Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12080. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm 6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14039 2.614 -0.70765 C -0.01 1.40925 -1.42158 C -0.16085 0.22399 -0.70305 C -0.16085 0.22399 0.70305 C -0.01 1.40925 1.42158 C 0.14039 2.614 0.70765 H 0.25565 3.5356 -1.23896 H -0.0085 1.40375 -2.49156 H -0.0085 1.40375 2.49156 H 0.25565 3.5356 1.23896 C -0.32896 -1.19159 1.30455 C -0.32896 -1.19159 -1.30455 H -1.36239 -1.39571 1.49231 H 0.21183 -1.32614 2.21798 H -1.36239 -1.39571 -1.49231 H 0.21183 -1.32614 -2.21798 S 0.2901 -2.20873 0. O -0.23014 -3.79563 0. O 1.95514 -2.33737 0. Add virtual bond connecting atoms S17 and C11 Dist= 3.34D+00. Add virtual bond connecting atoms S17 and C12 Dist= 3.34D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 estimate D2E/DX2 ! ! R2 R(1,6) 1.4153 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3942 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4061 estimate D2E/DX2 ! ! R7 R(3,12) 1.5472 estimate D2E/DX2 ! ! R8 R(4,5) 1.3942 estimate D2E/DX2 ! ! R9 R(4,11) 1.5472 estimate D2E/DX2 ! ! R10 R(5,6) 1.4085 estimate D2E/DX2 ! ! R11 R(5,9) 1.07 estimate D2E/DX2 ! ! R12 R(6,10) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(11,17) 1.7663 estimate D2E/DX2 ! ! R16 R(12,15) 1.07 estimate D2E/DX2 ! ! R17 R(12,16) 1.07 estimate D2E/DX2 ! ! R18 R(12,17) 1.7663 estimate D2E/DX2 ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4569 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7713 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.7718 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5215 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.7391 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.7394 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.0215 estimate D2E/DX2 ! ! A8 A(2,3,12) 126.0993 estimate D2E/DX2 ! ! A9 A(4,3,12) 112.8773 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0215 estimate D2E/DX2 ! ! A11 A(3,4,11) 112.8773 estimate D2E/DX2 ! ! A12 A(5,4,11) 126.0993 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.5215 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.7394 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.7391 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4569 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.7718 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.7713 estimate D2E/DX2 ! ! A19 A(4,11,13) 110.3462 estimate D2E/DX2 ! ! A20 A(4,11,14) 113.0793 estimate D2E/DX2 ! ! A21 A(4,11,17) 101.6338 estimate D2E/DX2 ! ! A22 A(13,11,14) 108.3215 estimate D2E/DX2 ! ! A23 A(13,11,17) 110.9936 estimate D2E/DX2 ! ! A24 A(14,11,17) 112.3932 estimate D2E/DX2 ! ! A25 A(3,12,15) 110.3462 estimate D2E/DX2 ! ! A26 A(3,12,16) 113.0793 estimate D2E/DX2 ! ! A27 A(3,12,17) 101.6338 estimate D2E/DX2 ! ! A28 A(15,12,16) 108.3215 estimate D2E/DX2 ! ! A29 A(15,12,17) 110.9936 estimate D2E/DX2 ! ! A30 A(16,12,17) 112.3932 estimate D2E/DX2 ! ! A31 A(11,17,12) 95.224 estimate D2E/DX2 ! ! A32 A(11,17,18) 115.9784 estimate D2E/DX2 ! ! A33 A(11,17,19) 113.1918 estimate D2E/DX2 ! ! A34 A(12,17,18) 115.9784 estimate D2E/DX2 ! ! A35 A(12,17,19) 113.1918 estimate D2E/DX2 ! ! A36 A(18,17,19) 103.733 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1343 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8648 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8789 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.122 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9868 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9868 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1351 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.5871 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.864 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 0.412 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.5194 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 179.5194 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,12,15) -87.8352 estimate D2E/DX2 ! ! D18 D(2,3,12,16) 33.6613 estimate D2E/DX2 ! ! D19 D(2,3,12,17) 154.3597 estimate D2E/DX2 ! ! D20 D(4,3,12,15) 92.6745 estimate D2E/DX2 ! ! D21 D(4,3,12,16) -145.829 estimate D2E/DX2 ! ! D22 D(4,3,12,17) -25.1306 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1351 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.864 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.5871 estimate D2E/DX2 ! ! D26 D(11,4,5,9) -0.412 estimate D2E/DX2 ! ! D27 D(3,4,11,13) -92.6745 estimate D2E/DX2 ! ! D28 D(3,4,11,14) 145.829 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 25.1306 estimate D2E/DX2 ! ! D30 D(5,4,11,13) 87.8352 estimate D2E/DX2 ! ! D31 D(5,4,11,14) -33.6613 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -154.3597 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1343 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.8789 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.8648 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.122 estimate D2E/DX2 ! ! D37 D(4,11,17,12) -35.4789 estimate D2E/DX2 ! ! D38 D(4,11,17,18) -157.7447 estimate D2E/DX2 ! ! D39 D(4,11,17,19) 82.5158 estimate D2E/DX2 ! ! D40 D(13,11,17,12) 81.8584 estimate D2E/DX2 ! ! D41 D(13,11,17,18) -40.4074 estimate D2E/DX2 ! ! D42 D(13,11,17,19) -160.1469 estimate D2E/DX2 ! ! D43 D(14,11,17,12) -156.657 estimate D2E/DX2 ! ! D44 D(14,11,17,18) 81.0772 estimate D2E/DX2 ! ! D45 D(14,11,17,19) -38.6623 estimate D2E/DX2 ! ! D46 D(3,12,17,11) 35.4789 estimate D2E/DX2 ! ! D47 D(3,12,17,18) 157.7447 estimate D2E/DX2 ! ! D48 D(3,12,17,19) -82.5158 estimate D2E/DX2 ! ! D49 D(15,12,17,11) -81.8584 estimate D2E/DX2 ! ! D50 D(15,12,17,18) 40.4074 estimate D2E/DX2 ! ! D51 D(15,12,17,19) 160.1469 estimate D2E/DX2 ! ! D52 D(16,12,17,11) 156.657 estimate D2E/DX2 ! ! D53 D(16,12,17,18) -81.0772 estimate D2E/DX2 ! ! D54 D(16,12,17,19) 38.6623 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140390 2.614000 -0.707650 2 6 0 -0.010000 1.409250 -1.421580 3 6 0 -0.160850 0.223990 -0.703050 4 6 0 -0.160850 0.223990 0.703050 5 6 0 -0.010000 1.409250 1.421580 6 6 0 0.140390 2.614000 0.707650 7 1 0 0.255650 3.535600 -1.238960 8 1 0 -0.008500 1.403750 -2.491560 9 1 0 -0.008500 1.403750 2.491560 10 1 0 0.255650 3.535600 1.238960 11 6 0 -0.328960 -1.191590 1.304550 12 6 0 -0.328960 -1.191590 -1.304550 13 1 0 -1.362390 -1.395710 1.492310 14 1 0 0.211830 -1.326140 2.217980 15 1 0 -1.362390 -1.395710 -1.492310 16 1 0 0.211830 -1.326140 -2.217980 17 16 0 0.290100 -2.208730 0.000000 18 8 0 -0.230140 -3.795630 0.000000 19 8 0 1.955140 -2.337370 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408452 0.000000 3 C 2.408924 1.394232 0.000000 4 C 2.791589 2.437550 1.406100 0.000000 5 C 2.451053 2.843160 2.437550 1.394232 0.000000 6 C 1.415300 2.451053 2.791589 2.408924 1.408452 7 H 1.070010 2.150647 3.380449 3.861559 3.416198 8 H 2.160835 1.069995 2.147979 3.408897 3.913144 9 H 3.423714 3.913144 3.408897 2.147979 1.069995 10 H 2.156831 3.416198 3.861559 3.380449 2.150647 11 C 4.330329 3.781255 2.462232 1.547233 2.622937 12 C 3.880605 2.622937 1.547233 2.462232 3.781255 13 H 4.814140 4.264682 2.981062 2.165654 3.114765 14 H 4.908067 4.558285 3.327794 2.199274 2.857590 15 H 4.353368 3.114765 2.165654 2.981062 4.264682 16 H 4.220297 2.857590 2.199274 3.327794 4.558285 17 S 4.876670 3.898811 2.572112 2.572112 3.898811 18 O 6.459212 5.400012 4.081228 4.081228 5.400012 19 O 5.320728 4.463163 3.395918 3.395918 4.463163 6 7 8 9 10 6 C 0.000000 7 H 2.156831 0.000000 8 H 3.423714 2.486678 0.000000 9 H 2.160835 4.304804 4.983120 0.000000 10 H 1.070010 2.477920 4.304804 2.486678 0.000000 11 C 3.880605 5.399772 4.609657 2.871842 4.763654 12 C 4.330329 4.763654 2.871842 4.609657 5.399772 13 H 4.353368 5.864785 5.053832 3.266266 5.196158 14 H 4.220297 5.965641 5.447992 2.752397 4.959528 15 H 4.814140 5.196158 3.266266 5.053832 5.864785 16 H 4.908067 4.959528 2.752397 5.447992 5.965641 17 S 4.876670 5.876524 4.398528 4.398528 5.876524 18 O 6.459212 7.451037 5.769796 5.769796 7.451037 19 O 5.320728 6.238194 4.905072 4.905072 6.238194 11 12 13 14 15 11 C 0.000000 12 C 2.609100 0.000000 13 H 1.069998 2.988657 0.000000 14 H 1.070006 3.566339 1.734821 0.000000 15 H 2.988657 1.069998 2.984620 4.031037 0.000000 16 H 3.566339 1.070006 4.031037 4.435960 1.734821 17 S 1.766256 1.766256 2.370383 2.388415 2.370383 18 O 2.914214 2.914214 3.044437 3.348605 3.044437 19 O 2.869107 2.869107 3.757621 2.996857 3.757621 16 17 18 19 16 H 0.000000 17 S 2.388415 0.000000 18 O 3.348605 1.670000 0.000000 19 O 2.996857 1.670002 2.627160 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184663 -3.100561 0.707650 2 6 0 -0.036944 -1.906857 1.421580 3 6 0 -0.257854 -0.732636 0.703050 4 6 0 -0.257854 -0.732636 -0.703050 5 6 0 -0.036944 -1.906857 -1.421580 6 6 0 0.184663 -3.100561 -0.707650 7 1 0 0.354402 -4.013699 1.238960 8 1 0 -0.035773 -1.901278 2.491560 9 1 0 -0.035773 -1.901278 -2.491560 10 1 0 0.354402 -4.013699 -1.238960 11 6 0 -0.509660 0.670476 -1.304550 12 6 0 -0.509660 0.670476 1.304550 13 1 0 -1.553380 0.812919 -1.492310 14 1 0 0.022194 0.836876 -2.217980 15 1 0 -1.553380 0.812919 1.492310 16 1 0 0.022194 0.836876 2.217980 17 16 0 0.047959 1.722555 0.000000 18 8 0 -0.565521 3.275791 0.000000 19 8 0 1.702433 1.949761 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4237257 0.6509519 0.5915480 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 336.5329896106 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.80D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.114368947549E-01 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 0.9997 ********************************************************************** 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 -- -1.16404 -1.10440 -1.01385 -0.98927 -0.94025 Alpha occ. eigenvalues -- -0.91141 -0.90635 -0.81578 -0.78072 -0.75098 Alpha occ. eigenvalues -- -0.66770 -0.63317 -0.61147 -0.59681 -0.58671 Alpha occ. eigenvalues -- -0.56325 -0.55707 -0.53671 -0.53205 -0.50755 Alpha occ. eigenvalues -- -0.49599 -0.48738 -0.47768 -0.39384 -0.38597 Alpha occ. eigenvalues -- -0.38341 -0.38146 -0.37102 -0.36391 Alpha virt. eigenvalues -- -0.02790 -0.02756 -0.01891 0.05442 0.05539 Alpha virt. eigenvalues -- 0.06158 0.07351 0.08153 0.10424 0.12351 Alpha virt. eigenvalues -- 0.13834 0.14292 0.14420 0.15055 0.15533 Alpha virt. eigenvalues -- 0.15784 0.16900 0.18450 0.18881 0.18884 Alpha virt. eigenvalues -- 0.19815 0.19959 0.20105 0.21371 0.21520 Alpha virt. eigenvalues -- 0.21628 0.23429 0.24025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.145539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.978204 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.978204 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845640 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838390 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838390 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845640 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.712144 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.712144 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.782005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772757 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.782005 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772757 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.814935 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.892219 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.893242 Mulliken charges: 1 1 C -0.125123 2 C -0.145539 3 C 0.021796 4 C 0.021796 5 C -0.145539 6 C -0.125123 7 H 0.154360 8 H 0.161610 9 H 0.161610 10 H 0.154360 11 C -0.712144 12 C -0.712144 13 H 0.217995 14 H 0.227243 15 H 0.217995 16 H 0.227243 17 S 2.185065 18 O -0.892219 19 O -0.893242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029237 2 C 0.016071 3 C 0.021796 4 C 0.021796 5 C 0.016071 6 C 0.029237 11 C -0.266907 12 C -0.266907 17 S 2.185065 18 O -0.892219 19 O -0.893242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0232 Y= -7.5670 Z= 0.0000 Tot= 8.5700 N-N= 3.365329896106D+02 E-N=-6.012689395678D+02 KE=-3.399951860265D+01 Symmetry A' KE=-2.176182454299D+01 Symmetry A" KE=-1.223769405966D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002009530 -0.013963682 0.016746302 2 6 -0.000228737 