0.000000 11 C 4.025004 1.395041 2.417955 4.856534 1.399750 12 H 5.530136 3.883147 1.089907 3.324761 2.154602 13 H 5.885491 3.408690 2.157191 5.265215 1.088489 14 H 4.710102 2.155641 3.405520 5.929002 2.161085 15 S 2.404477 4.059151 4.516053 2.923038 5.378102 16 O 3.562358 4.185473 3.565610 2.084444 4.699711 17 O 3.201736 5.028051 5.410043 3.023845 6.349838 18 H 4.987357 4.590497 2.672390 1.804229 4.052487 19 H 1.762261 3.011734 4.270626 3.148491 4.760916 11 12 13 14 15 11 C 0.000000 12 H 3.404800 0.000000 13 H 2.162213 2.480728 0.000000 14 H 1.089375 4.304386 2.491129 0.000000 15 S 5.188536 5.115468 6.427663 6.145523 0.000000 16 O 4.945135 3.882765 5.634102 5.997389 1.672706 17 O 6.188054 5.923913 7.396018 7.149932 1.465443 18 H 4.834866 2.438580 4.738746 5.902805 3.557056 19 H 4.250290 5.107311 5.822692 5.073605 2.430743 16 17 18 19 16 O 0.000000 17 O 2.575767 0.000000 18 H 1.992844 4.168068 0.000000 19 H 3.363729 2.554899 4.440136 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 -0.727797 -1.307415 -0.242377 2 6 0 0.606505 -0.667885 -0.109859 3 6 0 0.768899 0.727277 -0.189802 4 6 0 -0.433540 1.618617 -0.304455 5 1 0 1.630974 -2.561149 0.127466 6 1 0 -0.762970 -2.293524 0.258725 7 6 0 1.742698 -1.480740 0.057100 8 6 0 2.051777 1.289562 -0.122449 9 1 0 -0.858426 1.630632 -1.326359 10 6 0 3.173670 0.473154 0.025640 11 6 0 3.015896 -0.914307 0.122377 12 1 0 2.174898 2.370747 -0.183899 13 1 0 4.167424 0.915025 0.070505 14 1 0 3.888728 -1.554187 0.246704 15 16 0 -2.129172 -0.323017 0.437902 16 8 0 -1.432535 1.185858 0.627479 17 8 0 -3.090674 -0.299903 -0.667766 18 1 0 -0.237914 2.660321 0.018984 19 1 0 -0.938945 -1.516802 -1.313312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191566 0.6869782 0.5662094 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 341.0640375945 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002370 0.000235 0.000394 Ang= 0.28 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) = -0.787962267239E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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 -0.000961508 0.000541866 0.001334747 2 6 0.000146738 -0.000760751 -0.000187002 3 6 0.000197920 0.000624730 -0.000017752 4 6 -0.000416901 -0.000896873 0.000320330 5 1 -0.000043717 -0.000097220 0.000018324 6 1 0.000204916 -0.000030485 -0.000393493 7 6 0.000342915 0.000180119 0.000100895 8 6 0.000215071 0.000153897 0.000133259 9 1 -0.000008882 -0.000059442 -0.000342522 10 6 -0.000159525 -0.000045181 -0.000026871 11 6 -0.000075390 -0.000183102 -0.000036333 12 1 -0.000004324 -0.000189473 -0.000014583 13 1 0.000060127 -0.000144698 0.000018283 14 1 -0.000112141 0.000090700 -0.000005602 15 16 0.001522252 -0.000984479 0.000283149 16 8 -0.000711787 0.000748329 -0.000146282 17 8 -0.000212464 0.000400624 -0.000101731 18 1 -0.000111417 0.000630516 -0.000156130 19 1 0.000128116 0.000020924 -0.000780687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522252 RMS 0.000451230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739294 RMS 0.000223962 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= -1.05D-04 DEPred=-1.14D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D+00 3.7619D-01 Trust test= 9.19D-01 RLast= 1.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00544 0.01235 0.01870 0.01943 0.02016 Eigenvalues --- 0.02066 0.02138 0.02154 0.02202 0.02294 Eigenvalues --- 0.04150 0.05263 0.06840 0.07392 0.07815 Eigenvalues --- 0.08435 0.11122 0.11988 0.12184 0.13822 Eigenvalues --- 0.14007 0.15997 0.16004 0.16031 0.16120 Eigenvalues --- 0.20013 0.21994 0.22162 0.22986 0.23577 Eigenvalues --- 0.24822 0.33274 0.33664 0.33688 0.33715 Eigenvalues --- 0.33939 0.36779 0.37315 0.37412 0.38845 Eigenvalues --- 0.40266 0.40425 0.42210 0.43209 0.43898 Eigenvalues --- 0.46667 0.48481 0.51177 0.58790 0.60613 Eigenvalues --- 1.10743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.13679644D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94357 0.05643 Iteration 1 RMS(Cart)= 0.00808863 RMS(Int)= 0.00004607 Iteration 2 RMS(Cart)= 0.00005708 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80732 -0.00050 -0.00001 -0.00092 -0.00093 2.80639 R2 2.09133 -0.00004 -0.00018 0.00006 -0.00012 2.09121 R3 3.48226 -0.00066 0.00109 -0.00218 -0.00109 3.48118 R4 2.10034 0.00074 0.00000 0.00192 0.00191 2.10226 R5 2.65857 0.00042 0.00006 0.00034 0.00039 2.65896 R6 2.65877 0.00009 0.00011 -0.00032 -0.00021 2.65856 R7 2.83679 0.00063 0.00004 0.00063 0.00066 2.83745 R8 2.64998 -0.00005 -0.00007 -0.00011 -0.00018 2.64980 R9 2.09151 0.00033 -0.00015 0.00139 0.00124 2.09274 R10 2.70816 0.00000 0.00013 -0.00060 -0.00048 2.70768 R11 2.09413 0.00053 0.00006 0.00116 0.00123 2.09535 R12 2.05687 0.00006 -0.00002 0.00029 0.00027 2.05714 R13 2.63625 -0.00026 -0.00004 -0.00028 -0.00032 2.63593 R14 2.63689 -0.00007 -0.00006 0.00005 -0.00001 2.63689 R15 2.05963 -0.00016 -0.00006 -0.00017 -0.00023 2.05940 R16 2.64514 -0.00006 0.00003 0.00017 0.00020 2.64535 R17 2.05695 -0.00010 -0.00001 -0.00017 -0.00018 2.05676 R18 2.05862 -0.00011 -0.00001 -0.00022 -0.00023 2.05839 R19 3.16096 0.00066 0.00037 -0.00024 0.00013 3.16109 R20 2.76929 0.00005 -0.00010 0.00084 0.00074 2.77002 A1 1.95169 -0.00011 0.00008 0.00029 0.00036 1.95205 A2 2.00440 0.00021 -0.00051 0.00021 -0.00030 2.00410 A3 1.91525 -0.00032 -0.00015 -0.00084 -0.00099 1.91426 A4 1.85946 0.00008 0.00013 0.00221 0.00235 1.86181 A5 1.83629 -0.00007 0.00043 -0.00209 -0.00166 1.83463 A6 1.88796 0.00021 0.00011 0.00006 0.00017 1.88813 A7 2.12413 -0.00009 0.00002 -0.00297 -0.00296 2.12116 A8 2.07967 -0.00002 -0.00006 0.00246 0.00242 2.08208 A9 2.07883 0.00012 0.00002 0.00055 0.00058 2.07941 A10 2.09522 -0.00010 -0.00025 -0.00293 -0.00320 2.09201 A11 2.09498 -0.00018 -0.00004 0.00026 0.00023 2.09521 A12 2.09251 0.00028 0.00027 0.00272 0.00301 2.09553 A13 1.96543 -0.00016 0.00068 -0.00309 -0.00240 1.96302 A14 1.90647 -0.00004 -0.00043 -0.00414 -0.00461 1.90185 A15 1.97628 -0.00007 -0.00021 0.00202 0.00181 1.97809 A16 1.91356 0.00019 0.00013 0.00294 0.00308 1.91664 A17 1.90398 -0.00004 -0.00056 0.00137 0.00080 1.90478 A18 1.78966 0.00016 0.00037 0.00140 0.00178 1.79144 A19 2.09238 -0.00003 -0.00003 -0.00014 -0.00017 2.09221 A20 2.10365 -0.00012 -0.00006 -0.00072 -0.00079 2.10286 A21 2.08712 0.00015 0.00009 0.00087 0.00096 2.08808 A22 2.10137 -0.00004 0.00003 -0.00090 -0.00088 2.10049 A23 2.09255 -0.00008 -0.00016 0.00029 0.00013 2.09268 A24 2.08927 0.00012 0.00013 0.00061 0.00075 2.09002 A25 2.09053 0.00016 0.00003 0.00056 0.00059 2.09112 A26 2.09542 0.00005 0.00012 0.00007 0.00019 2.09561 A27 2.09722 -0.00021 -0.00015 -0.00063 -0.00078 2.09644 A28 2.09683 0.00007 0.00000 0.00028 0.00029 2.09712 A29 2.09219 0.00006 0.00013 0.00005 0.00019 2.09237 A30 2.09417 -0.00013 -0.00014 -0.00034 -0.00048 2.09369 A31 1.77930 0.00022 -0.00030 -0.00114 -0.00145 1.77785 A32 1.80170 0.00008 0.00020 -0.00102 -0.00083 1.80087 A33 1.92254 -0.00060 -0.00005 -0.00639 -0.00644 1.91610 A34 2.08176 -0.00038 -0.00085 -0.00526 -0.00614 2.07562 D1 -2.71090 -0.00038 -0.00122 -0.00887 -0.01009 -2.72099 D2 0.46681 -0.00030 -0.00093 -0.01007 -0.01099 0.45582 D3 -0.58935 -0.00020 -0.00136 -0.00554 -0.00689 -0.59624 D4 2.58836 -0.00012 -0.00107 -0.00673 -0.00780 2.58056 D5 1.54150 -0.00002 -0.00170 -0.00595 -0.00764 1.53385 D6 -1.56398 0.00005 -0.00141 -0.00714 -0.00855 -1.57253 D7 0.25328 0.00026 -0.00053 0.00592 0.00539 0.25868 D8 2.24819 -0.00028 -0.00062 -0.00173 -0.00236 2.24583 D9 2.42431 0.00032 -0.00067 0.00812 0.00745 2.43176 D10 -1.86397 -0.00022 -0.00077 0.00047 -0.00030 -1.86427 D11 -1.89227 0.00037 -0.00007 0.00682 0.00675 -1.88552 D12 0.10264 -0.00017 -0.00016 -0.00084 -0.00100 0.10164 D13 0.08516 -0.00001 0.00175 -0.00528 -0.00352 0.08164 D14 -3.08954 0.00008 0.00112 -0.00332 -0.00221 -3.09175 D15 -3.09253 -0.00009 0.00146 -0.00405 -0.00258 -3.09511 D16 0.01595 0.00001 0.00083 -0.00209 -0.00126 0.01469 D17 -0.04262 -0.00007 -0.00087 0.00203 0.00116 -0.04147 D18 3.08961 -0.00007 -0.00090 0.00219 0.00129 3.09090 D19 3.13414 0.00001 -0.00059 0.00094 0.00035 3.13448 D20 -0.01681 0.00001 -0.00062 0.00110 0.00048 -0.01634 D21 -1.35182 0.00011 -0.00015 0.01634 0.01619 -1.33562 D22 0.77864 0.00022 0.00017 0.01508 0.01525 0.79388 D23 2.76096 0.00035 0.00024 0.01537 0.01560 2.77655 D24 1.82284 0.00003 0.00050 0.01444 0.01493 1.83777 D25 -2.32990 0.00014 0.00081 0.01318 0.01399 -2.31591 D26 -0.34758 0.00026 0.00088 0.01346 0.01434 -0.33324 D27 -0.00147 -0.00002 -0.00040 0.00143 0.00104 -0.00043 D28 -3.14083 -0.00003 -0.00052 0.00128 0.00076 -3.14007 D29 3.10707 0.00006 -0.00105 0.00328 0.00223 3.10930 D30 -0.03229 0.00006 -0.00117 0.00313 0.00196 -0.03033 D31 -1.12591 0.00010 -0.00218 -0.01346 -0.01563 -1.14154 D32 1.03546 0.00000 -0.00153 -0.01812 -0.01967 1.01579 D33 3.05642 0.00012 -0.00193 -0.01462 -0.01655 3.03987 D34 0.00311 -0.00002 -0.00002 0.00058 0.00056 0.00367 D35 -3.13612 -0.00001 -0.00002 0.00009 0.00007 -3.13605 D36 3.13537 -0.00001 -0.00005 0.00073 0.00068 3.13606 D37 -0.00386 -0.00001 -0.00005 0.00024 0.00020 -0.00366 D38 -0.01239 0.00002 -0.00025 0.00026 0.00001 -0.01238 D39 3.13433 0.00001 -0.00026 0.00076 0.00050 3.13484 D40 3.12697 0.00003 -0.00013 0.00041 0.00028 3.12725 D41 -0.00949 0.00002 -0.00014 0.00091 0.00077 -0.00871 D42 0.01158 0.00000 0.00046 -0.00126 -0.00080 0.01078 D43 -3.13238 -0.00001 0.00046 -0.00077 -0.00031 -3.13269 D44 -3.13515 0.00001 0.00047 -0.00176 -0.00129 -3.13645 D45 0.00408 0.00000 0.00047 -0.00128 -0.00081 0.00327 D46 0.58791 -0.00011 0.00202 0.00317 0.00519 0.59309 D47 -1.31584 -0.00009 0.00196 0.00708 0.00902 -1.30682 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.039960 0.001800 NO RMS Displacement 0.008109 0.001200 NO Predicted change in Energy=-2.124672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.242508 -0.111024 -0.160832 2 6 0 -5.555934 1.199417 -0.031150 3 6 0 -6.270561 2.411048 -0.064049 4 6 0 -7.770614 2.392832 -0.127681 5 1 0 -3.590112 0.303299 0.118692 6 1 0 -5.655315 -0.930466 0.295594 7 6 0 -4.154340 1.233660 0.085416 8 6 0 -5.584994 3.632508 0.001083 9 1 0 -8.148444 2.147161 -1.139263 10 6 0 -4.193260 3.655516 0.099231 11 6 0 -3.479022 2.452560 0.147831 12 1 0 -6.140949 4.569504 -0.023144 13 1 0 -3.665304 4.606269 0.143150 14 1 0 -2.393195 2.467689 0.232822 15 16 0 -7.922453 -0.181873 0.591709 16 8 0 -8.265444 1.439303 0.820459 17 8 0 -8.752001 -0.716399 -0.492171 18 1 0 -8.236273 3.339224 0.214326 19 1 0 -6.332045 -0.382266 -1.236002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485078 0.000000 3 C 2.524084 1.407062 0.000000 4 C 2.933513 2.517610 1.501513 0.000000 5 H 2.699074 2.165627 3.414793 4.680112 0.000000 6 H 1.106619 2.157091 3.416663 3.962065 2.412163 7 C 2.495848 1.406850 2.426309 3.803489 1.088592 8 C 3.804282 2.433477 1.402215 2.516011 3.882914 9 H 3.112767 2.974431 2.179946 1.107432 5.075497 10 C 4.295796 2.811814 2.427043 3.800437 3.406102 11 C 3.782074 2.432276 2.799876 4.300841 2.152328 12 H 4.683654 3.420496 2.162731 2.721147 4.972665 13 H 5.383979 3.900192 3.413105 4.671854 4.303697 14 H 4.649939 3.417764 3.889127 5.390009 2.475929 15 S 1.842160 2.810041 3.143566 2.677626 4.385010 16 O 2.731065 2.850303 2.388766 1.432845 4.862274 17 O 2.602657 3.754695 4.015191 3.280745 5.296984 18 H 4.002506 3.438495 2.191581 1.108813 5.550928 19 H 1.112466 2.134418 3.029828 3.316478 3.134229 6 7 8 9 10 6 H 0.000000 7 C 2.642071 0.000000 8 C 4.573009 2.794343 0.000000 9 H 4.212635 4.276353 3.174574 0.000000 10 C 4.817405 2.422208 1.395380 4.410496 0.000000 11 C 4.025289 1.394872 2.418456 4.853182 1.399857 12 H 5.530561 3.884103 1.089787 3.338189 2.154957 13 H 5.885475 3.408369 2.157221 5.271654 1.088392 14 H 4.710926 2.155501 3.405596 5.925221 2.160790 15 S 2.405825 4.056938 4.512433 2.910624 5.373543 16 O 3.564276 4.181358 3.558979 2.086927 4.691956 17 O 3.202478 5.027408 5.402427 2.997162 6.343935 18 H 4.989810 4.594802 2.675961 1.805805 4.056999 19 H 1.761895 3.016582 4.266951 3.115552 4.760350 11 12 13 14 15 11 C 0.000000 12 H 3.405368 0.000000 13 H 2.161755 2.481495 0.000000 14 H 1.089253 4.304509 2.489945 0.000000 15 S 5.184722 5.111496 6.422680 6.141797 0.000000 16 O 4.938517 3.875991 5.625807 5.990509 1.672776 17 O 6.185161 5.914250 7.389784 7.148318 1.465832 18 H 4.839631 2.441386 4.743862 5.907747 3.555141 19 H 4.253349 5.101723 5.822289 5.078802 2.431066 16 17 18 19 16 O 0.000000 17 O 2.570367 0.000000 18 H 1.994480 4.148878 0.000000 19 H 3.359342 2.553648 4.424819 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 -0.727463 -1.306235 -0.248599 2 6 0 0.606995 -0.668702 -0.113582 3 6 0 0.767076 0.727025 -0.191955 4 6 0 -0.439690 1.612453 -0.311426 5 1 0 1.633031 -2.561036 0.123612 6 1 0 -0.761764 -2.297511 0.242115 7 6 0 1.743749 -1.480275 0.054845 8 6 0 2.048470 1.291889 -0.120096 9 1 0 -0.868345 1.608310 -1.332526 10 6 0 3.170968 0.476638 0.029732 11 6 0 3.015479 -0.911384 0.123644 12 1 0 2.169601 2.373286 -0.179615 13 1 0 4.163986 0.919488 0.078680 14 1 0 3.889376 -1.549400 0.248993 15 16 0 -2.126291 -0.326141 0.441510 16 8 0 -1.428367 1.182083 0.632154 17 8 0 -3.087910 -0.291678 -0.664276 18 1 0 -0.248381 2.659823 -0.001775 19 1 0 -0.940140 -1.506397 -1.322044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217209 0.6878541 0.5672699 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 341.1817558718 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000466 -0.000147 -0.000334 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788235494968E-01 A.U. after 14 cycles NFock= 13 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 -0.000601736 -0.000050723 0.000747509 2 6 0.000093616 -0.000417927 -0.000036451 3 6 0.000247403 0.000785221 -0.000234332 4 6 -0.000085318 -0.000077408 0.000241332 5 1 -0.000048325 0.000012210 0.000017719 6 1 0.000124899 -0.000043318 -0.000297958 7 6 0.000178724 -0.000045198 0.000093539 8 6 0.000109523 -0.000034512 0.000097078 9 1 -0.000168321 0.000026497 0.000033983 10 6 -0.000062923 -0.000061239 0.000033069 11 6 -0.000055664 -0.000005972 -0.000005597 12 1 -0.000004260 -0.000153406 -0.000010159 13 1 0.000054533 -0.000066090 -0.000007780 14 1 -0.000037611 0.000070887 -0.000007794 15 16 0.001316273 -0.001215818 0.000073436 16 8 -0.001053270 0.000857085 -0.000062311 17 8 -0.000195675 0.000097414 0.000014088 18 1 0.000109325 0.000230753 -0.000283305 19 1 0.000078806 0.000091544 -0.000406065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316273 RMS 0.000365231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221314 RMS 0.000187040 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= -2.73D-05 DEPred=-2.12D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 5.0454D+00 1.6978D-01 Trust test= 1.29D+00 RLast= 5.66D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00608 0.01204 0.01858 0.01977 0.02015 Eigenvalues --- 0.02102 0.02148 0.02162 0.02202 0.02307 Eigenvalues --- 0.03083 0.05372 0.06641 0.07397 0.07810 Eigenvalues --- 0.08143 0.11739 0.11854 0.12112 0.13413 Eigenvalues --- 0.13906 0.16001 0.16007 0.16030 0.16099 Eigenvalues --- 0.19948 0.21999 0.22130 0.22978 0.23946 Eigenvalues --- 0.24804 0.33175 0.33672 0.33690 0.33735 Eigenvalues --- 0.33790 0.36587 0.37196 0.37661 0.38879 Eigenvalues --- 0.40077 0.40397 0.42226 0.43342 0.43757 Eigenvalues --- 0.46759 0.48508 0.51193 0.59521 0.60661 Eigenvalues --- 1.09429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-6.85117372D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40148 -0.35699 -0.04448 Iteration 1 RMS(Cart)= 0.00405983 RMS(Int)= 0.00001219 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80639 -0.00002 -0.00037 -0.00010 -0.00046 2.80593 R2 2.09121 -0.00002 0.00009 0.00001 0.00010 2.09131 R3 3.48118 -0.00040 -0.00129 -0.00097 -0.00226 3.47892 R4 2.10226 0.00036 0.00077 0.00130 0.00207 2.10432 R5 2.65896 0.00050 0.00011 0.00055 0.00066 2.65962 R6 2.65856 0.00007 -0.00017 0.00043 0.00026 2.65882 R7 2.83745 0.00049 0.00023 0.00091 0.00114 2.83859 R8 2.64980 -0.00015 -0.00002 -0.00043 -0.00046 2.64935 R9 2.09274 0.00002 0.00061 0.00026 0.00087 2.09362 R10 2.70768 0.00035 -0.00029 0.00022 -0.00007 2.70761 R11 2.09535 0.00006 0.00044 0.00012 0.00056 2.09591 R12 2.05714 -0.00003 0.00012 -0.00005 0.00007 2.05721 R13 2.63593 -0.00006 -0.00010 -0.00012 -0.00021 2.63571 R14 2.63689 -0.00004 0.00005 -0.00022 -0.00018 2.63671 R15 2.05940 -0.00013 -0.00005 -0.00038 -0.00043 2.05897 R16 2.64535 -0.00010 0.00005 -0.00009 -0.00003 2.64531 R17 2.05676 -0.00003 -0.00006 -0.00005 -0.00011 2.05665 R18 2.05839 -0.00004 -0.00008 -0.00006 -0.00014 2.05825 R19 3.16109 0.00122 -0.00024 0.00132 0.00109 3.16218 R20 2.77002 0.00006 0.00038 0.00036 0.00073 2.77075 A1 1.95205 -0.00005 0.00008 -0.00031 -0.00023 1.95182 A2 2.00410 0.00009 0.00028 -0.00029 -0.00003 2.00407 A3 1.91426 -0.00021 -0.00028 -0.00080 -0.00107 1.91319 A4 1.86181 0.00006 0.00084 0.00170 0.00255 1.86436 A5 1.83463 -0.00005 -0.00100 -0.00118 -0.00219 1.83244 A6 1.88813 0.00016 -0.00002 0.00087 0.00086 1.88899 A7 2.12116 0.00016 -0.00121 -0.00009 -0.00131 2.11985 A8 2.08208 -0.00014 0.00102 -0.00004 0.00099 2.08308 A9 2.07941 -0.00002 0.00021 0.00015 0.00036 2.07977 A10 2.09201 -0.00011 -0.00109 0.00000 -0.00111 2.09090 A11 2.09521 -0.00010 0.00012 -0.00029 -0.00017 2.09504 A12 2.09553 0.00021 0.00100 0.00026 0.00127 2.09680 A13 1.96302 0.00006 -0.00150 0.00008 -0.00142 1.96161 A14 1.90185 -0.00005 -0.00151 0.00195 0.00041 1.90226 A15 1.97809 -0.00008 0.00090 -0.00134 -0.00044 1.97765 A16 1.91664 -0.00004 0.00113 -0.00128 -0.00014 1.91650 A17 1.90478 -0.00012 0.00076 -0.00114 -0.00038 1.90440 A18 1.79144 0.00024 0.00042 0.00187 0.00231 1.79375 A19 2.09221 -0.00001 -0.00004 -0.00016 -0.00021 2.09200 A20 2.10286 -0.00005 -0.00027 -0.00025 -0.00052 2.10234 A21 2.08808 0.00006 0.00031 0.00041 0.00073 2.08881 A22 2.10049 0.00004 -0.00037 0.00017 -0.00020 2.10029 A23 2.09268 -0.00010 0.00018 -0.00066 -0.00048 2.09220 A24 2.09002 0.00007 0.00019 0.00048 0.00068 2.09070 A25 2.09112 0.00009 0.00021 0.00023 0.00044 2.09156 A26 2.09561 0.00004 -0.00002 0.00042 0.00040 2.09601 A27 2.09644 -0.00013 -0.00020 -0.00064 -0.00084 2.09560 A28 2.09712 0.00005 0.00011 -0.00001 0.00010 2.09722 A29 2.09237 0.00005 -0.00003 0.00055 0.00052 2.09289 A30 2.09369 -0.00010 -0.00008 -0.00054 -0.00062 2.09307 A31 1.77785 0.00011 -0.00035 0.00160 0.00122 1.77907 A32 1.80087 0.00014 -0.00049 0.00098 0.00048 1.80135 A33 1.91610 -0.00028 -0.00255 -0.00389 -0.00644 1.90967 A34 2.07562 -0.00019 -0.00180 0.00019 -0.00163 2.07399 D1 -2.72099 -0.00026 -0.00309 -0.00359 -0.00667 -2.72766 D2 0.45582 -0.00021 -0.00368 -0.00457 -0.00825 0.44757 D3 -0.59624 -0.00015 -0.00169 -0.00178 -0.00346 -0.59970 D4 2.58056 -0.00010 -0.00228 -0.00276 -0.00504 2.57552 D5 1.53385 -0.00003 -0.00173 -0.00145 -0.00318 1.53067 D6 -1.57253 0.00001 -0.00232 -0.00243 -0.00476 -1.57729 D7 0.25868 0.00013 0.00258 0.00442 0.00701 0.26568 D8 2.24583 -0.00009 -0.00046 0.00111 0.00065 2.24648 D9 2.43176 0.00017 0.00352 0.00513 0.00866 2.44042 D10 -1.86427 -0.00005 0.00049 0.00181 0.00229 -1.86197 D11 -1.88552 0.00021 0.00276 0.00499 0.00776 -1.87775 D12 0.10164 0.00000 -0.00027 0.00168 0.00140 0.10304 D13 0.08164 0.00004 -0.00279 0.00007 -0.00272 0.07891 D14 -3.09175 0.00005 -0.00177 -0.00112 -0.00289 -3.09463 D15 -3.09511 -0.00001 -0.00219 0.00105 -0.00114 -3.09625 D16 0.01469 0.00000 -0.00116 -0.00014 -0.00130 0.01339 D17 -0.04147 -0.00004 0.00115 0.00067 0.00182 -0.03964 D18 3.09090 -0.00003 0.00123 0.00069 0.00192 3.09282 D19 3.13448 0.00000 0.00061 -0.00029 0.00032 3.13480 D20 -0.01634 0.00001 0.00068 -0.00027 0.00041 -0.01592 D21 -1.33562 0.00007 0.00662 -0.00049 0.00612 -1.32950 D22 0.79388 0.00002 0.00599 -0.00069 0.00529 0.79917 D23 2.77655 0.00024 0.00607 0.00205 0.00812 2.78468 D24 1.83777 0.00006 0.00560 0.00070 0.00631 1.84408 D25 -2.31591 0.00001 0.00497 0.00050 0.00548 -2.31044 D26 -0.33324 0.00023 0.00506 0.00325 0.00831 -0.32493 D27 -0.00043 -0.00001 0.00073 0.00039 0.00112 0.00069 D28 -3.14007 -0.00001 0.00072 0.00007 0.00078 -3.13928 D29 3.10930 -0.00001 0.00172 -0.00080 0.00091 3.11021 D30 -0.03033 0.00000 0.00171 -0.00113 0.00058 -0.02976 D31 -1.14154 0.00020 -0.00456 0.00546 0.00091 -1.14064 D32 1.01579 0.00022 -0.00669 0.00601 -0.00068 1.01511 D33 3.03987 0.00019 -0.00512 0.00511 0.00000 3.03987 D34 0.00367 -0.00001 0.00024 0.00043 0.00067 0.00434 D35 -3.13605 0.00000 0.00004 0.00047 0.00051 -3.13554 D36 3.13606 0.00000 0.00031 0.00045 0.00076 3.13682 D37 -0.00366 0.00001 0.00012 0.00048 0.00060 -0.00306 D38 -0.01238 0.00001 0.00020 -0.00023 -0.00003 -0.01241 D39 3.13484 0.00000 0.00041 -0.00043 -0.00003 3.13481 D40 3.12725 0.00001 0.00021 0.00009 0.00030 3.12756 D41 -0.00871 0.00000 0.00042 -0.00011 0.00031 -0.00840 D42 0.01078 0.00000 -0.00068 -0.00018 -0.00086 0.00991 D43 -3.13269 -0.00001 -0.00049 -0.00022 -0.00070 -3.13339 D44 -3.13645 0.00001 -0.00089 0.00003 -0.00086 -3.13731 D45 0.00327 0.00000 -0.00069 -0.00001 -0.00070 0.00257 D46 0.59309 -0.00014 0.00049 -0.00660 -0.00612 0.58697 D47 -1.30682 -0.00025 0.00208 -0.00707 -0.00500 -1.31182 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.018196 0.001800 NO RMS Displacement 0.004061 0.001200 NO Predicted change in Energy=-1.164957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.243307 -0.109983 -0.161263 2 6 0 -5.555240 1.199478 -0.032393 3 6 0 -6.270306 2.411269 -0.064712 4 6 0 -7.770854 2.391079 -0.130284 5 1 0 -3.589593 0.302846 0.117075 6 1 0 -5.653162 -0.931010 0.288589 7 6 0 -4.153536 1.233451 0.084593 8 6 0 -5.585057 3.632490 0.002984 9 1 0 -8.145738 2.139777 -1.142083 10 6 0 -4.193456 3.655227 0.101754 11 6 0 -3.478796 2.452468 0.148461 12 1 0 -6.141443 4.568998 -0.020073 13 1 0 -3.665111 4.605601 0.147683 14 1 0 -2.393043 2.468528 0.233277 15 16 0 -7.919051 -0.180583 0.597715 16 8 0 -8.266400 1.441033 0.820917 17 8 0 -8.754207 -0.713666 -0.483089 18 1 0 -8.237617 3.339785 0.204697 19 1 0 -6.336850 -0.378827 -1.237826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484834 0.000000 3 C 2.523245 1.407410 0.000000 4 C 2.930814 2.517626 1.502115 0.000000 5 H 2.700019 2.165654 3.415365 4.680261 0.000000 6 H 1.106672 2.156756 3.417093 3.961862 2.410422 7 C 2.496479 1.406987 2.426986 3.804111 1.088629 8 C 3.803470 2.433453 1.401973 2.517254 3.883481 9 H 3.105265 2.970901 2.179835 1.107894 5.071316 10 C 4.295099 2.811255 2.426612 3.801274 3.406368 11 C 3.782143 2.431935 2.799941 4.301538 2.152704 12 H 4.682220 3.420154 2.162034 2.722216 4.973007 13 H 5.383241 3.899576 3.412806 4.673168 4.303526 14 H 4.650690 3.417683 3.889119 5.390642 2.476977 15 S 1.840964 2.808773 3.142430 2.676825 4.382799 16 O 2.731892 2.852521 2.389579 1.432807 4.864503 17 O 2.602426 3.754549 4.013730 3.275805 5.297804 18 H 4.001512 3.439808 2.192039 1.109109 5.552910 19 H 1.113559 2.134251 3.027418 3.309894 3.138129 6 7 8 9 10 6 H 0.000000 7 C 2.641096 0.000000 8 C 4.572936 2.794871 0.000000 9 H 4.205887 4.273621 3.177492 0.000000 10 C 4.816557 2.422165 1.395287 4.411831 0.000000 11 C 4.024354 1.394760 2.418667 4.852177 1.399839 12 H 5.530261 3.884405 1.089561 3.343235 2.155104 13 H 5.884409 3.407922 2.157331 5.274449 1.088333 14 H 4.710445 2.155657 3.405407 5.923951 2.160334 15 S 2.406855 4.054860 4.510073 2.909012 5.370239 16 O 3.569170 4.183410 3.558244 2.087144 4.691346 17 O 3.202999 5.027892 5.400820 2.991094 6.342690 18 H 4.992608 4.596824 2.676274 1.806178 4.057751 19 H 1.761328 3.019121 4.265614 3.102355 4.760483 11 12 13 14 15 11 C 0.000000 12 H 3.405553 0.000000 13 H 2.161180 2.482278 0.000000 14 H 1.089180 4.304261 2.488487 0.000000 15 S 5.181761 5.108823 6.419197 6.139004 0.000000 16 O 4.939266 3.873871 5.624909 5.991443 1.673353 17 O 6.184919 5.911638 7.388598 7.148703 1.466220 18 H 4.841164 2.440376 