0.001010050 0.013716405 3 6 -0.004245509 -0.020659979 -0.015105561 4 6 -0.004245509 -0.020659979 0.015105561 5 6 -0.000228737 0.001010050 -0.013716405 6 6 -0.002009530 -0.013963682 -0.016746302 7 1 0.001211049 0.008241885 -0.004601452 8 1 0.000240105 0.000295549 -0.009490213 9 1 0.000240105 0.000295549 0.009490213 10 1 0.001211049 0.008241885 0.004601452 11 6 0.017441920 0.022773615 -0.032448019 12 6 0.017441920 0.022773615 0.032448019 13 1 -0.019116368 -0.002404355 0.009056329 14 1 0.008083535 -0.000086761 0.018400571 15 1 -0.019116368 -0.002404355 -0.009056329 16 1 0.008083535 -0.000086761 -0.018400571 17 16 0.108988093 -0.152502668 0.000000000 18 8 0.022299541 0.135743309 0.000000000 19 8 -0.134040562 0.026346716 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.152502668 RMS 0.037750515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135935400 RMS 0.019520305 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.00981 0.01252 0.01432 0.01921 Eigenvalues --- 0.01946 0.01954 0.02071 0.02076 0.02087 Eigenvalues --- 0.03433 0.04996 0.05882 0.06257 0.06296 Eigenvalues --- 0.07381 0.07685 0.07775 0.09003 0.09249 Eigenvalues --- 0.09945 0.13264 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22518 0.22768 0.22946 Eigenvalues --- 0.24607 0.26847 0.27467 0.27632 0.28372 Eigenvalues --- 0.37229 0.37229 0.37229 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.39084 0.39757 Eigenvalues --- 0.39757 0.41206 0.42982 0.44048 0.45695 Eigenvalues --- 0.46241 RFO step: Lambda=-9.04669968D-02 EMin= 8.00264512D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03439620 RMS(Int)= 0.00068474 Iteration 2 RMS(Cart)= 0.00073065 RMS(Int)= 0.00003467 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00003466 ClnCor: largest displacement from symmetrization is 5.36D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66159 -0.00588 0.00000 -0.00802 -0.00802 2.65357 R2 2.67453 -0.01392 0.00000 -0.01922 -0.01922 2.65531 R3 2.02203 0.00951 0.00000 0.01420 0.01420 2.03622 R4 2.63472 -0.00510 0.00000 -0.00594 -0.00594 2.62878 R5 2.02200 0.00949 0.00000 0.01416 0.01416 2.03616 R6 2.65714 0.00759 0.00000 0.00904 0.00909 2.66623 R7 2.92385 -0.02546 0.00000 -0.04845 -0.04844 2.87541 R8 2.63472 -0.00510 0.00000 -0.00594 -0.00594 2.62878 R9 2.92385 -0.02546 0.00000 -0.04845 -0.04844 2.87541 R10 2.66159 -0.00588 0.00000 -0.00802 -0.00802 2.65357 R11 2.02200 0.00949 0.00000 0.01416 0.01416 2.03616 R12 2.02203 0.00951 0.00000 0.01420 0.01420 2.03622 R13 2.02200 0.02051 0.00000 0.03061 0.03061 2.05261 R14 2.02202 0.01980 0.00000 0.02955 0.02955 2.05157 R15 3.33774 -0.00319 0.00000 -0.00421 -0.00425 3.33349 R16 2.02200 0.02051 0.00000 0.03061 0.03061 2.05261 R17 2.02202 0.01980 0.00000 0.02955 0.02955 2.05157 R18 3.33774 -0.00319 0.00000 -0.00421 -0.00425 3.33349 R19 3.15584 -0.13594 0.00000 -0.19235 -0.19235 2.96350 R20 3.15585 -0.13567 0.00000 -0.19197 -0.19197 2.96387 A1 2.10237 0.00257 0.00000 0.00361 0.00362 2.10599 A2 2.09040 -0.00114 0.00000 -0.00141 -0.00142 2.08899 A3 2.09041 -0.00143 0.00000 -0.00220 -0.00220 2.08821 A4 2.06859 -0.00026 0.00000 -0.00058 -0.00057 2.06802 A5 2.10730 -0.00025 0.00000 -0.00074 -0.00075 2.10655 A6 2.10730 0.00050 0.00000 0.00132 0.00132 2.10861 A7 2.11222 -0.00231 0.00000 -0.00304 -0.00305 2.10917 A8 2.20085 -0.00208 0.00000 -0.00540 -0.00543 2.19542 A9 1.97008 0.00438 0.00000 0.00841 0.00846 1.97854 A10 2.11222 -0.00231 0.00000 -0.00304 -0.00305 2.10917 A11 1.97008 0.00438 0.00000 0.00841 0.00846 1.97854 A12 2.20085 -0.00208 0.00000 -0.00540 -0.00543 2.19542 A13 2.06859 -0.00026 0.00000 -0.00058 -0.00057 2.06802 A14 2.10730 0.00050 0.00000 0.00132 0.00132 2.10861 A15 2.10730 -0.00025 0.00000 -0.00074 -0.00075 2.10655 A16 2.10237 0.00257 0.00000 0.00361 0.00362 2.10599 A17 2.09041 -0.00143 0.00000 -0.00220 -0.00220 2.08821 A18 2.09040 -0.00114 0.00000 -0.00141 -0.00142 2.08899 A19 1.92590 0.00048 0.00000 -0.00433 -0.00430 1.92161 A20 1.97361 0.00189 0.00000 0.00147 0.00152 1.97512 A21 1.77384 -0.00724 0.00000 -0.00949 -0.00947 1.76438 A22 1.89057 -0.00349 0.00000 -0.01024 -0.01033 1.88024 A23 1.93720 0.00376 0.00000 0.01162 0.01160 1.94880 A24 1.96163 0.00475 0.00000 0.01172 0.01168 1.97331 A25 1.92590 0.00048 0.00000 -0.00433 -0.00430 1.92161 A26 1.97361 0.00189 0.00000 0.00147 0.00152 1.97512 A27 1.77384 -0.00724 0.00000 -0.00949 -0.00947 1.76438 A28 1.89057 -0.00349 0.00000 -0.01024 -0.01033 1.88024 A29 1.93720 0.00376 0.00000 0.01162 0.01160 1.94880 A30 1.96163 0.00475 0.00000 0.01172 0.01168 1.97331 A31 1.66197 0.00716 0.00000 0.01018 0.01001 1.67198 A32 2.02420 -0.00698 0.00000 -0.02064 -0.02069 2.00352 A33 1.97557 -0.00654 0.00000 -0.01831 -0.01831 1.95726 A34 2.02420 -0.00698 0.00000 -0.02064 -0.02069 2.00352 A35 1.97557 -0.00654 0.00000 -0.01831 -0.01831 1.95726 A36 1.81048 0.01706 0.00000 0.05818 0.05834 1.86882 D1 0.00234 0.00026 0.00000 0.00093 0.00093 0.00327 D2 -3.13923 0.00036 0.00000 0.00161 0.00161 -3.13762 D3 -3.13948 -0.00006 0.00000 -0.00058 -0.00058 -3.14006 D4 0.00213 0.00005 0.00000 0.00011 0.00010 0.00223 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14136 -0.00031 0.00000 -0.00151 -0.00150 3.13986 D7 -3.14136 0.00031 0.00000 0.00151 0.00150 -3.13986 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00236 -0.00025 0.00000 -0.00093 -0.00092 -0.00328 D10 -3.13439 0.00057 0.00000 0.00204 0.00202 -3.13237 D11 3.13922 -0.00036 0.00000 -0.00161 -0.00160 3.13762 D12 0.00719 0.00046 0.00000 0.00135 0.00134 0.00853 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13320 0.00075 0.00000 0.00266 0.00266 -3.13054 D15 3.13320 -0.00075 0.00000 -0.00266 -0.00266 3.13054 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.53301 0.00191 0.00000 0.01070 0.01069 -1.52232 D18 0.58750 -0.00092 0.00000 -0.00465 -0.00465 0.58285 D19 2.69408 0.00121 0.00000 0.00420 0.00417 2.69826 D20 1.61747 0.00270 0.00000 0.01350 0.01349 1.63096 D21 -2.54520 -0.00013 0.00000 -0.00184 -0.00185 -2.54705 D22 -0.43861 0.00200 0.00000 0.00701 0.00697 -0.43164 D23 0.00236 0.00025 0.00000 0.00093 0.00092 0.00328 D24 -3.13922 0.00036 0.00000 0.00161 0.00160 -3.13762 D25 3.13439 -0.00057 0.00000 -0.00204 -0.00202 3.13237 D26 -0.00719 -0.00046 0.00000 -0.00135 -0.00134 -0.00853 D27 -1.61747 -0.00270 0.00000 -0.01350 -0.01349 -1.63096 D28 2.54520 0.00013 0.00000 0.00184 0.00185 2.54705 D29 0.43861 -0.00200 0.00000 -0.00701 -0.00697 0.43164 D30 1.53301 -0.00191 0.00000 -0.01070 -0.01069 1.52232 D31 -0.58750 0.00092 0.00000 0.00465 0.00465 -0.58285 D32 -2.69408 -0.00121 0.00000 -0.00420 -0.00417 -2.69826 D33 -0.00234 -0.00026 0.00000 -0.00093 -0.00093 -0.00327 D34 3.13948 0.00006 0.00000 0.00058 0.00058 3.14006 D35 3.13923 -0.00036 0.00000 -0.00161 -0.00161 3.13762 D36 -0.00213 -0.00005 0.00000 -0.00011 -0.00010 -0.00223 D37 -0.61922 0.00156 0.00000 0.00920 0.00925 -0.60998 D38 -2.75316 0.00822 0.00000 0.03585 0.03582 -2.71735 D39 1.44017 -0.00422 0.00000 -0.01224 -0.01221 1.42797 D40 1.42870 -0.00016 0.00000 0.00410 0.00409 1.43279 D41 -0.70524 0.00649 0.00000 0.03074 0.03067 -0.67457 D42 -2.79509 -0.00594 0.00000 -0.01735 -0.01736 -2.81245 D43 -2.73418 0.00137 0.00000 0.00746 0.00752 -2.72666 D44 1.41506 0.00803 0.00000 0.03410 0.03409 1.44916 D45 -0.67478 -0.00441 0.00000 -0.01399 -0.01393 -0.68871 D46 0.61922 -0.00156 0.00000 -0.00920 -0.00925 0.60998 D47 2.75316 -0.00822 0.00000 -0.03585 -0.03582 2.71735 D48 -1.44017 0.00422 0.00000 0.01224 0.01221 -1.42797 D49 -1.42870 0.00016 0.00000 -0.00410 -0.00409 -1.43279 D50 0.70524 -0.00649 0.00000 -0.03074 -0.03067 0.67457 D51 2.79509 0.00594 0.00000 0.01735 0.01736 2.81245 D52 2.73418 -0.00137 0.00000 -0.00746 -0.00752 2.72666 D53 -1.41506 -0.00803 0.00000 -0.03410 -0.03409 -1.44916 D54 0.67478 0.00441 0.00000 0.01399 0.01393 0.68871 Item Value Threshold Converged? Maximum Force 0.135935 0.000450 NO RMS Force 0.019520 0.000300 NO Maximum Displacement 0.233432 0.001800 NO RMS Displacement 0.034336 0.001200 NO Predicted change in Energy=-4.538380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136760 2.584452 -0.702564 2 6 0 -0.008526 1.385365 -1.418720 3 6 0 -0.156152 0.200212 -0.705455 4 6 0 -0.156152 0.200212 0.705455 5 6 0 -0.008526 1.385365 1.418720 6 6 0 0.136760 2.584452 0.702564 7 1 0 0.251016 3.513934 -1.235542 8 1 0 -0.004949 1.384322 -2.496202 9 1 0 -0.004949 1.384322 2.496202 10 1 0 0.251016 3.513934 1.235542 11 6 0 -0.313488 -1.187757 1.308827 12 6 0 -0.313488 -1.187757 -1.308827 13 1 0 -1.361060 -1.389404 1.513155 14 1 0 0.234795 -1.314528 2.237234 15 1 0 -1.361060 -1.389404 -1.513155 16 1 0 0.234795 -1.314528 -2.237234 17 16 0 0.300796 -2.198376 0.000000 18 8 0 -0.235329 -3.672103 0.000000 19 8 0 1.867181 -2.278145 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404206 0.000000 3 C 2.402166 1.391089 0.000000 4 C 2.784405 2.436903 1.410909 0.000000 5 C 2.441058 2.837440 2.436903 1.391089 0.000000 6 C 1.405129 2.441058 2.784405 2.402166 1.404206 7 H 1.077523 2.152143 3.380463 3.861865 3.412224 8 H 2.162759 1.077488 2.152151 3.416955 3.914923 9 H 3.419429 3.914923 3.416955 2.152151 1.077488 10 H 2.152498 3.412224 3.861865 3.380463 2.152143 11 C 4.298601 3.762110 2.451233 1.521601 2.593460 12 C 3.847055 2.593460 1.521601 2.451233 3.762110 13 H 4.790032 4.257298 2.983440 2.151991 3.088302 14 H 4.884062 4.551332 3.332670 2.189434 2.831712 15 H 4.323430 3.088302 2.151991 2.983440 4.257298 16 H 4.191284 2.831712 2.189434 3.332670 4.551332 17 S 4.836936 3.866736 2.541593 2.541593 3.866736 18 O 6.306863 5.257584 3.936847 3.936847 5.257584 19 O 5.208915 4.353429 3.276247 3.276247 4.353429 6 7 8 9 10 6 C 0.000000 7 H 2.152498 0.000000 8 H 3.419429 2.487977 0.000000 9 H 2.162759 4.304262 4.992403 0.000000 10 H 1.077523 2.471083 4.304262 2.487977 0.000000 11 C 3.847055 5.375720 4.603154 2.849674 4.736025 12 C 4.298601 4.736025 2.849674 4.603154 5.375720 13 H 4.323430 5.847807 5.060389 3.240212 5.169002 14 H 4.191284 5.947644 5.454051 2.721825 4.931297 15 H 4.790032 5.169002 3.240212 5.060389 5.847807 16 H 4.884062 4.931297 2.721825 5.454051 5.947644 17 S 4.836936 5.844615 4.377240 4.377240 5.844615 18 O 6.306863 7.307682 5.643716 5.643716 7.307682 19 O 5.208915 6.138951 4.811398 4.811398 6.138951 11 12 13 14 15 11 C 0.000000 12 C 2.617654 0.000000 13 H 1.086195 3.016895 0.000000 14 H 1.085645 3.590436 1.754039 0.000000 15 H 3.016895 1.086195 3.026311 4.076491 0.000000 16 H 3.590436 1.085645 4.076491 4.474467 1.754039 17 S 1.764008 1.764008 2.388691 2.406400 2.388691 18 O 2.809113 2.809113 2.961018 3.283960 2.961018 19 O 2.767181 2.767181 3.674376 2.932312 3.674376 16 17 18 19 16 H 0.000000 17 S 2.406400 0.000000 18 O 3.283960 1.568216 0.000000 19 O 2.932312 1.568414 2.522630 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174668 -3.063568 0.702564 2 6 0 -0.038528 -1.874676 1.418720 3 6 0 -0.253269 -0.699829 0.705455 4 6 0 -0.253269 -0.699829 -0.705455 5 6 0 -0.038528 -1.874676 -1.418720 6 6 0 0.174668 -3.063568 -0.702564 7 1 0 0.341563 -3.985055 1.235542 8 1 0 -0.035016 -1.873432 2.496202 9 1 0 -0.035016 -1.873432 -2.496202 10 1 0 0.341563 -3.985055 -1.235542 11 6 0 -0.489232 0.676955 -1.308827 12 6 0 -0.489232 0.676955 1.308827 13 1 0 -1.546571 0.818741 -1.513155 14 1 0 0.050961 0.834681 -2.237234 15 1 0 -1.546571 0.818741 1.513155 16 1 0 0.050961 0.834681 2.237234 17 16 0 0.066625 1.720852 0.000000 18 8 0 -0.552387 3.161728 0.000000 19 8 0 1.625944 1.889511 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4785292 0.6775859 0.6095887 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 339.6522823723 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000911 Ang= 0.10 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 15 Cut=1.00D-07 Err=8.74D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.639777841492E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000904290 -0.005788084 0.008865650 2 6 -0.000345917 0.000615371 0.006751140 3 6 -0.003424853 -0.010629608 -0.011189428 4 6 -0.003424853 -0.010629608 0.011189428 5 6 -0.000345917 0.000615371 -0.006751140 6 6 -0.000904290 -0.005788084 -0.008865650 7 1 0.000777094 0.005267494 -0.003158032 8 1 0.000175784 0.000191500 -0.005626197 9 1 0.000175784 0.000191500 0.005626197 10 1 0.000777094 0.005267494 0.003158032 11 6 0.009678537 0.013978506 -0.019308816 12 6 0.009678537 0.013978506 0.019308816 13 1 -0.010633203 -0.002223215 