4.744824 5.909227 3.556534 19 H 4.255172 5.099223 5.822572 5.081849 2.431434 16 17 18 19 16 O 0.000000 17 O 2.565369 0.000000 18 H 1.996450 4.143716 0.000000 19 H 3.357600 2.554478 4.418355 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 -0.727129 -1.305441 -0.252139 2 6 0 0.607498 -0.668973 -0.116441 3 6 0 0.766619 0.727297 -0.193338 4 6 0 -0.442071 1.610796 -0.315195 5 1 0 1.633926 -2.561203 0.120126 6 1 0 -0.759740 -2.300279 0.231554 7 6 0 1.744472 -1.480293 0.052858 8 6 0 2.047199 1.292901 -0.117588 9 1 0 -0.870944 1.600724 -1.336663 10 6 0 3.169735 0.478055 0.033292 11 6 0 3.015417 -0.910264 0.124419 12 1 0 2.167129 2.374306 -0.175239 13 1 0 4.162514 0.920947 0.085309 14 1 0 3.890064 -1.547097 0.249910 15 16 0 -2.123667 -0.328598 0.443999 16 8 0 -1.429806 1.182674 0.630335 17 8 0 -3.088100 -0.289402 -0.659692 18 1 0 -0.250913 2.660363 -0.011897 19 1 0 -0.940568 -1.500836 -1.327443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4218754 0.6882094 0.5675392 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 341.2040335621 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 -0.000058 -0.000210 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) = -0.788401302390E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.000205552 -0.000295405 0.000037546 2 6 0.000069829 -0.000050730 0.000144717 3 6 0.000029185 0.000306886 -0.000140978 4 6 0.000199276 0.000115054 -0.000022295 5 1 -0.000035566 0.000068536 0.000017919 6 1 -0.000003773 -0.000050881 -0.000186625 7 6 -0.000115396 -0.000147462 0.000046421 8 6 0.000014448 -0.000052226 0.000033661 9 1 -0.000167773 0.000080252 0.000221224 10 6 0.000069003 -0.000009430 0.000038303 11 6 -0.000024482 0.000046068 0.000001407 12 1 -0.000012454 -0.000008476 -0.000002392 13 1 0.000023294 0.000012063 -0.000014163 14 1 0.000011055 0.000013689 0.000006593 15 16 0.000734966 -0.001174374 -0.000197554 16 8 -0.000721804 0.001178471 0.000054312 17 8 0.000003470 -0.000139777 0.000169280 18 1 0.000125510 -0.000081490 -0.000206243 19 1 0.000006765 0.000189232 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178471 RMS 0.000281811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378337 RMS 0.000161947 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= -1.66D-05 DEPred=-1.16D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0454D+00 8.6561D-02 Trust test= 1.42D+00 RLast= 2.89D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00553 0.01130 0.01711 0.01934 0.01984 Eigenvalues --- 0.02027 0.02136 0.02156 0.02194 0.02255 Eigenvalues --- 0.02356 0.05470 0.06837 0.07542 0.07684 Eigenvalues --- 0.08555 0.11310 0.12057 0.12544 0.13605 Eigenvalues --- 0.13933 0.15988 0.16002 0.16030 0.16103 Eigenvalues --- 0.19937 0.22007 0.22127 0.23059 0.24297 Eigenvalues --- 0.24598 0.33636 0.33684 0.33714 0.33727 Eigenvalues --- 0.34410 0.37041 0.37123 0.38333 0.39127 Eigenvalues --- 0.40330 0.41157 0.42687 0.43216 0.44392 Eigenvalues --- 0.47199 0.48598 0.49846 0.59059 0.60649 Eigenvalues --- 1.07253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-4.44979108D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90998 -1.04323 0.10942 0.02383 Iteration 1 RMS(Cart)= 0.00519017 RMS(Int)= 0.00001602 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80593 0.00013 -0.00030 -0.00001 -0.00031 2.80562 R2 2.09131 -0.00004 0.00003 0.00002 0.00005 2.09136 R3 3.47892 -0.00022 -0.00145 -0.00087 -0.00233 3.47659 R4 2.10432 -0.00005 0.00162 -0.00022 0.00140 2.10573 R5 2.65962 0.00022 0.00057 -0.00008 0.00049 2.66011 R6 2.65882 -0.00011 0.00031 -0.00070 -0.00039 2.65843 R7 2.83859 0.00008 0.00096 -0.00017 0.00079 2.83938 R8 2.64935 0.00000 -0.00042 0.00023 -0.00019 2.64916 R9 2.09362 -0.00016 0.00057 -0.00029 0.00027 2.09389 R10 2.70761 0.00018 0.00005 0.00011 0.00017 2.70778 R11 2.09591 -0.00018 0.00037 -0.00058 -0.00021 2.09571 R12 2.05721 -0.00008 0.00002 -0.00023 -0.00021 2.05700 R13 2.63571 0.00005 -0.00017 0.00018 0.00002 2.63573 R14 2.63671 0.00004 -0.00019 0.00032 0.00014 2.63685 R15 2.05897 0.00000 -0.00038 0.00018 -0.00020 2.05877 R16 2.64531 -0.00005 -0.00004 -0.00004 -0.00009 2.64523 R17 2.05665 0.00002 -0.00008 0.00009 0.00000 2.05666 R18 2.05825 0.00001 -0.00010 0.00004 -0.00006 2.05819 R19 3.16218 0.00138 0.00113 0.00155 0.00268 3.16486 R20 2.77075 -0.00008 0.00053 -0.00025 0.00028 2.77103 A1 1.95182 0.00001 -0.00022 0.00004 -0.00018 1.95164 A2 2.00407 -0.00001 -0.00020 -0.00071 -0.00092 2.00315 A3 1.91319 -0.00008 -0.00091 0.00025 -0.00065 1.91255 A4 1.86436 -0.00001 0.00206 0.00030 0.00237 1.86673 A5 1.83244 -0.00001 -0.00159 -0.00056 -0.00215 1.83029 A6 1.88899 0.00011 0.00080 0.00071 0.00151 1.89051 A7 2.11985 0.00024 -0.00079 -0.00007 -0.00086 2.11899 A8 2.08308 -0.00020 0.00056 0.00003 0.00059 2.08367 A9 2.07977 -0.00004 0.00026 0.00005 0.00032 2.08009 A10 2.09090 -0.00004 -0.00069 -0.00089 -0.00158 2.08933 A11 2.09504 -0.00003 -0.00020 0.00012 -0.00008 2.09496 A12 2.09680 0.00007 0.00087 0.00075 0.00162 2.09842 A13 1.96161 0.00017 -0.00068 0.00108 0.00040 1.96201 A14 1.90226 -0.00007 0.00080 -0.00053 0.00028 1.90254 A15 1.97765 -0.00002 -0.00073 0.00003 -0.00070 1.97695 A16 1.91650 -0.00007 -0.00048 -0.00037 -0.00086 1.91564 A17 1.90440 -0.00012 -0.00069 -0.00061 -0.00130 1.90310 A18 1.79375 0.00010 0.00202 0.00029 0.00231 1.79606 A19 2.09200 -0.00001 -0.00018 0.00011 -0.00007 2.09194 A20 2.10234 0.00004 -0.00039 0.00006 -0.00034 2.10200 A21 2.08881 -0.00003 0.00057 -0.00016 0.00041 2.08922 A22 2.10029 0.00003 -0.00006 -0.00016 -0.00022 2.10007 A23 2.09220 -0.00003 -0.00052 0.00028 -0.00024 2.09196 A24 2.09070 0.00000 0.00058 -0.00012 0.00045 2.09115 A25 2.09156 -0.00002 0.00033 -0.00019 0.00014 2.09170 A26 2.09601 0.00003 0.00039 -0.00003 0.00036 2.09637 A27 2.09560 0.00000 -0.00072 0.00022 -0.00050 2.09511 A28 2.09722 0.00003 0.00005 0.00014 0.00019 2.09741 A29 2.09289 0.00000 0.00050 -0.00023 0.00028 2.09317 A30 2.09307 -0.00003 -0.00056 0.00009 -0.00047 2.09260 A31 1.77907 -0.00006 0.00118 -0.00018 0.00099 1.78007 A32 1.80135 0.00009 0.00063 -0.00030 0.00034 1.80170 A33 1.90967 0.00005 -0.00502 -0.00015 -0.00517 1.90450 A34 2.07399 -0.00008 -0.00102 -0.00035 -0.00138 2.07260 D1 -2.72766 -0.00013 -0.00524 -0.00358 -0.00881 -2.73647 D2 0.44757 -0.00009 -0.00643 -0.00413 -0.01056 0.43701 D3 -0.59970 -0.00014 -0.00281 -0.00369 -0.00649 -0.60619 D4 2.57552 -0.00010 -0.00400 -0.00424 -0.00824 2.56728 D5 1.53067 -0.00007 -0.00259 -0.00307 -0.00566 1.52502 D6 -1.57729 -0.00004 -0.00378 -0.00362 -0.00740 -1.58469 D7 0.26568 0.00006 0.00543 0.00449 0.00994 0.27562 D8 2.24648 0.00012 0.00064 0.00418 0.00482 2.25130 D9 2.44042 0.00006 0.00660 0.00429 0.01089 2.45131 D10 -1.86197 0.00012 0.00180 0.00397 0.00577 -1.85620 D11 -1.87775 0.00009 0.00614 0.00412 0.01026 -1.86749 D12 0.10304 0.00015 0.00134 0.00380 0.00514 0.10819 D13 0.07891 0.00005 -0.00127 -0.00023 -0.00150 0.07741 D14 -3.09463 0.00005 -0.00186 -0.00092 -0.00278 -3.09741 D15 -3.09625 0.00001 -0.00007 0.00032 0.00025 -3.09600 D16 0.01339 0.00001 -0.00066 -0.00037 -0.00103 0.01236 D17 -0.03964 -0.00003 0.00113 0.00032 0.00146 -0.03818 D18 3.09282 -0.00003 0.00119 0.00091 0.00210 3.09492 D19 3.13480 0.00000 -0.00001 -0.00021 -0.00022 3.13458 D20 -0.01592 0.00000 0.00005 0.00037 0.00042 -0.01550 D21 -1.32950 0.00005 0.00335 0.00282 0.00617 -1.32333 D22 0.79917 0.00003 0.00285 0.00270 0.00554 0.80471 D23 2.78468 0.00010 0.00541 0.00274 0.00815 2.79283 D24 1.84408 0.00006 0.00396 0.00352 0.00749 1.85156 D25 -2.31044 0.00004 0.00346 0.00340 0.00686 -2.30358 D26 -0.32493 0.00010 0.00602 0.00344 0.00947 -0.31546 D27 0.00069 -0.00001 0.00071 0.00012 0.00083 0.00152 D28 -3.13928 0.00000 0.00039 0.00066 0.00106 -3.13823 D29 3.11021 -0.00002 0.00009 -0.00060 -0.00051 3.10970 D30 -0.02976 -0.00001 -0.00023 -0.00006 -0.00029 -0.03005 D31 -1.14064 0.00010 0.00199 -0.00057 0.00141 -1.13922 D32 1.01511 0.00023 0.00135 0.00019 0.00154 1.01665 D33 3.03987 0.00011 0.00139 -0.00052 0.00086 3.04074 D34 0.00434 -0.00001 0.00053 -0.00013 0.00040 0.00474 D35 -3.13554 -0.00001 0.00045 -0.00032 0.00012 -3.13541 D36 3.13682 0.00000 0.00058 0.00046 0.00104 3.13786 D37 -0.00306 0.00000 0.00050 0.00026 0.00076 -0.00230 D38 -0.01241 0.00001 -0.00013 0.00013 -0.00001 -0.01242 D39 3.13481 0.00000 -0.00020 0.00030 0.00010 3.13491 D40 3.12756 0.00000 0.00019 -0.00041 -0.00023 3.12733 D41 -0.00840 -0.00001 0.00012 -0.00024 -0.00012 -0.00853 D42 0.00991 0.00001 -0.00049 -0.00012 -0.00061 0.00930 D43 -3.13339 0.00000 -0.00040 0.00007 -0.00033 -3.13373 D44 -3.13731 0.00001 -0.00041 -0.00030 -0.00071 -3.13802 D45 0.00257 0.00001 -0.00033 -0.00010 -0.00044 0.00213 D46 0.58697 -0.00009 -0.00541 -0.00282 -0.00823 0.57874 D47 -1.31182 -0.00018 -0.00492 -0.00236 -0.00728 -1.31910 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.026178 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-8.720468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.244198 -0.108706 -0.163536 2 6 0 -5.554904 1.199929 -0.034728 3 6 0 -6.269987 2.412021 -0.066762 4 6 0 -7.770858 2.389618 -0.133828 5 1 0 -3.590121 0.302452 0.116376 6 1 0 -5.650436 -0.931624 0.278091 7 6 0 -4.153533 1.233248 0.083928 8 6 0 -5.584779 3.632968 0.004147 9 1 0 -8.144821 2.132376 -1.144632 10 6 0 -4.193233 3.655098 0.104836 11 6 0 -3.478852 2.452176 0.150244 12 1 0 -6.141236 4.569339 -0.017708 13 1 0 -3.664334 4.605036 0.153394 14 1 0 -2.393228 2.468413 0.236238 15 16 0 -7.914055 -0.179387 0.605352 16 8 0 -8.266617 1.443542 0.821345 17 8 0 -8.755910 -0.714899 -0.469237 18 1 0 -8.238318 3.340446 0.193723 19 1 0 -6.343347 -0.374082 -1.241225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484669 0.000000 3 C 2.522715 1.407671 0.000000 4 C 2.928002 2.517068 1.502536 0.000000 5 H 2.700282 2.165334 3.415480 4.679469 0.000000 6 H 1.106699 2.156501 3.418001 3.961883 2.407070 7 C 2.496589 1.406780 2.427260 3.803899 1.088516 8 C 3.803034 2.433533 1.401873 2.518710 3.883760 9 H 3.097961 2.967998 2.180598 1.108038 5.067944 10 C 4.294729 2.810957 2.426436 3.802341 3.406481 11 C 3.782024 2.431528 2.799846 4.301851 2.152869 12 H 4.681449 3.420087 2.161713 2.724029 4.973177 13 H 5.382890 3.899282 3.412801 4.674839 4.303384 14 H 4.650949 3.417407 3.888991 5.390924 2.477561 15 S 1.839731 2.806743 3.141671 2.677066 4.378090 16 O 2.733064 2.854048 2.390233 1.432896 4.865047 17 O 2.601850 3.755237 4.014901 3.274271 5.297482 18 H 4.000099 3.440161 2.191837 1.109000 5.553478 19 H 1.114302 2.134195 3.024420 3.301841 3.143411 6 7 8 9 10 6 H 0.000000 7 C 2.639144 0.000000 8 C 4.573276 2.795261 0.000000 9 H 4.199309 4.271788 3.182026 0.000000 10 C 4.815752 2.422266 1.395359 4.415303 0.000000 11 C 4.022713 1.394768 2.418789 4.852859 1.399794 12 H 5.530730 3.884688 1.089455 3.350089 2.155358 13 H 5.883430 3.407800 2.157615 5.279554 1.088336 14 H 4.708652 2.155808 3.405297 5.924572 2.159978 15 S 2.407682 4.050796 4.507885 2.908598 5.366406 16 O 3.575044 4.183953 3.557197 2.086718 4.690076 17 O 3.201475 5.028234 5.402232 2.989408 6.343852 18 H 4.995481 4.597587 2.676336 1.805372 4.058277 19 H 1.760483 3.022387 4.264132 3.088199 4.761214 11 12 13 14 15 11 C 0.000000 12 H 3.405712 0.000000 13 H 2.160838 2.483062 0.000000 14 H 1.089146 4.304177 2.487515 0.000000 15 S 5.177188 5.107004 6.415224 6.134054 0.000000 16 O 4.938665 3.871932 5.623363 5.990776 1.674769 17 O 6.185585 5.913000 7.390097 7.149468 1.466368 18 H 4.841841 2.439801 4.745750 5.909934 3.558625 19 H 4.257845 5.096592 5.823546 5.085874 2.432052 16 17 18 19 16 O 0.000000 17 O 2.562007 0.000000 18 H 1.998238 4.141647 0.000000 19 H 3.355133 2.555892 4.409956 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 -0.727500 -1.303674 -0.258481 2 6 0 0.607471 -0.668741 -0.120816 3 6 0 0.766867 0.727846 -0.196147 4 6 0 -0.443228 1.609844 -0.320104 5 1 0 1.632367 -2.561282 0.116984 6 1 0 -0.758728 -2.302856 0.216328 7 6 0 1.743546 -1.480486 0.050749 8 6 0 2.047104 1.293276 -0.115328 9 1 0 -0.873842 1.595331 -1.340941 10 6 0 3.169005 0.477900 0.038059 11 6 0 3.014268 -0.910494 0.126604 12 1 0 2.166951 2.374698 -0.170787 13 1 0 4.161856 0.920137 0.094171 14 1 0 3.888741 -1.547186 0.253718 15 16 0 -2.120356 -0.330628 0.447028 16 8 0 -1.429878 1.184421 0.627909 17 8 0 -3.090525 -0.288238 -0.651702 18 1 0 -0.251493 2.661029 -0.023238 19 1 0 -0.942126 -1.492108 -1.335559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217985 0.6885640 0.5677770 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 341.2184119555 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 -0.000110 -0.000019 Ang= -0.02 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) = -0.788538930409E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159408 -0.000394915 -0.000495452 2 6 -0.000037357 0.000179579 0.000270998 3 6 -0.000143419 0.000005038 -0.000073028 4 6 0.000361029 0.000152918 -0.000166479 5 1 0.000029070 0.000043548 0.000003079 6 1 -0.000110815 -0.000081671 -0.000079583 7 6 -0.000100833 -0.000112958 0.000056506 8 6 -0.000067447 -0.000139647 -0.000002691 9 1 -0.000075626 0.000093539 0.000237609 10 6 0.000068288 -0.000007138 0.000022780 11 6 0.000017627 0.000100280 0.000001282 12 1 -0.000006153 0.000055314 -0.000011398 13 1 -0.000020620 0.000041190 -0.000021265 14 1 0.000039269 -0.000028277 0.000012193 15 16 0.000181902 -0.000809636 -0.000306702 16 8 -0.000330806 0.001195229 0.000085474 17 8 0.000080720 -0.000356720 0.000226491 18 1 0.000043719 -0.000196551 -0.000034195 19 1 -0.000087956 0.000260877 0.000274382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195229 RMS 0.000252015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183643 RMS 0.000150735 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= -1.38D-05 DEPred=-8.72D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 5.0454D+00 1.0999D-01 Trust test= 1.58D+00 RLast= 3.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00451 0.00910 0.01416 0.01889 0.01981 Eigenvalues --- 0.02021 0.02132 0.02154 0.02184 0.02217 Eigenvalues --- 0.02322 0.05355 0.06964 0.07456 0.07799 Eigenvalues --- 0.09300 0.10966 0.12046 0.12692 0.13787 Eigenvalues --- 0.14439 0.16001 0.16005 0.16030 0.16294 Eigenvalues --- 0.20020 0.21999 0.22125 0.23096 0.23619 Eigenvalues --- 0.24829 0.33646 0.33688 0.33698 0.33757 Eigenvalues --- 0.35438 0.37031 0.37404 0.38368 0.39096 Eigenvalues --- 0.40451 0.41100 0.42745 0.43391 0.46453 Eigenvalues --- 0.46778 0.48529 0.54205 0.58994 0.60675 Eigenvalues --- 0.99223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.92727587D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42263 -1.93530 0.45264 0.05487 0.00517 Iteration 1 RMS(Cart)= 0.00739179 RMS(Int)= 0.00003315 Iteration 2 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80562 0.00024 -0.00015 0.00005 -0.00011 2.80551 R2 2.09136 -0.00003 0.00001 0.00005 0.00006 2.09142 R3 3.47659 0.00001 -0.00199 -0.00074 -0.00274 3.47385 R4 2.10573 -0.00032 0.00082 -0.00027 0.00055 2.10628 R5 2.66011 0.00003 0.00034 0.00020 0.00054 2.66065 R6 2.65843 0.00002 -0.00067 0.00052 -0.00015 2.65828 R7 2.83938 -0.00024 0.00051 -0.00021 0.00030 2.83969 R8 2.64916 -0.00006 -0.00003 -0.00066 -0.00069 2.64847 R9 2.09389 -0.00021 -0.00015 -0.00009 -0.00024 2.09365 R10 2.70778 -0.00003 0.00032 -0.00003 0.00029 2.70807 R11 2.09571 -0.00020 -0.00065 0.00016 -0.00049 2.09522 R12 2.05700 -0.00002 -0.00036 0.00020 -0.00015 2.05684 R13 2.63573 0.00009 0.00015 0.00011 0.00026 2.63599 R14 2.63685 0.00002 0.00028 -0.00004 0.00024 2.63709 R15 2.05877 0.00005 -0.00006 -0.00008 -0.00014 2.05863 R16 2.64523 -0.00002 -0.00011 -0.00017 -0.00028 2.64494 R17 2.05666 0.00002 0.00007 -0.00011 -0.00003 2.05662 R18 2.05819 0.00004 -0.00001 0.00001 0.00000 2.05819 R19 3.16486 0.00118 0.00328 0.00142 0.00470 3.16955 R20 2.77103 -0.00008 -0.00003 -0.00001 -0.00004 2.77099 A1 1.95164 0.00006 -0.00016 0.00021 0.00006 1.95170 A2 2.00315 -0.00007 -0.00133 -0.00063 -0.00199 2.00116 A3 1.91255 0.00004 -0.00033 0.00031 -0.00001 1.91254 A4 1.86673 -0.00007 0.00193 0.00003 0.00198 1.86871 A5 1.83029 0.00003 -0.00180 -0.00008 -0.00189 1.82839 A6 1.89051 0.00001 0.00172 0.00021 0.00193 1.89244 A7 2.11899 0.00016 -0.00037 -0.00079 -0.00119 2.11780 A8 2.08367 -0.00010 0.00018 0.00069 0.00088 2.08455 A9 2.08009 -0.00006 0.00024 0.00010 0.00034 2.08043 A10 2.08933 0.00008 -0.00150 -0.00016 -0.00167 2.08765 A11 2.09496 0.00002 -0.00005 -0.00004 -0.00009 2.09486 A12 2.09842 -0.00011 0.00150 0.00020 0.00171 2.10013 A13 1.96201 0.00015 0.00150 -0.00011 0.00139 1.96339 A14 1.90254 -0.00007 0.00042 -0.00057 -0.00015 1.90239 A15 1.97695 0.00005 -0.00090 0.00048 -0.00042 1.97653 A16 1.91564 -0.00002 -0.00132 0.00033 -0.00099 1.91466 A17 1.90310 -0.00007 -0.00175 0.00001 -0.00174 1.90137 A18 1.79606 -0.00005 0.00203 -0.00014 0.00190 1.79796 A19 2.09194 0.00003 0.00002 0.00047 0.00050 2.09243 A20 2.10200 0.00004 -0.00017 -0.00029 -0.00046 2.10154 A21 2.08922 -0.00007 0.00016 -0.00019 -0.00003 2.08919 A22 2.10007 0.00005 -0.00015 0.00005 -0.00010 2.09997 A23 2.09196 0.00000 -0.00011 -0.00003 -0.00014 2.09182 A24 2.09115 -0.00005 0.00026 -0.00002 0.00024 2.09139 A25 2.09170 -0.00004 -0.00006 0.00025 0.00019 2.09189 A26 2.09637 -0.00002 0.00030 -0.00029 0.00001 2.09637 A27 2.09511 0.00006 -0.00024 0.00005 -0.00020 2.09491 A28 2.09741 -0.00002 0.00020 -0.00007 0.00013 2.09754 A29 2.09317 -0.00002 0.00013 -0.00010 0.00003 2.09320 A30 2.09260 0.00004 -0.00033 0.00018 -0.00016 2.09245 A31 1.78007 -0.00016 0.00084 -0.00007 0.00073 1.78080 A32 1.80170 0.00009 0.00031 0.00044 0.00075 1.80245 A33 1.90450 0.00027 -0.00367 0.00030 -0.00336 1.90114 A34 2.07260 0.00001 -0.00084 -0.00017 -0.00103 2.07158 D1 -2.73647 -0.00001 -0.00862 -0.00389 -0.01250 -2.74897 D2 0.43701 0.00002 -0.01022 -0.00355 -0.01376 0.42325 D3 -0.60619 -0.00011 -0.00717 -0.00416 -0.01132 -0.61752 D4 2.56728 -0.00008 -0.00876 -0.00382 -0.01258 2.55470 D5 1.52502 -0.00011 -0.00611 -0.00410 -0.01021 1.51481 D6 -1.58469 -0.00008 -0.00771 -0.00376 -0.01147 -1.59616 D7 0.27562 0.00002 0.01017 0.00502 0.01520 0.29082 D8 2.25130 0.00029 0.00661 0.00546 0.01207 2.26337 D9 2.45131 0.00000 0.01055 0.00488 0.01542 2.46673 D10 -1.85620 0.00027 0.00698 0.00532 0.01230 -1.84390 D11 -1.86749 0.00001 0.01021 0.00489 0.01511 -1.85238 D12 0.10819 0.00028 0.00664 0.00534 0.01198 0.12017 D13 0.07741 0.00005 -0.00037 0.00037 -0.00001 0.07741 D14 -3.09741 0.00004 -0.00224 0.00031 -0.00193 -3.09935 D15 -3.09600 0.00002 0.00123 0.00003 0.00126 -3.09474 D16 0.01236 0.00001 -0.00065 -0.00002 -0.00067 0.01169 D17 -0.03818 -0.00002 0.00100 0.00019 0.00119 -0.03699 D18 3.09492 -0.00003 0.00185 -0.00060 0.00126 3.09618 D19 3.13458 0.00000 -0.00056 0.00055 -0.00001 3.13457 D20 -0.01550 0.00000 0.00030 -0.00024 0.00006 -0.01545 D21 -1.32333 0.00002 0.00466 0.00208 0.00673 -1.31660 D22 0.80471 0.00004 0.00428 0.00203 0.00630 0.81101 D23 2.79283 -0.00004 0.00652 0.00178 0.00829 2.80112 D24 1.85156 0.00003 0.00656 0.00214 0.00870 1.86026 D25 -2.30358 0.00005 0.00619 0.00208 0.00826 -2.29532 D26 -0.31546 -0.00003 0.00843 0.00183 0.01026 -0.30520 D27 0.00152 -0.00001 0.00051 0.00029 0.00080 0.00232 D28 -3.13823 -0.00001 0.00101 -0.00046 0.00054 -3.13768 D29 3.10970 -0.00002 -0.00143 0.00023 -0.00120 3.10850 D30 -0.03005 -0.00002 -0.00093 -0.00052 -0.00146 -0.03151 D31 -1.13922 0.00002 0.00229 0.00015 0.00244 -1.13678 D32 1.01665 0.00014 0.00358 -0.00015 0.00343 1.02008 D33 3.04074 0.00002 0.00205 -0.00006 0.00199 3.04272 D34 0.00474 -0.00001 0.00019 0.00024 0.00043 0.00517 D35 -3.13541 0.00000 -0.00009 0.00044 0.00035 -3.13507 D36 3.13786 -0.00001 0.00104 -0.00055 0.00050 3.13836 D37 -0.00230 -0.00001 0.00076 -0.00035 0.00042 -0.00188 D38 -0.01242 0.00000 -0.00002 -0.00030 -0.00031 -0.01273 D39 3.13491 -0.00001 0.00010 -0.00052 -0.00041 3.13450 D40 3.12733 0.00000 -0.00051 0.00045 -0.00005 3.12727 D41 -0.00853 -0.00001 -0.00039 0.00024 -0.00015 -0.00868 D42 0.00930 0.00001 -0.00034 0.00003 -0.00031 0.00900 D43 -3.13373 0.00000 -0.00005 -0.00017 -0.00022 -3.13395 D44 -3.13802 0.00002 -0.00045 0.00025 -0.00021 -3.13823 D45 0.00213 0.00001 -0.00017 0.00005 -0.00012 0.00201 D46 0.57874 -0.00003 -0.00869 -0.00318 -0.01188 0.56686 D47 -1.31910 -0.00015 -0.00816 -0.00374 -0.01189 -1.33099 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.040096 0.001800 NO RMS Displacement 0.007396 0.001200 NO Predicted change in Energy=-7.468121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.245629 -0.106867 -0.168337 2 6 0 -5.554621 1.200618 -0.037703 3 6 0 -6.269485 2.413170 -0.069834 4 6 0 -7.770401 2.388699 -0.138764 5 1 0 -3.590370 0.302155 0.116785 6 1 0 -5.647900 -0.932937 0.261986 7 6 0 -4.153587 1.232969 0.084215 8 6 0 -5.584280 3.633464 0.005028 9 1 0 -8.144134 2.124987 -1.147848 10 6 0 -4.192820 3.654870 0.108807 11 6 0 -3.478863 2.451851 0.153718 12 1 0 -6.140508 4.569895 -0.016397 13 1 0 -3.663649 4.604494 0.160067 14 1 0 -2.393413 2.467888 0.241909 15 16 0 -7.907027 -0.177935 0.615236 16 8 0 -8.266229 1.447395 0.821304 17 8 0 -8.757726 -0.721965 -0.448019 18 1 0 -8.238746 3.341500 0.180820 19 1 0 -6.353378 -0.366288 -1.246951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484612 0.000000 3 C 2.522074 1.407958 0.000000 4 C 2.924663 2.516233 1.502697 0.000000 5 H 2.701664 2.165499 3.415973 4.678849 0.000000 6 H 1.106729 2.156519 3.419489 3.962181 2.404156 7 C 2.497115 1.406701 2.427680 3.803521 1.088434 8 C 3.802304 2.433402 1.401510 2.519771 3.884043 9 H 3.089488 2.965208 2.181621 1.107912 5.065450 10 C 4.294356 2.810573 2.426163 3.803099 3.406421 11 C 3.782294 2.431254 2.799829 4.301956 2.152903 12 H 4.680410 3.419904 2.161239 2.725645 4.973384 13 H 5.382508 3.898879 3.412497 4.675945 4.303181 14 H 4.651583 3.417220 3.888973 5.391027 2.477653 15 S 1.838282 2.803667 3.140810 2.678580 4.371781 16 O 2.734583 2.855102 2.390362 1.433048 4.865344 17 O 2.601384 3.758266 4.020378 3.278213 5.298055 18 H 3.998207 3.440299 2.191486 1.108743 5.554198 19 H 1.114593 2.134359 3.019608 3.290286 3.152905 6 7 8 9 10 6 H 0.000000 7 C 2.637371 0.000000 8 C 4.574068 2.795627 0.000000 9 H 4.191625 4.270614 3.187080 0.000000 10 C 4.815464 2.422343 1.395488 4.419570 0.000000 11 C 4.021596 1.394904 2.418904 4.854448 1.399644 12 H 5.531846 3.884978 1.089381 3.357420 2.155560 13 H 5.883093 3.407782 2.157720 5.285200 1.088318 14 H 4.707197 2.155946 3.405335 5.926195 2.159747 15 S 2.408001 4.044866 4.504916 2.910006 5.361174 16 O 3.582522 4.183671 3.555004 2.086048 4.687563 17 O 3.196816 5.030222 5.407937 2.995229 6.348630 18 H 4.998988 4.598234 2.676254 1.803944 4.058683 19 H 1.759456 3.027988 4.261102 3.069704 4.761912 11 12 13 14 15 11 C 0.000000 12 H 3.405790 0.000000 13 H 2.160569 2.483378 0.000000 14 H 1.089145 4.304170 2.487023 0.000000 15 S 5.170823 5.105040 6.409763 6.126964 0.000000 16 O 4.936950 3.869164 5.620342 5.988912 1.677256 17 O 6.188828 5.919452 7.395306 7.152317 1.466345 18 H 4.842385 2.439355 4.746272 5.910571 3.561625 19 H 4.262232 5.091707 5.824347 5.092208 2.432497 16 17 18 19 16 O 0.000000 17 O 2.561030 0.000000 18 H 1.999651 4.144457 0.000000 19 H 3.350541 2.558454 4.397822 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 -0.728689 -1.300305 -0.268946 2 6 0 0.607074 -0.668192 -0.126669 3 6 0 0.767838 0.728622 -0.200232 4 6 0 -0.442802 1.609777 -0.326790 5 1 0 1.629429 -2.561956 0.113814 6 1 0 -0.759656 -2.305287 0.193549 7 6 0 1.741497 -1.481255 0.048887 8 6 0 2.047789 1.292828 -0.112910 9 1 0 -0.875671 1.591453 -1.346476 10 6 0 3.168414 0.476201 0.044276 11 6 0 3.012363 -0.912044 0.130466 12 1 0 2.168549 2.374169 -0.166496 13 1 0 4.161399 0.917473 0.105081 14 1 0 3.885969 -1.549372 0.260320 15 16 0 -2.115860 -0.332198 0.450643 16 8 0 -1.428393 1.187831 0.624104 17 8 0 -3.096840 -0.289082 -0.638387 18 1 0 -0.250229 2.662355 -0.036437 19 1 0 -0.945086 -1.477466 -1.347882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215872 0.6888606 0.5679143 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 341.2165859290 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000191 0.000163 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788706167866E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582817 -0.000324257 -0.000832156 2 6 0.000084136 0.000277021 0.000344046 3 6 -0.000260195 -0.000423692 -0.000015428 4 6 0.000336198 0.000025580 -0.000167601 5 1 0.000023463 0.000015186 -0.000000027 6 1 -0.000178371 -0.000117398 0.000002935 7 6 -0.000200135 -0.000021584 0.000017495 8 6 -0.000046322 -0.000027616 -0.000065685 9 1 0.000040643 0.000073895 0.000137517 10 6 0.000051892 0.000040209 0.000003926 11 6 0.000042485 0.000051304 0.000001210 12 1 -0.000003206 0.000116706 -0.000003251 13 1 -0.000031901 0.000069659 -0.000013172 14 1 0.000047211 -0.000048387 0.000020366 15 16 -0.000493985 -0.000126028 -0.000162259 16 8 0.000081206 0.000784925 -0.000031434 17 8 0.000134541 -0.000460900 0.000233886 18 1 -0.000050113 -0.000199964 0.000157509 19 1 -0.000160366 0.000295340 0.000372122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832156 RMS 0.000244106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540699 RMS 0.000135103 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= -1.67D-05 DEPred=-7.47D-06 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 5.0454D+00 1.5891D-01 Trust test= 2.24D+00 RLast= 5.30D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00284 0.00759 0.01335 0.01879 0.01980 Eigenvalues --- 0.02021 0.02130 0.02153 0.02179 0.02212 Eigenvalues --- 0.02320 0.05210 0.06920 0.07349 0.07864 Eigenvalues --- 0.09058 0.11305 0.12060 0.12875 0.13946 Eigenvalues --- 0.14634 0.16003 0.16030 0.16060 0.16393 Eigenvalues --- 0.20181 0.21998 0.22143 0.23057 0.23628 Eigenvalues --- 0.25190 0.33541 0.33689 0.33700 0.33751 Eigenvalues --- 0.35294 0.36776 0.37494 0.38036 0.38905 Eigenvalues --- 0.40353 0.41853 0.42557 0.43694 0.45131 Eigenvalues --- 0.46701 0.48523 0.57471 0.60623 0.61990 Eigenvalues --- 0.94807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.00829377D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89826 -2.38329 -0.06117 0.62962 -0.08343 Iteration 1 RMS(Cart)= 0.01248295 RMS(Int)= 0.00009972 Iteration 2 RMS(Cart)= 0.00011958 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80551 0.00022 0.00012 -0.00004 0.00007 2.80558 R2 2.09142 -0.00001 0.00002 0.00012 0.00014 2.09155 R3 3.47385 0.00037 -0.00292 -0.00007 -0.00301 3.47084 R4 2.10628 -0.00041 -0.00061 0.00009 -0.00052 2.10576 R5 2.66065 -0.00017 0.00046 -0.00010 0.00036 2.66101 R6 2.65828 -0.00008 -0.00025 -0.00056 -0.00082 2.65746 R7 2.83969 -0.00037 -0.00037 0.00016 -0.00020 2.83949 R8 2.64847 0.00010 -0.00098 0.00055 -0.00043 2.64804 R9 2.09365 -0.00016 -0.00095 0.00028 -0.00067 2.09298 R10 2.70807 -0.00026 0.00046 -0.00050 -0.00003 2.70804 R11 2.09522 -0.00011 -0.00103 0.00054 -0.00048 2.09474 R12 2.05684 0.00000 -0.00021 0.00000 -0.00021 2.05664 R13 2.63599 0.00010 0.00057 0.00001 0.00058 2.63657 R14 2.63709 0.00002 0.00049 0.00001 0.00051 2.63760 R15 2.05863 0.00010 0.00004 0.00006 0.00011 2.05874 R16 2.64494 0.00005 -0.00046 0.00014 -0.00031 2.64463 R17 2.05662 0.00004 -0.00002 0.00008 0.00006 2.05668 R18 2.05819 0.00005 0.00008 -0.00001 0.00007 2.05826 R19 3.16955 0.00054 0.00704 0.00088 0.00793 3.17748 R20 2.77099 -0.00008 -0.00055 0.00003 -0.00053 2.77047 A1 1.95170 0.00010 0.00036 0.00051 0.00091 1.95261 A2 2.00116 -0.00009 -0.00335 -0.00031 -0.00376 1.99739 A3 1.91254 0.00011 0.00080 0.00012 0.00095 1.91348 A4 1.86871 -0.00011 0.00141 -0.00020 0.00124 1.86995 A5 1.82839 0.00007 -0.00149 0.00022 -0.00128 1.82712 A6 1.89244 -0.00007 0.00248 -0.00032 0.00220 1.89464 A7 2.11780 0.00002 -0.00137 -0.00098 -0.00242 2.11539 A8 2.08455 0.00002 0.00105 0.00085 0.00195 2.08651 A9 2.08043 -0.00004 0.00034 0.00012 0.00047 2.08090 A10 2.08765 0.00014 -0.00207 -0.00007 -0.00218 2.08548 A11 2.09486 0.00005 -0.00002 -0.00002 -0.00004 2.09483 A12 2.10013 -0.00019 0.00201 0.00010 0.00214 2.10227 A13 1.96339 0.00004 0.00301 -0.00100 0.00201 1.96540 A14 1.90239 0.00000 -0.00102 0.00051 -0.00054 1.90185 A15 1.97653 0.00008 -0.00007 0.00014 0.00009 1.97662 A16 1.91466 0.00004 -0.00112 0.00069 -0.00043 1.91423 A17 1.90137 0.00001 -0.00239 0.00064 -0.00175 1.89962 A18 1.79796 -0.00019 0.00137 -0.00093 0.00045 1.79841 A19 2.09243 -0.00001 0.00107 -0.00041 0.00067 2.09310 A20 2.10154 0.00008 -0.00050 0.00007 -0.00044 2.10110 A21 2.08919 -0.00007 -0.00058 0.00034 -0.00023 2.08896 A22 2.09997 0.00002 -0.00005 -0.00016 -0.00022 2.09976 A23 2.09182 0.00005 0.00012 0.00022 0.00034 2.09217 A24 2.09139 -0.00007 -0.00007 -0.00006 -0.00013 2.09126 A25 2.09189 -0.00008 0.00010 -0.00007 0.00004 2.09193 A26 2.09637 -0.00003 -0.00036 0.00003 -0.00034 2.09603 A27 2.09491 0.00010 0.00026 0.00004 0.00030 2.09521 A28 2.09754 -0.00003 0.00012 0.00006 0.00018 2.09772 A29 2.09320 -0.00004 -0.00035 -0.00002 -0.00037 2.09283 A30 2.09245 0.00007 0.00023 -0.00004 0.00019 2.09263 A31 1.78080 -0.00021 0.00011 -0.00006 -0.00007 1.78073 A32 1.80245 0.00005 0.00093 0.00030 0.00124 1.80369 A33 1.90114 0.00037 -0.00090 -0.00015 -0.00102 1.90012 A34 2.07158 0.00010 -0.00090 0.00043 -0.00053 2.07105 D1 -2.74897 0.00008 -0.01666 -0.00390 -0.02055 -2.76952 D2 0.42325 0.00010 -0.01741 -0.00341 -0.02082 0.40243 D3 -0.61752 -0.00006 -0.01704 -0.00400 -0.02103 -0.63855 D4 2.55470 -0.00004 -0.01779 -0.00351 -0.02130 2.53341 D5 1.51481 -0.00012 -0.01554 -0.00455 -0.02010 1.49471 D6 -1.59616 -0.00011 -0.01629 -0.00406 -0.02037 -1.61653 D7 0.29082 0.00003 0.02065 0.00576 0.02638 0.31720 D8 2.26337 0.00037 0.02002 0.00567 0.02567 2.28904 D9 2.46673 0.00001 0.01989 0.00605 0.02593 2.49266 D10 -1.84390 0.00035 0.01927 0.00597 0.02522 -1.81869 D11 -1.85238 0.00000 0.02003 0.00606 0.02609 -1.82629 D12 0.12017 0.00034 0.01940 0.00597 0.02538 0.14555 D13 0.07741 0.00004 0.00191 0.00049 0.00239 0.07980 D14 -3.09935 0.00003 -0.00093 0.00095 0.00002 -3.09933 D15 -3.09474 0.00003 0.00267 0.00002 0.00268 -3.09206 D16 0.01169 0.00002 -0.00016 0.00048 0.00031 0.01200 D17 -0.03699 -0.00002 0.00065 -0.00086 -0.00021 -0.03720 D18 3.09618 -0.00002 0.00042 -0.00031 0.00011 3.09629 D19 3.13457 0.00000 -0.00005 -0.00036 -0.00042 3.13415 D20 -0.01545 -0.00001 -0.00028 0.00018 -0.00010 -0.01555 D21 -1.31660 -0.00002 0.00779 0.00038 0.00818 -1.30842 D22 0.81101 0.00005 0.00765 0.00096 0.00859 0.81960 D23 2.80112 -0.00014 0.00865 0.00021 0.00886 2.80998 D24 1.86026 -0.00002 0.01068 -0.00008 0.01060 1.87087 D25 -2.29532 0.00005 0.01053 0.00050 0.01101 -2.28430 D26 -0.30520 -0.00013 0.01154 -0.00025 0.01128 -0.29392 D27 0.00232 -0.00001 0.00060 -0.00079 -0.00019 0.00213 D28 -3.13768 -0.00001 0.00016 0.00000 0.00016 -3.13753 D29 3.10850 -0.00002 -0.00234 -0.00033 -0.00267 3.10583 D30 -0.03151 -0.00001 -0.00278 0.00046 -0.00232 -0.03383 D31 -1.13678 -0.00006 0.00216 0.00219 0.00437 -1.13241 D32 1.02008 0.00002 0.00450 0.00173 0.00624 1.02632 D33 3.04272 -0.00005 0.00197 0.00229 0.00428 3.04700 D34 0.00517 -0.00001 0.00031 -0.00054 -0.00023 0.00494 D35 -3.13507 -0.00001 0.00033 -0.00061 -0.00028 -3.13535 D36 3.13836 -0.00001 0.00008 0.00000 0.00009 3.13845 D37 -0.00188 -0.00001 0.00011 -0.00007 0.00004 -0.00184 D38 -0.01273 0.00000 -0.00058 0.00044 -0.00014 -0.01287 D39 3.13450 0.00000 -0.00077 0.00073 -0.00004 3.13446 D40 3.12727 -0.00001 -0.00014 -0.00035 -0.00049 3.12679 D41 -0.00868 0.00000 -0.00033 -0.00006 -0.00039 -0.00907 D42 0.00900 0.00001 0.00012 0.00023 0.00035 0.00935 D43 -3.13395 0.00001 0.00010 0.00030 0.00040 -3.13355 D44 -3.13823 0.00001 0.00032 -0.00006 0.00025 -3.13798 D45 0.00201 0.00001 0.00029 0.00001 0.00030 0.00231 D46 0.56686 -0.00001 -0.01479 -0.00504 -0.01986 0.54700 D47 -1.33099 -0.00010 -0.01556 -0.00529 -0.02086 -1.35185 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.068805 0.001800 NO RMS Displacement 0.012499 0.001200 NO Predicted change in Energy=-7.261258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.248172 -0.103532 -0.177893 2 6 0 -5.554039 1.201796 -0.041964 3 6 0 -6.268421 2.414834 -0.074791 4 6 0 -7.769054 2.387770 -0.146541 5 1 0 -3.591103 0.301844 0.119386 6 1 0 -5.645900 -0.935754 0.234032 7 6 0 -4.153932 1.232729 0.085818 8 6 0 -5.583126 3.634515 0.004857 9 1 0 -8.142365 2.116017 -1.153253 10 6 0 -4.191820 3.654859 0.114361 11 6 0 -3.478867 2.451478 0.160346 12 1 0 -6.138605 4.571449 -0.016940 13 1 0 -3.662560 4.604265 0.169293 14 1 0 -2.393766 2.466508 0.253365 15 16 0 -7.895817 -0.175926 0.630472 16 8 0 -8.264842 1.453502 0.820375 17 8 0 -8.759513 -0.739352 -0.411609 18 1 0 -8.239290 3.342341 0.163975 19 1 0 -6.371574 -0.351381 -1.257267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484648 0.000000 3 C 2.520557 1.408148 0.000000 4 C 2.919015 2.514709 1.502591 0.000000 5 H 2.704204 2.165425 3.416206 4.677294 0.000000 6 H 1.106801 2.157251 3.421892 3.962125 2.401454 7 C 2.498195 1.406266 2.427804 3.802265 1.088324 8 C 3.801141 2.433343 1.401283 2.521027 3.884323 9 H 3.076636 2.961451 2.182667 1.107556 5.062096 10 C 4.294123 2.810266 2.426049 3.803970 3.406405 11 C 3.783058 2.430838 2.799687 4.301621 2.152951 12 H 4.679034 3.420073 2.161293 2.728298 4.973718 13 H 5.382312 3.898605 3.412286 4.677167 4.303304 14 H 4.652691 3.416730 3.888870 5.390719 2.477364 15 S 1.836690 2.798966 3.139721 2.681857 4.361196 16 O 2.736394 2.855773 2.389808 1.433035 4.864313 17 O 2.601100 3.765602 4.033345 3.290921 5.298916 18 H 3.994429 3.440191 2.191256 1.108489 5.554480 19 H 1.114318 2.134874 3.010123 3.269498 3.170630 6 7 8 9 10 6 H 0.000000 7 C 2.636333 0.000000 8 C 4.576442 2.796019 0.000000 9 H 4.179737 4.268851 3.193237 0.000000 10 C 4.816886 2.422594 1.395757 4.425120 0.000000 11 C 4.021790 1.395211 2.419020 4.856572 1.399480 12 H 5.534892 3.885426 1.089439 3.366810 2.155771 13 H 5.884695 3.408177 2.157783 5.292368 1.088350 14 H 4.706605 2.156030 3.405586 5.928559 2.159745 15 S 2.407620 4.035178 4.501043 2.914697 5.353585 16 O 3.593216 4.181853 3.551548 2.085458 4.683368 17 O 3.185909 5.034671 5.421586 3.013974 6.359996 18 H 5.003267 4.598556 2.676919 1.802319 4.059821 19 H 1.758427 3.038292 4.254642 3.038844 4.762631 11 12 13 14 15 11 C 0.000000 12 H 3.405865 0.000000 13 H 2.160629 2.483256 0.000000 14 H 1.089184 4.304377 2.487351 0.000000 15 S 5.160786 5.103381 6.401826 6.115327 0.000000 16 O 4.933270 3.865692 5.615356 5.984749 1.681450 17 O 6.196269 5.935447 7.407471 7.158384 1.466067 18 H 4.843065 2.440556 4.747519 5.911449 3.565641 19 H 4.270059 5.082022 5.825141 5.103476 2.432624 16 17 18 19 16 O 0.000000 17 O 2.563414 0.000000 18 H 1.999807 4.154774 0.000000 19 H 3.340458 2.562793 4.376286 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 -0.731250 -1.293415 -0.287762 2 6 0 0.606242 -0.667213 -0.135560 3 6 0 0.770150 0.729558 -0.206598 4 6 0 -0.440011 1.610617 -0.337077 5 1 0 1.622804 -2.563309 0.110380 6 1 0 -0.764577 -2.307478 0.154475 7 6 0 1.737165 -1.482871 0.046921 8 6 0 2.050378 1.291099 -0.110263 9 1 0 -0.875029 1.588459 -1.355384 10 6 0 3.168377 0.471750 0.053697 11 6 0 3.008814 -0.916060 0.137746 12 1 0 2.173937 2.372285 -0.161722 13 1 0 4.161771 0.911162 0.121460 14 1 0 3.880053 -1.555519 0.273236 15 16 0 -2.109070 -0.333093 0.455760 16 8 0 -1.424480 1.194158 0.617371 17 8 0 -3.109971 -0.293165 -0.614733 18 1 0 -0.246626 2.664568 -0.053287 19 1 0 -0.950798 -1.449409 -1.369043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215774 0.6890235 0.5679072 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 341.1912059553 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000328 0.000497 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788945298264E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026001 -0.000148023 -0.000890494 2 6 0.000078767 0.000185624 0.000271305 3 6 -0.000213899 -0.000460965 0.000002266 4 6 0.000112427 -0.000104300 -0.000018527 5 1 0.000028771 -0.000036244 -0.000009365 6 1 -0.000184086 -0.000119713 0.000020879 7 6 -0.000046611 0.000123197 0.000030910 8 6 -0.000037064 0.000002732 -0.000069387 9 1 0.000153336 0.000018010 -0.000024832 10 6 -0.000046975 0.000038130 -0.000017577 11 6 0.000046604 -0.000033703 -0.000007737 12 1 -0.000000746 0.000077686 -0.000008078 13 1 -0.000023987 0.000046872 -0.000008058 14 1 0.000029704 -0.000035703 0.000015900 15 16 -0.001307154 0.001055162 0.000302005 16 8 0.000506692 -0.000384600 -0.000298176 17 8 0.000148080 -0.000417278 0.000177823 18 1 -0.000098692 -0.000080501 0.000275808 19 1 -0.000171167 0.000273617 0.000255335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307154 RMS 0.000331889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884025 RMS 0.000162218 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= -2.39D-05 DEPred=-7.26D-06 R= 3.29D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 5.0454D+00 2.7169D-01 Trust test= 3.29D+00 RLast= 9.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00707 0.01284 0.01875 0.01980 Eigenvalues --- 0.02022 0.02128 0.02153 0.02177 0.02208 Eigenvalues --- 0.02319 0.05085 0.06699 0.07254 0.07903 Eigenvalues --- 0.08420 0.11558 0.12099 0.12918 0.13999 Eigenvalues --- 0.14052 0.16003 0.16030 0.16090 0.16221 Eigenvalues --- 0.20012 0.22005 0.22167 0.22987 0.23919 Eigenvalues --- 0.25368 0.32628 0.33689 0.33708 0.33757 Eigenvalues --- 0.34051 0.36713 0.37342 0.38032 0.38840 Eigenvalues --- 0.40318 0.41200 0.42341 0.43444 0.44262 Eigenvalues --- 0.46857 0.48526 0.54081 0.59968 0.60646 Eigenvalues --- 1.16853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.14614940D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.65702 -2.66280 -0.08691 1.86585 -0.77316 Iteration 1 RMS(Cart)= 0.01238513 RMS(Int)= 0.00010439 Iteration 2 RMS(Cart)= 0.00012621 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80558 0.00009 0.00020 -0.00011 0.00008 2.80566 R2 2.09155 0.00000 0.00019 -0.00007 0.00011 2.09166 R3 3.47084 0.00088 -0.00144 0.00057 -0.00087 3.46997 R4 2.10576 -0.00029 -0.00135 0.00010 -0.00125 2.10451 R5 2.66101 -0.00024 0.00002 0.00000 0.00001 2.66103 R6 2.65746 0.00002 -0.00058 -0.00001 -0.00059 2.65687 R7 2.83949 -0.00031 -0.00063 0.00006 -0.00055 2.83893 R8 2.64804 0.00005 -0.00017 -0.00022 -0.00039 2.64765 R9 2.09298 -0.00003 -0.00050 -0.00005 -0.00055 2.09243 R10 2.70804 -0.00036 -0.00057 -0.00033 -0.00089 2.70715 R11 2.09474 0.00005 0.00035 -0.00005 0.00030 2.09504 R12 2.05664 0.00005 0.00010 -0.00006 0.00004 2.05668 R13 2.63657 0.00001 0.00052 -0.00011 0.00041 2.63698 R14 2.63760 -0.00003 0.00031 0.00003 0.00034 2.63794 R15 2.05874 0.00007 0.00021 -0.00007 0.00014 2.05889 R16 2.64463 0.00008 -0.00017 0.00004 -0.00012 2.64452 R17 2.05668 0.00003 0.00004 0.00004 0.00008 2.05677 R18 2.05826 0.00003 0.00009 -0.00001 0.00008 2.05834 R19 3.17748 -0.00072 0.00632 -0.00024 0.00608 3.18356 R20 2.77047 -0.00005 -0.00057 -0.00033 -0.00090 2.76957 A1 1.95261 0.00010 0.00148 0.00031 0.00180 1.95441 A2 1.99739 -0.00011 -0.00325 -0.00043 -0.00374 1.99365 A3 1.91348 0.00012 0.00146 -0.00031 0.00115 1.91464 A4 1.86995 -0.00008 -0.00055 0.00014 -0.00039 1.86955 A5 1.82712 0.00008 0.00045 0.00007 0.00051 1.82763 A6 1.89464 -0.00010 0.00070 0.00028 0.00101 1.89564 A7 2.11539 -0.00018 -0.00288 -0.00038 -0.00330 2.11208 A8 2.08651 0.00019 0.00247 0.00031 0.00282 2.08932 A9 2.08090 0.00000 0.00037 0.00007 0.00045 2.08135 A10 2.08548 0.00015 -0.00107 -0.00008 -0.00117 2.08431 A11 2.09483 0.00005 -0.00001 0.00003 0.00002 2.09484 A12 2.10227 -0.00020 0.00105 0.00005 0.00112 2.10339 A13 1.96540 -0.00010 0.00040 -0.00017 0.00022 1.96562 A14 1.90185 0.00008 -0.00073 0.00060 -0.00013 1.90172 A15 1.97662 0.00004 0.00100 -0.00068 0.00033 1.97694 A16 1.91423 0.00008 0.00111 -0.00005 0.00106 1.91529 A17 1.89962 0.00011 -0.00003 0.00029 0.00026 1.89988 A18 1.79841 -0.00022 -0.00190 0.00003 -0.00186 1.79654 A19 2.09310 -0.00001 0.00052 -0.00005 0.00047 2.09357 A20 2.10110 0.00003 -0.00029 -0.00008 -0.00038 2.10072 A21 2.08896 -0.00002 -0.00022 0.00013 -0.00009 2.08887 A22 2.09976 0.00000 -0.00018 -0.00008 -0.00026 2.09950 A23 2.09217 0.00004 0.00059 -0.00014 0.00046 2.09263 A24 2.09126 -0.00004 -0.00042 0.00021 -0.00020 2.09106 A25 2.09193 -0.00003 0.00006 0.00007 0.00013 2.09206 A26 2.09603 -0.00003 -0.00065 0.00012 -0.00052 2.09551 A27 2.09521 0.00006 0.00059 -0.00019 0.00039 2.09560 A28 2.09772 -0.00004 0.00004 -0.00002 0.00003 2.09775 A29 2.09283 -0.00001 -0.00054 0.00010 -0.00044 2.09239 A30 2.09263 0.00006 0.00050 -0.00009 0.00041 2.09304 A31 1.78073 -0.00017 -0.00099 -0.00018 -0.00124 1.77948 A32 1.80369 -0.00002 0.00129 -0.00046 0.00085 1.80454 A33 1.90012 0.00030 0.00237 0.00038 0.00277 1.90289 A34 2.07105 0.00023 0.00041 0.00132 0.00169 2.07274 D1 -2.76952 0.00013 -0.01700 -0.00291 -0.01990 -2.78942 D2 0.40243 0.00012 -0.01550 -0.00287 -0.01836 0.38408 D3 -0.63855 0.00002 -0.01904 -0.00281 -0.02184 -0.66039 D4 2.53341 0.00002 -0.01753 -0.00277 -0.02030 2.51310 D5 1.49471 -0.00009 -0.01932 -0.00298 -0.02230 1.47240 D6 -1.61653 -0.00010 -0.01781 -0.00294 -0.02076 -1.63729 D7 0.31720 0.00007 0.02300 0.00462 0.02760 0.34481 D8 2.28904 0.00033 0.02564 0.00482 0.03045 2.31949 D9 2.49266 0.00006 0.02224 0.00483 0.02706 2.51972 D10 -1.81869 0.00032 0.02488 0.00503 0.02991 -1.78878 D11 -1.82629 0.00006 0.02283 0.00511 0.02794 -1.79835 D12 0.14555 0.00033 0.02547 0.00531 0.03078 0.17633 D13 0.07980 0.00002 0.00350 0.00036 0.00385 0.08365 D14 -3.09933 0.00000 0.00278 0.00033 0.00311 -3.09622 D15 -3.09206 0.00003 0.00203 0.00032 0.00236 -3.08970 D16 0.01200 0.00002 0.00131 0.00030 0.00161 0.01361 D17 -0.03720 0.00000 -0.00173 -0.00017 -0.00190 -0.03910 D18 3.09629 -0.00001 -0.00189 -0.00050 -0.00239 3.09390 D19 3.13415 0.00000 -0.00019 -0.00012 -0.00032 3.13384 D20 -0.01555 -0.00001 -0.00036 -0.00045 -0.00081 -0.01635 D21 -1.30842 -0.00007 0.00477 -0.00046 0.00432 -1.30410 D22 0.81960 0.00002 0.00593 -0.00021 0.00572 0.82532 D23 2.80998 -0.00017 0.00371 -0.00018 0.00353 2.81351 D24 1.87087 -0.00006 0.00552 -0.00043 0.00509 1.87596 D25 -2.28430 0.00003 0.00668 -0.00018 0.00649 -2.27781 D26 -0.29392 -0.00017 0.00446 -0.00015 0.00431 -0.28961 D27 0.00213 0.00000 -0.00118 0.00006 -0.00111 0.00102 D28 -3.13753 -0.00001 -0.00083 -0.00034 -0.00118 -3.13871 D29 3.10583 -0.00001 -0.00196 0.00003 -0.00191 3.10391 D30 -0.03383 -0.00001 -0.00162 -0.00037 -0.00198 -0.03581 D31 -1.13241 -0.00011 0.00393 0.00282 0.00678 -1.12563 D32 1.02632 -0.00013 0.00468 0.00297 0.00765 1.03397 D33 3.04700 -0.00008 0.00415 0.00330 0.00746 3.05446 D34 0.00494 0.00000 -0.00074 0.00024 -0.00050 0.00444 D35 -3.13535 0.00000 -0.00056 0.00023 -0.00034 -3.13569 D36 3.13845 -0.00001 -0.00090 -0.00009 -0.00099 3.13746 D37 -0.00184 -0.00001 -0.00072 -0.00010 -0.00082 -0.00267 D38 -0.01287 -0.00001 0.00007 -0.00028 -0.00020 -0.01307 D39 3.13446 0.00000 0.00021 -0.00038 -0.00017 3.13429 D40 3.12679 0.00000 -0.00027 0.00013 -0.00013 3.12665 D41 -0.00907 0.00000 -0.00013 0.00002 -0.00010 -0.00917 D42 0.00935 0.00001 0.00089 0.00012 0.00101 0.01036 D43 -3.13355 0.00001 0.00071 0.00014 0.00085 -3.13270 D44 -3.13798 0.00000 0.00074 0.00023 0.00098 -3.13700 D45 0.00231 0.00000 0.00056 0.00025 0.00081 0.00312 D46 0.54700 -0.00002 -0.01669 -0.00471 -0.02141 0.52560 D47 -1.35185 -0.00004 -0.01851 -0.00425 -0.02275 -1.37460 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.068149 0.001800 NO RMS Displacement 0.012405 0.001200 NO Predicted change in Energy=-2.680824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.250987 -0.099862 -0.187880 2 6 0 -5.553130 1.202753 -0.044697 3 6 0 -6.267176 2.415969 -0.078562 4 6 0 -7.767336 2.387519 -0.153481 5 1 0 -3.591317 0.301571 0.123610 6 1 0 -5.646498 -0.939198 0.206137 7 6 0 -4.153856 1.232614 0.088889 8 6 0 -5.581979 3.635282 0.003899 9 1 0 -8.138365 2.111582 -1.159580 10 6 0 -4.190898 3.654895 0.118596 11 6 0 -3.478628 2.451284 0.167194 12 1 0 -6.136743 4.572682 -0.019783 13 1 0 -3.661827 4.604339 0.175534 14 1 0 -2.393898 2.465424 0.265044 15 16 0 -7.886163 -0.174157 0.644234 16 8 0 -8.264319 1.458399 0.817074 17 8 0 -8.759623 -0.761589 -0.375546 18 1 0 -8.239376 3.342708 0.152938 19 1 0 -6.390648 -0.334253 -1.267598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484692 0.000000 3 C 2.518257 1.408156 0.000000 4 C 2.913342 2.513606 1.502299 0.000000 5 H 2.707770 2.165448 3.416398 4.676226 0.000000 6 H 1.106861 2.158608 3.423951 3.961606 2.402101 7 C 2.500010 1.405953 2.427857 3.801287 1.088346 8 C 3.799427 2.433186 1.401077 2.521401 3.884674 9 H 3.065433 2.958442 2.182339 1.107267 5.059482 10 C 4.293727 2.809865 2.425848 3.804099 3.406509 11 C 3.784230 2.430491 2.799579 4.301152 2.153106 12 H 4.676962 3.420183 2.161453 2.729770 4.974148 13 H 5.381945 3.898246 3.411946 4.677365 4.303659 14 H 4.654350 3.416288 3.888804 5.390276 2.477110 15 S 1.836228 2.795273 3.138838 2.685638 4.352363 16 O 2.737081 2.856318 2.389076 1.432562 4.863753 17 O 2.601222 3.774878 4.049367 3.309204 5.300081 18 H 3.990129 3.440114 2.191349 1.108648 5.554622 19 H 1.113658 2.135254 2.998795 3.247240 3.189982 6 7 8 9 10 6 H 0.000000 7 C 2.637896 0.000000 8 C 4.579403 2.796350 0.000000 9 H 4.169154 4.267033 3.195380 0.000000 10 C 4.819972 2.422747 1.395939 4.426968 0.000000 11 C 4.024494 1.395429 2.419215 4.856838 1.399418 12 H 5.538249 3.885834 1.089515 3.370853 2.155874 13 H 5.888180 3.408539 2.157665 5.294882 1.088395 14 H 4.708963 2.155993 3.405970 5.929053 2.159977 15 S 2.406930 4.027099 4.497901 2.922662 5.347234 16 O 3.602041 4.180567 3.548946 2.085587 4.680302 17 O 3.171978 5.040400 5.438187 3.042332 6.373599 18 H 5.006053 4.598703 2.677605 1.802381 4.060641 19 H 1.758298 3.049322 4.245922 3.008037 4.761694 11 12 13 14 15 11 C 0.000000 12 H 3.406004 0.000000 13 H 2.160851 2.482813 0.000000 14 H 1.089227 4.304713 2.488095 0.000000 15 S 5.152366 5.102340 6.395211 6.105420 0.000000 16 O 4.930619 3.863376 5.611725 5.981696 1.684670 17 O 6.205323 5.954874 7.421887 7.165643 1.465593 18 H 4.843507 2.442076 4.748282 5.912006 3.568539 19 H 4.277582 5.069469 5.823984 5.114802 2.432549 16 17 18 19 16 O 0.000000 17 O 2.568271 0.000000 18 H 1.998080 4.170757 0.000000 19 H 3.327176 2.567180 4.353821 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 -0.733837 -1.285382 -0.306777 2 6 0 0.605670 -0.666408 -0.142761 3 6 0 0.772948 0.730089 -0.211434 4 6 0 -0.435513 1.612381 -0.345913 5 1 0 1.616025 -2.565173 0.108317 6 1 0 -0.772242 -2.307836 0.115425 7 6 0 1.733057 -1.484916 0.046310 8 6 0 2.053695 1.288693 -0.108158 9 1 0 -0.868981 1.588600 -1.364530 10 6 0 3.168901 0.466447 0.061768 11 6 0 3.005604 -0.920914 0.145041 12 1 0 2.180446 2.369621 -0.158858 13 1 0 4.162833 0.903913 0.134742 14 1 0 3.874275 -1.562762 0.285956 15 16 0 -2.103333 -0.332275 0.459907 16 8 0 -1.420934 1.200772 0.608947 17 8 0 -3.124636 -0.300601 -0.590759 18 1 0 -0.241608 2.666794 -0.063577 19 1 0 -0.956004 -1.418070 -1.389952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4220627 0.6888238 0.5676206 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 341.1464829652 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000285 0.000598 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789161090810E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 0.001214633 -0.000018326 -0.000587978 2 6 0.000048615 -0.000038484 0.000109628 3 6 -0.000052568 -0.000243866 -0.000002428 4 6 -0.000127938 -0.000065364 0.000093368 5 1 -0.000004755 -0.000033790 0.000000767 6 1 -0.000116225 -0.000056117 -0.000065261 7 6 0.000021938 0.000110256 0.000010002 8 6 0.000041634 0.000085428 -0.000046037 9 1 0.000111062 -0.000029654 -0.000070448 10 6 -0.000073138 0.000038070 -0.000012341 11 6 0.000014153 -0.000078636 -0.000003429 12 1 -0.000000910 0.000025751 0.000006330 13 1 0.000003504 0.000008164 0.000001436 14 1 0.000003473 0.000000978 0.000005462 15 16 -0.001624915 0.002011757 0.000755013 16 8 0.000604788 -0.001655355 -0.000430540 17 8 0.000081569 -0.000243489 0.000062398 18 1 -0.000044152 0.000006109 0.000155550 19 1 -0.000100768 0.000176570 0.000018509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011757 RMS 0.000471908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800578 RMS 0.000226313 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 12 13 14 15 16 17 18 19 20 DE= -2.16D-05 DEPred=-2.68D-06 R= 8.05D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 5.0454D+00 2.8528D-01 Trust test= 8.05D+00 RLast= 9.51D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00659 0.01224 0.01872 0.01978 Eigenvalues --- 0.02022 0.02120 0.02151 0.02168 0.02200 Eigenvalues --- 0.02310 0.04844 0.06028 0.07233 0.07813 Eigenvalues --- 0.07935 0.11586 0.12077 0.12242 0.13367 Eigenvalues --- 0.14015 0.16002 0.16030 0.16041 0.16209 Eigenvalues --- 0.19821 0.22006 0.22171 0.22990 0.24028 Eigenvalues --- 0.24889 0.30688 0.33687 0.33702 0.33748 Eigenvalues --- 0.33818 0.36816 0.37267 0.37860 0.38863 Eigenvalues --- 0.40194 0.40923 0.42366 0.43120 0.44358 Eigenvalues --- 0.46843 0.48531 0.51007 0.59300 0.60627 Eigenvalues --- 1.35904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.43275079D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.48549 -2.21973 0.29704 1.13882 -0.70163 Iteration 1 RMS(Cart)= 0.01191668 RMS(Int)= 0.00009904 Iteration 2 RMS(Cart)= 0.00011874 RMS(Int)= 0.00001464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80566 -0.00012 -0.00010 -0.00014 -0.00024 2.80543 R2 2.09166 -0.00004 0.00008 -0.00020 -0.00013 2.09154 R3 3.46997 0.00116 0.00048 0.00027 0.00073 3.47070 R4 2.10451 -0.00004 -0.00073 -0.00005 -0.00077 2.10374 R5 2.66103 -0.00015 -0.00013 0.00020 0.00007 2.66109 R6 2.65687 0.00000 -0.00049 -0.00009 -0.00058 2.65629 R7 2.83893 -0.00003 -0.00025 0.00023 -0.00002 2.83892 R8 2.64765 0.00009 -0.00010 0.00003 -0.00007 2.64758 R9 2.09243 0.00003 -0.00002 -0.00025 -0.00027 2.09216 R10 2.70715 -0.00016 -0.00132 0.00012 -0.00118 2.70597 R11 2.09504 0.00007 0.00087 -0.00033 0.00054 2.09558 R12 2.05668 0.00003 0.00013 -0.00005 0.00008 2.05675 R13 2.63698 -0.00003 0.00008 0.00012 0.00021 2.63719 R14 2.63794 -0.00003 0.00013 0.00004 0.00017 2.63812 R15 2.05889 0.00002 0.00005 0.00002 0.00008 2.05896 R16 2.64452 0.00007 0.00012 -0.00007 0.00005 2.64457 R17 2.05677 0.00001 0.00010 -0.00002 0.00008 2.05685 R18 2.05834 0.00000 0.00002 0.00001 0.00003 2.05837 R19 3.18356 -0.00180 0.00304 -0.00101 0.00203 3.18560 R20 2.76957 0.00001 -0.00073 -0.00005 -0.00078 2.76879 A1 1.95441 0.00006 0.00185 0.00040 0.00226 1.95668 A2 1.99365 -0.00015 -0.00257 -0.00108 -0.00371 1.98994 A3 1.91464 0.00008 0.00056 -0.00004 0.00054 1.91517 A4 1.86955 0.00004 -0.00069 0.00060 -0.00006 1.86949 A5 1.82763 0.00002 0.00101 -0.00020 0.00080 1.82843 A6 1.89564 -0.00004 0.00010 0.00041 0.00051 1.89615 A7 2.11208 -0.00021 -0.00322 -0.00029 -0.00354 2.10855 A8 2.08932 0.00018 0.00278 0.00023 0.00303 2.09235 A9 2.08135 0.00004 0.00039 0.00006 0.00046 2.08181 A10 2.08431 0.00002 -0.00051 -0.00056 -0.00109 2.08322 A11 2.09484 0.00002 0.00004 0.00001 0.00005 2.09490 A12 2.10339 -0.00004 0.00049 0.00054 0.00104 2.10443 A13 1.96562 -0.00009 -0.00148 0.00051 -0.00097 1.96465 A14 1.90172 0.00011 0.00046 -0.00045 -0.00001 1.90172 A15 1.97694 -0.00003 0.00011 0.00007 0.00019 1.97714 A16 1.91529 0.00001 0.00172 -0.00039 0.00134 1.91663 A17 1.89988 0.00009 0.00152 -0.00017 0.00135 1.90123 A18 1.79654 -0.00009 -0.00231 0.00039 -0.00192 1.79463 A19 2.09357 -0.00002 -0.00005 0.00015 0.00010 2.09367 A20 2.10072 -0.00001 -0.00027 -0.00013 -0.00041 2.10031 A21 2.08887 0.00003 0.00032 -0.00001 0.00031 2.08918 A22 2.09950 -0.00003 -0.00034 -0.00008 -0.00042 2.09907 A23 2.09263 0.00003 0.00033 0.00011 0.00045 2.09307 A24 2.09106 0.00000 0.00000 -0.00003 -0.00002 2.09104 A25 2.09206 0.00000 0.00018 0.00003 0.00021 2.09227 A26 2.09551 0.00000 -0.00028 0.00000 -0.00028 2.09523 A27 2.09560 0.00000 0.00010 -0.00004 0.00006 2.09567 A28 2.09775 -0.00001 -0.00002 0.00011 0.00009 2.09784 A29 2.09239 0.00001 -0.00020 0.00000 -0.00020 2.09219 A30 2.09304 0.00000 0.00022 -0.00011 0.00011 2.09315 A31 1.77948 -0.00002 -0.00142 -0.00004 -0.00155 1.77793 A32 1.80454 -0.00007 0.00026 -0.00001 0.00027 1.80481 A33 1.90289 0.00011 0.00271 0.00094 0.00366 1.90656 A34 2.07274 0.00029 0.00238 0.00071 0.00304 2.07577 D1 -2.78942 0.00009 -0.01519 -0.00378 -0.01894 -2.80836 D2 0.38408 0.00006 -0.01337 -0.00401 -0.01737 0.36670 D3 -0.66039 0.00007 -0.01661 -0.00348 -0.02007 -0.68046 D4 2.51310 0.00005 -0.01480 -0.00372 -0.01850 2.49460 D5 1.47240 -0.00003 -0.01788 -0.00374 -0.02162 1.45078 D6 -1.63729 -0.00006 -0.01606 -0.00398 -0.02004 -1.65733 D7 0.34481 0.00010 0.02196 0.00477 0.02674 0.37154 D8 2.31949 0.00019 0.02448 0.00576 0.03024 2.34973 D9 2.51972 0.00011 0.02207 0.00500 0.02707 2.54680 D10 -1.78878 0.00019 0.02458 0.00600 0.03058 -1.75820 D11 -1.79835 0.00014 0.02294 0.00526 0.02822 -1.77013 D12 0.17633 0.00022 0.02546 0.00626 0.03172 0.20805 D13 0.08365 -0.00001 0.00292 0.00010 0.00301 0.08666 D14 -3.09622 -0.00002 0.00349 -0.00038 0.00311 -3.09312 D15 -3.08970 0.00002 0.00116 0.00033 0.00150 -3.08821 D16 0.01361 0.00001 0.00173 -0.00015 0.00159 0.01520 D17 -0.03910 0.00001 -0.00216 -0.00004 -0.00221 -0.04130 D18 3.09390 0.00001 -0.00270 0.00046 -0.00224 3.09166 D19 3.13384 -0.00001 -0.00031 -0.00027 -0.00058 3.13325 D20 -0.01635 -0.00001 -0.00085 0.00024 -0.00062 -0.01697 D21 -1.30410 -0.00006 0.00179 0.00182 0.00361 -1.30049 D22 0.82532 -0.00003 0.00332 0.00135 0.00466 0.82998 D23 2.81351 -0.00009 0.00084 0.00158 0.00242 2.81593 D24 1.87596 -0.00005 0.00123 0.00231 0.00355 1.87950 D25 -2.27781 -0.00001 0.00276 0.00184 0.00459 -2.27322 D26 -0.28961 -0.00008 0.00027 0.00208 0.00235 -0.28726 D27 0.00102 0.00000 -0.00127 -0.00005 -0.00133 -0.00031 D28 -3.13871 0.00001 -0.00137 0.00053 -0.00084 -3.13955 D29 3.10391 -0.00001 -0.00072 -0.00056 -0.00128 3.10263 D30 -0.03581 -0.00001 -0.00081 0.00002 -0.00080 -0.03661 D31 -1.12563 -0.00010 0.00678 0.00073 0.00753 -1.11810 D32 1.03397 -0.00013 0.00637 0.00082 0.00720 1.04116 D33 3.05446 -0.00007 0.00767 0.00065 0.00834 3.06279 D34 0.00444 0.00001 -0.00048 -0.00013 -0.00062 0.00382 D35 -3.13569 0.00000 -0.00036 -0.00018 -0.00054 -3.13622 D36 3.13746 0.00000 -0.00102 0.00037 -0.00065 3.13680 D37 -0.00267 0.00000 -0.00090 0.00033 -0.00057 -0.00324 D38 -0.01307 -0.00001 -0.00007 0.00016 0.00009 -0.01298 D39 3.13429 0.00000 0.00003 0.00016 0.00019 3.13448 D40 3.12665 -0.00001 0.00002 -0.00042 -0.00040 3.12626 D41 -0.00917 0.00000 0.00012 -0.00041 -0.00029 -0.00946 D42 0.01036 0.00000 0.00095 -0.00007 0.00089 0.01125 D43 -3.13270 0.00001 0.00082 -0.00002 0.00080 -3.13190 D44 -3.13700 0.00000 0.00085 -0.00007 0.00078 -3.13622 D45 0.00312 0.00000 0.00073 -0.00003 0.00070 0.00382 D46 0.52560 -0.00005 -0.01780 -0.00352 -0.02131 0.50429 D47 -1.37460 0.00000 -0.01839 -0.00380 -0.02218 -1.39678 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.065917 0.001800 NO RMS Displacement 0.011937 0.001200 NO Predicted change in Energy=-4.966857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.253768 -0.096060 -0.196920 2 6 0 -5.552053 1.203579 -0.046999 3 6 0 -6.265898 2.416929 -0.081739 4 6 0 -7.765842 2.387060 -0.160181 5 1 0 -3.591587 0.301099 0.127608 6 1 0 -5.648000 -0.942407 0.179561 7 6 0 -4.153559 1.232485 0.091654 8 6 0 -5.580829 3.636115 0.003002 9 1 0 -8.133171 2.107747 -1.166550 10 6 0 -4.190044 3.654946 0.122443 11 6 0 -3.478342 2.451064 0.173394 12 1 0 -6.135016 4.573866 -0.022118 13 1 0 -3.660893 4.604274 0.181336 14 1 0 -2.393999 2.464697 0.275695 15 16 0 -7.877784 -0.171586 0.657495 16 8 0 -8.264273 1.461918 0.812507 17 8 0 -8.758696 -0.783484 -0.340664 18 1 0 -8.239740 3.342561 0.143415 19 1 0 -6.409272 -0.316838 -1.276919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484567 0.000000 3 C 2.515656 1.408190 0.000000 4 C 2.907508 2.512827 1.502290 0.000000 5 H 2.711136 2.165268 3.416505 4.675303 0.000000 6 H 1.106795 2.160044 3.425670 3.960559 2.403714 7 C 2.501836 1.405648 2.427952 3.800665 1.088387 8 C 3.797624 2.433220 1.401041 2.522112 3.885221 9 H 3.054358 2.955178 2.181539 1.107124 5.056165 10 C 4.293133 2.809445 2.425603 3.804437 3.406827 11 C 3.785229 2.430035 2.799416 4.300933 2.153433 12 H 4.674705 3.420424 2.161727 2.731442 4.974735 13 H 5.381377 3.897865 3.411706 4.677956 4.304069 14 H 4.656035 3.415825 3.888656 5.390057 2.477359 15 S 1.836616 2.792205 3.137682 2.688455 4.344617 16 O 2.736489 2.856856 2.388561 1.431937 4.863186 17 O 2.601515 3.783810 4.064939 3.327264 5.300436 18 H 3.985477 3.440227 2.191698 1.108933 5.554824 19 H 1.113249 2.135227 2.987054 3.224663 3.208409 6 7 8 9 10 6 H 0.000000 7 C 2.640310 0.000000 8 C 4.582417 2.796854 0.000000 9 H 4.158308 4.264559 3.196594 0.000000 10 C 4.823334 2.422931 1.396031 4.427592 0.000000 11 C 4.027791 1.395541 2.419468 4.856001 1.399445 12 H 5.541401 3.886379 1.089556 3.374032 2.155975 13 H 5.891882 3.408772 2.157611 5.296292 1.088436 14 H 4.712338 2.155985 3.406239 5.928370 2.160082 15 S 2.407181 4.020129 4.494769 2.930481 5.341166 16 O 3.609194 4.179741 3.547295 2.085893 4.678130 17 O 3.157898 5.045624 5.454338 3.071252 6.386448 18 H 5.007931 4.599127 2.678749 1.803366 4.061780 19 H 1.758467 3.059679 4.236786 2.977015 4.760069 11 12 13 14 15 11 C 0.000000 12 H 3.406234 0.000000 13 H 2.160949 2.482660 0.000000 14 H 1.089244 4.304938 2.488315 0.000000 15 S 5.144680 5.100826 6.388875 6.096528 0.000000 16 O 4.928692 3.861936 5.609267 5.979452 1.685746 17 O 6.213590 5.973807 7.435591 7.172165 1.465179 18 H 4.844231 2.444049 4.749652 5.912768 3.569946 19 H 4.284278 5.056553 5.822151 5.125424 2.433019 16 17 18 19 16 O 0.000000 17 O 2.572177 0.000000 18 H 1.996272 4.186633 0.000000 19 H 3.312206 2.571794 4.331185 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 -0.735950 -1.277388 -0.324601 2 6 0 0.605377 -0.665783 -0.149328 3 6 0 0.775656 0.730510 -0.215433 4 6 0 -0.431449 1.613979 -0.354202 5 1 0 1.609604 -2.567011 0.106103 6 1 0 -0.779893 -2.307497 0.077818 7 6 0 1.729467 -1.486943 0.045515 8 6 0 2.056950 1.286549 -0.105784 9 1 0 -0.861768 1.588294 -1.373952 10 6 0 3.169393 0.461551 0.069574 11 6 0 3.002659 -0.925492 0.151770 12 1 0 2.186525 2.367241 -0.155247 13 1 0 4.163897 0.896926 0.147695 14 1 0 3.869072 -1.569306 0.297663 15 16 0 -2.097972 -0.330584 0.463825 16 8 0 -1.418576 1.206206 0.599603 17 8 0 -3.138277 -0.309087 -0.567704 18 1 0 -0.237431 2.668712 -0.072019 19 1 0 -0.960240 -1.386880 -1.409511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4230541 0.6885742 0.5673362 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 341.1099627766 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000238 0.000533 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789336764465E-01 A.U. after 14 cycles NFock= 13 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 0.001191303 0.000014033 -0.000374454 2 6 -0.000084592 -0.000129280 -0.000024372 3 6 0.000057755 0.000062777 -0.000020189 4 6 -0.000077809 0.000130988 0.000063848 5 1 -0.000009739 -0.000007382 -0.000001038 6 1 -0.000061508 0.000011672 -0.000132181 7 6 0.000079660 0.000042403 0.000029859 8 6 0.000026318 0.000023964 0.000025596 9 1 0.000004400 -0.000036888 -0.000031638 10 6 -0.000047608 0.000017793 -0.000006729 11 6 -0.000011158 -0.000064075 -0.000000656 12 1 -0.000002292 -0.000019787 0.000001289 13 1 0.000012518 -0.000015578 0.000002795 14 1 -0.000005531 0.000016083 -0.000007107 15 16 -0.001537497 0.002270351 0.000964876 16 8 0.000462393 -0.002312284 -0.000335602 17 8 0.000015166 -0.000080008 -0.000038574 18 1 0.000028698 0.000019931 -0.000024996 19 1 -0.000040478 0.000055288 -0.000090726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312284 RMS 0.000526613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165821 RMS 0.000253357 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= -1.76D-05 DEPred=-4.97D-06 R= 3.54D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 5.0454D+00 2.7996D-01 Trust test= 3.54D+00 RLast= 9.33D-02 DXMaxT set to 3.00D+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 --- 0.00103 0.00625 0.01223 0.01871 0.01975 Eigenvalues --- 0.02022 0.02107 0.02148 0.02161 0.02198 Eigenvalues --- 0.02307 0.04555 0.05585 0.07279 0.07589 Eigenvalues --- 0.07941 0.11290 0.12035 0.12106 0.13353 Eigenvalues --- 0.13956 0.15996 0.16027 0.16031 0.16124 Eigenvalues --- 0.19784 0.22003 0.22176 0.23019 0.24160 Eigenvalues --- 0.24599 0.30503 0.33684 0.33702 0.33747 Eigenvalues --- 0.33785 0.36940 0.37228 0.37935 0.38917 Eigenvalues --- 0.40140 0.40857 0.42432 0.42765 0.44530 Eigenvalues --- 0.46681 0.48540 0.49786 0.59130 0.60644 Eigenvalues --- 1.10579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.08752744D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.52031 -3.95930 1.05740 0.92895 -0.54736 Iteration 1 RMS(Cart)= 0.01299495 RMS(Int)= 0.00012014 Iteration 2 RMS(Cart)= 0.00014403 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80543 -0.00019 -0.00080 0.00001 -0.00077 2.80466 R2 2.09154 -0.00009 -0.00050 -0.00036 -0.00086 2.09068 R3 3.47070 0.00117 0.00275 0.00122 0.00398 3.47468 R4 2.10374 0.00008 0.00034 -0.00049 -0.00015 2.10359 R5 2.66109 -0.00005 0.00030 -0.00014 0.00017 2.66126 R6 2.65629 0.00003 -0.00037 0.00010 -0.00027 2.65602 R7 2.83892 0.00008 0.00100 -0.00056 0.00042 2.83933 R8 2.64758 -0.00001 0.00017 -0.00038 -0.00020 2.64738 R9 2.09216 0.00004 0.00023 -0.00030 -0.00007 2.09209 R10 2.70597 0.00017 -0.00153 0.00087 -0.00066 2.70531 R11 2.09558 0.00000 0.00084 -0.00043 0.00041 2.09599 R12 2.05675 0.00000 0.00013 -0.00008 0.00005 2.05680 R13 2.63719 -0.00004 -0.00014 0.00011 -0.00004 2.63715 R14 2.63812 -0.00001 -0.00012 0.00014 0.00002 2.63813 R15 2.05896 -0.00002 -0.00013 0.00004 -0.00009 2.05887 R16 2.64457 0.00003 0.00026 0.00000 0.00026 2.64482 R17 2.05685 -0.00001 0.00003 0.00001 0.00004 2.05689 R18 2.05837 -0.00001 -0.00007 0.00007 0.00000 2.05837 R19 3.18560 -0.00217 -0.00408 -0.00079 -0.00488 3.18072 R20 2.76879 0.00005 -0.00050 -0.00016 -0.00066 2.76812 A1 1.95668 0.00005 0.00280 0.00052 0.00330 1.95997 A2 1.98994 -0.00020 -0.00362 -0.00120 -0.00474 1.98520 A3 1.91517 0.00008 -0.00067 0.00093 0.00024 1.91542 A4 1.86949 0.00012 0.00101 0.00005 0.00105 1.87054 A5 1.82843 -0.00004 0.00074 -0.00011 0.00064 1.82907 A6 1.89615 0.00001 0.00006 -0.00014 -0.00012 1.89603 A7 2.10855 -0.00013 -0.00389 0.00023 -0.00361 2.10494 A8 2.09235 0.00010 0.00333 -0.00013 0.00317 2.09552 A9 2.08181 0.00004 0.00053 -0.00009 0.00042 2.08223 A10 2.08322 -0.00007 -0.00116 -0.00030 -0.00144 2.08178 A11 2.09490 0.00000 0.00007 0.00012 0.00019 2.09509 A12 2.10443 0.00007 0.00113 0.00014 0.00126 2.10569 A13 1.96465 0.00000 -0.00276 0.00123 -0.00153 1.96312 A14 1.90172 0.00009 0.00029 -0.00027 0.00000 1.90172 A15 1.97714 -0.00007 -0.00025 0.00007 -0.00017 1.97697 A16 1.91663 -0.00007 0.00147 -0.00061 0.00088 1.91750 A17 1.90123 0.00002 0.00274 -0.00094 0.00180 1.90303 A18 1.79463 0.00004 -0.00128 0.00042 -0.00087 1.79376 A19 2.09367 0.00001 -0.00041 0.00030 -0.00011 2.09356 A20 2.10031 -0.00004 -0.00058 0.00002 -0.00056 2.09975 A21 2.08918 0.00003 0.00100 -0.00033 0.00066 2.08984 A22 2.09907 -0.00002 -0.00066 0.00009 -0.00057 2.09851 A23 2.09307 0.00000 0.00025 -0.00001 0.00024 2.09331 A24 2.09104 0.00002 0.00041 -0.00007 0.00033 2.09137 A25 2.09227 0.00002 0.00044 -0.00010 0.00034 2.09261 A26 2.09523 0.00001 0.00018 -0.00013 0.00005 2.09529 A27 2.09567 -0.00003 -0.00063 0.00023 -0.00039 2.09528 A28 2.09784 0.00000 0.00019 -0.00004 0.00015 2.09799 A29 2.09219 0.00001 0.00028 -0.00016 0.00013 2.09232 A30 2.09315 -0.00002 -0.00048 0.00020 -0.00028 2.09287 A31 1.77793 0.00009 -0.00169 -0.00019 -0.00184 1.77610 A32 1.80481 -0.00011 -0.00060 -0.00075 -0.00136 1.80345 A33 1.90656 -0.00004 0.00379 0.00073 0.00449 1.91105 A34 2.07577 0.00029 0.00486 0.00086 0.00575 2.08152 D1 -2.80836 0.00004 -0.01811 -0.00213 -0.02025 -2.82861 D2 0.36670 0.00000 -0.01696 -0.00265 -0.01960 0.34710 D3 -0.68046 0.00008 -0.01733 -0.00256 -0.01987 -0.70034 D4 2.49460 0.00005 -0.01617 -0.00308 -0.01923 2.47537 D5 1.45078 0.00001 -0.02031 -0.00288 -0.02317 1.42762 D6 -1.65733 -0.00003 -0.01915 -0.00340 -0.02252 -1.67986 D7 0.37154 0.00010 0.02591 0.00341 0.02935 0.40089 D8 2.34973 0.00005 0.02921 0.00388 0.03311 2.38284 D9 2.54680 0.00011 0.02784 0.00330 0.03116 2.57796 D10 -1.75820 0.00007 0.03114 0.00377 0.03492 -1.72328 D11 -1.77013 0.00014 0.02922 0.00313 0.03236 -1.73777 D12 0.20805 0.00009 0.03252 0.00360 0.03612 0.24418 D13 0.08666 -0.00002 0.00114 0.00020 0.00138 0.08804 D14 -3.09312 -0.00004 0.00229 -0.00065 0.00167 -3.09145 D15 -3.08821 0.00001 0.00005 0.00073 0.00079 -3.08741 D16 0.01520 0.00000 0.00120 -0.00013 0.00108 0.01629 D17 -0.04130 0.00002 -0.00210 0.00082 -0.00128 -0.04258 D18 3.09166 0.00002 -0.00157 -0.00005 -0.00162 3.09004 D19 3.13325 -0.00001 -0.00086 0.00030 -0.00056 3.13269 D20 -0.01697 -0.00001 -0.00033 -0.00057 -0.00091 -0.01788 D21 -1.30049 -0.00003 0.00346 0.00076 0.00422 -1.29626 D22 0.82998 -0.00005 0.00370 0.00060 0.00432 0.83430 D23 2.81593 0.00000 0.00217 0.00099 0.00316 2.81909 D24 1.87950 -0.00001 0.00233 0.00162 0.00396 1.88346 D25 -2.27322 -0.00004 0.00256 0.00146 0.00405 -2.26916 D26 -0.28726 0.00002 0.00103 0.00185 0.00289 -0.28437 D27 -0.00031 0.00001 -0.00124 0.00081 -0.00044 -0.00074 D28 -3.13955 0.00001 -0.00018 -0.00047 -0.00065 -3.14020 D29 3.10263 -0.00001 -0.00012 -0.00007 -0.00020 3.10243 D30 -0.03661 -0.00001 0.00094 -0.00134 -0.00042 -0.03702 D31 -1.11810 -0.00007 0.00891 0.00099 0.00989 -1.10820 D32 1.04116 -0.00006 0.00662 0.00194 0.00856 1.04972 D33 3.06279 -0.00005 0.00973 0.00081 0.01055 3.07335 D34 0.00382 0.00001 -0.00050 0.00060 0.00009 0.00391 D35 -3.13622 0.00001 -0.00056 0.00070 0.00014 -3.13608 D36 3.13680 0.00001 0.00002 -0.00027 -0.00026 3.13655 D37 -0.00324 0.00001 -0.00004 -0.00016 -0.00021 -0.00345 D38 -0.01298 -0.00001 0.00040 -0.00079 -0.00039 -0.01337 D39 3.13448 0.00000 0.00052 -0.00091 -0.00038 3.13410 D40 3.12626 -0.00001 -0.00065 0.00049 -0.00017 3.12608 D41 -0.00946 0.00000 -0.00053 0.00036 -0.00017 -0.00963 D42 0.01125 0.00000 0.00048 0.00008 0.00056 0.01181 D43 -3.13190 0.00000 0.00054 -0.00002 0.00052 -3.13138 D44 -3.13622 -0.00001 0.00036 0.00021 0.00056 -3.13566 D45 0.00382 0.00000 0.00042 0.00010 0.00051 0.00433 D46 0.50429 -0.00008 -0.02183 -0.00298 -0.02481 0.47948 D47 -1.39678 0.00001 -0.02171 -0.00231 -0.02401 -1.42080 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.072883 0.001800 NO RMS Displacement 0.013022 0.001200 NO Predicted change in Energy=-8.251611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.256572 -0.091828 -0.205809 2 6 0 -5.550859 1.204453 -0.049747 3 6 0 -6.264434 2.418052 -0.084996 4 6 0 -7.764310 2.386385 -0.168099 5 1 0 -3.591857 0.300426 0.131039 6 1 0 -5.650124 -0.945564 0.151042 7 6 0 -4.153018 1.232297 0.094171 8 6 0 -5.579675 3.637048 0.003161 9 1 0 -8.126559 2.103634 -1.175309 10 6 0 -4.189258 3.654942 0.127055 11 6 0 -3.477989 2.450712 0.179511 12 1 0 -6.133506 4.574928 -0.022966 13 1 0 -3.659653 4.603895 0.188286 14 1 0 -2.394026 2.464272 0.285775 15 16 0 -7.869929 -0.166952 0.673014 16 8 0 -8.264740 1.463876 0.805549 17 8 0 -8.756197 -0.806805 -0.302096 18 1 0 -8.240126 3.342185 0.132338 19 1 0 -6.429935 -0.297993 -1.285896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484160 0.000000 3 C 2.512799 1.408281 0.000000 4 C 2.901075 2.512038 1.502511 0.000000 5 H 2.714412 2.165095 3.416676 4.674406 0.000000 6 H 1.106339 2.161653 3.427391 3.958980 2.406108 7 C 2.503644 1.405505 2.428207 3.800281 1.088414 8 C 3.795573 2.433341 1.400934 2.523117 3.885977 9 H 3.042504 2.951211 2.180631 1.107088 5.051893 10 C 4.292187 2.808934 2.425122 3.804911 3.407298 11 C 3.785962 2.429508 2.799162 4.300875 2.153844 12 H 4.671958 3.420570 2.161736 2.733186 4.975446 13 H 5.380439 3.897374 3.411374 4.678950 4.304384 14 H 4.657743 3.415452 3.888401 5.389993 2.478099 15 S 1.838720 2.789484 3.135991 2.690383 4.337519 16 O 2.734191 2.857268 2.388461 1.431588 4.862552 17 O 2.601651 3.792497 4.081142 3.346380 5.299431 18 H 3.980110 3.440234 2.191943 1.109151 5.555061 19 H 1.113170 2.134991 2.974299 3.199361 3.228080 6 7 8 9 10 6 H 0.000000 7 C 2.643414 0.000000 8 C 4.585539 2.797581 0.000000 9 H 4.146027 4.261435 3.197932 0.000000 10 C 4.826941 2.423139 1.396041 4.427759 0.000000 11 C 4.031584 1.395522 2.419830 4.854400 1.399581 12 H 5.544346 3.887060 1.089509 3.377492 2.156150 13 H 5.895750 3.408804 2.157672 5.297542 1.088459 14 H 4.716706 2.156045 3.406411 5.926783 2.160033 15 S 2.409610 4.013524 4.490477 2.938999 5.334068 16 O 3.615245 4.179227 3.546276 2.086188 4.676609 17 O 3.142018 5.050170 5.470951 3.103160 6.399085 18 H 5.009316 4.599732 2.679857 1.804674 4.062927 19 H 1.758478 3.070949 4.227193 2.942545 4.758441 11 12 13 14 15 11 C 0.000000 12 H 3.406621 0.000000 13 H 2.160852 2.483026 0.000000 14 H 1.089243 4.305102 2.487831 0.000000 15 S 5.136618 5.097546 6.381408 6.087594 0.000000 16 O 4.927348 3.860989 5.607813 5.977980 1.683165 17 O 6.221161 5.993286 7.449223 7.177936 1.464828 18 H 4.845090 2.445736 4.751398 5.913642 3.569792 19 H 4.291478 5.042641 5.820326 5.137006 2.434765 16 17 18 19 16 O 0.000000 17 O 2.573791 0.000000 18 H 1.995460 4.203472 0.000000 19 H 3.293150 2.576479 4.305703 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 -0.737581 -1.269019 -0.343387 2 6 0 0.605285 -0.665163 -0.156838 3 6 0 0.778558 0.731013 -0.219486 4 6 0 -0.427523 1.615368 -0.363784 5 1 0 1.603216 -2.568979 0.102492 6 1 0 -0.787661 -2.306802 0.036726 7 6 0 1.726092 -1.489104 0.044054 8 6 0 2.060061 1.284642 -0.101749 9 1 0 -0.853297 1.587165 -1.385334 10 6 0 3.169595 0.456839 0.078818 11 6 0 2.999619 -0.930091 0.158579 12 1 0 2.192048 2.365088 -0.149148 13 1 0 4.164711 0.889750 0.162941 14 1 0 3.864048 -1.575522 0.309016 15 16 0 -2.092080 -0.327389 0.468747 16 8 0 -1.417827 1.210259 0.587336 17 8 0 -3.151705 -0.319861 -0.542618 18 1 0 -0.233621 2.670373 -0.081682 19 1 0 -0.964546 -1.352938 -1.429937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4247784 0.6883577 0.5671231 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 341.0899879706 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 -0.000214 0.000478 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) = -0.789573503749E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.000739095 0.000040955 -0.000239727 2 6 -0.000106305 -0.000136274 -0.000042910 3 6 -0.000013157 0.000171833 -0.000009460 4 6 0.000228544 0.000330822 -0.000112364 5 1 -0.000001747 0.000024579 0.000001832 6 1 -0.000005996 0.000034607 -0.000108537 7 6 0.000009893 -0.000049395 0.000003609 8 6 0.000025120 -0.000020310 0.000035080 9 1 -0.000123724 -0.000027334 0.000060130 10 6 0.000046815 -0.000021160 0.000011408 11 6 -0.000037747 0.000036589 0.000012566 12 1 0.000000371 -0.000008902 0.000011355 13 1 -0.000004906 -0.000012685 0.000007388 14 1 -0.000001589 0.000002915 -0.000010947 15 16 -0.000727740 0.001422867 0.000625766 16 8 0.000037149 -0.001665246 0.000010534 17 8 -0.000093753 0.000001566 -0.000100466 18 1 0.000042349 -0.000050614 -0.000148082 19 1 -0.000012671 -0.000074811 -0.000007176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665246 RMS 0.000341741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001351400 RMS 0.000164168 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 12 13 14 15 16 17 18 19 20 21 22 DE= -2.37D-05 DEPred=-8.25D-06 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D+00 3.1249D-01 Trust test= 2.87D+00 