0.007383928 14 1 0.003924979 -0.000177419 0.010598519 15 1 -0.010633203 -0.002223215 -0.007383928 16 1 0.003924979 -0.000177419 -0.010598519 17 16 0.077768001 -0.112235231 0.000000000 18 8 0.012690101 0.091555774 0.000000000 19 8 -0.088954369 0.018210364 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.112235231 RMS 0.025926660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090377669 RMS 0.012798513 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.25D-02 DEPred=-4.54D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4451D-01 Trust test= 1.16D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.00993 0.01248 0.01431 0.01921 Eigenvalues --- 0.01946 0.01954 0.02071 0.02076 0.02086 Eigenvalues --- 0.03435 0.05012 0.05920 0.06192 0.06242 Eigenvalues --- 0.07342 0.07678 0.07787 0.08765 0.09210 Eigenvalues --- 0.09970 0.13225 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22313 0.22803 0.23141 Eigenvalues --- 0.24600 0.24624 0.26867 0.27654 0.27655 Eigenvalues --- 0.29661 0.37229 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37239 0.37466 0.39065 Eigenvalues --- 0.39758 0.41199 0.43185 0.44214 0.45690 Eigenvalues --- 0.46574 RFO step: Lambda=-4.34511910D-03 EMin= 7.94540080D-03 Quartic linear search produced a step of 1.21775. Iteration 1 RMS(Cart)= 0.03025076 RMS(Int)= 0.00966456 Iteration 2 RMS(Cart)= 0.00951845 RMS(Int)= 0.00024971 Iteration 3 RMS(Cart)= 0.00002872 RMS(Int)= 0.00024782 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024782 ClnCor: largest displacement from symmetrization is 3.37D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65357 -0.00049 -0.00977 0.01571 0.00593 2.65950 R2 2.65531 -0.00578 -0.02341 0.01471 -0.00871 2.64660 R3 2.03622 0.00619 0.01729 0.00133 0.01862 2.05484 R4 2.62878 -0.00033 -0.00723 0.01281 0.00558 2.63436 R5 2.03616 0.00563 0.01724 -0.00188 0.01536 2.05152 R6 2.66623 0.00766 0.01107 0.01340 0.02425 2.69048 R7 2.87541 -0.01080 -0.05898 0.04527 -0.01380 2.86161 R8 2.62878 -0.00033 -0.00723 0.01281 0.00558 2.63436 R9 2.87541 -0.01080 -0.05898 0.04527 -0.01380 2.86161 R10 2.65357 -0.00049 -0.00977 0.01571 0.00593 2.65950 R11 2.03616 0.00563 0.01724 -0.00188 0.01536 2.05152 R12 2.03622 0.00619 0.01729 0.00133 0.01862 2.05484 R13 2.05261 0.01206 0.03727 -0.00469 0.03258 2.08519 R14 2.05157 0.01107 0.03599 -0.00791 0.02808 2.07965 R15 3.33349 0.00182 -0.00517 0.03006 0.02505 3.35855 R16 2.05261 0.01206 0.03727 -0.00469 0.03258 2.08519 R17 2.05157 0.01107 0.03599 -0.00791 0.02808 2.07965 R18 3.33349 0.00182 -0.00517 0.03006 0.02505 3.35855 R19 2.96350 -0.09038 -0.23423 -0.03269 -0.26692 2.69658 R20 2.96387 -0.08977 -0.23378 -0.03022 -0.26400 2.69988 A1 2.10599 0.00115 0.00441 -0.00435 0.00003 2.10602 A2 2.08899 -0.00069 -0.00173 -0.00073 -0.00245 2.08654 A3 2.08821 -0.00046 -0.00268 0.00509 0.00242 2.09063 A4 2.06802 0.00070 -0.00069 0.00783 0.00714 2.07516 A5 2.10655 -0.00057 -0.00091 -0.00325 -0.00416 2.10239 A6 2.10861 -0.00013 0.00160 -0.00458 -0.00298 2.10563 A7 2.10917 -0.00185 -0.00372 -0.00347 -0.00717 2.10200 A8 2.19542 0.00005 -0.00661 0.01580 0.00919 2.20461 A9 1.97854 0.00180 0.01030 -0.01227 -0.00201 1.97653 A10 2.10917 -0.00185 -0.00372 -0.00347 -0.00717 2.10200 A11 1.97854 0.00180 0.01030 -0.01227 -0.00201 1.97653 A12 2.19542 0.00005 -0.00661 0.01580 0.00919 2.20461 A13 2.06802 0.00070 -0.00069 0.00783 0.00714 2.07516 A14 2.10861 -0.00013 0.00160 -0.00458 -0.00298 2.10563 A15 2.10655 -0.00057 -0.00091 -0.00325 -0.00416 2.10239 A16 2.10599 0.00115 0.00441 -0.00435 0.00003 2.10602 A17 2.08821 -0.00046 -0.00268 0.00509 0.00242 2.09063 A18 2.08899 -0.00069 -0.00173 -0.00073 -0.00245 2.08654 A19 1.92161 -0.00018 -0.00523 0.01008 0.00484 1.92645 A20 1.97512 0.00118 0.00185 0.01442 0.01608 1.99120 A21 1.76438 -0.00241 -0.01153 0.02683 0.01553 1.77990 A22 1.88024 -0.00265 -0.01258 -0.01830 -0.03095 1.84929 A23 1.94880 0.00199 0.01412 -0.01622 -0.00234 1.94646 A24 1.97331 0.00226 0.01423 -0.01409 -0.00030 1.97301 A25 1.92161 -0.00018 -0.00523 0.01008 0.00484 1.92645 A26 1.97512 0.00118 0.00185 0.01442 0.01608 1.99120 A27 1.76438 -0.00241 -0.01153 0.02683 0.01553 1.77990 A28 1.88024 -0.00265 -0.01258 -0.01830 -0.03095 1.84929 A29 1.94880 0.00199 0.01412 -0.01622 -0.00234 1.94646 A30 1.97331 0.00226 0.01423 -0.01409 -0.00030 1.97301 A31 1.67198 0.00263 0.01219 -0.02689 -0.01522 1.65676 A32 2.00352 -0.00486 -0.02519 -0.00367 -0.02996 1.97356 A33 1.95726 -0.00448 -0.02229 0.00072 -0.02210 1.93516 A34 2.00352 -0.00486 -0.02519 -0.00367 -0.02996 1.97356 A35 1.95726 -0.00448 -0.02229 0.00072 -0.02210 1.93516 A36 1.86882 0.01377 0.07104 0.02720 0.09915 1.96798 D1 0.00327 0.00016 0.00113 -0.00175 -0.00062 0.00265 D2 -3.13762 0.00024 0.00196 -0.00419 -0.00224 -3.13986 D3 -3.14006 -0.00005 -0.00070 0.00267 0.00196 -3.13810 D4 0.00223 0.00003 0.00013 0.00023 0.00035 0.00258 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13986 -0.00021 -0.00183 0.00441 0.00259 -3.14074 D7 -3.13986 0.00021 0.00183 -0.00441 -0.00259 3.14074 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00328 -0.00016 -0.00112 0.00175 0.00064 -0.00264 D10 -3.13237 0.00035 0.00246 -0.00398 -0.00154 -3.13391 D11 3.13762 -0.00024 -0.00195 0.00420 0.00225 3.13987 D12 0.00853 0.00028 0.00163 -0.00154 0.00008 0.00861 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13054 0.00046 0.00324 -0.00525 -0.00199 -3.13254 D15 3.13054 -0.00046 -0.00324 0.00525 0.00199 3.13254 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.52232 0.00180 0.01302 0.00295 0.01607 -1.50625 D18 0.58285 -0.00093 -0.00566 -0.00352 -0.00933 0.57352 D19 2.69826 0.00086 0.00508 0.00334 0.00845 2.70671 D20 1.63096 0.00231 0.01643 -0.00245 0.01407 1.64504 D21 -2.54705 -0.00042 -0.00225 -0.00892 -0.01133 -2.55838 D22 -0.43164 0.00136 0.00849 -0.00206 0.00645 -0.42519 D23 0.00328 0.00016 0.00112 -0.00175 -0.00064 0.00264 D24 -3.13762 0.00024 0.00195 -0.00420 -0.00225 -3.13987 D25 3.13237 -0.00035 -0.00246 0.00398 0.00154 3.13391 D26 -0.00853 -0.00028 -0.00163 0.00154 -0.00008 -0.00861 D27 -1.63096 -0.00231 -0.01643 0.00245 -0.01407 -1.64504 D28 2.54705 0.00042 0.00225 0.00892 0.01133 2.55838 D29 0.43164 -0.00136 -0.00849 0.00206 -0.00645 0.42519 D30 1.52232 -0.00180 -0.01302 -0.00295 -0.01607 1.50625 D31 -0.58285 0.00093 0.00566 0.00352 0.00933 -0.57352 D32 -2.69826 -0.00086 -0.00508 -0.00334 -0.00845 -2.70671 D33 -0.00327 -0.00016 -0.00113 0.00175 0.00062 -0.00265 D34 3.14006 0.00005 0.00070 -0.00267 -0.00196 3.13810 D35 3.13762 -0.00024 -0.00196 0.00419 0.00224 3.13986 D36 -0.00223 -0.00003 -0.00013 -0.00023 -0.00035 -0.00258 D37 -0.60998 0.00159 0.01126 0.00357 0.01487 -0.59511 D38 -2.71735 0.00761 0.04362 0.02537 0.06855 -2.64880 D39 1.42797 -0.00355 -0.01486 -0.00903 -0.02359 1.40437 D40 1.43279 0.00090 0.00499 0.02301 0.02803 1.46083 D41 -0.67457 0.00693 0.03734 0.04481 0.08171 -0.59286 D42 -2.81245 -0.00423 -0.02114 0.01042 -0.01043 -2.82288 D43 -2.72666 0.00056 0.00916 -0.02330 -0.01405 -2.74071 D44 1.44916 0.00658 0.04152 -0.00150 0.03962 1.48878 D45 -0.68871 -0.00458 -0.01696 -0.03590 -0.05252 -0.74123 D46 0.60998 -0.00159 -0.01126 -0.00357 -0.01487 0.59511 D47 2.71735 -0.00761 -0.04362 -0.02537 -0.06855 2.64880 D48 -1.42797 0.00355 0.01486 0.00903 0.02359 -1.40437 D49 -1.43279 -0.00090 -0.00499 -0.02301 -0.02803 -1.46083 D50 0.67457 -0.00693 -0.03734 -0.04481 -0.08171 0.59286 D51 2.81245 0.00423 0.02114 -0.01042 0.01043 2.82288 D52 2.72666 -0.00056 -0.00916 0.02330 0.01405 2.74071 D53 -1.44916 -0.00658 -0.04152 0.00150 -0.03962 -1.48878 D54 0.68871 0.00458 0.01696 0.03590 0.05252 0.74123 Item Value Threshold Converged? Maximum Force 0.090378 0.000450 NO RMS Force 0.012799 0.000300 NO Maximum Displacement 0.259249 0.001800 NO RMS Displacement 0.036887 0.001200 NO Predicted change in Energy=-3.791044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131259 2.583841 -0.700261 2 6 0 -0.004085 1.380896 -1.418056 3 6 0 -0.141677 0.186858 -0.711871 4 6 0 -0.141677 0.186858 0.711871 5 6 0 -0.004085 1.380896 1.418056 6 6 0 0.131259 2.583841 0.700261 7 1 0 0.235975 3.521749 -1.240396 8 1 0 -0.002035 1.384631 -2.503663 9 1 0 -0.002035 1.384631 2.503663 10 1 0 0.235975 3.521749 1.240396 11 6 0 -0.288427 -1.196738 1.309556 12 6 0 -0.288427 -1.196738 -1.309556 13 1 0 -1.348248 -1.408880 1.531695 14 1 0 0.253154 -1.336329 2.257346 15 1 0 -1.348248 -1.408880 -1.531695 16 1 0 0.253154 -1.336329 -2.257346 17 16 0 0.323028 -2.231078 0.000000 18 8 0 -0.256838 -3.534914 0.000000 19 8 0 1.751417 -2.261495 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407346 0.000000 3 C 2.412500 1.394043 0.000000 4 C 2.795378 2.445658 1.423741 0.000000 5 C 2.439807 2.836111 2.445658 1.394043 0.000000 6 C 1.400521 2.439807 2.795378 2.412500 1.407346 7 H 1.087374 2.161584 3.397567 3.882714 3.421731 8 H 2.169823 1.085616 2.159787 3.434212 3.921721 9 H 3.423595 3.921721 3.434212 2.159787 1.085616 10 H 2.157958 3.421731 3.882714 3.397567 2.161584 11 C 4.302125 3.763630 2.453984 1.514299 2.595539 12 C 3.852292 2.595539 1.514299 2.453984 3.763630 13 H 4.807535 4.276758 3.005957 2.162014 3.098796 14 H 4.912233 4.577998 3.360392 2.205558 2.855502 15 H 4.338438 3.098796 2.162014 3.005957 4.276758 16 H 4.219847 2.855502 2.205558 3.360392 4.577998 17 S 4.869352 3.894130 2.563031 2.563031 3.894130 18 O 6.170912 5.122495 3.790991 3.790991 5.122495 19 O 5.156797 4.284820 3.175688 3.175688 4.284820 6 7 8 9 10 6 C 0.000000 7 H 2.157958 0.000000 8 H 3.423595 2.493947 0.000000 9 H 2.169823 4.317627 5.007326 0.000000 10 H 1.087374 2.480791 4.317627 2.493947 0.000000 11 C 3.852292 5.389005 4.613688 2.858562 4.748042 12 C 4.302125 4.748042 2.858562 4.613688 5.389005 13 H 4.338438 5.874126 5.089215 3.249724 5.187073 14 H 4.219847 5.986269 5.489622 2.743978 4.963407 15 H 4.807535 5.187073 3.249724 5.089215 5.874126 16 H 4.912233 4.963407 2.743978 5.489622 5.986269 17 S 4.869352 5.885676 4.409914 4.409914 5.885676 18 O 6.170912 7.181779 5.525864 5.525864 7.181779 19 O 5.156797 6.105822 4.757852 4.757852 6.105822 11 12 13 14 15 11 C 0.000000 12 C 2.619111 0.000000 13 H 1.103435 3.039890 0.000000 14 H 1.100501 3.610483 1.759636 0.000000 15 H 3.039890 1.103435 3.063391 4.114193 0.000000 16 H 3.610483 1.100501 4.114193 4.514692 1.759636 17 S 1.777266 1.777266 2.411486 2.429212 2.411486 18 O 2.680112 2.680112 2.838536 3.192097 2.838536 19 O 2.647567 2.647567 3.561034 2.862925 3.561034 16 17 18 19 16 H 0.000000 17 S 2.429212 0.000000 18 O 3.192097 1.426966 0.000000 19 O 2.862925 1.428713 2.377958 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162884 -3.060054 0.700261 2 6 0 -0.037170 -1.866165 1.418056 3 6 0 -0.238988 -0.681290 0.711871 4 6 0 -0.238988 -0.681290 -0.711871 5 6 0 -0.037170 -1.866165 -1.418056 6 6 0 0.162884 -3.060054 -0.700261 7 1 0 0.318054 -3.990946 1.240396 8 1 0 -0.034922 -1.869783 2.503663 9 1 0 -0.034922 -1.869783 -2.503663 10 1 0 0.318054 -3.990946 -1.240396 11 6 0 -0.460179 0.692372 -1.309556 12 6 0 -0.460179 0.692372 1.309556 13 1 0 -1.529902 0.847021 -1.531695 14 1 0 0.073082 0.860982 -2.257346 15 1 0 -1.529902 0.847021 1.531695 16 1 0 0.073082 0.860982 2.257346 17 16 0 0.094576 1.758198 0.000000 18 8 0 -0.554796 3.028847 0.000000 19 8 0 1.519244 1.865642 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5497971 0.6941533 0.6178074 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 342.2467990298 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000279 Ang= -0.03 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.43D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.915404775432E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000744225 -0.004023452 0.004091861 2 6 -0.000628864 -0.002016714 0.005528464 3 6 -0.002393928 -0.006664886 -0.004241234 4 6 -0.002393928 -0.006664886 0.004241234 5 6 -0.000628864 -0.002016714 -0.005528464 6 6 -0.000744225 -0.004023452 -0.004091861 7 1 0.000243493 0.000489144 -0.000532745 8 1 0.000177241 0.000082586 -0.000895110 9 1 0.000177241 0.000082586 0.000895110 10 1 0.000243493 0.000489144 0.000532745 11 6 0.002416919 0.011875168 -0.005650359 12 6 0.002416919 0.011875168 0.005650359 13 1 -0.001364982 0.000131826 0.003669406 14 1 0.000381834 0.002174196 0.001588914 15 1 -0.001364982 0.000131826 -0.003669406 16 1 0.000381834 0.002174196 -0.001588914 17 16 0.006292712 0.000446805 0.000000000 18 8 -0.023184385 -0.013280739 0.000000000 19 8 0.020716697 0.008738198 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023184385 RMS 0.005831609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021556040 RMS 0.004026879 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.76D-02 DEPred=-3.79D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 8.4853D-01 1.3459D+00 Trust test= 7.27D-01 RLast= 4.