RLast= 1.04D-01 DXMaxT set to 3.00D+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 --- 0.00102 0.00639 0.01266 0.01877 0.01975 Eigenvalues --- 0.02021 0.02110 0.02151 0.02169 0.02199 Eigenvalues --- 0.02309 0.04634 0.05391 0.07334 0.07412 Eigenvalues --- 0.07890 0.10923 0.11892 0.12125 0.13249 Eigenvalues --- 0.13960 0.15911 0.16008 0.16025 0.16031 Eigenvalues --- 0.19762 0.21999 0.22240 0.23058 0.24175 Eigenvalues --- 0.24412 0.29786 0.33682 0.33702 0.33723 Eigenvalues --- 0.33767 0.36745 0.37203 0.37892 0.38861 Eigenvalues --- 0.39679 0.40606 0.42123 0.42910 0.43056 Eigenvalues --- 0.44859 0.47871 0.48565 0.55485 0.60346 Eigenvalues --- 0.60884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.38307740D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15990 -2.06755 0.70321 0.53350 -0.32905 Iteration 1 RMS(Cart)= 0.00660381 RMS(Int)= 0.00002860 Iteration 2 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80466 -0.00015 -0.00067 -0.00011 -0.00078 2.80387 R2 2.09068 -0.00007 -0.00086 -0.00002 -0.00089 2.08979 R3 3.47468 0.00068 0.00314 0.00051 0.00365 3.47832 R4 2.10359 0.00002 0.00061 -0.00047 0.00014 2.10373 R5 2.66126 0.00006 0.00025 0.00007 0.00032 2.66158 R6 2.65602 0.00000 0.00006 -0.00011 -0.00005 2.65597 R7 2.83933 0.00005 0.00054 -0.00036 0.00018 2.83951 R8 2.64738 0.00000 -0.00023 0.00019 -0.00005 2.64733 R9 2.09209 -0.00001 0.00006 -0.00010 -0.00004 2.09205 R10 2.70531 0.00041 0.00048 0.00055 0.00103 2.70634 R11 2.09599 -0.00010 -0.00023 -0.00020 -0.00043 2.09557 R12 2.05680 -0.00002 -0.00009 0.00001 -0.00008 2.05672 R13 2.63715 0.00000 -0.00013 0.00008 -0.00004 2.63711 R14 2.63813 0.00002 -0.00004 0.00005 0.00001 2.63814 R15 2.05887 -0.00001 -0.00016 0.00011 -0.00006 2.05882 R16 2.64482 -0.00004 0.00017 -0.00014 0.00003 2.64486 R17 2.05689 -0.00001 -0.00002 -0.00002 -0.00004 2.05685 R18 2.05837 0.00000 -0.00002 0.00002 0.00000 2.05837 R19 3.18072 -0.00135 -0.00614 -0.00051 -0.00665 3.17407 R20 2.76812 0.00012 -0.00005 0.00017 0.00012 2.76824 A1 1.95997 0.00003 0.00170 0.00021 0.00191 1.96188 A2 1.98520 -0.00018 -0.00260 -0.00067 -0.00327 1.98193 A3 1.91542 0.00010 -0.00013 0.00108 0.00096 1.91637 A4 1.87054 0.00012 0.00177 -0.00014 0.00164 1.87218 A5 1.82907 -0.00007 -0.00051 -0.00002 -0.00053 1.82855 A6 1.89603 0.00001 -0.00009 -0.00046 -0.00055 1.89548 A7 2.10494 0.00000 -0.00109 -0.00005 -0.00115 2.10379 A8 2.09552 -0.00001 0.00099 0.00009 0.00108 2.09660 A9 2.08223 0.00001 0.00014 -0.00003 0.00011 2.08233 A10 2.08178 -0.00007 -0.00116 0.00000 -0.00116 2.08061 A11 2.09509 -0.00002 0.00016 -0.00008 0.00008 2.09517 A12 2.10569 0.00010 0.00099 0.00007 0.00106 2.10675 A13 1.96312 0.00012 -0.00027 0.00089 0.00062 1.96374 A14 1.90172 0.00003 -0.00014 -0.00038 -0.00053 1.90118 A15 1.97697 -0.00003 -0.00041 0.00080 0.00039 1.97736 A16 1.91750 -0.00012 -0.00056 -0.00055 -0.00110 1.91640 A17 1.90303 -0.00007 0.00024 -0.00038 -0.00015 1.90288 A18 1.79376 0.00006 0.00126 -0.00056 0.00070 1.79446 A19 2.09356 0.00002 -0.00009 0.00010 0.00001 2.09356 A20 2.09975 -0.00001 -0.00034 0.00009 -0.00025 2.09950 A21 2.08984 0.00000 0.00043 -0.00018 0.00025 2.09009 A22 2.09851 0.00001 -0.00030 0.00007 -0.00022 2.09828 A23 2.09331 -0.00001 -0.00011 0.00015 0.00004 2.09335 A24 2.09137 0.00000 0.00041 -0.00023 0.00018 2.09155 A25 2.09261 0.00001 0.00018 -0.00007 0.00011 2.09272 A26 2.09529 0.00000 0.00031 -0.00018 0.00013 2.09541 A27 2.09528 -0.00001 -0.00049 0.00025 -0.00024 2.09503 A28 2.09799 0.00002 0.00015 0.00003 0.00018 2.09817 A29 2.09232 -0.00001 0.00030 -0.00020 0.00010 2.09242 A30 2.09287 -0.00001 -0.00045 0.00016 -0.00028 2.09259 A31 1.77610 0.00015 -0.00049 0.00033 -0.00017 1.77593 A32 1.80345 -0.00006 -0.00159 0.00026 -0.00133 1.80212 A33 1.91105 -0.00009 0.00099 0.00034 0.00132 1.91237 A34 2.08152 0.00010 0.00339 -0.00047 0.00292 2.08445 D1 -2.82861 0.00000 -0.00898 -0.00012 -0.00909 -2.83770 D2 0.34710 -0.00002 -0.01007 -0.00045 -0.01051 0.33659 D3 -0.70034 0.00004 -0.00729 -0.00065 -0.00792 -0.70826 D4 2.47537 0.00002 -0.00837 -0.00098 -0.00934 2.46603 D5 1.42762 0.00000 -0.00930 -0.00090 -0.01020 1.41742 D6 -1.67986 -0.00002 -0.01039 -0.00123 -0.01162 -1.69148 D7 0.40089 0.00004 0.01281 0.00067 0.01349 0.41438 D8 2.38284 -0.00003 0.01318 0.00124 0.01442 2.39726 D9 2.57796 0.00004 0.01456 0.00038 0.01494 2.59290 D10 -1.72328 -0.00002 0.01493 0.00095 0.01587 -1.70741 D11 -1.73777 0.00003 0.01480 0.00007 0.01488 -1.72289 D12 0.24418 -0.00004 0.01517 0.00064 0.01581 0.25999 D13 0.08804 -0.00001 -0.00114 -0.00012 -0.00125 0.08679 D14 -3.09145 -0.00002 -0.00151 -0.00053 -0.00203 -3.09348 D15 -3.08741 0.00000 -0.00004 0.00021 0.00018 -3.08724 D16 0.01629 -0.00001 -0.00041 -0.00019 -0.00060 0.01569 D17 -0.04258 0.00001 0.00084 0.00029 0.00114 -0.04144 D18 3.09004 0.00002 0.00068 0.00101 0.00169 3.09173 D19 3.13269 0.00000 -0.00020 -0.00004 -0.00024 3.13245 D20 -0.01788 0.00000 -0.00036 0.00068 0.00031 -0.01757 D21 -1.29626 0.00003 0.00343 0.00138 0.00481 -1.29146 D22 0.83430 -0.00002 0.00244 0.00101 0.00344 0.83774 D23 2.81909 0.00005 0.00366 0.00053 0.00419 2.82328 D24 1.88346 0.00004 0.00382 0.00179 0.00561 1.88906 D25 -2.26916 -0.00001 0.00283 0.00142 0.00425 -2.26492 D26 -0.28437 0.00007 0.00405 0.00094 0.00499 -0.27938 D27 -0.00074 0.00000 0.00086 -0.00047 0.00039 -0.00035 D28 -3.14020 0.00001 0.00030 0.00065 0.00095 -3.13925 D29 3.10243 -0.00001 0.00045 -0.00089 -0.00045 3.10198 D30 -0.03702 0.00000 -0.00012 0.00024 0.00011 -0.03691 D31 -1.10820 -0.00002 0.00469 -0.00058 0.00410 -1.10411 D32 1.04972 0.00007 0.00389 -0.00008 0.00380 1.05353 D33 3.07335 -0.00003 0.00456 -0.00104 0.00352 3.07687 D34 0.00391 0.00000 0.00069 -0.00050 0.00020 0.00411 D35 -3.13608 0.00000 0.00062 -0.00053 0.00009 -3.13599 D36 3.13655 0.00001 0.00053 0.00022 0.00075 3.13729 D37 -0.00345 0.00001 0.00046 0.00018 0.00064 -0.00281 D38 -0.01337 0.00000 -0.00054 0.00066 0.00012 -0.01325 D39 3.13410 0.00001 -0.00060 0.00078 0.00018 3.13428 D40 3.12608 -0.00001 0.00003 -0.00046 -0.00044 3.12565 D41 -0.00963 0.00000 -0.00004 -0.00034 -0.00038 -0.01001 D42 0.01181 -0.00001 -0.00024 -0.00017 -0.00041 0.01140 D43 -3.13138 0.00000 -0.00017 -0.00014 -0.00031 -3.13169 D44 -3.13566 -0.00001 -0.00017 -0.00029 -0.00047 -3.13613 D45 0.00433 -0.00001 -0.00011 -0.00026 -0.00036 0.00397 D46 0.47948 -0.00007 -0.01159 -0.00019 -0.01179 0.46769 D47 -1.42080 -0.00004 -0.00993 -0.00074 -0.01068 -1.43148 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.037974 0.001800 NO RMS Displacement 0.006610 0.001200 NO Predicted change in Energy=-2.341904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.257423 -0.089942 -0.209833 2 6 0 -5.550264 1.204936 -0.052615 3 6 0 -6.263676 2.418833 -0.087616 4 6 0 -7.763479 2.385752 -0.173178 5 1 0 -3.591884 0.300210 0.130697 6 1 0 -5.650480 -0.946618 0.137546 7 6 0 -4.152699 1.232236 0.093789 8 6 0 -5.579061 3.637628 0.003976 9 1 0 -8.124437 2.099065 -1.179715 10 6 0 -4.188879 3.654948 0.130591 11 6 0 -3.477859 2.450512 0.182182 12 1 0 -6.132804 4.575555 -0.021071 13 1 0 -3.659056 4.603567 0.194682 14 1 0 -2.394079 2.464043 0.290282 15 16 0 -7.865983 -0.162663 0.681928 16 8 0 -8.264283 1.464624 0.802387 17 8 0 -8.755160 -0.815437 -0.282001 18 1 0 -8.240832 3.341744 0.123353 19 1 0 -6.440430 -0.291030 -1.289363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483745 0.000000 3 C 2.511758 1.408449 0.000000 4 C 2.898035 2.511411 1.502606 0.000000 5 H 2.715378 2.165037 3.416826 4.673760 0.000000 6 H 1.105869 2.162265 3.428261 3.958031 2.406750 7 C 2.504037 1.405477 2.428404 3.799948 1.088370 8 C 3.794820 2.433520 1.400909 2.523937 3.886296 9 H 3.036142 2.948930 2.181138 1.107067 5.049465 10 C 4.291731 2.808824 2.424949 3.805378 3.407443 11 C 3.785968 2.429291 2.799031 4.300816 2.153939 12 H 4.670976 3.420734 2.161713 2.734497 4.975730 13 H 5.379979 3.897245 3.411276 4.679777 4.304358 14 H 4.658152 3.415323 3.888269 5.389933 2.478382 15 S 1.840650 2.787909 3.134280 2.690007 4.334286 16 O 2.732902 2.857335 2.388524 1.432134 4.861928 17 O 2.601969 3.795508 4.087271 3.353042 5.298529 18 H 3.977611 3.440359 2.192126 1.108926 5.555512 19 H 1.113245 2.135382 2.969646 3.187710 3.237337 6 7 8 9 10 6 H 0.000000 7 C 2.644365 0.000000 8 C 4.586747 2.797943 0.000000 9 H 4.139061 4.260036 3.201130 0.000000 10 C 4.828119 2.423261 1.396044 4.430157 0.000000 11 C 4.032712 1.395500 2.419928 4.854788 1.399598 12 H 5.545466 3.887388 1.089480 3.382611 2.156239 13 H 5.896914 3.408774 2.157737 5.301050 1.088439 14 H 4.718059 2.156085 3.406374 5.927149 2.159875 15 S 2.412341 4.010004 4.486852 2.940736 5.329092 16 O 3.617743 4.178664 3.545394 2.085857 4.675227 17 O 3.135644 5.051418 5.477150 3.114165 6.403553 18 H 5.010008 4.600405 2.680825 1.804379 4.064047 19 H 1.757808 3.076876 4.224812 2.925826 4.759884 11 12 13 14 15 11 C 0.000000 12 H 3.406736 0.000000 13 H 2.160703 2.483297 0.000000 14 H 1.089242 4.305054 2.487342 0.000000 15 S 5.131673 5.093999 6.375939 6.082328 0.000000 16 O 4.926103 3.859945 5.606281 5.976653 1.679648 17 O 6.223487 6.000636 7.454067 7.179544 1.464892 18 H 4.845996 2.446821 4.752890 5.914622 3.568388 19 H 4.296316 5.038536 5.821986 5.143799 2.436117 16 17 18 19 16 O 0.000000 17 O 2.572068 0.000000 18 H 1.996301 4.208444 0.000000 19 H 3.283927 2.578324 4.293514 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 -0.737879 -1.266061 -0.352376 2 6 0 0.605243 -0.664985 -0.162036 3 6 0 0.779529 0.731326 -0.222591 4 6 0 -0.426671 1.615162 -0.370036 5 1 0 1.600953 -2.569663 0.099022 6 1 0 -0.790026 -2.307102 0.017028 7 6 0 1.724763 -1.489864 0.041964 8 6 0 2.060756 1.284253 -0.098991 9 1 0 -0.852412 1.584423 -1.391504 10 6 0 3.169036 0.455496 0.084901 11 6 0 2.998036 -0.931477 0.161963 12 1 0 2.193353 2.364701 -0.143888 13 1 0 4.164095 0.887534 0.173786 14 1 0 3.861738 -1.577337 0.314708 15 16 0 -2.088285 -0.325471 0.472055 16 8 0 -1.418017 1.210778 0.581129 17 8 0 -3.157036 -0.324547 -0.529782 18 1 0 -0.233663 2.670758 -0.090423 19 1 0 -0.967926 -1.338733 -1.439166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257377 0.6884922 0.5672591 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 341.1019548828 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 -0.000122 0.000114 Ang= 0.02 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) = -0.789667502135E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213614 0.000077709 -0.000244285 2 6 -0.000017448 -0.000041409 0.000001090 3 6 -0.000105161 0.000087083 -0.000009273 4 6 0.000315585 0.000240480 -0.000150674 5 1 0.000012433 0.000011761 -0.000014823 6 1 0.000007092 -0.000010091 0.000004061 7 6 -0.000035342 -0.000029829 0.000024730 8 6 -0.000033649 -0.000068269 0.000055861 9 1 -0.000071670 -0.000008790 0.000045446 10 6 0.000048013 -0.000026740 -0.000004940 11 6 -0.000010503 0.000059201 0.000003853 12 1 0.000001842 0.000002404 -0.000010889 13 1 -0.000015217 0.000008410 0.000002121 14 1 0.000009619 -0.000014648 -0.000005779 15 16 -0.000109830 0.000175737 0.000161537 16 8 -0.000154856 -0.000349770 0.000152029 17 8 -0.000054610 -0.000000529 -0.000041230 18 1 0.000011093 -0.000038925 -0.000066572 19 1 -0.000011006 -0.000073784 0.000097736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349770 RMS 0.000102908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276919 RMS 0.000046539 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -9.40D-06 DEPred=-2.34D-06 R= 4.01D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 5.0454D+00 1.4863D-01 Trust test= 4.01D+00 RLast= 4.95D-02 DXMaxT set to 3.00D+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 --- 0.00107 0.00668 0.01319 0.01881 0.01978 Eigenvalues --- 0.02021 0.02127 0.02151 0.02165 0.02200 Eigenvalues --- 0.02307 0.05287 0.05839 0.07160 0.07437 Eigenvalues --- 0.07803 0.10684 0.11249 0.12112 0.12704 Eigenvalues --- 0.13979 0.15838 0.16002 0.16020 0.16035 Eigenvalues --- 0.19746 0.19984 0.22001 0.22357 0.23076 Eigenvalues --- 0.24362 0.25611 0.32899 0.33686 0.33705 Eigenvalues --- 0.33747 0.33822 0.37047 0.37258 0.37793 Eigenvalues --- 0.38953 0.40275 0.41011 0.42469 0.43419 Eigenvalues --- 0.45076 0.46914 0.48551 0.50113 0.59083 Eigenvalues --- 0.60738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.52519609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39503 -0.40339 -0.60303 1.06648 -0.45510 Iteration 1 RMS(Cart)= 0.00096702 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80387 -0.00002 -0.00012 -0.00005 -0.00018 2.80369 R2 2.08979 0.00001 -0.00022 0.00011 -0.00010 2.08969 R3 3.47832 0.00020 0.00056 0.00041 0.00096 3.47929 R4 2.10373 -0.00008 -0.00004 -0.00022 -0.00026 2.10347 R5 2.66158 0.00005 0.00009 0.00001 0.00010 2.66168 R6 2.65597 -0.00001 0.00006 -0.00005 0.00001 2.65598 R7 2.83951 -0.00010 -0.00017 -0.00027 -0.00043 2.83908 R8 2.64733 -0.00005 -0.00015 0.00004 -0.00011 2.64722 R9 2.09205 -0.00002 -0.00010 0.00005 -0.00005 2.09200 R10 2.70634 0.00028 0.00073 0.00020 0.00094 2.70728 R11 2.09557 -0.00006 -0.00036 0.00006 -0.00030 2.09527 R12 2.05672 0.00000 -0.00006 0.00004 -0.00003 2.05670 R13 2.63711 0.00002 0.00004 0.00003 0.00008 2.63719 R14 2.63814 0.00001 0.00005 0.00000 0.00005 2.63820 R15 2.05882 0.00000 0.00000 0.00002 0.00002 2.05884 R16 2.64486 -0.00003 -0.00007 0.00000 -0.00008 2.64478 R17 2.05685 0.00000 -0.00002 0.00001 -0.00001 2.05684 R18 2.05837 0.00001 0.00002 0.00002 0.00003 2.05840 R19 3.17407 -0.00016 -0.00106 -0.00014 -0.00119 3.17288 R20 2.76824 0.00006 0.00012 0.00002 0.00015 2.76839 A1 1.96188 0.00002 0.00016 -0.00005 0.00012 1.96200 A2 1.98193 -0.00006 -0.00068 0.00010 -0.00063 1.98130 A3 1.91637 0.00008 0.00057 0.00050 0.00109 1.91746 A4 1.87218 0.00001 0.00050 -0.00040 0.00012 1.87230 A5 1.82855 -0.00003 -0.00047 0.00011 -0.00037 1.82818 A6 1.89548 -0.00002 -0.00007 -0.00029 -0.00034 1.89514 A7 2.10379 0.00002 0.00024 -0.00001 0.00019 2.10398 A8 2.09660 -0.00001 -0.00017 0.00005 -0.00010 2.09650 A9 2.08233 -0.00001 -0.00004 -0.00003 -0.00007 2.08227 A10 2.08061 0.00001 -0.00031 0.00022 -0.00010 2.08051 A11 2.09517 -0.00001 0.00001 -0.00002 -0.00001 2.09515 A12 2.10675 0.00000 0.00028 -0.00020 0.00010 2.10684 A13 1.96374 0.00007 0.00095 -0.00002 0.00093 1.96467 A14 1.90118 0.00000 -0.00027 0.00006 -0.00021 1.90098 A15 1.97736 0.00001 0.00019 0.00015 0.00034 1.97770 A16 1.91640 -0.00005 -0.00078 -0.00006 -0.00085 1.91555 A17 1.90288 -0.00004 -0.00078 0.00015 -0.00063 1.90225 A18 1.79446 0.00001 0.00061 -0.00031 0.00030 1.79476 A19 2.09356 0.00001 0.00016 -0.00005 0.00011 2.09367 A20 2.09950 0.00001 -0.00001 0.00007 0.00005 2.09955 A21 2.09009 -0.00002 -0.00014 -0.00002 -0.00016 2.08993 A22 2.09828 0.00002 0.00006 0.00004 0.00010 2.09838 A23 2.09335 -0.00001 -0.00005 0.00003 -0.00002 2.09333 A24 2.09155 -0.00001 -0.00001 -0.00007 -0.00008 2.09147 A25 2.09272 0.00000 -0.00003 -0.00003 -0.00006 2.09266 A26 2.09541 -0.00002 -0.00002 -0.00008 -0.00010 2.09531 A27 2.09503 0.00002 0.00005 0.00011 0.00016 2.09519 A28 2.09817 0.00000 0.00003 -0.00003 0.00000 2.09817 A29 2.09242 -0.00001 -0.00004 -0.00007 -0.00011 2.09231 A30 2.09259 0.00002 0.00001 0.00010 0.00011 2.09270 A31 1.77593 0.00004 0.00033 0.00006 0.00035 1.77628 A32 1.80212 -0.00001 -0.00029 -0.00004 -0.00033 1.80179 A33 1.91237 -0.00001 -0.00049 0.00012 -0.00035 1.91202 A34 2.08445 -0.00002 0.00002 -0.00004 -0.00005 2.08440 D1 -2.83770 0.00001 -0.00090 0.00115 0.00026 -2.83744 D2 0.33659 0.00001 -0.00172 0.00110 -0.00062 0.33596 D3 -0.70826 -0.00001 -0.00063 0.00066 0.00003 -0.70823 D4 2.46603 -0.00001 -0.00146 0.00061 -0.00085 2.46518 D5 1.41742 -0.00002 -0.00077 0.00072 -0.00005 1.41737 D6 -1.69148 -0.00002 -0.00159 0.00067 -0.00093 -1.69241 D7 0.41438 0.00000 0.00130 -0.00051 0.00079 0.41516 D8 2.39726 -0.00001 0.00079 -0.00036 0.00042 2.39767 D9 2.59290 -0.00001 0.00141 -0.00080 0.00060 2.59350 D10 -1.70741 -0.00002 0.00089 -0.00066 0.00023 -1.70718 D11 -1.72289 -0.00005 0.00107 -0.00101 0.00007 -1.72283 D12 0.25999 -0.00005 0.00056 -0.00087 -0.00030 0.25968 D13 0.08679 -0.00001 -0.00060 -0.00039 -0.00100 0.08578 D14 -3.09348 -0.00001 -0.00130 -0.00018 -0.00149 -3.09496 D15 -3.08724 -0.00001 0.00022 -0.00034 -0.00013 -3.08737 D16 0.01569 -0.00001 -0.00048 -0.00012 -0.00061 0.01507 D17 -0.04144 0.00001 0.00095 0.00042 0.00137 -0.04007 D18 3.09173 0.00000 0.00096 0.00004 0.00101 3.09274 D19 3.13245 0.00001 0.00012 0.00037 0.00049 3.13294 D20 -0.01757 0.00000 0.00014 -0.00001 0.00014 -0.01744 D21 -1.29146 0.00003 0.00162 0.00011 0.00172 -1.28974 D22 0.83774 0.00001 0.00107 0.00006 0.00112 0.83886 D23 2.82328 0.00003 0.00176 -0.00020 0.00156 2.82484 D24 1.88906 0.00003 0.00233 -0.00011 0.00221 1.89128 D25 -2.26492 0.00001 0.00179 -0.00016 0.00161 -2.26331 D26 -0.27938 0.00003 0.00247 -0.00042 0.00205 -0.27733 D27 -0.00035 0.00001 0.00046 0.00019 0.00065 0.00030 D28 -3.13925 0.00000 0.00036 -0.00022 0.00014 -3.13911 D29 3.10198 0.00001 -0.00026 0.00041 0.00016 3.10214 D30 -0.03691 0.00000 -0.00037 0.00001 -0.00036 -0.03727 D31 -1.10411 0.00001 0.00001 0.00007 0.00009 -1.10402 D32 1.05353 0.00006 0.00051 0.00005 0.00056 1.05409 D33 3.07687 -0.00001 -0.00040 0.00003 -0.00037 3.07650 D34 0.00411 0.00000 0.00023 0.00008 0.00030 0.00441 D35 -3.13599 0.00001 0.00021 0.00014 0.00035 -3.13564 D36 3.13729 -0.00001 0.00025 -0.00030 -0.00005 3.13724 D37 -0.00281 0.00000 0.00023 -0.00023 0.00000 -0.00281 D38 -0.01325 0.00000 -0.00010 -0.00012 -0.00021 -0.01346 D39 3.13428 0.00000 -0.00012 -0.00010 -0.00022 3.13406 D40 3.12565 0.00001 0.00001 0.00029 0.00030 3.12595 D41 -0.01001 0.00001 -0.00001 0.00031 0.00030 -0.00972 D42 0.01140 0.00000 -0.00025 -0.00001 -0.00027 0.01113 D43 -3.13169 -0.00001 -0.00023 -0.00008 -0.00031 -3.13200 D44 -3.13613 0.00000 -0.00022 -0.00003 -0.00026 -3.13639 D45 0.00397 0.00000 -0.00021 -0.00010 -0.00031 0.00366 D46 0.46769 -0.00004 -0.00116 0.00018 -0.00099 0.46670 D47 -1.43148 -0.00004 -0.00081 0.00015 -0.00066 -1.43214 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004398 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-3.909832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.257238 -0.089927 -0.210189 2 6 0 -5.550220 1.204981 -0.053504 3 6 0 -6.263620 2.418954 -0.088178 4 6 0 -7.763166 2.385798 -0.174171 5 1 0 -3.591690 0.300351 0.129378 6 1 0 -5.650210 -0.946500 0.137121 7 6 0 -4.152677 1.232286 0.093160 8 6 0 -5.579070 3.637618 0.004726 9 1 0 -8.124767 2.097917 -1.180105 10 6 0 -4.188878 3.654972 0.131553 11 6 0 -3.477840 2.450557 0.182292 12 1 0 -6.132807 4.575571 -0.019943 13 1 0 -3.659254 4.603641 0.196447 14 1 0 -2.394028 2.463930 0.290259 15 16 0 -7.865589 -0.161708 0.683078 16 8 0 -8.264157 1.464954 0.802293 17 8 0 -8.755284 -0.815133 -0.280049 18 1 0 -8.240877 3.341841 0.121026 19 1 0 -6.441396 -0.292140 -1.289171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483648 0.000000 3 C 2.511855 1.408500 0.000000 4 C 2.897988 2.511179 1.502376 0.000000 5 H 2.715285 2.165096 3.416873 4.673590 0.000000 6 H 1.105814 2.162222 3.428311 3.957992 2.406700 7 C 2.503887 1.405483 2.428404 3.799696 1.088357 8 C 3.794825 2.433506 1.400851 2.523754 3.886202 9 H 3.035632 2.948704 2.181567 1.107038 5.049235 10 C 4.291756 2.808906 2.424990 3.805234 3.407362 11 C 3.785916 2.429366 2.799058 4.300614 2.153868 12 H 4.671033 3.420733 2.161658 2.734403 4.975648 13 H 5.380005 3.897322 3.411245 4.679560 4.304342 14 H 4.658007 3.415359 3.888313 5.389753 2.478175 15 S 1.841160 2.787710 3.133841 2.689824 4.334316 16 O 2.733221 2.857521 2.388557 1.432629 4.862208 17 O 2.602122 3.795342 4.087117 3.352830 5.298551 18 H 3.977632 3.440387 2.192038 1.108767 5.555688 19 H 1.113106 2.135986 2.970525 3.187735 3.237924 6 7 8 9 10 6 H 0.000000 7 C 2.644172 0.000000 8 C 4.586582 2.797864 0.000000 9 H 4.138477 4.260050 3.202356 0.000000 10 C 4.827946 2.423260 1.396073 4.431263 0.000000 11 C 4.032521 1.395540 2.419878 4.855349 1.399559 12 H 5.545344 3.887321 1.089490 3.384177 2.156227 13 H 5.896735 3.408837 2.157695 5.302297 1.088433 14 H 4.717755 2.156071 3.406400 5.927673 2.159920 15 S 2.412856 4.009606 4.485890 2.940158 5.328173 16 O 3.618050 4.178669 3.544894 2.085658 4.674823 17 O 3.135725 5.051258 5.476900 3.113440 6.403383 18 H 5.010158 4.600476 2.680714 1.803820 4.064094 19 H 1.757404 3.077816 4.226201 2.925407 4.761511 11 12 13 14 15 11 C 0.000000 12 H 3.406675 0.000000 13 H 2.160759 2.483159 0.000000 14 H 1.089258 4.305080 2.487560 0.000000 15 S 5.130990 5.092993 6.374842 6.081633 0.000000 16 O 4.925916 3.859360 5.605670 5.976499 1.679017 17 O 6.223336 6.000394 7.453837 7.179351 1.464970 18 H 4.846097 2.446614 4.752799 5.914812 3.568136 19 H 4.297704 5.039918 5.823748 5.145067 2.436207 16 17 18 19 16 O 0.000000 17 O 2.571277 0.000000 18 H 1.996840 4.207839 0.000000 19 H 3.283909 2.577969 4.293320 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 -0.737753 -1.266381 -0.353043 2 6 0 0.605210 -0.665068 -0.163082 3 6 0 0.779408 0.731320 -0.223326 4 6 0 -0.426688 1.614805 -0.371374 5 1 0 1.601270 -2.569661 0.097739 6 1 0 -0.789710 -2.307389 0.016318 7 6 0 1.724764 -1.489805 0.041348 8 6 0 2.060387 1.284345 -0.098265 9 1 0 -0.853550 1.583451 -1.392325 10 6 0 3.168746 0.455731 0.086009 11 6 0 2.997933 -0.931272 0.162237 12 1 0 2.192887 2.364830 -0.142797 13 1 0 4.163594 0.888049 0.175806 14 1 0 3.861614 -1.577188 0.314982 15 16 0 -2.087675 -0.325250 0.472701 16 8 0 -1.418126 1.210708 0.580563 17 8 0 -3.157130 -0.324646 -0.528499 18 1 0 -0.234030 2.670655 -0.093113 19 1 0 -0.969265 -1.339288 -1.439363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256561 0.6885895 0.5673427 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 341.1068363339 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000020 -0.000026 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) = -0.789676499359E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.000061555 0.000062692 -0.000138378 2 6 0.000042910 -0.000038121 0.000012472 3 6 -0.000059984 0.000010131 0.000005840 4 6 0.000101015 0.000060885 -0.000053250 5 1 0.000003571 -0.000001426 -0.000002859 6 1 0.000009098 -0.000018458 0.000029310 7 6 -0.000022739 0.000007535 -0.000008856 8 6 -0.000005678 -0.000013330 0.000000497 9 1 -0.000007796 -0.000011228 0.000005809 10 6 0.000020092 -0.000020513 0.000001041 11 6 -0.000006678 0.000027032 0.000001435 12 1 0.000000393 0.000003008 0.000002114 13 1 -0.000004730 0.000004310 0.000003329 14 1 0.000001161 -0.000006228 0.000000615 15 16 -0.000029832 -0.000040655 0.000025176 16 8 -0.000072658 0.000012075 0.000064529 17 8 -0.000019821 -0.000013942 -0.000001958 18 1 -0.000007046 -0.000003686 0.000000443 19 1 -0.000002834 -0.000020078 0.000052691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138378 RMS 0.000035418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080386 RMS 0.000016196 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -9.00D-07 DEPred=-3.91D-07 R= 2.30D+00 Trust test= 2.30D+00 RLast= 6.33D-03 DXMaxT set to 3.00D+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 --- 0.00105 0.00639 0.01148 0.01868 0.01940 Eigenvalues --- 0.02021 0.02086 0.02152 0.02175 0.02198 Eigenvalues --- 0.02309 0.05206 0.05354 0.07126 0.07283 Eigenvalues --- 0.07883 0.09725 0.10938 0.11891 0.12742 Eigenvalues --- 0.13569 0.15859 0.16002 0.16020 0.16029 Eigenvalues --- 0.19478 0.21234 0.21998 0.22678 0.23056 Eigenvalues --- 0.24453 0.26803 0.31919 0.33682 0.33704 Eigenvalues --- 0.33744 0.33805 0.35837 0.37162 0.37704 Eigenvalues --- 0.38903 0.40256 0.41017 0.41990 0.42455 Eigenvalues --- 0.44540 0.46409 0.48451 0.49607 0.58452 Eigenvalues --- 0.60558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.59604095D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41017 -0.42036 -0.05625 0.17020 -0.10377 Iteration 1 RMS(Cart)= 0.00057291 