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.00991 0.01243 0.01422 0.01921 Eigenvalues --- 0.01945 0.01954 0.02071 0.02076 0.02086 Eigenvalues --- 0.03339 0.04911 0.06079 0.06189 0.06409 Eigenvalues --- 0.07355 0.07806 0.07882 0.08786 0.09039 Eigenvalues --- 0.10320 0.12927 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22426 0.22786 0.23132 Eigenvalues --- 0.24595 0.26864 0.27153 0.27689 0.29398 Eigenvalues --- 0.37001 0.37229 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37321 0.38799 0.39758 Eigenvalues --- 0.41194 0.43156 0.43802 0.44479 0.45685 Eigenvalues --- 0.47337 RFO step: Lambda=-8.20396205D-03 EMin= 7.85169632D-03 Quartic linear search produced a step of -0.08363. Iteration 1 RMS(Cart)= 0.04485126 RMS(Int)= 0.00175699 Iteration 2 RMS(Cart)= 0.00181238 RMS(Int)= 0.00022150 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00022148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022148 ClnCor: largest displacement from symmetrization is 4.32D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65950 -0.00412 -0.00050 -0.00818 -0.00865 2.65085 R2 2.64660 -0.00562 0.00073 -0.01378 -0.01301 2.63360 R3 2.05484 0.00071 -0.00156 0.00436 0.00280 2.05764 R4 2.63436 -0.00608 -0.00047 -0.01093 -0.01142 2.62294 R5 2.05152 0.00090 -0.00128 0.00443 0.00314 2.05466 R6 2.69048 -0.00053 -0.00203 -0.00287 -0.00503 2.68545 R7 2.86161 -0.01228 0.00115 -0.04618 -0.04506 2.81655 R8 2.63436 -0.00608 -0.00047 -0.01093 -0.01142 2.62294 R9 2.86161 -0.01228 0.00115 -0.04618 -0.04506 2.81655 R10 2.65950 -0.00412 -0.00050 -0.00818 -0.00865 2.65085 R11 2.05152 0.00090 -0.00128 0.00443 0.00314 2.05466 R12 2.05484 0.00071 -0.00156 0.00436 0.00280 2.05764 R13 2.08519 0.00202 -0.00272 0.00971 0.00698 2.09218 R14 2.07965 0.00128 -0.00235 0.00738 0.00503 2.08468 R15 3.35855 0.00318 -0.00210 0.01852 0.01648 3.37503 R16 2.08519 0.00202 -0.00272 0.00971 0.00698 2.09218 R17 2.07965 0.00128 -0.00235 0.00738 0.00503 2.08468 R18 3.35855 0.00318 -0.00210 0.01852 0.01648 3.37503 R19 2.69658 0.02156 0.02232 0.01110 0.03342 2.73000 R20 2.69988 0.02053 0.02208 0.00914 0.03122 2.73110 A1 2.10602 0.00023 0.00000 -0.00017 -0.00016 2.10586 A2 2.08654 -0.00033 0.00020 -0.00136 -0.00117 2.08537 A3 2.09063 0.00010 -0.00020 0.00153 0.00132 2.09195 A4 2.07516 0.00022 -0.00060 0.00213 0.00147 2.07663 A5 2.10239 -0.00021 0.00035 -0.00177 -0.00140 2.10099 A6 2.10563 -0.00001 0.00025 -0.00035 -0.00008 2.10556 A7 2.10200 -0.00045 0.00060 -0.00197 -0.00132 2.10068 A8 2.20461 -0.00223 -0.00077 -0.00907 -0.00958 2.19503 A9 1.97653 0.00268 0.00017 0.01099 0.01084 1.98737 A10 2.10200 -0.00045 0.00060 -0.00197 -0.00132 2.10068 A11 1.97653 0.00268 0.00017 0.01099 0.01084 1.98737 A12 2.20461 -0.00223 -0.00077 -0.00907 -0.00958 2.19503 A13 2.07516 0.00022 -0.00060 0.00213 0.00147 2.07663 A14 2.10563 -0.00001 0.00025 -0.00035 -0.00008 2.10556 A15 2.10239 -0.00021 0.00035 -0.00177 -0.00140 2.10099 A16 2.10602 0.00023 0.00000 -0.00017 -0.00016 2.10586 A17 2.09063 0.00010 -0.00020 0.00153 0.00132 2.09195 A18 2.08654 -0.00033 0.00020 -0.00136 -0.00117 2.08537 A19 1.92645 -0.00068 -0.00040 -0.01155 -0.01196 1.91449 A20 1.99120 0.00048 -0.00134 -0.00764 -0.00922 1.98198 A21 1.77990 -0.00213 -0.00130 0.01766 0.01594 1.79584 A22 1.84929 -0.00148 0.00259 -0.02236 -0.02003 1.82925 A23 1.94646 0.00206 0.00020 0.01312 0.01324 1.95970 A24 1.97301 0.00189 0.00003 0.01237 0.01280 1.98581 A25 1.92645 -0.00068 -0.00040 -0.01155 -0.01196 1.91449 A26 1.99120 0.00048 -0.00134 -0.00764 -0.00922 1.98198 A27 1.77990 -0.00213 -0.00130 0.01766 0.01594 1.79584 A28 1.84929 -0.00148 0.00259 -0.02236 -0.02003 1.82925 A29 1.94646 0.00206 0.00020 0.01312 0.01324 1.95970 A30 1.97301 0.00189 0.00003 0.01237 0.01280 1.98581 A31 1.65676 -0.00035 0.00127 -0.00389 -0.00390 1.65286 A32 1.97356 -0.00305 0.00251 -0.03995 -0.03801 1.93555 A33 1.93516 -0.00244 0.00185 -0.01953 -0.01743 1.91773 A34 1.97356 -0.00305 0.00251 -0.03995 -0.03801 1.93555 A35 1.93516 -0.00244 0.00185 -0.01953 -0.01743 1.91773 A36 1.96798 0.00931 -0.00829 0.10130 0.09338 2.06135 D1 0.00265 0.00004 0.00005 0.00225 0.00235 0.00499 D2 -3.13986 0.00013 0.00019 0.00513 0.00536 -3.13451 D3 -3.13810 -0.00013 -0.00016 -0.00367 -0.00382 3.14127 D4 0.00258 -0.00003 -0.00003 -0.00079 -0.00081 0.00177 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14074 -0.00017 -0.00022 -0.00593 -0.00618 3.13626 D7 3.14074 0.00017 0.00022 0.00593 0.00618 -3.13626 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00264 -0.00003 -0.00005 -0.00224 -0.00234 -0.00498 D10 -3.13391 0.00004 0.00013 0.00362 0.00386 -3.13004 D11 3.13987 -0.00013 -0.00019 -0.00512 -0.00536 3.13451 D12 0.00861 -0.00006 -0.00001 0.00074 0.00084 0.00945 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13254 0.00009 0.00017 0.00525 0.00561 -3.12693 D15 3.13254 -0.00009 -0.00017 -0.00525 -0.00561 3.12693 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.50625 0.00122 -0.00134 0.05318 0.05171 -1.45454 D18 0.57352 -0.00085 0.00078 0.01095 0.01197 0.58550 D19 2.70671 0.00029 -0.00071 0.03364 0.03322 2.73993 D20 1.64504 0.00130 -0.00118 0.05874 0.05762 1.70265 D21 -2.55838 -0.00077 0.00095 0.01651 0.01788 -2.54050 D22 -0.42519 0.00038 -0.00054 0.03920 0.03912 -0.38607 D23 0.00264 0.00003 0.00005 0.00224 0.00234 0.00498 D24 -3.13987 0.00013 0.00019 0.00512 0.00536 -3.13451 D25 3.13391 -0.00004 -0.00013 -0.00362 -0.00386 3.13004 D26 -0.00861 0.00006 0.00001 -0.00074 -0.00084 -0.00945 D27 -1.64504 -0.00130 0.00118 -0.05874 -0.05762 -1.70265 D28 2.55838 0.00077 -0.00095 -0.01651 -0.01788 2.54050 D29 0.42519 -0.00038 0.00054 -0.03920 -0.03912 0.38607 D30 1.50625 -0.00122 0.00134 -0.05318 -0.05171 1.45454 D31 -0.57352 0.00085 -0.00078 -0.01095 -0.01197 -0.58550 D32 -2.70671 -0.00029 0.00071 -0.03364 -0.03322 -2.73993 D33 -0.00265 -0.00004 -0.00005 -0.00225 -0.00235 -0.00499 D34 3.13810 0.00013 0.00016 0.00367 0.00382 -3.14127 D35 3.13986 -0.00013 -0.00019 -0.00513 -0.00536 3.13451 D36 -0.00258 0.00003 0.00003 0.00079 0.00081 -0.00177 D37 -0.59511 0.00147 -0.00124 0.06323 0.06195 -0.53316 D38 -2.64880 0.00609 -0.00573 0.12337 0.11742 -2.53138 D39 1.40437 -0.00204 0.00197 0.03464 0.03663 1.44100 D40 1.46083 0.00041 -0.00234 0.06550 0.06314 1.52397 D41 -0.59286 0.00503 -0.00683 0.12564 0.11861 -0.47425 D42 -2.82288 -0.00310 0.00087 0.03691 0.03782 -2.78506 D43 -2.74071 0.00127 0.00118 0.05455 0.05567 -2.68504 D44 1.48878 0.00589 -0.00331 0.11468 0.11114 1.59992 D45 -0.74123 -0.00224 0.00439 0.02596 0.03034 -0.71089 D46 0.59511 -0.00147 0.00124 -0.06323 -0.06195 0.53316 D47 2.64880 -0.00609 0.00573 -0.12337 -0.11742 2.53138 D48 -1.40437 0.00204 -0.00197 -0.03464 -0.03663 -1.44100 D49 -1.46083 -0.00041 0.00234 -0.06550 -0.06314 -1.52397 D50 0.59286 -0.00503 0.00683 -0.12564 -0.11861 0.47425 D51 2.82288 0.00310 -0.00087 -0.03691 -0.03782 2.78506 D52 2.74071 -0.00127 -0.00118 -0.05455 -0.05567 2.68504 D53 -1.48878 -0.00589 0.00331 -0.11468 -0.11114 -1.59992 D54 0.74123 0.00224 -0.00439 -0.02596 -0.03034 0.71089 Item Value Threshold Converged? Maximum Force 0.021556 0.000450 NO RMS Force 0.004027 0.000300 NO Maximum Displacement 0.304036 0.001800 NO RMS Displacement 0.044903 0.001200 NO Predicted change in Energy=-4.646358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105772 2.568100 -0.696820 2 6 0 -0.010729 1.367024 -1.412084 3 6 0 -0.132388 0.175565 -0.710540 4 6 0 -0.132388 0.175565 0.710540 5 6 0 -0.010729 1.367024 1.412084 6 6 0 0.105772 2.568100 0.696820 7 1 0 0.201951 3.507497 -1.238938 8 1 0 -0.003603 1.371636 -2.499329 9 1 0 -0.003603 1.371636 2.499329 10 1 0 0.201951 3.507497 1.238938 11 6 0 -0.250944 -1.182259 1.313623 12 6 0 -0.250944 -1.182259 -1.313623 13 1 0 -1.305214 -1.377001 1.589901 14 1 0 0.313050 -1.297528 2.254683 15 1 0 -1.305214 -1.377001 -1.589901 16 1 0 0.313050 -1.297528 -2.254683 17 16 0 0.313658 -2.252480 0.000000 18 8 0 -0.417727 -3.498313 0.000000 19 8 0 1.757719 -2.310705 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402768 0.000000 3 C 2.404399 1.387998 0.000000 4 C 2.785966 2.437193 1.421081 0.000000 5 C 2.429738 2.824167 2.437193 1.387998 0.000000 6 C 1.393639 2.429738 2.785966 2.404399 1.402768 7 H 1.088857 2.157971 3.390097 3.874793 3.413909 8 H 2.166225 1.087279 2.155676 3.427891 3.911422 9 H 3.414507 3.911422 3.427891 2.155676 1.087279 10 H 2.153805 3.413909 3.874793 3.390097 2.157971 11 C 4.270166 3.739789 2.440282 1.490453 2.562468 12 C 3.817445 2.562468 1.490453 2.440282 3.739789 13 H 4.773237 4.268170 3.012974 2.135241 3.039240 14 H 4.867999 4.544211 3.340804 2.180090 2.813298 15 H 4.283958 3.039240 2.135241 3.012974 4.268170 16 H 4.172886 2.813298 2.180090 3.340804 4.544211 17 S 4.875117 3.898720 2.568896 2.568896 3.898720 18 O 6.128701 5.082434 3.752821 3.752821 5.082434 19 O 5.197809 4.318226 3.202953 3.202953 4.318226 6 7 8 9 10 6 C 0.000000 7 H 2.153805 0.000000 8 H 3.414507 2.488522 0.000000 9 H 2.166225 4.310313 4.998659 0.000000 10 H 1.088857 2.477876 4.310313 2.488522 0.000000 11 C 3.817445 5.358590 4.595885 2.826563 4.712166 12 C 4.270166 4.712166 2.826563 4.595885 5.358590 13 H 4.283958 5.842276 5.096175 3.174312 5.123772 14 H 4.172886 5.941885 5.461258 2.698992 4.912468 15 H 4.773237 5.123772 3.174312 5.096175 5.842276 16 H 4.867999 4.912468 2.698992 5.461258 5.941885 17 S 4.875117 5.892774 4.413788 4.413788 5.892774 18 O 6.128701 7.141453 5.489495 5.489495 7.141453 19 O 5.197809 6.148728 4.786286 4.786286 6.148728 11 12 13 14 15 11 C 0.000000 12 C 2.627246 0.000000 13 H 1.107132 3.095135 0.000000 14 H 1.103164 3.614441 1.751294 0.000000 15 H 3.095135 1.107132 3.179802 4.172041 0.000000 16 H 3.614441 1.103164 4.172041 4.509367 1.751294 17 S 1.785988 1.785988 2.432077 2.448578 2.432077 18 O 2.667870 2.667870 2.795601 3.234361 2.795601 19 O 2.652116 2.652116 3.575073 2.863074 3.575073 16 17 18 19 16 H 0.000000 17 S 2.448578 0.000000 18 O 3.234361 1.444653 0.000000 19 O 2.863074 1.445234 2.478503 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137834 -3.053229 0.696820 2 6 0 -0.038857 -1.859522 1.412084 3 6 0 -0.220215 -0.675679 0.710540 4 6 0 -0.220215 -0.675679 -0.710540 5 6 0 -0.038857 -1.859522 -1.412084 6 6 0 0.137834 -3.053229 -0.696820 7 1 0 0.281083 -3.986609 1.238938 8 1 0 -0.031507 -1.863770 2.499329 9 1 0 -0.031507 -1.863770 -2.499329 10 1 0 0.281083 -3.986609 -1.238938 11 6 0 -0.406833 0.674475 -1.313623 12 6 0 -0.406833 0.674475 1.313623 13 1 0 -1.469555 0.816008 -1.589901 14 1 0 0.150658 0.817930 -2.254683 15 1 0 -1.469555 0.816008 1.589901 16 1 0 0.150658 0.817930 2.254683 17 16 0 0.103293 1.771708 0.000000 18 8 0 -0.689754 2.979226 0.000000 19 8 0 1.542605 1.902402 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5241942 0.6958248 0.6206891 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 342.3866773467 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002304 Ang= -0.26 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.963250284860E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000139802 0.001741272 -0.000458105 2 6 -0.000388892 0.000712822 -0.001398670 3 6 -0.000175496 -0.000050421 -0.000388051 4 6 -0.000175496 -0.000050421 0.000388051 5 6 -0.000388892 0.000712822 0.001398670 6 6 0.000139802 0.001741272 0.000458105 7 1 0.000022540 0.000351763 -0.000370640 8 1 0.000054745 0.000197690 -0.000566436 9 1 0.000054745 0.000197690 0.000566436 10 1 0.000022540 0.000351763 0.000370640 11 6 0.000930795 -0.001609862 0.000612753 12 6 0.000930795 -0.001609862 -0.000612753 13 1 -0.000654720 -0.002201478 0.002158199 14 1 0.001027486 0.000349958 0.000376514 15 1 -0.000654720 -0.002201478 -0.002158199 16 1 0.001027486 0.000349958 -0.000376514 17 16 0.002141478 0.000517315 0.000000000 18 8 -0.003197670 0.001444210 0.000000000 19 8 -0.000856328 -0.000945013 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197670 RMS 0.001045749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564341 RMS 0.001060800 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.78D-03 DEPred=-4.65D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 1.4270D+00 1.1649D+00 Trust test= 1.03D+00 RLast= 3.88D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.00983 0.01186 0.01425 0.01921 Eigenvalues --- 0.01946 0.01954 0.02072 0.02076 0.02086 Eigenvalues --- 0.03254 0.04718 0.05922 0.06058 0.06437 Eigenvalues --- 0.07446 0.08114 0.08263 0.08542 0.09035 Eigenvalues --- 0.10592 0.12789 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22253 0.22966 0.22974 Eigenvalues --- 0.24588 0.26898 0.27630 0.27866 0.30728 Eigenvalues --- 0.36885 0.37225 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.37231 0.37271 0.38893 0.39748 Eigenvalues --- 0.41169 0.43133 0.43939 0.44559 0.45682 Eigenvalues --- 0.54724 RFO step: Lambda=-2.50681252D-03 EMin= 6.53720294D-03 Quartic linear search produced a step of 0.19063. Iteration 1 RMS(Cart)= 0.06431894 RMS(Int)= 0.00216762 Iteration 2 RMS(Cart)= 0.00263239 RMS(Int)= 0.00043731 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00043730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043730 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65085 0.00228 -0.00165 0.00505 0.00350 2.65435 R2 2.63360 0.00176 -0.00248 0.00312 0.00083 2.63443 R3 2.05764 0.00049 0.00053 0.00165 0.00218 2.05982 R4 2.62294 0.00309 -0.00218 0.00779 0.00551 2.62845 R5 2.05466 0.00057 0.00060 0.00190 0.00250 2.05716 R6 2.68545 0.00356 -0.00096 0.00984 0.00891 2.69437 R7 2.81655 0.00353 -0.00859 0.01318 0.00468 2.82123 R8 2.62294 0.00309 -0.00218 0.00779 0.00551 2.62845 R9 2.81655 0.00353 -0.00859 0.01318 0.00468 2.82123 R10 2.65085 0.00228 -0.00165 0.00505 0.00350 2.65435 R11 2.05466 0.00057 0.00060 0.00190 0.00250 2.05716 R12 2.05764 0.00049 0.00053 0.00165 0.00218 2.05982 R13 2.09218 0.00155 0.00133 0.00510 0.00643 2.09860 R14 2.08468 0.00081 0.00096 0.00282 0.00378 2.08846 R15 3.37503 0.00014 0.00314 0.00088 0.00386 3.37888 R16 2.09218 0.00155 0.00133 0.00510 0.00643 2.09860 R17 2.08468 0.00081 0.00096 0.00282 0.00378 2.08846 R18 3.37503 0.00014 0.00314 0.00088 0.00386 3.37888 R19 2.73000 0.00037 0.00637 -0.00022 0.00615 2.73615 R20 2.73110 -0.00082 0.00595 -0.00365 0.00230 2.73340 A1 2.10586 0.00004 -0.00003 -0.00114 -0.00110 2.10476 A2 2.08537 -0.00017 -0.00022 -0.00049 -0.00075 2.08462 A3 2.09195 0.00013 0.00025 0.00163 0.00185 2.09380 A4 2.07663 0.00049 0.00028 0.00437 0.00442 2.08105 A5 2.10099 -0.00045 -0.00027 -0.00363 -0.00378 2.09721 A6 2.10556 -0.00004 -0.00001 -0.00074 -0.00064 2.10492 A7 2.10068 -0.00053 -0.00025 -0.00323 -0.00332 2.09736 A8 2.19503 0.00056 -0.00183 -0.00523 -0.00612 2.18891 A9 1.98737 -0.00003 0.00207 0.00852 0.00948 1.99685 A10 2.10068 -0.00053 -0.00025 -0.00323 -0.00332 2.09736 A11 1.98737 -0.00003 0.00207 0.00852 0.00948 1.99685 A12 2.19503 0.00056 -0.00183 -0.00523 -0.00612 2.18891 A13 2.07663 0.00049 0.00028 0.00437 0.00442 2.08105 A14 2.10556 -0.00004 -0.00001 -0.00074 -0.00064 2.10492 A15 2.10099 -0.00045 -0.00027 -0.00363 -0.00378 2.09721 A16 2.10586 0.00004 -0.00003 -0.00114 -0.00110 2.10476 A17 2.09195 0.00013 0.00025 0.00163 0.00185 2.09380 A18 2.08537 -0.00017 -0.00022 -0.00049 -0.00075 2.08462 A19 1.91449 0.00101 -0.00228 0.00882 0.00697 1.92146 A20 1.98198 0.00050 -0.00176 0.00110 -0.00008 1.98190 A21 1.79584 -0.00095 0.00304 0.01143 0.01269 1.80853 A22 1.82925 -0.00053 -0.00382 -0.00959 -0.01373 1.81552 A23 1.95970 -0.00056 0.00252 -0.00772 -0.00494 1.95476 A24 1.98581 0.00060 0.00244 -0.00345 -0.00043 1.98538 A25 1.91449 0.00101 -0.00228 0.00882 0.00697 1.92146 A26 1.98198 0.00050 -0.00176 0.00110 -0.00008 1.98190 A27 1.79584 -0.00095 0.00304 0.01143 0.01269 1.80853 A28 1.82925 -0.00053 -0.00382 -0.00959 -0.01373 1.81552 A29 1.95970 -0.00056 0.00252 -0.00772 -0.00494 1.95476 A30 1.98581 0.00060 0.00244 -0.00345 -0.00043 1.98538 A31 1.65286 0.00266 -0.00074 0.02759 0.02455 1.67741 A32 1.93555 -0.00138 -0.00725 -0.01351 -0.02012 1.91543 A33 1.91773 -0.00058 -0.00332 -0.00197 -0.00482 1.91290 A34 1.93555 -0.00138 -0.00725 -0.01351 -0.02012 1.91543 A35 1.91773 -0.00058 -0.00332 -0.00197 -0.00482 1.91290 A36 2.06135 0.00143 0.01780 0.00711 0.02458 2.08593 D1 0.00499 0.00008 0.00045 0.00021 0.00068 0.00567 D2 -3.13451 0.00006 0.00102 -0.00082 0.00023 -3.13427 D3 3.14127 0.00004 -0.00073 0.00101 0.00029 3.14156 D4 0.00177 0.00002 -0.00015 -0.00001 -0.00016 0.00162 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13626 -0.00004 -0.00118 0.00080 -0.00040 3.13586 D7 -3.13626 0.00004 0.00118 -0.00080 0.00040 -3.13586 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00498 -0.00008 -0.00045 -0.00020 -0.00067 -0.00565 D10 -3.13004 0.00008 0.00074 -0.00479 -0.00398 -3.13403 D11 3.13451 -0.00006 -0.00102 0.00083 -0.00022 3.13429 D12 0.00945 0.00010 0.00016 -0.00376 -0.00354 0.00591 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12693 0.00013 0.00107 -0.00396 -0.00284 -3.12977 D15 3.12693 -0.00013 -0.00107 0.00396 0.00284 3.12977 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.45454 0.00014 0.00986 0.06777 0.07746 -1.37708 D18 0.58550 0.00046 0.00228 0.06232 0.06481 0.65031 D19 2.73993 0.00083 0.00633 0.06640 0.07287 2.81280 D20 1.70265 0.00029 0.01098 0.06353 0.07441 1.77706 D21 -2.54050 0.00061 0.00341 0.05808 0.06177 -2.47874 D22 -0.38607 0.00099 0.00746 0.06216 0.06982 -0.31624 D23 0.00498 0.00008 0.00045 0.00020 0.00067 0.00565 D24 -3.13451 0.00006 0.00102 -0.00083 0.00022 -3.13429 D25 3.13004 -0.00008 -0.00074 0.00479 0.00398 3.13403 D26 -0.00945 -0.00010 -0.00016 0.00376 0.00354 -0.00591 D27 -1.70265 -0.00029 -0.01098 -0.06353 -0.07441 -1.77706 D28 2.54050 -0.00061 -0.00341 -0.05808 -0.06177 2.47874 D29 0.38607 -0.00099 -0.00746 -0.06216 -0.06982 0.31624 D30 1.45454 -0.00014 -0.00986 -0.06777 -0.07746 1.37708 D31 -0.58550 -0.00046 -0.00228 -0.06232 -0.06481 -0.65031 D32 -2.73993 -0.00083 -0.00633 -0.06640 -0.07287 -2.81280 D33 -0.00499 -0.00008 -0.00045 -0.00021 -0.00068 -0.00567 D34 -3.14127 -0.00004 0.00073 -0.00101 -0.00029 -3.14156 D35 3.13451 -0.00006 -0.00102 0.00082 -0.00023 3.13427 D36 -0.00177 -0.00002 0.00015 0.00001 0.00016 -0.00162 D37 -0.53316 0.00058 0.01181 0.08364 0.09566 -0.43750 D38 -2.53138 0.00124 0.02238 0.08950 0.11220 -2.41918 D39 1.44100 0.00095 0.00698 0.09283 0.09973 1.54073 D40 1.52397 0.00095 0.01204 0.09706 0.10898 1.63295 D41 -0.47425 0.00161 0.02261 0.10291 0.12553 -0.34873 D42 -2.78506 0.00132 0.00721 0.10624 0.11305 -2.67200 D43 -2.68504 0.00027 0.01061 0.07650 0.08733 -2.59772 D44 1.59992 0.00094 0.02119 0.08235 0.10387 1.70379 D45 -0.71089 0.00064 0.00578 0.08568 0.09140 -0.61949 D46 0.53316 -0.00058 -0.01181 -0.08364 -0.09566 0.43750 D47 2.53138 -0.00124 -0.02238 -0.08950 -0.11220 2.41918 D48 -1.44100 -0.00095 -0.00698 -0.09283 -0.09973 -1.54073 D49 -1.52397 -0.00095 -0.01204 -0.09706 -0.10898 -1.63295 D50 0.47425 -0.00161 -0.02261 -0.10291 -0.12553 0.34873 D51 2.78506 -0.00132 -0.00721 -0.10624 -0.11305 2.67200 D52 2.68504 -0.00027 -0.01061 -0.07650 -0.08733 2.59772 D53 -1.59992 -0.00094 -0.02119 -0.08235 -0.10387 -1.70379 D54 0.71089 -0.00064 -0.00578 -0.08568 -0.09140 0.61949 Item Value Threshold Converged? Maximum Force 0.003564 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.337518 0.001800 NO RMS Displacement 0.064168 0.001200 NO Predicted change in Energy=-1.590538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071726 2.580894 -0.697040 2 6 0 -0.016324 1.375010 -1.411922 3 6 0 -0.110762 0.176223 -0.712899 4 6 0 -0.110762 0.176223 0.712899 5 6 0 -0.016324 1.375010 1.411922 6 6 0 0.071726 2.580894 0.697040 7 1 0 0.145891 3.522282 -1.241481 8 1 0 -0.008857 1.382693 -2.500471 9 1 0 -0.008857 1.382693 2.500471 10 1 0 0.145891 3.522282 1.241481 11 6 0 -0.201490 -1.180215 1.329896 12 6 0 -0.201490 -1.180215 -1.329896 13 1 0 -1.237351 -1.370619 1.682065 14 1 0 0.415729 -1.293800 2.239583 15 1 0 -1.237351 -1.370619 -1.682065 16 1 0 0.415729 -1.293800 -2.239583 17 16 0 0.266594 -2.279907 0.000000 18 8 0 -0.596333 -3.442577 0.000000 19 8 0 1.702056 -2.457880 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404623 0.000000 3 C 2.411638 1.390914 0.000000 4 C 2.793506 2.441490 1.425798 0.000000 5 C 2.430973 2.823844 2.441490 1.390914 0.000000 6 C 1.394081 2.430973 2.793506 2.411638 1.404623 7 H 1.090012 2.160125 3.397261 3.883501 3.417255 8 H 2.166689 1.088602 2.159020 3.433904 3.912408 9 H 3.415591 3.912408 3.433904 2.159020 1.088602 10 H 2.156287 3.417255 3.883501 3.397261 2.160125 11 C 4.281245 3.752470 2.453806 1.492931 2.563239 12 C 3.823754 2.563239 1.492931 2.453806 3.752470 13 H 4.794609 4.313020 3.065579 2.145042 3.017012 14 H 4.873946 4.543424 3.339956 2.183786 2.827409 15 H 4.277664 3.017012 2.145042 3.065579 4.313020 16 H 4.184618 2.827409 2.183786 3.339956 4.543424 17 S 4.914389 3.928356 2.585187 2.585187 3.928356 18 O 6.100358 5.053620 3.720177 3.720177 5.053620 19 O 5.341636 4.431411 3.276130 3.276130 4.431411 6 7 8 9 10 6 C 0.000000 7 H 2.156287 0.000000 8 H 3.415591 2.487337 0.000000 9 H 2.166689 4.313234 5.000942 0.000000 10 H 1.090012 2.482961 4.313234 2.487337 0.000000 11 C 3.823754 5.370859 4.612734 2.824155 4.716139 12 C 4.281245 4.716139 2.824155 4.612734 5.370859 13 H 4.277664 5.865232 5.155922 3.124054 5.103719 14 H 4.184618 5.948551 5.460036 2.722489 4.925816 15 H 4.794609 5.103719 3.124054 5.155922 5.865232 16 H 4.873946 4.925816 2.722489 5.460036 5.948551 17 S 4.914389 5.934748 4.443294 4.443294 5.934748 18 O 6.100358 7.113468 5.466325 5.466325 7.113468 19 O 5.341636 6.302797 4.891786 4.891786 6.302797 11 12 13 14 15 11 C 0.000000 12 C 2.659791 0.000000 13 H 1.110533 3.190794 0.000000 14 H 1.105166 3.624229 1.746253 0.000000 15 H 3.190794 1.110533 3.364129 4.256512 0.000000 16 H 3.624229 1.105166 4.256512 4.479166 1.746253 17 S 1.788029 1.788029 2.432693 2.451607 2.432693 18 O 2.653828 2.653828 2.744677 3.264543 2.744677 19 O 2.650384 2.650384 3.556907 2.832923 3.556907 16 17 18 19 16 H 0.000000 17 S 2.451607 0.000000 18 O 3.264543 1.447910 0.000000 19 O 2.832923 1.446453 2.500444 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109061 -3.076556 0.697040 2 6 0 -0.032068 -1.875726 1.411922 3 6 0 -0.179265 -0.682268 0.712899 4 6 0 -0.179265 -0.682268 -0.712899 5 6 0 -0.032068 -1.875726 -1.411922 6 6 0 0.109061 -3.076556 -0.697040 7 1 0 0.224656 -4.013758 1.241481 8 1 0 -0.024269 -1.883072 2.500471 9 1 0 -0.024269 -1.883072 -2.500471 10 1 0 0.224656 -4.013758 -1.241481 11 6 0 -0.329707 0.668851 -1.329896 12 6 0 -0.329707 0.668851 1.329896 13 1 0 -1.372954 0.813402 -1.682065 14 1 0 0.281905 0.809537 -2.239583 15 1 0 -1.372954 0.813402 1.682065 16 1 0 0.281905 0.809537 2.239583 17 16 0 0.089440 1.788110 0.000000 18 8 0 -0.823907 2.911605 0.000000 19 8 0 1.515660 2.029195 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5112557 0.6879254 0.6127735 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 341.5840039175 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005127 Ang= -0.59 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=6.11D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.983442068508E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000070960 0.000048510 -0.000353934 2 6 -0.000466698 -0.000426106 0.000361738 3 6 0.000388282 -0.000061134 0.002105437 4 6 0.000388282 -0.000061134 -0.002105437 5 6 -0.000466698 -0.000426106 -0.000361738 6 6 0.000070960 0.000048510 0.000353934 7 1 -0.000069773 -0.000287738 0.000065762 8 1 -0.000002724 -0.000035616 0.000225408 9 1 -0.000002724 -0.000035616 -0.000225408 10 1 -0.000069773 -0.000287738 -0.000065762 11 6 -0.000553581 -0.000361620 -0.001461199 12 6 -0.000553581 -0.000361620 0.001461199 13 1 0.000497035 -0.001221627 0.000914295 14 1 0.001184684 0.000713384 -0.000913985 15 1 0.000497035 -0.001221627 -0.000914295 16 1 0.001184684 0.000713384 0.000913985 17 16 -0.000242902 0.003440804 0.000000000 18 8 0.001100969 0.002046951 0.000000000 19 8 -0.002954436 -0.002223861 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440804 RMS 0.001004848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658361 RMS 0.000658937 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.02D-03 DEPred=-1.59D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 1.9591D+00 1.5326D+00 Trust test= 1.27D+00 RLast= 5.11D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00967 0.01140 0.01424 0.01921 Eigenvalues --- 0.01946 0.01954 0.02072 0.02076 