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80369 -0.00001 -0.00004 -0.00003 -0.00008 2.80361 R2 2.08969 0.00003 0.00001 0.00008 0.00009 2.08977 R3 3.47929 0.00008 0.00017 0.00014 0.00031 3.47960 R4 2.10347 -0.00005 -0.00018 -0.00005 -0.00023 2.10323 R5 2.66168 0.00003 0.00003 0.00004 0.00007 2.66175 R6 2.65598 -0.00002 -0.00004 -0.00002 -0.00005 2.65592 R7 2.83908 -0.00003 -0.00021 -0.00001 -0.00021 2.83887 R8 2.64722 -0.00001 -0.00004 0.00001 -0.00003 2.64720 R9 2.09200 0.00000 -0.00004 0.00003 -0.00002 2.09198 R10 2.70728 0.00007 0.00029 0.00002 0.00032 2.70759 R11 2.09527 0.00000 -0.00009 0.00005 -0.00004 2.09522 R12 2.05670 0.00000 -0.00001 0.00001 0.00001 2.05670 R13 2.63719 0.00000 0.00006 -0.00001 0.00005 2.63724 R14 2.63820 0.00001 0.00004 0.00000 0.00004 2.63824 R15 2.05884 0.00000 0.00002 -0.00001 0.00002 2.05885 R16 2.64478 -0.00002 -0.00004 -0.00004 -0.00008 2.64470 R17 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R18 2.05840 0.00000 0.00002 -0.00001 0.00001 2.05841 R19 3.17288 0.00005 0.00011 -0.00003 0.00009 3.17297 R20 2.76839 0.00002 0.00002 0.00000 0.00002 2.76841 A1 1.96200 0.00000 0.00005 -0.00010 -0.00004 1.96196 A2 1.98130 0.00000 -0.00030 0.00011 -0.00021 1.98109 A3 1.91746 0.00003 0.00048 0.00010 0.00058 1.91804 A4 1.87230 -0.00001 -0.00005 -0.00017 -0.00020 1.87209 A5 1.82818 0.00000 -0.00011 0.00006 -0.00005 1.82813 A6 1.89514 -0.00001 -0.00007 -0.00001 -0.00008 1.89506 A7 2.10398 -0.00001 -0.00004 -0.00003 -0.00008 2.10390 A8 2.09650 0.00001 0.00005 0.00003 0.00009 2.09660 A9 2.08227 0.00000 -0.00001 0.00000 -0.00001 2.08226 A10 2.08051 0.00002 -0.00005 0.00009 0.00003 2.08054 A11 2.09515 -0.00001 -0.00001 -0.00003 -0.00004 2.09511 A12 2.10684 -0.00001 0.00005 -0.00005 0.00001 2.10686 A13 1.96467 0.00000 0.00038 -0.00012 0.00025 1.96492 A14 1.90098 0.00001 -0.00008 0.00008 -0.00001 1.90097 A15 1.97770 0.00001 0.00017 0.00001 0.00019 1.97789 A16 1.91555 -0.00001 -0.00026 -0.00002 -0.00027 1.91528 A17 1.90225 0.00000 -0.00024 0.00013 -0.00010 1.90215 A18 1.79476 -0.00002 -0.00002 -0.00009 -0.00011 1.79465 A19 2.09367 0.00000 0.00006 -0.00003 0.00004 2.09370 A20 2.09955 0.00001 0.00002 0.00002 0.00003 2.09959 A21 2.08993 -0.00001 -0.00008 0.00001 -0.00007 2.08987 A22 2.09838 0.00001 0.00004 0.00001 0.00005 2.09843 A23 2.09333 0.00000 0.00002 -0.00001 0.00001 2.09334 A24 2.09147 -0.00001 -0.00006 0.00000 -0.00006 2.09141 A25 2.09266 0.00000 -0.00002 0.00001 -0.00001 2.09265 A26 2.09531 -0.00001 -0.00008 0.00000 -0.00008 2.09523 A27 2.09519 0.00001 0.00010 -0.00001 0.00009 2.09528 A28 2.09817 0.00000 0.00000 -0.00001 -0.00001 2.09816 A29 2.09231 -0.00001 -0.00007 0.00000 -0.00008 2.09224 A30 2.09270 0.00001 0.00008 0.00001 0.00009 2.09279 A31 1.77628 0.00000 0.00011 0.00005 0.00012 1.77640 A32 1.80179 0.00001 0.00000 0.00002 0.00002 1.80181 A33 1.91202 0.00001 -0.00008 0.00006 -0.00001 1.91201 A34 2.08440 -0.00002 -0.00012 -0.00001 -0.00014 2.08425 D1 -2.83744 0.00001 -0.00042 0.00063 0.00021 -2.83723 D2 0.33596 0.00001 -0.00065 0.00055 -0.00009 0.33587 D3 -0.70823 0.00000 -0.00067 0.00042 -0.00025 -0.70847 D4 2.46518 0.00000 -0.00090 0.00034 -0.00055 2.46463 D5 1.41737 0.00000 -0.00062 0.00055 -0.00007 1.41730 D6 -1.69241 0.00000 -0.00085 0.00047 -0.00038 -1.69279 D7 0.41516 0.00000 0.00101 -0.00018 0.00083 0.41600 D8 2.39767 0.00001 0.00096 -0.00009 0.00087 2.39854 D9 2.59350 -0.00001 0.00083 -0.00035 0.00048 2.59398 D10 -1.70718 0.00000 0.00079 -0.00026 0.00052 -1.70666 D11 -1.72283 -0.00002 0.00065 -0.00037 0.00029 -1.72254 D12 0.25968 -0.00001 0.00061 -0.00028 0.00033 0.26001 D13 0.08578 0.00000 -0.00018 -0.00034 -0.00052 0.08527 D14 -3.09496 0.00000 -0.00038 -0.00018 -0.00056 -3.09552 D15 -3.08737 0.00000 0.00005 -0.00026 -0.00021 -3.08758 D16 0.01507 0.00000 -0.00015 -0.00010 -0.00025 0.01482 D17 -0.04007 0.00000 0.00040 0.00007 0.00048 -0.03959 D18 3.09274 0.00000 0.00027 0.00030 0.00058 3.09331 D19 3.13294 0.00000 0.00018 0.00000 0.00018 3.13311 D20 -0.01744 0.00000 0.00005 0.00022 0.00027 -0.01716 D21 -1.28974 0.00001 0.00075 0.00013 0.00088 -1.28885 D22 0.83886 0.00001 0.00062 0.00009 0.00070 0.83957 D23 2.82484 0.00000 0.00064 0.00004 0.00067 2.82551 D24 1.89128 0.00001 0.00096 -0.00003 0.00093 1.89220 D25 -2.26331 0.00001 0.00082 -0.00008 0.00074 -2.26256 D26 -0.27733 0.00000 0.00084 -0.00013 0.00071 -0.27662 D27 0.00030 0.00000 0.00015 -0.00012 0.00004 0.00034 D28 -3.13911 0.00000 0.00000 0.00015 0.00015 -3.13896 D29 3.10214 0.00000 -0.00005 0.00005 0.00000 3.10214 D30 -0.03727 0.00000 -0.00020 0.00032 0.00011 -0.03716 D31 -1.10402 0.00001 0.00012 0.00016 0.00028 -1.10373 D32 1.05409 0.00001 0.00037 0.00005 0.00042 1.05450 D33 3.07650 0.00000 -0.00002 0.00015 0.00013 3.07662 D34 0.00441 0.00000 0.00005 -0.00013 -0.00008 0.00433 D35 -3.13564 0.00000 0.00008 -0.00020 -0.00012 -3.13576 D36 3.13724 0.00000 -0.00008 0.00009 0.00002 3.13726 D37 -0.00281 0.00000 -0.00005 0.00003 -0.00002 -0.00283 D38 -0.01346 0.00000 -0.00005 0.00021 0.00016 -0.01331 D39 3.13406 0.00000 -0.00005 0.00023 0.00018 3.13424 D40 3.12595 0.00000 0.00010 -0.00006 0.00004 3.12599 D41 -0.00972 0.00000 0.00011 -0.00004 0.00006 -0.00965 D42 0.01113 0.00000 -0.00005 -0.00009 -0.00014 0.01100 D43 -3.13200 0.00000 -0.00008 -0.00002 -0.00010 -3.13210 D44 -3.13639 0.00000 -0.00006 -0.00010 -0.00016 -3.13654 D45 0.00366 0.00000 -0.00008 -0.00003 -0.00012 0.00355 D46 0.46670 -0.00001 -0.00085 -0.00006 -0.00091 0.46578 D47 -1.43214 -0.00003 -0.00087 -0.00012 -0.00099 -1.43312 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002949 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-8.201071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.257256 -0.089821 -0.210520 2 6 0 -5.550138 1.205004 -0.053987 3 6 0 -6.263586 2.418999 -0.088462 4 6 0 -7.763003 2.385868 -0.174747 5 1 0 -3.591559 0.300420 0.128599 6 1 0 -5.650217 -0.946425 0.136836 7 6 0 -4.152626 1.232325 0.092695 8 6 0 -5.579047 3.637612 0.004966 9 1 0 -8.124664 2.097424 -1.180490 10 6 0 -4.188857 3.654972 0.132072 11 6 0 -3.477808 2.450594 0.182377 12 1 0 -6.132769 4.575592 -0.019399 13 1 0 -3.659365 4.603677 0.197532 14 1 0 -2.394003 2.463861 0.290469 15 16 0 -7.865275 -0.161315 0.683702 16 8 0 -8.264286 1.465346 0.802117 17 8 0 -8.755356 -0.815619 -0.278489 18 1 0 -8.240916 3.341942 0.119933 19 1 0 -6.442037 -0.292492 -1.289183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483607 0.000000 3 C 2.511795 1.408538 0.000000 4 C 2.897859 2.511135 1.502264 0.000000 5 H 2.715369 2.165095 3.416901 4.673549 0.000000 6 H 1.105859 2.162193 3.428273 3.957920 2.406816 7 C 2.503893 1.405454 2.428408 3.799607 1.088361 8 C 3.794754 2.433494 1.400836 2.523653 3.886160 9 H 3.035143 2.948493 2.181639 1.107030 5.048958 10 C 4.291750 2.808922 2.425029 3.805166 3.407314 11 C 3.785949 2.429385 2.799091 4.300538 2.153852 12 H 4.670984 3.420748 2.161661 2.734353 4.975614 13 H 5.380006 3.897340 3.411243 4.679435 4.304343 14 H 4.658004 3.415341 3.888351 5.389682 2.478067 15 S 1.841323 2.787629 3.133634 2.689895 4.334280 16 O 2.733523 2.857848 2.388595 1.432797 4.862618 17 O 2.602288 3.795621 4.087515 3.353363 5.298684 18 H 3.977575 3.440500 2.192051 1.108745 5.555848 19 H 1.112984 2.136279 2.970818 3.187559 3.238344 6 7 8 9 10 6 H 0.000000 7 C 2.644178 0.000000 8 C 4.586486 2.797817 0.000000 9 H 4.138026 4.259869 3.202757 0.000000 10 C 4.827882 2.423238 1.396096 4.431631 0.000000 11 C 4.032514 1.395565 2.419854 4.855452 1.399517 12 H 5.545262 3.887283 1.089499 3.384833 2.156219 13 H 5.896678 3.408858 2.157670 5.302748 1.088434 14 H 4.717688 2.156049 3.406422 5.927772 2.159939 15 S 2.412871 4.009400 4.485462 2.940135 5.327700 16 O 3.618369 4.178915 3.544672 2.085604 4.674671 17 O 3.135521 5.051433 5.477276 3.114033 6.403722 18 H 5.010200 4.600581 2.680707 1.803729 4.064151 19 H 1.757310 3.078321 4.226735 2.924850 4.762275 11 12 13 14 15 11 C 0.000000 12 H 3.406633 0.000000 13 H 2.160778 2.483057 0.000000 14 H 1.089262 4.305090 2.487688 0.000000 15 S 5.130620 5.092564 6.374260 6.081200 0.000000 16 O 4.925969 3.859000 5.605349 5.976541 1.679064 17 O 6.223589 6.000853 7.454159 7.179520 1.464981 18 H 4.846195 2.446547 4.752747 5.914939 3.568158 19 H 4.298449 5.040460 5.824608 5.145810 2.436204 16 17 18 19 16 O 0.000000 17 O 2.571315 0.000000 18 H 1.996881 4.208171 0.000000 19 H 3.283918 2.578101 4.293098 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 -0.737741 -1.266328 -0.353578 2 6 0 0.605235 -0.665139 -0.163637 3 6 0 0.779404 0.731299 -0.223683 4 6 0 -0.426552 1.614715 -0.372152 5 1 0 1.601349 -2.569727 0.097014 6 1 0 -0.789746 -2.307362 0.015838 7 6 0 1.724753 -1.489840 0.040933 8 6 0 2.060310 1.284306 -0.097978 9 1 0 -0.853706 1.582941 -1.392959 10 6 0 3.168646 0.455709 0.086697 11 6 0 2.997874 -0.931281 0.162492 12 1 0 2.192831 2.364810 -0.142206 13 1 0 4.163382 0.888153 0.177150 14 1 0 3.861466 -1.577270 0.315458 15 16 0 -2.087345 -0.325141 0.472986 16 8 0 -1.418134 1.211069 0.580079 17 8 0 -3.157572 -0.324994 -0.527405 18 1 0 -0.234046 2.670705 -0.094409 19 1 0 -0.969928 -1.339226 -1.439630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255256 0.6886047 0.5673475 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 341.1044438012 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000013 0.000001 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) = -0.789677744959E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025890 0.000023190 -0.000051084 2 6 0.000025779 -0.000019496 -0.000001754 3 6 -0.000005984 0.000006029 0.000001982 4 6 -0.000006818 -0.000008772 0.000002795 5 1 -0.000000520 -0.000002981 -0.000003330 6 1 0.000004207 -0.000006548 0.000018776 7 6 -0.000009017 0.000005801 -0.000000531 8 6 -0.000001245 -0.000000535 0.000006823 9 1 0.000008523 -0.000006289 -0.000005102 10 6 0.000000001 -0.000003268 -0.000002547 11 6 0.000000976 0.000002403 -0.000000460 12 1 -0.000000044 -0.000000394 -0.000001122 13 1 0.000001014 0.000001239 0.000000711 14 1 -0.000000061 -0.000000070 -0.000000485 15 16 -0.000029421 -0.000033649 0.000006563 16 8 -0.000014331 0.000037516 0.000006682 17 8 -0.000001732 -0.000002817 0.000007493 18 1 -0.000000855 0.000007823 0.000005047 19 1 0.000003636 0.000000821 0.000009545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051084 RMS 0.000013109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042906 RMS 0.000006811 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.25D-07 DEPred=-8.20D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.32D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00111 0.00623 0.00963 0.01864 0.01955 Eigenvalues --- 0.02020 0.02103 0.02152 0.02197 0.02211 Eigenvalues --- 0.02310 0.04707 0.04916 0.06474 0.07230 Eigenvalues --- 0.07818 0.10621 0.11067 0.11795 0.12700 Eigenvalues --- 0.13264 0.15668 0.15998 0.16017 0.16031 Eigenvalues --- 0.19147 0.20871 0.21997 0.22368 0.22925 Eigenvalues --- 0.24347 0.25705 0.28902 0.33682 0.33700 Eigenvalues --- 0.33739 0.33785 0.35673 0.37098 0.37716 Eigenvalues --- 0.38819 0.39940 0.40942 0.42200 0.43452 Eigenvalues --- 0.44563 0.45866 0.48430 0.49287 0.58123 Eigenvalues --- 0.60447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.02729319D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30213 -0.29854 -0.02876 0.03460 -0.00944 Iteration 1 RMS(Cart)= 0.00020228 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80361 -0.00001 -0.00001 -0.00001 -0.00003 2.80359 R2 2.08977 0.00001 0.00004 0.00002 0.00006 2.08983 R3 3.47960 0.00004 0.00004 0.00010 0.00015 3.47974 R4 2.10323 -0.00001 -0.00008 -0.00001 -0.00008 2.10315 R5 2.66175 0.00001 0.00002 0.00001 0.00003 2.66178 R6 2.65592 -0.00001 -0.00002 -0.00001 -0.00003 2.65590 R7 2.83887 0.00001 -0.00007 0.00003 -0.00004 2.83883 R8 2.64720 0.00000 -0.00001 0.00001 0.00000 2.64719 R9 2.09198 0.00000 0.00000 0.00001 0.00001 2.09199 R10 2.70759 0.00000 0.00007 -0.00003 0.00004 2.70763 R11 2.09522 0.00001 0.00000 0.00002 0.00002 2.09524 R12 2.05670 0.00000 0.00001 0.00000 0.00001 2.05671 R13 2.63724 0.00000 0.00001 0.00000 0.00001 2.63725 R14 2.63824 0.00000 0.00001 0.00000 0.00001 2.63825 R15 2.05885 0.00000 0.00001 0.00000 0.00000 2.05886 R16 2.64470 0.00000 -0.00002 0.00001 -0.00002 2.64469 R17 2.05684 0.00000 0.00000 0.00000 0.00001 2.05685 R18 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R19 3.17297 0.00003 0.00014 -0.00003 0.00011 3.17308 R20 2.76841 0.00000 0.00000 -0.00001 -0.00001 2.76840 A1 1.96196 0.00000 -0.00003 -0.00006 -0.00008 1.96188 A2 1.98109 0.00001 -0.00003 0.00009 0.00006 1.98115 A3 1.91804 0.00000 0.00016 -0.00001 0.00014 1.91819 A4 1.87209 -0.00001 -0.00009 -0.00009 -0.00018 1.87191 A5 1.82813 0.00001 0.00000 0.00006 0.00006 1.82819 A6 1.89506 0.00000 -0.00001 0.00001 0.00000 1.89506 A7 2.10390 -0.00001 -0.00003 0.00003 0.00000 2.10390 A8 2.09660 0.00001 0.00003 -0.00002 0.00001 2.09660 A9 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A10 2.08054 0.00001 0.00002 0.00003 0.00005 2.08059 A11 2.09511 0.00000 -0.00001 0.00000 -0.00002 2.09509 A12 2.10686 0.00000 -0.00001 -0.00002 -0.00003 2.10683 A13 1.96492 -0.00001 0.00005 -0.00009 -0.00004 1.96488 A14 1.90097 0.00001 0.00001 0.00005 0.00006 1.90103 A15 1.97789 0.00000 0.00005 -0.00003 0.00001 1.97790 A16 1.91528 0.00000 -0.00005 0.00001 -0.00004 1.91524 A17 1.90215 0.00001 -0.00001 0.00006 0.00005 1.90220 A18 1.79465 -0.00001 -0.00006 0.00001 -0.00005 1.79460 A19 2.09370 0.00000 0.00001 -0.00002 -0.00001 2.09369 A20 2.09959 0.00000 0.00001 0.00001 0.00002 2.09961 A21 2.08987 0.00000 -0.00002 0.00001 -0.00001 2.08986 A22 2.09843 0.00000 0.00001 0.00000 0.00001 2.09844 A23 2.09334 0.00000 0.00001 0.00000 0.00000 2.09334 A24 2.09141 0.00000 -0.00002 0.00000 -0.00002 2.09140 A25 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A26 2.09523 0.00000 -0.00003 0.00001 -0.00002 2.09522 A27 2.09528 0.00000 0.00003 -0.00001 0.00002 2.09530 A28 2.09816 0.00000 -0.00001 0.00000 -0.00001 2.09815 A29 2.09224 0.00000 -0.00002 0.00001 -0.00001 2.09222 A30 2.09279 0.00000 0.00003 -0.00001 0.00002 2.09281 A31 1.77640 -0.00001 0.00003 0.00003 0.00005 1.77645 A32 1.80181 0.00001 0.00003 0.00001 0.00004 1.80185 A33 1.91201 0.00000 0.00000 0.00002 0.00002 1.91203 A34 2.08425 -0.00001 -0.00006 -0.00002 -0.00008 2.08417 D1 -2.83723 0.00001 0.00010 0.00046 0.00056 -2.83667 D2 0.33587 0.00001 0.00005 0.00045 0.00050 0.33637 D3 -0.70847 0.00000 -0.00006 0.00036 0.00030 -0.70817 D4 2.46463 0.00000 -0.00012 0.00035 0.00024 2.46486 D5 1.41730 0.00000 0.00002 0.00043 0.00044 1.41774 D6 -1.69279 0.00000 -0.00004 0.00042 0.00038 -1.69241 D7 0.41600 0.00000 0.00019 -0.00030 -0.00011 0.41588 D8 2.39854 0.00001 0.00021 -0.00027 -0.00006 2.39848 D9 2.59398 0.00000 0.00007 -0.00038 -0.00032 2.59367 D10 -1.70666 0.00000 0.00009 -0.00035 -0.00026 -1.70692 D11 -1.72254 0.00000 0.00002 -0.00035 -0.00033 -1.72287 D12 0.26001 0.00000 0.00004 -0.00032 -0.00028 0.25973 D13 0.08527 0.00000 -0.00012 -0.00019 -0.00030 0.08496 D14 -3.09552 0.00000 -0.00011 -0.00008 -0.00019 -3.09571 D15 -3.08758 0.00000 -0.00006 -0.00018 -0.00024 -3.08781 D16 0.01482 0.00000 -0.00005 -0.00007 -0.00013 0.01470 D17 -0.03959 0.00000 0.00011 0.00011 0.00022 -0.03937 D18 3.09331 0.00000 0.00012 0.00001 0.00013 3.09344 D19 3.13311 0.00000 0.00006 0.00010 0.00016 3.13327 D20 -0.01716 0.00000 0.00007 0.00000 0.00006 -0.01710 D21 -1.28885 0.00000 0.00019 0.00003 0.00022 -1.28863 D22 0.83957 0.00001 0.00017 0.00002 0.00019 0.83976 D23 2.82551 0.00000 0.00013 0.00004 0.00017 2.82568 D24 1.89220 0.00000 0.00018 -0.00007 0.00011 1.89231 D25 -2.26256 0.00001 0.00016 -0.00008 0.00008 -2.26248 D26 -0.27662 0.00000 0.00012 -0.00006 0.00006 -0.27656 D27 0.00034 0.00000 0.00000 0.00010 0.00010 0.00043 D28 -3.13896 0.00000 0.00002 -0.00002 -0.00001 -3.13896 D29 3.10214 0.00000 0.00001 0.00020 0.00021 3.10235 D30 -0.03716 0.00000 0.00003 0.00008 0.00011 -0.03705 D31 -1.10373 0.00000 0.00008 -0.00002 0.00006 -1.10367 D32 1.05450 0.00000 0.00011 -0.00009 0.00002 1.05453 D33 3.07662 0.00000 0.00005 0.00000 0.00004 3.07667 D34 0.00433 0.00000 -0.00003 0.00005 0.00003 0.00436 D35 -3.13576 0.00000 -0.00004 0.00007 0.00003 -3.13573 D36 3.13726 0.00000 -0.00002 -0.00005 -0.00007 3.13719 D37 -0.00283 0.00000 -0.00003 -0.00004 -0.00006 -0.00289 D38 -0.01331 0.00000 0.00004 -0.00005 -0.00001 -0.01331 D39 3.13424 0.00000 0.00005 -0.00006 -0.00002 3.13422 D40 3.12599 0.00000 0.00002 0.00007 0.00010 3.12609 D41 -0.00965 0.00000 0.00003 0.00006 0.00008 -0.00957 D42 0.01100 0.00000 -0.00003 -0.00003 -0.00005 0.01094 D43 -3.13210 0.00000 -0.00002 -0.00004 -0.00006 -3.13216 D44 -3.13654 0.00000 -0.00003 -0.00001 -0.00004 -3.13659 D45 0.00355 0.00000 -0.00002 -0.00002 -0.00005 0.00350 D46 0.46578 0.00000 -0.00022 0.00016 -0.00006 0.46573 D47 -1.43312 -0.00001 -0.00026 0.00013 -0.00013 -1.43325 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.800975D-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(1,6) 1.1059 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8413 -DE/DX = 0.0 ! ! R4 R(1,19) 1.113 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4055 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5023 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,9) 1.107 -DE/DX = 0.0 ! ! R10 R(4,16) 1.4328 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1087 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3956 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3961 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0884 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4122 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.5081 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.8959 -DE/DX = 0.0 ! ! A4 A(6,1,15) 107.2631 -DE/DX = 0.0 ! ! A5 A(6,1,19) 104.744 -DE/DX = 0.0 ! ! A6 A(15,1,19) 108.5788 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5449 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1261 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3047 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2063 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.0409 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.7141 -DE/DX = 0.0 ! ! A13 A(3,4,9) 112.5819 -DE/DX = 0.0 ! ! A14 A(3,4,16) 108.9177 -DE/DX = 0.0 ! ! A15 A(3,4,18) 113.3246 -DE/DX = 0.0 ! ! A16 A(9,4,16) 109.7375 -DE/DX = 0.0 ! ! A17 A(9,4,18) 108.985 -DE/DX = 0.0 ! ! A18 A(16,4,18) 102.826 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9603 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2974 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.7404 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2309 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.9397 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.8292 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9001 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0481 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0509 -DE/DX = 0.0 ! ! A28 A(7,11,10) 120.2156 -DE/DX = 0.0 ! ! A29 A(7,11,14) 119.8765 -DE/DX = 0.0 ! ! A30 A(10,11,14) 119.9079 -DE/DX = 0.0 ! ! A31 A(1,15,16) 101.7805 -DE/DX = 0.0 ! ! A32 A(1,15,17) 103.2361 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5499 -DE/DX = 0.0 ! ! A34 A(4,16,15) 119.4188 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.5613 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 19.2439 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -40.5926 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 141.2126 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 81.2053 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -96.9895 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 23.8348 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) 137.4262 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) 148.6243 -DE/DX = 0.0 ! ! D10 D(6,1,15,17) -97.7843 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -98.694 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) 14.8974 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 4.8854 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -177.3602 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -176.9051 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.8493 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) -2.2686 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) 177.2338 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.5142 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.9833 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -73.8458 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) 48.1036 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 161.8898 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 108.4153 -DE/DX = 0.0 ! ! D25 D(8,3,4,16) -129.6352 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -15.8491 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.0192 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.849 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 177.7393 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) -2.129 -DE/DX = 0.0 ! ! D31 D(3,4,16,15) -63.2392 -DE/DX = 0.0 ! ! D32 D(9,4,16,15) 60.4186 -DE/DX = 0.0 ! ! D33 D(18,4,16,15) 176.2775 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.2481 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.6659 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.7517 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1624 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.7623 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.5785 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.1061 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.5531 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.63 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.456 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7108 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.2032 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) 26.6875 -DE/DX = 0.0 ! ! D47 D(17,15,16,4) -82.112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.257256 -0.089821 -0.210520 2 6 0 -5.550138 1.205004 -0.053987 3 6 0 -6.263586 2.418999 -0.088462 4 6 0 -7.763003 2.385868 -0.174747 5 1 0 -3.591559 0.300420 0.128599 6 1 0 -5.650217 -0.946425 0.136836 7 6 0 -4.152626 1.232325 0.092695 8 6 0 -5.579047 3.637612 0.004966 9 1 0 -8.124664 2.097424 -1.180490 10 6 0 -4.188857 3.654972 0.132072 11 6 0 -3.477808 2.450594 0.182377 12 1 0 -6.132769 4.575592 -0.019399 13 1 0 -3.659365 4.603677 0.197532 14 1 0 -2.394003 2.463861 0.290469 15 16 0 -7.865275 -0.161315 0.683702 16 8 0 -8.264286 1.465346 0.802117 17 8 0 -8.755356 -0.815619 -0.278489 18 1 0 -8.240916 3.341942 0.119933 19 1 0 -6.442037 -0.292492 -1.289183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483607 0.000000 3 C 2.511795 1.408538 0.000000 4 C 2.897859 2.511135 1.502264 0.000000 5 H 2.715369 2.165095 3.416901 4.673549 0.000000 6 H 1.105859 2.162193 3.428273 3.957920 2.406816 7 C 2.503893 1.405454 2.428408 3.799607 1.088361 8 C 3.794754 2.433494 1.400836 2.523653 3.886160 9 H 3.035143 2.948493 2.181639 1.107030 5.048958 10 C 4.291750 2.808922 2.425029 3.805166 3.407314 11 C 3.785949 2.429385 2.799091 4.300538 2.153852 12 H 4.670984 3.420748 2.161661 2.734353 4.975614 13 H 5.380006 3.897340 3.411243 4.679435 4.304343 14 H 4.658004 3.415341 3.888351 5.389682 2.478067 15 S 1.841323 2.787629 3.133634 2.689895 4.334280 16 O 2.733523 2.857848 2.388595 1.432797 4.862618 17 O 2.602288 3.795621 4.087515 3.353363 5.298684 18 H 3.977575 3.440500 2.192051 1.108745 5.555848 19 H 1.112984 2.136279 2.970818 3.187559 3.238344 6 7 8 9 10 6 H 0.000000 7 C 2.644178 0.000000 8 C 4.586486 2.797817 0.000000 9 H 4.138026 4.259869 3.202757 0.000000 10 C 4.827882 2.423238 1.396096 4.431631 0.000000 11 C 4.032514 1.395565 2.419854 4.855452 