0.02086 Eigenvalues --- 0.03215 0.04794 0.05898 0.06040 0.06361 Eigenvalues --- 0.07595 0.08210 0.08318 0.08773 0.09401 Eigenvalues --- 0.10591 0.13024 0.15993 0.16000 0.16000 Eigenvalues --- 0.16008 0.22000 0.22369 0.23193 0.23314 Eigenvalues --- 0.24597 0.26962 0.27504 0.28155 0.32071 Eigenvalues --- 0.37165 0.37222 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.37234 0.37351 0.39340 0.39752 Eigenvalues --- 0.41168 0.43591 0.44569 0.45680 0.49201 Eigenvalues --- 0.56622 RFO step: Lambda=-2.25452896D-03 EMin= 2.76638583D-03 Quartic linear search produced a step of 1.59078. Iteration 1 RMS(Cart)= 0.12772358 RMS(Int)= 0.01694406 Iteration 2 RMS(Cart)= 0.01744519 RMS(Int)= 0.00244871 Iteration 3 RMS(Cart)= 0.00027560 RMS(Int)= 0.00243405 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00243405 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65435 -0.00038 0.00557 -0.00673 -0.00060 2.65375 R2 2.63443 -0.00005 0.00133 -0.00389 -0.00147 2.63296 R3 2.05982 -0.00029 0.00347 -0.00317 0.00030 2.06013 R4 2.62845 -0.00076 0.00877 -0.01039 -0.00216 2.62628 R5 2.05716 -0.00023 0.00398 -0.00306 0.00092 2.05808 R6 2.69437 -0.00222 0.01418 -0.01931 -0.00489 2.68948 R7 2.82123 -0.00064 0.00745 -0.01741 -0.00940 2.81183 R8 2.62845 -0.00076 0.00877 -0.01039 -0.00216 2.62628 R9 2.82123 -0.00064 0.00745 -0.01741 -0.00940 2.81183 R10 2.65435 -0.00038 0.00557 -0.00673 -0.00060 2.65375 R11 2.05716 -0.00023 0.00398 -0.00306 0.00092 2.05808 R12 2.05982 -0.00029 0.00347 -0.00317 0.00030 2.06013 R13 2.09860 0.00004 0.01022 -0.00427 0.00595 2.10455 R14 2.08846 -0.00016 0.00602 -0.00370 0.00232 2.09078 R15 3.37888 -0.00247 0.00613 -0.01821 -0.01308 3.36580 R16 2.09860 0.00004 0.01022 -0.00427 0.00595 2.10455 R17 2.08846 -0.00016 0.00602 -0.00370 0.00232 2.09078 R18 3.37888 -0.00247 0.00613 -0.01821 -0.01308 3.36580 R19 2.73615 -0.00230 0.00979 -0.00894 0.00085 2.73700 R20 2.73340 -0.00266 0.00366 -0.00813 -0.00447 2.72893 A1 2.10476 -0.00031 -0.00175 -0.00201 -0.00335 2.10141 A2 2.08462 0.00007 -0.00120 0.00050 -0.00090 2.08371 A3 2.09380 0.00025 0.00294 0.00153 0.00427 2.09806 A4 2.08105 0.00007 0.00703 -0.00014 0.00564 2.08669 A5 2.09721 0.00000 -0.00602 0.00180 -0.00359 2.09362 A6 2.10492 -0.00007 -0.00101 -0.00166 -0.00205 2.10287 A7 2.09736 0.00024 -0.00529 0.00217 -0.00228 2.09508 A8 2.18891 -0.00029 -0.00973 -0.00737 -0.01190 2.17701 A9 1.99685 0.00005 0.01508 0.00530 0.01424 2.01109 A10 2.09736 0.00024 -0.00529 0.00217 -0.00228 2.09508 A11 1.99685 0.00005 0.01508 0.00530 0.01424 2.01109 A12 2.18891 -0.00029 -0.00973 -0.00737 -0.01190 2.17701 A13 2.08105 0.00007 0.00703 -0.00014 0.00564 2.08669 A14 2.10492 -0.00007 -0.00101 -0.00166 -0.00205 2.10287 A15 2.09721 0.00000 -0.00602 0.00180 -0.00359 2.09362 A16 2.10476 -0.00031 -0.00175 -0.00201 -0.00335 2.10141 A17 2.09380 0.00025 0.00294 0.00153 0.00427 2.09806 A18 2.08462 0.00007 -0.00120 0.00050 -0.00090 2.08371 A19 1.92146 0.00060 0.01109 0.00862 0.02239 1.94385 A20 1.98190 -0.00013 -0.00014 -0.01421 -0.01071 1.97119 A21 1.80853 -0.00019 0.02019 0.00726 0.01754 1.82607 A22 1.81552 0.00012 -0.02185 0.00875 -0.01467 1.80085 A23 1.95476 -0.00034 -0.00785 0.00181 -0.00418 1.95059 A24 1.98538 -0.00004 -0.00069 -0.01212 -0.00983 1.97554 A25 1.92146 0.00060 0.01109 0.00862 0.02239 1.94385 A26 1.98190 -0.00013 -0.00014 -0.01421 -0.01071 1.97119 A27 1.80853 -0.00019 0.02019 0.00726 0.01754 1.82607 A28 1.81552 0.00012 -0.02185 0.00875 -0.01467 1.80085 A29 1.95476 -0.00034 -0.00785 0.00181 -0.00418 1.95059 A30 1.98538 -0.00004 -0.00069 -0.01212 -0.00983 1.97554 A31 1.67741 0.00051 0.03906 0.00914 0.03569 1.71309 A32 1.91543 -0.00001 -0.03201 0.00512 -0.02300 1.89242 A33 1.91290 0.00029 -0.00767 0.00747 0.00241 1.91532 A34 1.91543 -0.00001 -0.03201 0.00512 -0.02300 1.89242 A35 1.91290 0.00029 -0.00767 0.00747 0.00241 1.91532 A36 2.08593 -0.00079 0.03910 -0.02646 0.01036 2.09629 D1 0.00567 0.00000 0.00108 -0.00401 -0.00285 0.00282 D2 -3.13427 -0.00001 0.00037 -0.00423 -0.00379 -3.13806 D3 3.14156 0.00003 0.00047 0.00122 0.00171 -3.13991 D4 0.00162 0.00002 -0.00025 0.00099 0.00077 0.00238 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13586 0.00003 -0.00063 0.00525 0.00458 3.14044 D7 -3.13586 -0.00003 0.00063 -0.00525 -0.00458 -3.14044 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00565 -0.00001 -0.00107 0.00398 0.00283 -0.00281 D10 -3.13403 0.00000 -0.00634 -0.00576 -0.01192 3.13724 D11 3.13429 0.00000 -0.00036 0.00421 0.00378 3.13807 D12 0.00591 0.00001 -0.00562 -0.00553 -0.01098 -0.00506 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12977 0.00001 -0.00451 -0.00862 -0.01322 3.14020 D15 3.12977 -0.00001 0.00451 0.00862 0.01322 -3.14020 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.37708 0.00009 0.12322 0.05820 0.18061 -1.19647 D18 0.65031 0.00055 0.10311 0.06609 0.17024 0.82055 D19 2.81280 0.00030 0.11592 0.04778 0.16376 2.97657 D20 1.77706 0.00009 0.11837 0.04897 0.16659 1.94365 D21 -2.47874 0.00056 0.09826 0.05687 0.15622 -2.32251 D22 -0.31624 0.00030 0.11108 0.03855 0.14974 -0.16650 D23 0.00565 0.00001 0.00107 -0.00398 -0.00283 0.00281 D24 -3.13429 0.00000 0.00036 -0.00421 -0.00378 -3.13807 D25 3.13403 0.00000 0.00634 0.00576 0.01192 -3.13724 D26 -0.00591 -0.00001 0.00562 0.00553 0.01098 0.00506 D27 -1.77706 -0.00009 -0.11837 -0.04897 -0.16659 -1.94365 D28 2.47874 -0.00056 -0.09826 -0.05687 -0.15622 2.32251 D29 0.31624 -0.00030 -0.11108 -0.03855 -0.14974 0.16650 D30 1.37708 -0.00009 -0.12322 -0.05820 -0.18061 1.19647 D31 -0.65031 -0.00055 -0.10311 -0.06609 -0.17024 -0.82055 D32 -2.81280 -0.00030 -0.11592 -0.04778 -0.16376 -2.97657 D33 -0.00567 0.00000 -0.00108 0.00401 0.00285 -0.00282 D34 -3.14156 -0.00003 -0.00047 -0.00122 -0.00171 3.13991 D35 3.13427 0.00001 -0.00037 0.00423 0.00379 3.13806 D36 -0.00162 -0.00002 0.00025 -0.00099 -0.00077 -0.00238 D37 -0.43750 0.00030 0.15217 0.05385 0.20658 -0.23092 D38 -2.41918 0.00009 0.17849 0.04282 0.22297 -2.19620 D39 1.54073 0.00092 0.15865 0.06801 0.22588 1.76661 D40 1.63295 0.00073 0.17337 0.06928 0.24181 1.87476 D41 -0.34873 0.00052 0.19968 0.05826 0.25820 -0.09052 D42 -2.67200 0.00135 0.17984 0.08345 0.26111 -2.41089 D43 -2.59772 0.00062 0.13892 0.07354 0.21359 -2.38413 D44 1.70379 0.00041 0.16523 0.06252 0.22998 1.93377 D45 -0.61949 0.00124 0.14539 0.08771 0.23289 -0.38660 D46 0.43750 -0.00030 -0.15217 -0.05385 -0.20658 0.23092 D47 2.41918 -0.00009 -0.17849 -0.04282 -0.22297 2.19620 D48 -1.54073 -0.00092 -0.15865 -0.06801 -0.22588 -1.76661 D49 -1.63295 -0.00073 -0.17337 -0.06928 -0.24181 -1.87476 D50 0.34873 -0.00052 -0.19968 -0.05826 -0.25820 0.09052 D51 2.67200 -0.00135 -0.17984 -0.08345 -0.26111 2.41089 D52 2.59772 -0.00062 -0.13892 -0.07354 -0.21359 2.38413 D53 -1.70379 -0.00041 -0.16523 -0.06252 -0.22998 -1.93377 D54 0.61949 -0.00124 -0.14539 -0.08771 -0.23289 0.38660 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.637029 0.001800 NO RMS Displacement 0.138155 0.001200 NO Predicted change in Energy=-1.782958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000498 2.590782 -0.696651 2 6 0 -0.029734 1.379929 -1.407316 3 6 0 -0.062189 0.177269 -0.711606 4 6 0 -0.062189 0.177269 0.711606 5 6 0 -0.029734 1.379929 1.407316 6 6 0 -0.000498 2.590782 0.696651 7 1 0 0.023333 3.532590 -1.245197 8 1 0 -0.026199 1.388322 -2.496366 9 1 0 -0.026199 1.388322 2.496366 10 1 0 0.023333 3.532590 1.245197 11 6 0 -0.100379 -1.168235 1.345778 12 6 0 -0.100379 -1.168235 -1.345778 13 1 0 -1.071663 -1.346922 1.860527 14 1 0 0.640980 -1.282888 2.159012 15 1 0 -1.071663 -1.346922 -1.860527 16 1 0 0.640980 -1.282888 -2.159012 17 16 0 0.153028 -2.307097 0.000000 18 8 0 -0.933434 -3.264879 0.000000 19 8 0 1.522546 -2.765149 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404302 0.000000 3 C 2.414348 1.389769 0.000000 4 C 2.795003 2.436652 1.423211 0.000000 5 C 2.427694 2.814633 2.436652 1.389769 0.000000 6 C 1.393303 2.427694 2.795003 2.414348 1.404302 7 H 1.090171 2.159410 3.398561 3.885174 3.416518 8 H 2.164612 1.089088 2.157155 3.429144 3.903693 9 H 3.412028 3.903693 3.429144 2.157155 1.089088 10 H 2.158320 3.416518 3.885174 3.398561 2.159410 11 C 4.279218 3.752021 2.458590 1.487956 2.549886 12 C 3.815960 2.549886 1.487956 2.458590 3.752021 13 H 4.815814 4.381795 3.155639 2.159216 2.954104 14 H 4.855062 4.501016 3.296506 2.172899 2.847015 15 H 4.243526 2.954104 2.159216 3.155639 4.381795 16 H 4.189906 2.847015 2.172899 3.296506 4.501016 17 S 4.949557 3.950709 2.593217 2.593217 3.950709 18 O 5.970299 4.936745 3.621303 3.621303 4.936745 19 O 5.611683 4.644544 3.416956 3.416956 4.644544 6 7 8 9 10 6 C 0.000000 7 H 2.158320 0.000000 8 H 3.412028 2.483095 0.000000 9 H 2.164612 4.312730 4.992733 0.000000 10 H 1.090171 2.490395 4.312730 2.483095 0.000000 11 C 3.815960 5.369005 4.615578 2.804522 4.703529 12 C 4.279218 4.703529 2.804522 4.615578 5.369005 13 H 4.243526 5.886780 5.249483 2.996473 5.038580 14 H 4.189906 5.929499 5.408608 2.773860 4.940180 15 H 4.815814 5.038580 2.996473 5.249483 5.886780 16 H 4.855062 4.940180 2.773860 5.408608 5.929499 17 S 4.949557 5.972377 4.463193 4.463193 5.972377 18 O 5.970299 6.976497 5.357911 5.357911 6.976497 19 O 5.611683 6.592396 5.087414 5.087414 6.592396 11 12 13 14 15 11 C 0.000000 12 C 2.691556 0.000000 13 H 1.113682 3.354953 0.000000 14 H 1.106394 3.584175 1.739638 0.000000 15 H 3.354953 1.113682 3.721053 4.369661 0.000000 16 H 3.584175 1.106394 4.369661 4.318024 1.739638 17 S 1.781106 1.781106 2.425565 2.438941 2.425565 18 O 2.626979 2.626979 2.675673 3.326921 2.675673 19 O 2.644832 2.644832 3.493258 2.763257 3.493258 16 17 18 19 16 H 0.000000 17 S 2.438941 0.000000 18 O 3.326921 1.448360 0.000000 19 O 2.763257 1.444088 2.506305 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054069 -3.099905 0.696651 2 6 0 -0.014125 -1.890620 1.407316 3 6 0 -0.085272 -0.689628 0.711606 4 6 0 -0.085272 -0.689628 -0.711606 5 6 0 -0.014125 -1.890620 -1.407316 6 6 0 0.054069 -3.099905 -0.696651 7 1 0 0.108200 -4.040459 1.245197 8 1 0 -0.010321 -1.898896 2.496366 9 1 0 -0.010321 -1.898896 -2.496366 10 1 0 0.108200 -4.040459 -1.245197 11 6 0 -0.166748 0.653950 -1.345778 12 6 0 -0.166748 0.653950 1.345778 13 1 0 -1.143280 0.801282 -1.860527 14 1 0 0.570537 0.792404 -2.159012 15 1 0 -1.143280 0.801282 1.860527 16 1 0 0.570537 0.792404 2.159012 17 16 0 0.049872 1.800378 0.000000 18 8 0 -1.066854 2.722695 0.000000 19 8 0 1.403938 2.302272 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5156638 0.6816445 0.6057966 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 341.3037008321 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000000 0.000000 -0.011960 Ang= -1.37 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=4.10D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100717076144 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000017129 0.000145985 -0.000810900 2 6 0.000019577 0.001559974 -0.001534304 3 6 -0.000372646 0.000474793 0.001834125 4 6 -0.000372646 0.000474793 -0.001834125 5 6 0.000019577 0.001559974 0.001534304 6 6 0.000017129 0.000145985 0.000810900 7 1 0.000015979 -0.000291283 0.000349446 8 1 -0.000043375 -0.000070140 0.000190363 9 1 -0.000043375 -0.000070140 -0.000190363 10 1 0.000015979 -0.000291283 -0.000349446 11 6 -0.000970849 -0.002188913 0.000927095 12 6 -0.000970849 -0.002188913 -0.000927095 13 1 0.000776005 0.000379220 -0.000662868 14 1 0.001531259 0.000648700 -0.000405237 15 1 0.000776005 0.000379220 0.000662868 16 1 0.001531259 0.000648700 0.000405237 17 16 -0.003738060 0.001848042 0.000000000 18 8 0.002293593 -0.001227389 0.000000000 19 8 -0.000501691 -0.001937323 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738060 RMS 0.001095996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898093 RMS 0.000609620 Search for a local minimum. Step number 6 out of a maximum of 114 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 5 6 DE= -2.37D-03 DEPred=-1.78D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 2.5774D+00 3.4369D+00 Trust test= 1.33D+00 RLast= 1.15D+00 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00944 0.01131 0.01427 0.01921 Eigenvalues --- 0.01946 0.01955 0.02072 0.02076 0.02086 Eigenvalues --- 0.03179 0.04731 0.05860 0.06011 0.06419 Eigenvalues --- 0.07834 0.08311 0.08481 0.09170 0.09170 Eigenvalues --- 0.10593 0.13416 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.22000 