1.399517 12 H 5.545262 3.887283 1.089499 3.384833 2.156219 13 H 5.896678 3.408858 2.157670 5.302748 1.088434 14 H 4.717688 2.156049 3.406422 5.927772 2.159939 15 S 2.412871 4.009400 4.485462 2.940135 5.327700 16 O 3.618369 4.178915 3.544672 2.085604 4.674671 17 O 3.135521 5.051433 5.477276 3.114033 6.403722 18 H 5.010200 4.600581 2.680707 1.803729 4.064151 19 H 1.757310 3.078321 4.226735 2.924850 4.762275 11 12 13 14 15 11 C 0.000000 12 H 3.406633 0.000000 13 H 2.160778 2.483057 0.000000 14 H 1.089262 4.305090 2.487688 0.000000 15 S 5.130620 5.092564 6.374260 6.081200 0.000000 16 O 4.925969 3.859000 5.605349 5.976541 1.679064 17 O 6.223589 6.000853 7.454159 7.179520 1.464981 18 H 4.846195 2.446547 4.752747 5.914939 3.568158 19 H 4.298449 5.040460 5.824608 5.145810 2.436204 16 17 18 19 16 O 0.000000 17 O 2.571315 0.000000 18 H 1.996881 4.208171 0.000000 19 H 3.283918 2.578101 4.293098 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 -0.737741 -1.266328 -0.353578 2 6 0 0.605235 -0.665139 -0.163637 3 6 0 0.779404 0.731299 -0.223683 4 6 0 -0.426552 1.614715 -0.372152 5 1 0 1.601349 -2.569727 0.097014 6 1 0 -0.789746 -2.307362 0.015838 7 6 0 1.724753 -1.489840 0.040933 8 6 0 2.060310 1.284306 -0.097978 9 1 0 -0.853706 1.582941 -1.392959 10 6 0 3.168646 0.455709 0.086697 11 6 0 2.997874 -0.931281 0.162492 12 1 0 2.192831 2.364810 -0.142206 13 1 0 4.163382 0.888153 0.177150 14 1 0 3.861466 -1.577270 0.315458 15 16 0 -2.087345 -0.325141 0.472986 16 8 0 -1.418134 1.211069 0.580079 17 8 0 -3.157572 -0.324994 -0.527405 18 1 0 -0.234046 2.670705 -0.094409 19 1 0 -0.969928 -1.339226 -1.439630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255256 0.6886047 0.5673475 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16077 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91675 -0.87002 -0.80693 -0.78788 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52806 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100446 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.020720 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846412 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811348 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.207555 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125096 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861594 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166725 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779581 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558815 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703654 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845421 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 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790821 Mulliken charges: 1 1 C -0.611992 2 C 0.095710 3 C -0.100446 4 C -0.020720 5 H 0.153588 6 H 0.188652 7 C -0.207555 8 C -0.125096 9 H 0.138406 10 C -0.166725 11 C -0.111170 12 H 0.148906 13 H 0.150859 14 H 0.145876 15 S 1.220419 16 O -0.558815 17 O -0.703654 18 H 0.154579 19 H 0.209179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214162 2 C 0.095710 3 C -0.100446 4 C 0.272265 7 C -0.053967 8 C 0.023810 10 C -0.015866 11 C 0.034706 15 S 1.220419 16 O -0.558815 17 O -0.703654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9709 Y= -0.9223 Z= 0.8322 Tot= 4.1607 N-N= 3.411044438012D+02 E-N=-6.104262747617D+02 KE=-3.436862277161D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C8H8O2S1|WLT113|14-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_tu torial_method 3_xylylene-SO2_opt||0,1|C,-6.2572562323,-0.0898205111,-0 .2105201792|C,-5.5501376287,1.205003992,-0.0539869407|C,-6.2635858285, 2.4189985996,-0.0884618335|C,-7.7630034602,2.3858678656,-0.1747472112| H,-3.5915593792,0.3004203291,0.1285986091|H,-5.6502167226,-0.946425145 8,0.1368360801|C,-4.1526255176,1.232324753,0.0926948414|C,-5.579046790 6,3.6376118215,0.0049661442|H,-8.124664237,2.0974243295,-1.1804896226| C,-4.1888568806,3.6549717086,0.132072244|C,-3.4778075875,2.4505935312, 0.1823765479|H,-6.132769,4.5755916342,-0.0193990003|H,-3.6593652552,4. 603677089,0.1975320488|H,-2.3940029121,2.4638606832,0.2904693766|S,-7. 8652752601,-0.1613145597,0.683702461|O,-8.2642862146,1.465345895,0.802 116731|O,-8.7553555822,-0.8156190801,-0.2784886484|H,-8.2409164045,3.3 419420788,0.1199328233|H,-6.4420370566,-0.2924923737,-1.2891827015||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=5.435e-009|RMSF=1. 311e-005|Dipole=1.4728439,0.6636303,0.2644373|PG=C01 [X(C8H8O2S1)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:53:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.chk" -------------------------------------- WLT_tutorial_method 3_xylylene-SO2_opt -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.2572562323,-0.0898205111,-0.2105201792 C,0,-5.5501376287,1.205003992,-0.0539869407 C,0,-6.2635858285,2.4189985996,-0.0884618335 C,0,-7.7630034602,2.3858678656,-0.1747472112 H,0,-3.5915593792,0.3004203291,0.1285986091 H,0,-5.6502167226,-0.9464251458,0.1368360801 C,0,-4.1526255176,1.232324753,0.0926948414 C,0,-5.5790467906,3.6376118215,0.0049661442 H,0,-8.124664237,2.0974243295,-1.1804896226 C,0,-4.1888568806,3.6549717086,0.132072244 C,0,-3.4778075875,2.4505935312,0.1823765479 H,0,-6.132769,4.5755916342,-0.0193990003 H,0,-3.6593652552,4.603677089,0.1975320488 H,0,-2.3940029121,2.4638606832,0.2904693766 S,0,-7.8652752601,-0.1613145597,0.683702461 O,0,-8.2642862146,1.465345895,0.802116731 O,0,-8.7553555822,-0.8156190801,-0.2784886484 H,0,-8.2409164045,3.3419420788,0.1199328233 H,0,-6.4420370566,-0.2924923737,-1.2891827015 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(1,6) 1.1059 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8413 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.113 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4055 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.107 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.4328 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1087 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3956 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3961 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.4122 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.5081 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.8959 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 107.2631 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 104.744 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 108.5788 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5449 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.1261 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3047 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.2063 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.0409 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.7141 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 112.5819 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 108.9177 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 113.3246 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 109.7375 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 108.985 calculate D2E/DX2 analytically ! ! A18 A(16,4,18) 102.826 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9603 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.2974 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.7404 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.2309 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.9397 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.8292 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9001 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.0481 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0509 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 120.2156 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 119.8765 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 119.9079 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 101.7805 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 103.2361 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5499 calculate D2E/DX2 analytically ! ! A34 A(4,16,15) 119.4188 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -162.5613 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 19.2439 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -40.5926 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 141.2126 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 81.2053 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -96.9895 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 23.8348 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,17) 137.4262 calculate D2E/DX2 analytically ! ! D9 D(6,1,15,16) 148.6243 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,17) -97.7843 calculate D2E/DX2 analytically ! ! D11 D(19,1,15,16) -98.694 calculate D2E/DX2 analytically ! ! D12 D(19,1,15,17) 14.8974 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 4.8854 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -177.3602 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -176.9051 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) 0.8493 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) -2.2686 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) 177.2338 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) 179.5142 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) -0.9833 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -73.8458 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) 48.1036 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,18) 161.8898 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 108.4153 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,16) -129.6352 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,18) -15.8491 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) 0.0192 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) -179.849 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) 177.7393 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) -2.129 calculate D2E/DX2 analytically ! ! D31 D(3,4,16,15) -63.2392 calculate D2E/DX2 analytically ! ! D32 D(9,4,16,15) 60.4186 calculate D2E/DX2 analytically ! ! D33 D(18,4,16,15) 176.2775 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.2481 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.6659 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.7517 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.1624 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.7623 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.5785 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.1061 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.5531 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.63 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.456 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.7108 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.2032 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,4) 26.6875 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,4) -82.112 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 -6.257256 -0.089821 -0.210520 2 6 0 -5.550138 1.205004 -0.053987 3 6 0 -6.263586 2.418999 -0.088462 4 6 0 -7.763003 2.385868 -0.174747 5 1 0 -3.591559 0.300420 0.128599 6 1 0 -5.650217 -0.946425 0.136836 7 6 0 -4.152626 1.232325 0.092695 8 6 0 -5.579047 3.637612 0.004966 9 1 0 -8.124664 2.097424 -1.180490 10 6 0 -4.188857 3.654972 0.132072 11 6 0 -3.477808 2.450594 0.182377 12 1 0 -6.132769 4.575592 -0.019399 13 1 0 -3.659365 4.603677 0.197532 14 1 0 -2.394003 2.463861 0.290469 15 16 0 -7.865275 -0.161315 0.683702 16 8 0 -8.264286 1.465346 0.802117 17 8 0 -8.755356 -0.815619 -0.278489 18 1 0 -8.240916 3.341942 0.119933 19 1 0 -6.442037 -0.292492 -1.289183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483607 0.000000 3 C 2.511795 1.408538 0.000000 4 C 2.897859 2.511135 1.502264 0.000000 5 H 2.715369 2.165095 3.416901 4.673549 0.000000 6 H 1.105859 2.162193 3.428273 3.957920 2.406816 7 C 2.503893 1.405454 2.428408 3.799607 1.088361 8 C 3.794754 2.433494 1.400836 2.523653 3.886160 9 H 3.035143 2.948493 2.181639 1.107030 5.048958 10 C 4.291750 2.808922 2.425029 3.805166 3.407314 11 C 3.785949 2.429385 2.799091 4.300538 2.153852 12 H 4.670984 3.420748 2.161661 2.734353 4.975614 13 H 5.380006 3.897340 3.411243 4.679435 4.304343 14 H 4.658004 3.415341 3.888351 5.389682 2.478067 15 S 1.841323 2.787629 3.133634 2.689895 4.334280 16 O 2.733523 2.857848 2.388595 1.432797 4.862618 17 O 2.602288 3.795621 4.087515 3.353363 5.298684 18 H 3.977575 3.440500 2.192051 1.108745 5.555848 19 H 1.112984 2.136279 2.970818 3.187559 3.238344 6 7 8 9 10 6 H 0.000000 7 C 2.644178 0.000000 8 C 4.586486 2.797817 0.000000 9 H 4.138026 4.259869 3.202757 0.000000 10 C 4.827882 2.423238 1.396096 4.431631 0.000000 11 C 4.032514 1.395565 2.419854 4.855452 1.399517 12 H 5.545262 3.887283 1.089499 3.384833 2.156219 13 H 5.896678 3.408858 2.157670 5.302748 1.088434 14 H 4.717688 2.156049 3.406422 5.927772 2.159939 15 S 2.412871 4.009400 4.485462 2.940135 5.327700 16 O 3.618369 4.178915 3.544672 2.085604 4.674671 17 O 3.135521 5.051433 5.477276 3.114033 6.403722 18 H 5.010200 4.600581 2.680707 1.803729 4.064151 19 H 1.757310 3.078321 4.226735 2.924850 4.762275 11 12 13 14 15 11 C 0.000000 12 H 3.406633 0.000000 13 H 2.160778 2.483057 0.000000 14 H 1.089262 4.305090 2.487688 0.000000 15 S 5.130620 5.092564 6.374260 6.081200 0.000000 16 O 4.925969 3.859000 5.605349 5.976541 1.679064 17 O 6.223589 6.000853 7.454159 7.179520 1.464981 18 H 4.846195 2.446547 4.752747 5.914939 3.568158 19 H 4.298449 5.040460 5.824608 5.145810 2.436204 16 17 18 19 16 O 0.000000 17 O 2.571315 0.000000 18 H 1.996881 4.208171 0.000000 19 H 3.283918 2.578101 4.293098 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 -0.737741 -1.266328 -0.353578 2 6 0 0.605235 -0.665139 -0.163637 3 6 0 0.779404 0.731299 -0.223683 4 6 0 -0.426552 1.614715 -0.372152 5 1 0 1.601349 -2.569727 0.097014 6 1 0 -0.789746 -2.307362 0.015838 7 6 0 1.724753 -1.489840 0.040933 8 6 0 2.060310 1.284306 -0.097978 9 1 0 -0.853706 1.582941 -1.392959 10 6 0 3.168646 0.455709 0.086697 11 6 0 2.997874 -0.931281 0.162492 12 1 0 2.192831 2.364810 -0.142206 13 1 0 4.163382 0.888153 0.177150 14 1 0 3.861466 -1.577270 0.315458 15 16 0 -2.087345 -0.325141 0.472986 16 8 0 -1.418134 1.211069 0.580079 17 8 0 -3.157572 -0.324994 -0.527405 18 1 0 -0.234046 2.670705 -0.094409 19 1 0 -0.969928 -1.339226 -1.439630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255256 0.6886047 0.5673475 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 341.1044438012 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\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_opt.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) = -0.789677744958E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-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 -- -1.16077 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91675 -0.87002 -0.80693 -0.78788 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52806 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03008 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23364 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100446 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.020720 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846412 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811348 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.207555 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125096 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861594 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166725 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779581 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558815 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703654 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845421 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 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790821 Mulliken charges: 1 1 C -0.611992 2 C 0.095710 3 C -0.100446 4 C -0.020720 5 H 0.153588 6 H 0.188652 7 C -0.207555 8 C -0.125096 9 H 0.138406 10 C -0.166725 11 C -0.111170 12 H 0.148906 13 H 0.150859 14 H 0.145876 15 S 1.220419 16 O -0.558815 17 O -0.703654 18 H 0.154579 19 H 0.209179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214162 2 C 0.095710 3 C -0.100446 4 C 0.272265 7 C -0.053967 8 C 0.023810 10 C -0.015866 11 C 0.034706 15 S 1.220419 16 O -0.558815 17 O -0.703654 APT charges: 1 1 C -0.821119 2 C 0.210356 3 C -0.146012 4 C 0.101553 5 H 0.180912 6 H 0.214113 7 C -0.271593 8 C -0.105661 9 H 0.108404 10 C -0.263743 11 C -0.104371 12 H 0.173439 13 H 0.194150 14 H 0.181975 15 S 1.587698 16 O -0.760352 17 O -0.817186 18 H 0.129590 19 H 0.207824 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.399182 2 C 0.210356 3 C -0.146012 4 C 0.339547 7 C -0.090680 8 C 0.067778 10 C -0.069594 11 C 0.077603 15 S 1.587698 16 O -0.760352 17 O -0.817186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9709 Y= -0.9223 Z= 0.8322 Tot= 4.1607 N-N= 3.411044438012D+02 E-N=-6.104262747695D+02 KE=-3.436862277136D+01 Exact polarizability: 142.002 3.484 102.848 8.207 0.296 38.576 Approx polarizability: 106.380 5.826 95.488 10.286 0.271 30.856 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 --- -2.6077 -1.4396 -0.4023 0.1245 0.2611 0.8978 Low frequencies --- 46.0668 115.6954 147.1099 Diagonal vibrational polarizability: 36.8806757 35.4348081 54.2676212 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 -- 46.0667 115.6954 147.1099 Red. masses -- 5.4269 4.9251 3.6109 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5097 3.4743 5.3350 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 1 0.05 -0.01 0.49 0.02 0.05 0.36 -0.03 0.03 -0.27 7 6 0.03 0.01 0.05 0.04 -0.02 -0.16 -0.04 0.02 0.16 8 6 -0.01 0.00 -0.10 0.02 -0.01 0.20 0.09 -0.01 -0.10 9 1 -0.05 0.05 0.15 0.23 0.03 -0.08 0.17 0.32 0.11 10 6 0.02 0.02 -0.19 0.04 -0.03 0.03 0.07 -0.06 -0.17 11 6 0.04 0.02 -0.11 0.06 -0.05 -0.21 0.00 -0.04 0.03 12 1 -0.03 0.00 -0.16 0.02 0.00 0.36 0.15 -0.02 -0.19 13 1 0.02 0.04 -0.32 0.04 -0.04 0.06 0.11 -0.11 -0.36 14 1 0.06 0.04 -0.17 0.08 -0.07 -0.42 -0.03 -0.07 0.05 15 16 -0.09 0.01 -0.04 -0.04 0.08 0.01 -0.02 -0.02 -0.05 16 8 -0.01 -0.05 0.15 -0.13 0.12 -0.19 -0.08 0.01 -0.04 17 8 0.14 0.12 -0.29 -0.03 -0.20 0.00 -0.09 -0.17 0.02 18 1 -0.01 -0.02 0.20 0.06 0.03 0.00 0.09 0.04 0.39 19 1 0.06 -0.34 0.25 0.00 -0.20 0.19 0.10 0.26 -0.12 4 5 6 A A A Frequencies -- 236.7160 270.8347 296.5340 Red. masses -- 3.8966 4.8863 5.1635 Frc consts -- 0.1286 0.2112 0.2675 IR Inten -- 13.4643 3.1981 19.9528 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 1 -0.05 -0.04 -0.27 0.07 0.04 0.41 -0.04 0.14 -0.10 7 6 0.07 0.00 0.13 0.12 0.03 -0.10 -0.02 0.04 0.01 8 6 -0.01 0.01 0.13 0.08 0.00 -0.10 0.11 0.05 0.05 9 1 0.05 -0.37 -0.12 0.13 0.21 0.06 -0.17 -0.49 -0.05 10 6 0.05 0.04 -0.11 0.09 0.06 0.09 0.08 -0.02 0.03 11 6 0.08 0.03 -0.12 0.09 0.06 0.08 0.01 -0.02 -0.05 12 1 -0.07 0.03 0.23 0.05 0.00 -0.21 0.15 0.04 0.10 13 1 0.05 0.06 -0.29 0.06 0.09 0.22 0.10 -0.07 0.06 14 1 0.13 0.05 -0.31 0.08 0.07 0.20 -0.01 -0.07 -0.13 15 16 -0.02 -0.05 -0.03 -0.12 -0.01 -0.08 -0.15 0.06 0.01 16 8 -0.04 -0.02 -0.07 0.04 -0.10 -0.04 0.21 -0.13 0.16 17 8 -0.11 0.21 0.07 -0.29 0.10 0.12 -0.07 -0.19 -0.08 18 1 -0.11 -0.06 -0.31 0.12 -0.06 0.29 -0.19 -0.02 -0.46 19 1 0.14 0.24 -0.12 0.04 -0.37 0.13 -0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.1276 351.4081 431.1244 Red. masses -- 3.8744 4.5294 3.4631 Frc consts -- 0.2656 0.3295 0.3792 IR Inten -- 7.5757 13.1275 39.4290 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 1 0.23 0.00 0.38 -0.11 -0.05 0.15 -0.09 -0.06 -0.27 7 6 -0.16 0.08 0.07 0.00 -0.02 0.15 0.00 0.03 0.08 8 6 0.07 0.05 0.10 -0.14 0.00 0.15 0.01 0.01 0.05 9 1 -0.01 0.12 -0.07 -0.01 0.23 0.06 0.18 0.41 -0.01 10 6 0.00 -0.07 -0.01 -0.07 0.07 -0.07 0.04 0.07 0.03 11 6 -0.10 -0.06 -0.07 -0.01 0.07 -0.08 0.01 0.06 -0.07 12 1 0.16 0.05 0.27 -0.26 0.03 0.40 -0.08 0.03 0.21 13 1 0.04 -0.17 -0.02 -0.08 0.12 -0.16 0.02 0.07 0.12 14 1 -0.15 -0.15 -0.19 0.04 0.11 -0.19 0.02 0.05 -0.17 15 16 0.05 -0.11 -0.03 0.06 0.11 -0.11 -0.09 -0.03 0.13 16 8 0.08 -0.11 -0.07 0.19 0.00 0.09 0.03 -0.10 -0.15 17 8 -0.02 0.07 0.05 -0.08 -0.11 0.05 0.08 0.03 -0.06 18 1 -0.13 0.10 0.02 0.23 0.01 0.12 0.20 -0.08 0.41 19 1 0.06 -0.42 0.12 -0.03 -0.30 -0.03 -0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6792 468.6521 558.3046 Red. masses -- 3.0371 3.5971 4.0343 Frc consts -- 0.3554 0.4655 0.7409 IR Inten -- 9.9122 0.2480 5.8654 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 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.03 -0.07 -0.09 0.07 7 6 -0.04 -0.03 -0.01 -0.08 0.01 -0.14 -0.09 0.15 0.06 8 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 9 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 10 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 11 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 12 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 13 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 14 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 15 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 16 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 17 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 18 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 19 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.06 13 14 15 A A A Frequencies -- 578.4946 643.5066 692.2236 Red. masses -- 5.4983 7.7034 4.5211 Frc consts -- 1.0841 1.8795 1.2764 IR Inten -- 5.6289 72.1706 23.6951 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 1 -0.11 -0.16 -0.24 -0.03 0.09 0.17 0.25 -0.04 0.05 7 6 0.08 0.25 -0.06 0.00 0.06 0.05 0.06 -0.02 0.08 8 6 -0.05 -0.28 0.05 0.00 -0.03 -0.05 -0.05 0.04 -0.06 9 1 -0.15 0.26 -0.07 0.00 -0.09 0.00 0.21 -0.08 -0.10 10 6 0.17 -0.06 -0.01 0.00 -0.03 0.05 -0.14 -0.04 0.05 11 6 0.22 -0.02 0.08 0.05 -0.03 -0.03 0.09 -0.08 -0.03 12 1 -0.01 -0.27 0.00 0.06 -0.05 -0.32 0.07 0.00 -0.50 13 1 0.09 0.15 -0.20 -0.01 0.01 0.08 -0.16 0.02 0.03 14 1 0.11 -0.15 0.10 0.04 -0.07 -0.17 0.16 0.01 -0.18 15 16 -0.02 0.00 0.02 0.09 0.25 0.01 -0.10 -0.03 0.07 16 8 0.09 -0.02 -0.01 -0.13 -0.44 -0.12 0.12 0.06 -0.03 17 8 0.01 -0.01 -0.01 0.07 0.02 0.05 -0.01 0.00 -0.03 18 1 -0.09 0.17 -0.03 -0.46 -0.12 0.31 -0.07 0.20 -0.21 19 1 -0.04 0.10 -0.06 -0.12 -0.20 -0.01 -0.14 -0.22 -0.03 16 17 18 A A A Frequencies -- 742.9763 798.4096 830.9994 Red. masses -- 4.7999 1.2224 5.2353 Frc consts -- 1.5611 0.4591 2.1301 IR Inten -- 26.7448 50.0272 8.1652 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 -0.14 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 1 -0.20 0.39 0.39 0.01 0.11 0.18 0.07 -0.05 -0.12 7 6 0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 -0.27 -0.01 8 6 -0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 0.03 9 1 0.13 -0.08 -0.04 -0.05 0.10 0.01 -0.20 0.20 -0.05 10 6 0.01 0.01 0.01 0.01 0.01 0.06 0.27 0.12 0.04 11 6 0.05 0.02 -0.03 -0.02 0.01 0.06 -0.22 0.17 -0.06 12 1 -0.14 -0.11 -0.14 0.03 -0.02 -0.34 -0.02 -0.14 -0.22 13 1 -0.07 0.15 0.11 0.08 -0.04 -0.55 0.31 -0.02 0.02 14 1 0.02 0.01 0.08 0.06 -0.03 -0.54 -0.23 0.13 0.05 15 16 0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 0.01 0.00 16 8 0.06 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.02 0.02 -0.08 0.07 -0.05 0.08 -0.21 0.18 -0.04 19 1 -0.25 0.05 0.16 -0.04 -0.15 0.00 0.09 0.19 0.03 19 20 21 A A A Frequencies -- 862.7807 881.3035 902.3352 Red. masses -- 1.7940 2.9486 1.4704 Frc consts -- 0.7868 1.3493 0.7054 IR Inten -- 82.8342 