0.22603 0.23652 0.23823 Eigenvalues --- 0.24626 0.27064 0.27677 0.28575 0.32393 Eigenvalues --- 0.37220 0.37226 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.37282 0.37394 0.39369 0.39789 Eigenvalues --- 0.41146 0.43613 0.44775 0.45679 0.49423 Eigenvalues --- 0.57055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.30558606D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47978 -0.47978 Iteration 1 RMS(Cart)= 0.08909240 RMS(Int)= 0.00430882 Iteration 2 RMS(Cart)= 0.00505380 RMS(Int)= 0.00165462 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00165461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165461 ClnCor: largest displacement from symmetrization is 4.04D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65375 0.00003 -0.00029 -0.00005 0.00003 2.65378 R2 2.63296 0.00077 -0.00071 0.00238 0.00242 2.63538 R3 2.06013 -0.00043 0.00014 -0.00177 -0.00162 2.05850 R4 2.62628 0.00168 -0.00104 0.00560 0.00419 2.63047 R5 2.05808 -0.00019 0.00044 -0.00077 -0.00033 2.05775 R6 2.68948 -0.00089 -0.00234 -0.00114 -0.00334 2.68614 R7 2.81183 0.00160 -0.00451 0.00892 0.00479 2.81662 R8 2.62628 0.00168 -0.00104 0.00560 0.00419 2.63047 R9 2.81183 0.00160 -0.00451 0.00892 0.00479 2.81662 R10 2.65375 0.00003 -0.00029 -0.00005 0.00003 2.65378 R11 2.05808 -0.00019 0.00044 -0.00077 -0.00033 2.05775 R12 2.06013 -0.00043 0.00014 -0.00177 -0.00162 2.05850 R13 2.10455 -0.00104 0.00286 -0.00441 -0.00156 2.10300 R14 2.09078 0.00066 0.00111 0.00251 0.00363 2.09441 R15 3.36580 0.00024 -0.00628 0.00136 -0.00560 3.36021 R16 2.10455 -0.00104 0.00286 -0.00441 -0.00156 2.10300 R17 2.09078 0.00066 0.00111 0.00251 0.00363 2.09441 R18 3.36580 0.00024 -0.00628 0.00136 -0.00560 3.36021 R19 2.73700 -0.00091 0.00041 0.00226 0.00267 2.73967 R20 2.72893 0.00014 -0.00214 0.00618 0.00404 2.73297 A1 2.10141 0.00022 -0.00161 0.00149 0.00016 2.10157 A2 2.08371 0.00005 -0.00043 0.00089 0.00032 2.08403 A3 2.09806 -0.00027 0.00205 -0.00239 -0.00048 2.09758 A4 2.08669 -0.00045 0.00270 -0.00253 -0.00068 2.08601 A5 2.09362 0.00029 -0.00172 0.00184 0.00054 2.09417 A6 2.10287 0.00015 -0.00098 0.00069 0.00013 2.10300 A7 2.09508 0.00022 -0.00109 0.00103 0.00051 2.09560 A8 2.17701 0.00024 -0.00571 -0.00103 -0.00319 2.17382 A9 2.01109 -0.00047 0.00683 0.00001 0.00268 2.01377 A10 2.09508 0.00022 -0.00109 0.00103 0.00051 2.09560 A11 2.01109 -0.00047 0.00683 0.00001 0.00268 2.01377 A12 2.17701 0.00024 -0.00571 -0.00103 -0.00319 2.17382 A13 2.08669 -0.00045 0.00270 -0.00253 -0.00068 2.08601 A14 2.10287 0.00015 -0.00098 0.00069 0.00013 2.10300 A15 2.09362 0.00029 -0.00172 0.00184 0.00054 2.09417 A16 2.10141 0.00022 -0.00161 0.00149 0.00016 2.10157 A17 2.09806 -0.00027 0.00205 -0.00239 -0.00048 2.09758 A18 2.08371 0.00005 -0.00043 0.00089 0.00032 2.08403 A19 1.94385 -0.00048 0.01074 -0.00738 0.00528 1.94913 A20 1.97119 -0.00076 -0.00514 -0.00980 -0.01257 1.95862 A21 1.82607 0.00107 0.00841 0.00663 0.00830 1.83437 A22 1.80085 0.00068 -0.00704 0.01039 0.00235 1.80320 A23 1.95059 -0.00032 -0.00200 0.00313 0.00273 1.95332 A24 1.97554 -0.00027 -0.00472 -0.00367 -0.00641 1.96914 A25 1.94385 -0.00048 0.01074 -0.00738 0.00528 1.94913 A26 1.97119 -0.00076 -0.00514 -0.00980 -0.01257 1.95862 A27 1.82607 0.00107 0.00841 0.00663 0.00830 1.83437 A28 1.80085 0.00068 -0.00704 0.01039 0.00235 1.80320 A29 1.95059 -0.00032 -0.00200 0.00313 0.00273 1.95332 A30 1.97554 -0.00027 -0.00472 -0.00367 -0.00641 1.96914 A31 1.71309 -0.00103 0.01712 0.00202 0.01041 1.72351 A32 1.89242 0.00126 -0.01104 0.01693 0.00808 1.90051 A33 1.91532 0.00030 0.00116 -0.00329 -0.00014 1.91517 A34 1.89242 0.00126 -0.01104 0.01693 0.00808 1.90051 A35 1.91532 0.00030 0.00116 -0.00329 -0.00014 1.91517 A36 2.09629 -0.00190 0.00497 -0.02381 -0.02025 2.07604 D1 0.00282 0.00003 -0.00137 0.00054 -0.00082 0.00201 D2 -3.13806 0.00005 -0.00182 0.00191 0.00011 -3.13796 D3 -3.13991 -0.00001 0.00082 -0.00200 -0.00118 -3.14110 D4 0.00238 0.00001 0.00037 -0.00063 -0.00026 0.00212 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14044 -0.00004 0.00219 -0.00256 -0.00037 3.14007 D7 -3.14044 0.00004 -0.00219 0.00256 0.00037 -3.14007 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00281 -0.00003 0.00136 -0.00054 0.00081 -0.00200 D10 3.13724 0.00019 -0.00572 0.00858 0.00289 3.14013 D11 3.13807 -0.00005 0.00181 -0.00191 -0.00011 3.13795 D12 -0.00506 0.00017 -0.00527 0.00720 0.00197 -0.00310 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14020 0.00020 -0.00634 0.00828 0.00189 -3.14110 D15 -3.14020 -0.00020 0.00634 -0.00828 -0.00189 3.14110 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.19647 0.00016 0.08665 0.02886 0.11487 -1.08160 D18 0.82055 0.00020 0.08168 0.03086 0.11326 0.93381 D19 2.97657 0.00014 0.07857 0.02502 0.10351 3.08008 D20 1.94365 0.00037 0.07993 0.03759 0.11686 2.06051 D21 -2.32251 0.00041 0.07495 0.03959 0.11525 -2.20726 D22 -0.16650 0.00035 0.07184 0.03374 0.10550 -0.06099 D23 0.00281 0.00003 -0.00136 0.00054 -0.00081 0.00200 D24 -3.13807 0.00005 -0.00181 0.00191 0.00011 -3.13795 D25 -3.13724 -0.00019 0.00572 -0.00858 -0.00289 -3.14013 D26 0.00506 -0.00017 0.00527 -0.00720 -0.00197 0.00310 D27 -1.94365 -0.00037 -0.07993 -0.03759 -0.11686 -2.06051 D28 2.32251 -0.00041 -0.07495 -0.03959 -0.11525 2.20726 D29 0.16650 -0.00035 -0.07184 -0.03374 -0.10550 0.06099 D30 1.19647 -0.00016 -0.08665 -0.02886 -0.11487 1.08160 D31 -0.82055 -0.00020 -0.08168 -0.03086 -0.11326 -0.93381 D32 -2.97657 -0.00014 -0.07857 -0.02502 -0.10351 -3.08008 D33 -0.00282 -0.00003 0.00137 -0.00054 0.00082 -0.00201 D34 3.13991 0.00001 -0.00082 0.00200 0.00118 3.14110 D35 3.13806 -0.00005 0.00182 -0.00191 -0.00011 3.13796 D36 -0.00238 -0.00001 -0.00037 0.00063 0.00026 -0.00212 D37 -0.23092 0.00058 0.09911 0.04694 0.14624 -0.08468 D38 -2.19620 -0.00074 0.10698 0.02259 0.13041 -2.06579 D39 1.76661 0.00053 0.10837 0.04316 0.15085 1.91746 D40 1.87476 0.00049 0.11601 0.04383 0.15933 2.03409 D41 -0.09052 -0.00083 0.12388 0.01949 0.14350 0.05298 D42 -2.41089 0.00044 0.12528 0.04005 0.16394 -2.24695 D43 -2.38413 0.00095 0.10247 0.05673 0.15995 -2.22418 D44 1.93377 -0.00037 0.11034 0.03238 0.14412 2.07789 D45 -0.38660 0.00090 0.11174 0.05295 0.16456 -0.22204 D46 0.23092 -0.00058 -0.09911 -0.04694 -0.14624 0.08468 D47 2.19620 0.00074 -0.10698 -0.02259 -0.13041 2.06579 D48 -1.76661 -0.00053 -0.10837 -0.04316 -0.15085 -1.91746 D49 -1.87476 -0.00049 -0.11601 -0.04383 -0.15933 -2.03409 D50 0.09052 0.00083 -0.12388 -0.01949 -0.14350 -0.05298 D51 2.41089 -0.00044 -0.12528 -0.04005 -0.16394 2.24695 D52 2.38413 -0.00095 -0.10247 -0.05673 -0.15995 2.22418 D53 -1.93377 0.00037 -0.11034 -0.03238 -0.14412 -2.07789 D54 0.38660 -0.00090 -0.11174 -0.05295 -0.16456 0.22204 Item Value Threshold Converged? Maximum Force 0.001898 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.352357 0.001800 NO RMS Displacement 0.088816 0.001200 NO Predicted change in Energy=-5.815273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046182 2.596218 -0.697291 2 6 0 -0.042069 1.385121 -1.408163 3 6 0 -0.040412 0.180464 -0.710723 4 6 0 -0.040412 0.180464 0.710723 5 6 0 -0.042069 1.385121 1.408163 6 6 0 -0.046182 2.596218 0.697291 7 1 0 -0.047945 3.537849 -1.244950 8 1 0 -0.038666 1.393193 -2.497042 9 1 0 -0.038666 1.393193 2.497042 10 1 0 -0.047945 3.537849 1.244950 11 6 0 -0.037893 -1.166163 1.349588 12 6 0 -0.037893 -1.166163 -1.349588 13 1 0 -0.950194 -1.330751 1.965272 14 1 0 0.787438 -1.281918 2.080194 15 1 0 -0.950194 -1.330751 -1.965272 16 1 0 0.787438 -1.281918 -2.080194 17 16 0 0.068907 -2.318990 0.000000 18 8 0 -1.117053 -3.152857 0.000000 19 8 0 1.369430 -2.951609 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404319 0.000000 3 C 2.415798 1.391985 0.000000 4 C 2.796141 2.437391 1.421446 0.000000 5 C 2.428932 2.816326 2.437391 1.391985 0.000000 6 C 1.394583 2.428932 2.796141 2.415798 1.404319 7 H 1.089312 2.158914 3.399630 3.885452 3.416618 8 H 2.164817 1.088915 2.159086 3.429354 3.905215 9 H 3.413370 3.905215 3.429354 2.159086 1.088915 10 H 2.158465 3.416618 3.885452 3.399630 2.158914 11 C 4.283141 3.756895 2.461360 1.490490 2.551960 12 C 3.818517 2.551960 1.490490 2.461360 3.756895 13 H 4.829862 4.425010 3.205063 2.164572 2.917366 14 H 4.842447 4.468760 3.257778 2.167798 2.872769 15 H 4.224465 2.917366 2.164572 3.205063 4.425010 16 H 4.200867 2.872769 2.167798 3.257778 4.468760 17 S 4.965756 3.964300 2.600836 2.600836 3.964300 18 O 5.889384 4.871525 3.574257 3.574257 4.871525 19 O 5.767890 4.773099 3.507515 3.507515 4.773099 6 7 8 9 10 6 C 0.000000 7 H 2.158465 0.000000 8 H 3.413370 2.483419 0.000000 9 H 2.164817 4.313020 4.994085 0.000000 10 H 1.089312 2.489900 4.313020 2.483419 0.000000 11 C 3.818517 5.372100 4.620267 2.804809 4.705186 12 C 4.283141 4.705186 2.804809 4.620267 5.372100 13 H 4.224465 5.901088 5.306883 2.921221 5.003617 14 H 4.200867 5.914778 5.365609 2.830623 4.962424 15 H 4.829862 5.003617 2.921221 5.306883 5.901088 16 H 4.842447 4.962424 2.830623 5.365609 5.914778 17 S 4.965756 5.988832 4.475164 4.475164 5.988832 18 O 5.889384 6.889008 5.297613 5.297613 6.889008 19 O 5.767890 6.758099 5.205310 5.205310 6.758099 11 12 13 14 15 11 C 0.000000 12 C 2.699175 0.000000 13 H 1.112857 3.442046 0.000000 14 H 1.108312 3.529586 1.742114 0.000000 15 H 3.442046 1.112857 3.930544 4.403130 0.000000 16 H 3.529586 1.108312 4.403130 4.160388 1.742114 17 S 1.778145 1.778145 2.424351 2.432902 2.424351 18 O 2.633045 2.633045 2.685183 3.384480 2.685183 19 O 2.643815 2.643815 3.445306 2.730163 3.445306 16 17 18 19 16 H 0.000000 17 S 2.432902 0.000000 18 O 3.384480 1.449771 0.000000 19 O 2.730163 1.446225 2.494613 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020139 -3.112008 0.697291 2 6 0 -0.004317 -1.901151 1.408163 3 6 0 -0.031076 -0.696791 0.710723 4 6 0 -0.031076 -0.696791 -0.710723 5 6 0 -0.004317 -1.901151 -1.408163 6 6 0 0.020139 -3.112008 -0.697291 7 1 0 0.040589 -4.053418 1.244950 8 1 0 -0.000724 -1.909140 2.497042 9 1 0 -0.000724 -1.909140 -2.497042 10 1 0 0.040589 -4.053418 -1.244950 11 6 0 -0.060323 0.649522 -1.349588 12 6 0 -0.060323 0.649522 1.349588 13 1 0 -0.976254 0.792544 -1.965272 14 1 0 0.762048 0.784713 -2.080194 15 1 0 -0.976254 0.792544 1.965272 16 1 0 0.762048 0.784713 2.080194 17 16 0 0.019253 1.804547 0.000000 18 8 0 -1.186047 2.610206 0.000000 19 8 0 1.304491 2.467667 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5238711 0.6766212 0.6007364 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9413522508 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007148 Ang= -0.82 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101481823392 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000050369 -0.000980020 -0.000382225 2 6 0.000037093 0.000887788 -0.000152034 3 6 -0.000113642 -0.000031409 0.000563045 4 6 -0.000113642 -0.000031409 -0.000563045 5 6 0.000037093 0.000887788 0.000152034 6 6 0.000050369 -0.000980020 0.000382225 7 1 -0.000020031 0.000061769 0.000155220 8 1 -0.000088852 -0.000144560 0.000219932 9 1 -0.000088852 -0.000144560 -0.000219932 10 1 -0.000020031 0.000061769 -0.000155220 11 6 -0.000853448 -0.000171557 0.000747377 12 6 -0.000853448 -0.000171557 -0.000747377 13 1 0.000461644 0.000601215 -0.000781430 14 1 0.000950755 0.000355228 -0.000429169 15 1 0.000461644 0.000601215 0.000781430 16 1 0.000950755 0.000355228 0.000429169 17 16 -0.002463252 -0.002248632 0.000000000 18 8 0.002091224 0.000809263 0.000000000 19 8 -0.000475746 0.000282463 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463252 RMS 0.000708423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176155 RMS 0.000383852 Search for a local minimum. Step number 7 out of a maximum of 114 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 DE= -7.65D-04 DEPred=-5.82D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 4.3347D+00 2.2571D+00 Trust test= 1.32D+00 RLast= 7.52D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00934 0.01134 0.01429 0.01921 Eigenvalues --- 0.01947 0.01955 0.02073 0.02076 0.02085 Eigenvalues --- 0.03171 0.04686 0.05711 0.05992 0.06221 Eigenvalues --- 0.07946 0.08363 0.08488 0.09335 0.09547 Eigenvalues --- 0.10554 0.13573 0.15995 0.16000 0.16000 Eigenvalues --- 0.16009 0.22000 0.22431 0.23396 0.23991 Eigenvalues --- 0.24640 0.27108 0.27939 0.28716 0.32502 Eigenvalues --- 0.37120 0.37227 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.37250 