5.0179 11.7236 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 1 -0.07 -0.29 -0.49 0.42 -0.06 -0.17 -0.11 0.07 0.13 7 6 0.01 0.01 -0.03 -0.06 0.14 -0.06 0.03 -0.01 -0.09 8 6 0.02 0.07 0.03 -0.08 -0.16 0.04 0.02 0.05 0.10 9 1 -0.03 -0.07 0.03 0.10 0.00 0.01 -0.09 0.18 0.00 10 6 -0.03 -0.02 0.05 -0.02 0.01 0.03 -0.01 0.00 0.04 11 6 0.03 -0.02 0.02 -0.09 0.02 -0.02 0.03 -0.02 -0.06 12 1 0.11 0.04 -0.25 -0.18 -0.15 -0.27 0.11 0.01 -0.53 13 1 0.03 -0.07 -0.35 -0.03 0.07 -0.20 0.04 -0.05 -0.24 14 1 0.05 -0.03 -0.15 -0.18 -0.09 0.04 -0.01 0.03 0.41 15 16 0.03 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 -0.01 0.00 0.01 0.02 0.02 -0.01 -0.01 0.01 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 0.05 -0.07 0.30 -0.19 0.10 0.09 -0.07 0.13 19 1 -0.21 0.51 0.11 0.24 0.27 0.02 0.08 -0.19 -0.05 22 23 24 A A A Frequencies -- 949.1183 971.5897 984.8555 Red. masses -- 1.5613 1.7183 1.7034 Frc consts -- 0.8286 0.9557 0.9735 IR Inten -- 8.7996 6.7412 0.6972 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 1 -0.08 0.05 0.08 0.01 0.01 0.02 -0.04 0.01 0.02 7 6 0.00 -0.02 -0.11 -0.02 0.00 0.08 0.01 -0.01 -0.08 8 6 -0.02 -0.04 -0.08 -0.05 -0.04 0.09 -0.02 0.00 0.10 9 1 0.13 -0.33 0.02 0.13 -0.46 0.05 0.03 -0.14 0.02 10 6 -0.01 0.00 0.09 -0.01 -0.01 0.00 0.01 -0.01 -0.15 11 6 -0.01 0.02 0.05 0.01 0.01 -0.09 -0.02 0.02 0.14 12 1 -0.08 -0.01 0.37 0.01 -0.06 -0.40 0.04 -0.03 -0.40 13 1 0.03 0.02 -0.46 -0.04 0.07 -0.03 -0.08 0.06 0.57 14 1 0.03 0.00 -0.24 -0.05 0.05 0.43 0.07 -0.03 -0.55 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.20 0.16 -0.24 -0.24 0.21 -0.33 -0.07 0.06 -0.10 19 1 0.17 -0.11 -0.05 0.01 0.00 0.00 0.07 -0.03 -0.02 25 26 27 A A A Frequencies -- 1048.1400 1067.9739 1084.6250 Red. masses -- 1.8447 6.4768 2.4161 Frc consts -- 1.1940 4.3524 1.6746 IR Inten -- 78.9991 151.1485 78.6653 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 1 0.60 -0.03 -0.04 -0.20 0.03 0.10 0.52 -0.04 -0.06 7 6 0.08 -0.04 -0.01 -0.11 0.03 -0.02 -0.03 -0.05 -0.01 8 6 0.06 -0.02 0.00 -0.12 -0.01 -0.01 -0.04 -0.01 0.01 9 1 -0.09 -0.09 0.04 0.29 0.03 -0.12 0.21 -0.01 -0.04 10 6 -0.02 0.07 -0.01 0.03 -0.11 0.01 0.03 -0.03 0.01 11 6 -0.03 -0.06 0.01 0.03 0.11 -0.01 0.02 0.03 0.00 12 1 -0.15 0.01 0.02 0.24 -0.06 0.00 0.08 -0.03 -0.01 13 1 0.03 -0.05 0.00 -0.11 0.21 -0.03 -0.03 0.11 -0.02 14 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 15 16 0.05 0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 -0.03 0.02 0.04 0.04 -0.01 0.13 0.08 -0.09 17 8 -0.08 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 0.04 -0.15 -0.36 -0.05 0.34 -0.33 -0.05 0.23 19 1 -0.65 -0.06 0.12 0.10 -0.11 -0.03 -0.59 -0.06 0.11 28 29 30 A A A Frequencies -- 1103.9994 1131.3461 1150.4766 Red. masses -- 2.5028 1.3012 1.4233 Frc consts -- 1.7973 0.9813 1.1099 IR Inten -- 7.1061 20.6029 8.3783 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 1 -0.34 -0.01 -0.03 0.00 -0.01 -0.01 0.03 0.01 0.03 7 6 0.08 -0.03 0.03 0.01 -0.01 0.00 -0.06 -0.04 -0.01 8 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 0.08 -0.01 9 1 0.09 -0.10 0.01 0.68 0.01 -0.34 -0.15 0.03 0.07 10 6 0.02 0.12 -0.01 0.01 0.02 0.00 0.09 0.03 0.01 11 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 0.08 -0.06 0.01 12 1 -0.39 0.06 -0.07 -0.18 0.02 -0.03 -0.46 0.13 -0.06 13 1 0.12 -0.14 0.02 -0.01 0.05 -0.01 -0.08 0.41 -0.04 14 1 0.15 0.12 0.00 0.03 0.01 0.00 -0.27 -0.51 0.00 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 -0.09 -0.04 0.01 0.09 -0.01 -0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 0.02 0.04 -0.48 -0.01 0.34 0.07 0.02 -0.08 19 1 0.50 -0.01 -0.11 -0.04 0.03 0.01 -0.12 0.02 0.03 31 32 33 A A A Frequencies -- 1156.8442 1199.9585 1236.7614 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9604 1.1077 IR Inten -- 9.0952 54.9719 25.8873 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 1 0.14 0.05 0.10 -0.34 0.19 0.56 0.26 0.07 0.26 7 6 0.03 0.09 0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 8 6 0.01 0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 9 1 0.03 0.00 -0.02 0.00 0.02 0.01 0.06 0.00 -0.03 10 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 11 6 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 12 1 -0.32 0.10 -0.05 0.05 -0.01 0.01 0.30 -0.02 0.04 13 1 0.23 -0.59 0.07 0.03 -0.08 0.01 -0.22 0.50 -0.06 14 1 -0.29 -0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 -0.01 15 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.07 -0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.02 19 1 -0.02 0.08 0.01 -0.37 0.57 0.02 0.26 0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9076 1265.1388 1268.5722 Red. masses -- 1.2915 1.2155 1.1293 Frc consts -- 1.1812 1.1463 1.0707 IR Inten -- 29.8478 18.2278 26.1954 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 -0.17 0.00 -0.03 -0.01 0.02 0.00 6 1 0.45 0.04 0.21 0.28 0.01 0.09 -0.14 -0.01 -0.10 7 6 -0.08 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 8 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 9 1 -0.27 0.11 0.10 0.50 0.27 -0.21 -0.06 0.67 0.03 10 6 0.01 -0.05 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 11 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 12 1 -0.29 0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 -0.20 0.02 -0.07 0.12 -0.02 14 1 0.34 0.42 0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 15 16 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 0.05 0.05 0.40 0.03 -0.47 -0.45 0.17 -0.48 19 1 0.31 0.26 -0.09 0.18 0.11 -0.06 -0.10 -0.13 0.04 37 38 39 A A A Frequencies -- 1272.8617 1294.1248 1354.1023 Red. masses -- 1.8486 1.5704 4.1437 Frc consts -- 1.7646 1.5496 4.4765 IR Inten -- 24.4774 39.6238 5.3401 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 -0.03 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 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.16 -0.05 0.03 7 6 0.00 -0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 8 6 -0.02 -0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 9 1 0.00 0.14 0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 10 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 11 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 12 1 -0.63 0.05 -0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 13 1 0.05 -0.08 0.01 0.17 -0.33 0.04 -0.23 0.09 -0.03 14 1 -0.01 -0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.04 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 19 1 0.05 0.14 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1779 1532.3080 1638.7811 Red. masses -- 4.9346 5.0437 10.4081 Frc consts -- 6.4562 6.9773 16.4689 IR Inten -- 14.7402 38.8794 4.0093 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 1 -0.12 0.01 0.00 -0.13 -0.03 -0.03 0.23 -0.01 0.04 7 6 -0.04 -0.18 0.01 -0.21 0.07 -0.03 -0.13 0.19 -0.03 8 6 -0.03 -0.18 0.01 -0.21 -0.02 -0.02 0.15 -0.21 0.03 9 1 -0.02 0.08 0.00 -0.08 0.06 0.03 0.04 0.00 -0.02 10 6 -0.19 0.17 -0.03 0.06 0.18 -0.01 -0.16 0.45 -0.05 11 6 0.24 0.13 0.02 0.01 -0.19 0.01 -0.06 -0.33 0.01 12 1 0.04 -0.16 0.01 0.46 -0.10 0.06 -0.10 -0.09 0.00 13 1 0.13 -0.52 0.05 0.16 -0.15 0.03 0.06 -0.12 0.02 14 1 -0.23 -0.47 0.00 0.20 0.13 0.02 0.11 0.02 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 -0.04 -0.15 0.05 -0.03 0.17 -0.03 0.02 19 1 0.01 0.04 0.00 -0.08 -0.01 0.02 0.03 -0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9052 2652.9201 2655.3381 Red. masses -- 10.9559 1.0842 1.0856 Frc consts -- 17.5718 4.4959 4.5099 IR Inten -- 16.7934 68.3967 87.0997 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 -0.03 -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 1 0.00 0.00 0.02 0.04 0.51 -0.15 -0.02 -0.22 0.07 7 6 0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.07 0.02 0.12 -0.01 0.30 0.28 -0.01 0.68 10 6 0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.02 -0.01 0.04 0.22 0.04 0.09 0.52 0.10 19 1 0.04 0.02 -0.03 -0.16 -0.08 -0.72 0.07 0.03 0.31 46 47 48 A A A Frequencies -- 2720.0406 2734.3428 2747.4252 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5591 4.6267 4.7569 IR Inten -- 60.5051 89.7130 14.0001 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 1 0.00 0.06 -0.02 0.04 0.75 -0.27 0.00 0.05 -0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 9 1 -0.22 -0.03 -0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 12 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.76 0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 19 1 0.01 0.00 0.04 0.12 0.02 0.57 0.01 0.00 0.03 49 50 51 A A A Frequencies -- 2752.0936 2757.7929 2766.7574 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 64.8579 213.2179 135.8386 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 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 7 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 10 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 11 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 12 1 0.09 0.70 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 13 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 14 1 -0.48 0.36 -0.09 -0.15 0.11 -0.03 0.41 -0.31 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 19 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.061912620.866653181.01567 X 0.99998 -0.00026 0.00617 Y 0.00032 0.99996 -0.00941 Z -0.00617 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42553 0.68860 0.56735 Zero-point vibrational energy 356047.9 (Joules/Mol) 85.09749 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.28 166.46 211.66 340.58 389.67 (Kelvin) 426.65 490.81 505.60 620.29 641.23 674.29 803.27 832.32 925.86 995.95 1068.98 1148.73 1195.62 1241.35 1268.00 1298.26 1365.57 1397.90 1416.99 1508.04 1536.57 1560.53 1588.41 1627.75 1655.28 1664.44 1726.47 1779.42 1792.58 1820.25 1825.19 1831.36 1861.95 1948.25 2144.03 2204.65 2357.84 2373.84 3816.96 3820.43 3913.53 3934.10 3952.93 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= 0.100421 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 36.541 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.339 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 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 0.644878D-46 -46.190523 -106.357609 Total V=0 0.153567D+17 16.186297 37.270326 Vib (Bot) 0.844903D-60 -60.073193 -138.323639 Vib (Bot) 1 0.448911D+01 0.652161 1.501656 Vib (Bot) 2 0.176807D+01 0.247500 0.569889 Vib (Bot) 3 0.137949D+01 0.139719 0.321714 Vib (Bot) 4 0.829570D+00 -0.081147 -0.186848 Vib (Bot) 5 0.713273D+00 -0.146744 -0.337890 Vib (Bot) 6 0.642578D+00 -0.192074 -0.442267 Vib (Bot) 7 0.543939D+00 -0.264450 -0.608918 Vib (Bot) 8 0.524549D+00 -0.280214 -0.645217 Vib (Bot) 9 0.403795D+00 -0.393839 -0.906848 Vib (Bot) 10 0.386123D+00 -0.413274 -0.951598 Vib (Bot) 11 0.360322D+00 -0.443309 -1.020757 Vib (Bot) 12 0.278842D+00 -0.554641 -1.277109 Vib (Bot) 13 0.263809D+00 -0.578711 -1.332532 Vib (V=0) 0.201199D+03 2.303627 5.304296 Vib (V=0) 1 0.501687D+01 0.700433 1.612807 Vib (V=0) 2 0.233741D+01 0.368735 0.849044 Vib (V=0) 3 0.196731D+01 0.293872 0.676666 Vib (V=0) 4 0.146860D+01 0.166904 0.384310 Vib (V=0) 5 0.137107D+01 0.137059 0.315590 Vib (V=0) 6 0.131419D+01 0.118658 0.273221 Vib (V=0) 7 0.123883D+01 0.093012 0.214167 Vib (V=0) 8 0.122467D+01 0.088020 0.202674 Vib (V=0) 9 0.114269D+01 0.057928 0.133385 Vib (V=0) 10 0.113174D+01 0.053745 0.123753 Vib (V=0) 11 0.111631D+01 0.047783 0.110024 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027483 0.063282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891572D+06 5.950156 13.700741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025891 0.000023190 -0.000051083 2 6 0.000025777 -0.000019495 -0.000001755 3 6 -0.000005985 0.000006026 0.000001981 4 6 -0.000006817 -0.000008771 0.000002794 5 1 -0.000000520 -0.000002981 -0.000003330 6 1 0.000004207 -0.000006548 0.000018776 7 6 -0.000009015 0.000005801 -0.000000531 8 6 -0.000001242 -0.000000534 0.000006824 9 1 0.000008522 -0.000006290 -0.000005101 10 6 -0.000000001 -0.000003266 -0.000002547 11 6 0.000000976 0.000002400 -0.000000460 12 1 -0.000000044 -0.000000394 -0.000001122 13 1 0.000001014 0.000001239 0.000000711 14 1 -0.000000061 -0.000000070 -0.000000485 15 16 -0.000029422 -0.000033650 0.000006562 16 8 -0.000014331 0.000037515 0.000006683 17 8 -0.000001732 -0.000002816 0.000007494 18 1 -0.000000854 0.000007823 0.000005047 19 1 0.000003636 0.000000821 0.000009545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051083 RMS 0.000013108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042906 RMS 0.000006811 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 0.03303 0.03747 0.04168 0.04468 Eigenvalues --- 0.06088 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11842 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16199 Eigenvalues --- 0.16384 0.19378 0.21237 0.24581 0.25087 Eigenvalues --- 0.25230 0.25795 0.26356 0.26460 0.27384 Eigenvalues --- 0.27935 0.28123 0.33876 0.38440 0.40294 Eigenvalues --- 0.48160 0.49198 0.52693 0.53115 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 67.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035482 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80361 -0.00001 0.00000 -0.00002 -0.00002 2.80359 R2 2.08977 0.00001 0.00000 0.00007 0.00007 2.08984 R3 3.47960 0.00004 0.00000 0.00025 0.00025 3.47985 R4 2.10323 -0.00001 0.00000 -0.00010 -0.00010 2.10314 R5 2.66175 0.00001 0.00000 0.00003 0.00003 2.66178 R6 2.65592 -0.00001 0.00000 -0.00003 -0.00003 2.65590 R7 2.83887 0.00001 0.00000 0.00001 0.00001 2.83888 R8 2.64720 0.00000 0.00000 -0.00001 -0.00001 2.64719 R9 2.09198 0.00000 0.00000 0.00002 0.00002 2.09201 R10 2.70759 0.00000 0.00000 -0.00004 -0.00004 2.70755 R11 2.09522 0.00001 0.00000 0.00003 0.00003 2.09525 R12 2.05670 0.00000 0.00000 0.00001 0.00001 2.05672 R13 2.63724 0.00000 0.00000 0.00001 0.00001 2.63724 R14 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R15 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R16 2.64470 0.00000 0.00000 -0.00001 -0.00001 2.64469 R17 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R18 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R19 3.17297 0.00003 0.00000 0.00016 0.00016 3.17314 R20 2.76841 0.00000 0.00000 -0.00004 -0.00004 2.76838 A1 1.96196 0.00000 0.00000 -0.00012 -0.00012 1.96184 A2 1.98109 0.00001 0.00000 0.00008 0.00008 1.98117 A3 1.91804 0.00000 0.00000 0.00012 0.00012 1.91816 A4 1.87209 -0.00001 0.00000 -0.00030 -0.00030 1.87180 A5 1.82813 0.00001 0.00000 0.00017 0.00017 1.82830 A6 1.89506 0.00000 0.00000 0.00005 0.00005 1.89511 A7 2.10390 -0.00001 0.00000 0.00000 0.00000 2.10391 A8 2.09660 0.00001 0.00000 0.00001 0.00001 2.09660 A9 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A10 2.08054 0.00001 0.00000 0.00003 0.00003 2.08057 A11 2.09511 0.00000 0.00000 -0.00001 -0.00001 2.09510 A12 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A13 1.96492 -0.00001 0.00000 -0.00016 -0.00016 1.96476 A14 1.90097 0.00001 0.00000 0.00008 0.00008 1.90105 A15 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97787 A16 1.91528 0.00000 0.00000 0.00002 0.00002 1.91530 A17 1.90215 0.00001 0.00000 0.00009 0.00009 1.90223 A18 1.79465 -0.00001 0.00000 0.00001 0.00001 1.79466 A19 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A20 2.09959 0.00000 0.00000 0.00002 0.00002 2.09960 A21 2.08987 0.00000 0.00000 0.00001 0.00001 2.08987 A22 2.09843 0.00000 0.00000 0.00001 0.00001 2.09843 A23 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A24 2.09141 0.00000 0.00000 -0.00001 -0.00001 2.09141 A25 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A26 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A27 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A28 2.09816 0.00000 0.00000 -0.00001 -0.00001 2.09815 A29 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A30 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A31 1.77640 -0.00001 0.00000 0.00005 0.00005 1.77646 A32 1.80181 0.00001 0.00000 0.00007 0.00007 1.80188 A33 1.91201 0.00000 0.00000 0.00004 0.00004 1.91205 A34 2.08425 -0.00001 0.00000 -0.00012 -0.00012 2.08414 D1 -2.83723 0.00001 0.00000 0.00091 0.00091 -2.83632 D2 0.33587 0.00001 0.00000 0.00082 0.00082 0.33669 D3 -0.70847 0.00000 0.00000 0.00049 0.00049 -0.70799 D4 2.46463 0.00000 0.00000 0.00040 0.00040 2.46502 D5 1.41730 0.00000 0.00000 0.00070 0.00070 1.41800 D6 -1.69279 0.00000 0.00000 0.00061 0.00061 -1.69218 D7 0.41600 0.00000 0.00000 -0.00012 -0.00012 0.41588 D8 2.39854 0.00001 0.00000 -0.00004 -0.00004 2.39850 D9 2.59398 0.00000 0.00000 -0.00044 -0.00044 2.59355 D10 -1.70666 0.00000 0.00000 -0.00035 -0.00035 -1.70701 D11 -1.72254 0.00000 0.00000 -0.00036 -0.00036 -1.72290 D12 0.26001 0.00000 0.00000 -0.00028 -0.00028 0.25973 D13 0.08527 0.00000 0.00000 -0.00056 -0.00056 0.08471 D14 -3.09552 0.00000 0.00000 -0.00035 -0.00035 -3.09587 D15 -3.08758 0.00000 0.00000 -0.00047 -0.00047 -3.08805 D16 0.01482 0.00000 0.00000 -0.00026 -0.00026 0.01456 D17 -0.03959 0.00000 0.00000 0.00030 0.00030 -0.03930 D18 3.09331 0.00000 0.00000 0.00025 0.00025 3.09356 D19 3.13311 0.00000 0.00000 0.00021 0.00021 3.13333 D20 -0.01716 0.00000 0.00000 0.00016 0.00016 -0.01700 D21 -1.28885 0.00000 0.00000 0.00043 0.00043 -1.28842 D22 0.83957 0.00001 0.00000 0.00041 0.00041 0.83997 D23 2.82551 0.00000 0.00000 0.00046 0.00046 2.82597 D24 1.89220 0.00000 0.00000 0.00022 0.00022 1.89243 D25 -2.26256 0.00001 0.00000 0.00020 0.00020 -2.26237 D26 -0.27662 0.00000 0.00000 0.00025 0.00025 -0.27637 D27 0.00034 0.00000 0.00000 0.00017 0.00017 0.00051 D28 -3.13896 0.00000 0.00000 0.00010 0.00010 -3.13886 D29 3.10214 0.00000 0.00000 0.00039 0.00039 3.10252 D30 -0.03716 0.00000 0.00000 0.00031 0.00031 -0.03685 D31 -1.10373 0.00000 0.00000 0.00004 0.00004 -1.10369 D32 1.05450 0.00000 0.00000 -0.00010 -0.00010 1.05441 D33 3.07662 0.00000 0.00000 0.00001 0.00001 3.07664 D34 0.00433 0.00000 0.00000 0.00003 0.00003 0.00436 D35 -3.13576 0.00000 0.00000 0.00002 0.00002 -3.13574 D36 3.13726 0.00000 0.00000 -0.00002 -0.00002 3.13724 D37 -0.00283 0.00000 0.00000 -0.00003 -0.00003 -0.00286 D38 -0.01331 0.00000 0.00000 0.00002 0.00002 -0.01328 D39 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D40 3.12599 0.00000 0.00000 0.00010 0.00010 3.12609 D41 -0.00965 0.00000 0.00000 0.00008 0.00008 -0.00957 D42 0.01100 0.00000 0.00000 -0.00012 -0.00012 0.01087 D43 -3.13210 0.00000 0.00000 -0.00011 -0.00011 -3.13221 D44 -3.13654 0.00000 0.00000 -0.00010 -0.00010 -3.13665 D45 0.00355 0.00000 0.00000 -0.00010 -0.00010 0.00345 D46 0.46578 0.00000 0.00000 -0.00012 -0.00012 0.46567 D47 -1.43312 -0.00001 0.00000 -0.00023 -0.00023 -1.43336 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-3.182209D-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(1,6) 1.1059 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8413 -DE/DX = 0.0 ! ! R4 R(1,19) 1.113 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4055 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5023 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,9) 1.107 -DE/DX = 0.0 ! ! R10 R(4,16) 1.4328 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1087 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3956 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3961 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0884 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4122 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.5081 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.8959 -DE/DX = 0.0 ! ! A4 A(6,1,15) 107.2631 -DE/DX = 0.0 ! ! A5 A(6,1,19) 104.744 -DE/DX = 0.0 ! ! A6 A(15,1,19) 108.5788 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5449 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1261 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3047 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2063 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.0409 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.7141 -DE/DX = 0.0 ! ! A13 A(3,4,9) 112.5819 -DE/DX = 0.0 ! ! A14 A(3,4,16) 108.9177 -DE/DX = 0.0 ! ! A15 A(3,4,18) 113.3246 -DE/DX = 0.0 ! ! A16 A(9,4,16) 109.7375 -DE/DX = 0.0 ! ! A17 A(9,4,18) 108.985 -DE/DX = 0.0 ! ! A18 A(16,4,18) 102.826 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9603 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2974 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.7404 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2309 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.9397 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.8292 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9001 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0481 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0509 -DE/DX = 0.0 ! ! A28 A(7,11,10) 120.2156 -DE/DX = 0.0 ! ! A29 A(7,11,14) 119.8765 -DE/DX = 0.0 ! ! A30 A(10,11,14) 119.9079 -DE/DX = 0.0 ! ! A31 A(1,15,16) 101.7805 -DE/DX = 0.0 ! ! A32 A(1,15,17) 103.2361 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5499 -DE/DX = 0.0 ! ! A34 A(4,16,15) 119.4188 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.5613 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 19.2439 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -40.5926 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 141.2126 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 81.2053 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -96.9895 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 23.8348 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) 137.4262 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) 148.6243 -DE/DX = 0.0 ! ! D10 D(6,1,15,17) -97.7843 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -98.694 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) 14.8974 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 4.8854 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -177.3602 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -176.9051 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.8493 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) -2.2686 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) 177.2338 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.5142 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.9833 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -73.8458 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) 48.1036 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 161.8898 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 108.4153 -DE/DX = 0.0 ! ! D25 D(8,3,4,16) -129.6352 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -15.8491 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.0192 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.849 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 177.7393 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) -2.129 -DE/DX = 0.0 ! ! D31 D(3,4,16,15) -63.2392 -DE/DX = 0.0 ! ! D32 D(9,4,16,15) 60.4186 -DE/DX = 0.0 ! ! D33 D(18,4,16,15) 176.2775 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.2481 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.6659 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.7517 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1624 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.7623 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.5785 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.1061 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.5531 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.63 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.456 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7108 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.2032 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) 26.6875 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:53:46 2017.