0.37344 0.39436 0.39768 Eigenvalues --- 0.41151 0.43664 0.44702 0.45680 0.49572 Eigenvalues --- 0.57796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.93763571D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36665 -0.31394 -0.05271 Iteration 1 RMS(Cart)= 0.04460251 RMS(Int)= 0.00122303 Iteration 2 RMS(Cart)= 0.00127697 RMS(Int)= 0.00071887 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00071887 ClnCor: largest displacement from symmetrization is 9.97D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65378 -0.00091 -0.00002 -0.00237 -0.00223 2.65155 R2 2.63538 0.00000 0.00081 -0.00018 0.00095 2.63633 R3 2.05850 -0.00002 -0.00058 0.00037 -0.00021 2.05829 R4 2.63047 -0.00007 0.00142 -0.00050 0.00075 2.63123 R5 2.05775 -0.00022 -0.00007 -0.00053 -0.00061 2.05714 R6 2.68614 -0.00087 -0.00148 -0.00137 -0.00278 2.68337 R7 2.81662 -0.00039 0.00126 -0.00230 -0.00087 2.81575 R8 2.63047 -0.00007 0.00142 -0.00050 0.00075 2.63123 R9 2.81662 -0.00039 0.00126 -0.00230 -0.00087 2.81575 R10 2.65378 -0.00091 -0.00002 -0.00237 -0.00223 2.65155 R11 2.05775 -0.00022 -0.00007 -0.00053 -0.00061 2.05714 R12 2.05850 -0.00002 -0.00058 0.00037 -0.00021 2.05829 R13 2.10300 -0.00090 -0.00026 -0.00235 -0.00261 2.10039 R14 2.09441 0.00039 0.00145 0.00114 0.00260 2.09700 R15 3.36021 0.00036 -0.00274 0.00280 -0.00024 3.35997 R16 2.10300 -0.00090 -0.00026 -0.00235 -0.00261 2.10039 R17 2.09441 0.00039 0.00145 0.00114 0.00260 2.09700 R18 3.36021 0.00036 -0.00274 0.00280 -0.00024 3.35997 R19 2.73967 -0.00218 0.00102 -0.00673 -0.00571 2.73396 R20 2.73297 -0.00055 0.00124 -0.00189 -0.00065 2.73232 A1 2.10157 0.00016 -0.00012 0.00071 0.00071 2.10228 A2 2.08403 0.00009 0.00007 0.00080 0.00081 2.08484 A3 2.09758 -0.00025 0.00005 -0.00151 -0.00152 2.09606 A4 2.08601 -0.00032 0.00005 -0.00126 -0.00158 2.08443 A5 2.09417 0.00031 0.00001 0.00169 0.00188 2.09605 A6 2.10300 0.00002 -0.00006 -0.00043 -0.00030 2.10270 A7 2.09560 0.00016 0.00007 0.00055 0.00087 2.09647 A8 2.17382 -0.00010 -0.00180 -0.00061 -0.00087 2.17295 A9 2.01377 -0.00006 0.00173 0.00005 0.00000 2.01377 A10 2.09560 0.00016 0.00007 0.00055 0.00087 2.09647 A11 2.01377 -0.00006 0.00173 0.00005 0.00000 2.01377 A12 2.17382 -0.00010 -0.00180 -0.00061 -0.00087 2.17295 A13 2.08601 -0.00032 0.00005 -0.00126 -0.00158 2.08443 A14 2.10300 0.00002 -0.00006 -0.00043 -0.00030 2.10270 A15 2.09417 0.00031 0.00001 0.00169 0.00188 2.09605 A16 2.10157 0.00016 -0.00012 0.00071 0.00071 2.10228 A17 2.09758 -0.00025 0.00005 -0.00151 -0.00152 2.09606 A18 2.08403 0.00009 0.00007 0.00080 0.00081 2.08484 A19 1.94913 -0.00043 0.00312 -0.00471 -0.00071 1.94842 A20 1.95862 -0.00045 -0.00517 -0.00411 -0.00833 1.95029 A21 1.83437 0.00055 0.00397 0.00214 0.00318 1.83755 A22 1.80320 0.00050 0.00009 0.00626 0.00593 1.80913 A23 1.95332 -0.00003 0.00078 0.00273 0.00426 1.95757 A24 1.96914 -0.00019 -0.00287 -0.00263 -0.00465 1.96448 A25 1.94913 -0.00043 0.00312 -0.00471 -0.00071 1.94842 A26 1.95862 -0.00045 -0.00517 -0.00411 -0.00833 1.95029 A27 1.83437 0.00055 0.00397 0.00214 0.00318 1.83755 A28 1.80320 0.00050 0.00009 0.00626 0.00593 1.80913 A29 1.95332 -0.00003 0.00078 0.00273 0.00426 1.95757 A30 1.96914 -0.00019 -0.00287 -0.00263 -0.00465 1.96448 A31 1.72351 -0.00095 0.00570 -0.00334 -0.00144 1.72206 A32 1.90051 0.00056 0.00175 0.00345 0.00610 1.90660 A33 1.91517 0.00003 0.00007 -0.00393 -0.00292 1.91226 A34 1.90051 0.00056 0.00175 0.00345 0.00610 1.90660 A35 1.91517 0.00003 0.00007 -0.00393 -0.00292 1.91226 A36 2.07604 -0.00035 -0.00688 0.00317 -0.00431 2.07173 D1 0.00201 0.00002 -0.00045 -0.00082 -0.00127 0.00074 D2 -3.13796 -0.00001 -0.00016 -0.00319 -0.00335 -3.14131 D3 -3.14110 0.00003 -0.00034 0.00151 0.00117 -3.13992 D4 0.00212 0.00000 -0.00005 -0.00085 -0.00091 0.00122 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14007 0.00001 0.00011 0.00236 0.00246 -3.14066 D7 -3.14007 -0.00001 -0.00011 -0.00236 -0.00246 3.14066 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00200 -0.00002 0.00045 0.00082 0.00126 -0.00074 D10 3.14013 0.00009 0.00043 -0.00015 0.00030 3.14043 D11 3.13795 0.00001 0.00016 0.00320 0.00336 3.14131 D12 -0.00310 0.00013 0.00014 0.00224 0.00239 -0.00071 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14110 0.00010 0.00000 -0.00088 -0.00088 3.14120 D15 3.14110 -0.00010 0.00000 0.00088 0.00088 -3.14120 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.08160 0.00012 0.05164 0.00933 0.06067 -1.02092 D18 0.93381 0.00018 0.05050 0.01154 0.06236 0.99617 D19 3.08008 0.00005 0.04659 0.00731 0.05389 3.13397 D20 2.06051 0.00023 0.05163 0.00841 0.05975 2.12026 D21 -2.20726 0.00029 0.05049 0.01061 0.06143 -2.14583 D22 -0.06099 0.00015 0.04658 0.00638 0.05296 -0.00803 D23 0.00200 0.00002 -0.00045 -0.00082 -0.00126 0.00074 D24 -3.13795 -0.00001 -0.00016 -0.00320 -0.00336 -3.14131 D25 -3.14013 -0.00009 -0.00043 0.00015 -0.00030 -3.14043 D26 0.00310 -0.00013 -0.00014 -0.00224 -0.00239 0.00071 D27 -2.06051 -0.00023 -0.05163 -0.00841 -0.05975 -2.12026 D28 2.20726 -0.00029 -0.05049 -0.01061 -0.06143 2.14583 D29 0.06099 -0.00015 -0.04658 -0.00638 -0.05296 0.00803 D30 1.08160 -0.00012 -0.05164 -0.00933 -0.06067 1.02092 D31 -0.93381 -0.00018 -0.05050 -0.01154 -0.06236 -0.99617 D32 -3.08008 -0.00005 -0.04659 -0.00731 -0.05389 -3.13397 D33 -0.00201 -0.00002 0.00045 0.00082 0.00127 -0.00074 D34 3.14110 -0.00003 0.00034 -0.00151 -0.00117 3.13992 D35 3.13796 0.00001 0.00016 0.00319 0.00335 3.14131 D36 -0.00212 0.00000 0.00005 0.00085 0.00091 -0.00122 D37 -0.08468 0.00026 0.06451 0.00904 0.07354 -0.01114 D38 -2.06579 -0.00013 0.05957 0.00561 0.06550 -2.00029 D39 1.91746 -0.00014 0.06722 0.00179 0.06867 1.98613 D40 2.03409 0.00007 0.07117 0.00621 0.07712 2.11121 D41 0.05298 -0.00032 0.06623 0.00278 0.06908 0.12206 D42 -2.24695 -0.00033 0.07387 -0.00104 0.07224 -2.17471 D43 -2.22418 0.00056 0.06991 0.01423 0.08441 -2.13977 D44 2.07789 0.00017 0.06497 0.01080 0.07637 2.15426 D45 -0.22204 0.00016 0.07261 0.00698 0.07953 -0.14250 D46 0.08468 -0.00026 -0.06451 -0.00904 -0.07354 0.01114 D47 2.06579 0.00013 -0.05957 -0.00561 -0.06550 2.00029 D48 -1.91746 0.00014 -0.06722 -0.00179 -0.06867 -1.98613 D49 -2.03409 -0.00007 -0.07117 -0.00621 -0.07712 -2.11121 D50 -0.05298 0.00032 -0.06623 -0.00278 -0.06908 -0.12206 D51 2.24695 0.00033 -0.07387 0.00104 -0.07224 2.17471 D52 2.22418 -0.00056 -0.06991 -0.01423 -0.08441 2.13977 D53 -2.07789 -0.00017 -0.06497 -0.01080 -0.07637 -2.15426 D54 0.22204 -0.00016 -0.07261 -0.00698 -0.07953 0.14250 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.162311 0.001800 NO RMS Displacement 0.044545 0.001200 NO Predicted change in Energy=-1.303405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067694 2.594655 -0.697542 2 6 0 -0.047461 1.385243 -1.408677 3 6 0 -0.028214 0.181001 -0.709988 4 6 0 -0.028214 0.181001 0.709988 5 6 0 -0.047461 1.385243 1.408677 6 6 0 -0.067694 2.594655 0.697542 7 1 0 -0.084336 3.536874 -1.243713 8 1 0 -0.047304 1.392030 -2.497250 9 1 0 -0.047304 1.392030 2.497250 10 1 0 -0.084336 3.536874 1.243713 11 6 0 -0.007224 -1.165052 1.348654 12 6 0 -0.007224 -1.165052 -1.348654 13 1 0 -0.886040 -1.317765 2.011786 14 1 0 0.859681 -1.282678 2.031329 15 1 0 -0.886040 -1.317765 -2.011786 16 1 0 0.859681 -1.282678 -2.031329 17 16 0 0.024618 -2.323267 0.000000 18 8 0 -1.202944 -3.088890 0.000000 19 8 0 1.284948 -3.031890 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403139 0.000000 3 C 2.414008 1.392384 0.000000 4 C 2.794356 2.437070 1.419976 0.000000 5 C 2.428836 2.817354 2.437070 1.392384 0.000000 6 C 1.395084 2.428836 2.794356 2.414008 1.403139 7 H 1.089201 2.158261 3.398514 3.883553 3.415561 8 H 2.164641 1.088594 2.158995 3.428313 3.905933 9 H 3.413710 3.905933 3.428313 2.158995 1.088594 10 H 2.157899 3.415561 3.883553 3.398514 2.158261 11 C 4.280884 3.756127 2.459737 1.490031 2.551318 12 C 3.816149 2.551318 1.490031 2.459737 3.756127 13 H 4.828786 4.439486 3.223386 2.162601 2.893649 14 H 4.831197 4.446835 3.231954 2.162557 2.885897 15 H 4.207606 2.893649 2.162601 3.223386 4.439486 16 H 4.203893 2.885897 2.162557 3.231954 4.446835 17 S 4.968002 3.967696 2.603504 2.603504 3.967696 18 O 5.837640 4.830877 3.546303 3.546303 4.830877 19 O 5.828740 4.823976 3.542760 3.542760 4.823976 6 7 8 9 10 6 C 0.000000 7 H 2.157899 0.000000 8 H 3.413710 2.484569 0.000000 9 H 2.164641 4.312370 4.994500 0.000000 10 H 1.089201 2.487427 4.312370 2.484569 0.000000 11 C 3.816149 5.369769 4.618576 2.803488 4.703729 12 C 4.280884 4.703729 2.803488 4.618576 5.369769 13 H 4.207606 5.899875 5.327089 2.877871 4.979978 14 H 4.203893 5.902978 5.337106 2.862475 4.973891 15 H 4.828786 4.979978 2.877871 5.327089 5.899875 16 H 4.831197 4.973891 2.862475 5.337106 5.902978 17 S 4.968002 5.991657 4.477149 4.477149 5.991657 18 O 5.837640 6.833657 5.258365 5.258365 6.833657 19 O 5.828740 6.824253 5.251878 5.251878 6.824253 11 12 13 14 15 11 C 0.000000 12 C 2.697308 0.000000 13 H 1.111478 3.476809 0.000000 14 H 1.109687 3.491367 1.746183 0.000000 15 H 3.476809 1.111478 4.023573 4.404038 0.000000 16 H 3.491367 1.109687 4.404038 4.062657 1.746183 17 S 1.778017 1.778017 2.426442 2.430320 2.426442 18 O 2.636242 2.636242 2.699000 3.412202 2.699000 19 O 2.640769 2.640769 3.420336 2.714202 3.420336 16 17 18 19 16 H 0.000000 17 S 2.430320 0.000000 18 O 3.412202 1.446750 0.000000 19 O 2.714202 1.445883 2.488544 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002601 -3.112551 0.697542 2 6 0 0.000255 -1.902972 1.408677 3 6 0 -0.002979 -0.698581 0.709988 4 6 0 -0.002979 -0.698581 -0.709988 5 6 0 0.000255 -1.902972 -1.408677 6 6 0 0.002601 -3.112551 -0.697542 7 1 0 0.003548 -4.054917 1.243713 8 1 0 0.000539 -1.909755 2.497250 9 1 0 0.000539 -1.909755 -2.497250 10 1 0 0.003548 -4.054917 -1.243713 11 6 0 -0.007118 0.647629 -1.348654 12 6 0 -0.007118 0.647629 1.348654 13 1 0 -0.888632 0.783911 -2.011786 14 1 0 0.857440 0.781416 -2.031329 15 1 0 -0.888632 0.783911 2.011786 16 1 0 0.857440 0.781416 2.031329 17 16 0 0.003099 1.806237 0.000000 18 8 0 -1.238541 2.548813 0.000000 19 8 0 1.249982 2.538262 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291832 0.6760096 0.6000664 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9737507670 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003351 Ang= -0.38 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.98D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101627505148 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000038587 -0.000331357 -0.000253619 2 6 -0.000025306 0.000524368 -0.000191331 3 6 0.000004596 -0.000043100 0.000301707 4 6 0.000004596 -0.000043100 -0.000301707 5 6 -0.000025306 0.000524368 0.000191331 6 6 -0.000038587 -0.000331357 0.000253619 7 1 0.000041532 0.000142977 0.000053575 8 1 0.000000593 -0.000080755 0.000070520 9 1 0.000000593 -0.000080755 -0.000070520 10 1 0.000041532 0.000142977 -0.000053575 11 6 -0.000436778 -0.000117858 0.001193495 12 6 -0.000436778 -0.000117858 -0.001193495 13 1 0.000214565 0.000245591 -0.000480117 14 1 0.000337870 0.000031291 -0.000321736 15 1 0.000214565 0.000245591 0.000480117 16 1 0.000337870 0.000031291 0.000321736 17 16 -0.000612157 -0.000854376 0.000000000 18 8 -0.000175279 -0.000024655 0.000000000 19 8 0.000590466 0.000136713 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193495 RMS 0.000353109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489842 RMS 0.000150082 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.46D-04 DEPred=-1.30D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 4.3347D+00 1.1270D+00 Trust test= 1.12D+00 RLast= 3.76D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00932 0.01136 0.01430 0.01921 Eigenvalues --- 0.01950 0.01955 0.02076 0.02076 0.02085 Eigenvalues --- 0.03173 0.04619 0.05442 0.05985 0.06206 Eigenvalues --- 0.07966 0.08385 0.08570 0.09326 0.09452 Eigenvalues --- 0.10575 0.13570 0.15932 0.16000 0.16000 Eigenvalues --- 0.16008 0.22000 0.22378 0.23459 0.24022 Eigenvalues --- 0.24644 0.27116 0.27739 0.28737 0.32542 Eigenvalues --- 0.36715 0.37229 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.37248 0.37363 0.39433 0.39743 Eigenvalues --- 0.41154 0.43599 0.44601 0.45680 0.51466 Eigenvalues --- 0.58188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.27129758D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27445 -0.24288 -0.07612 0.04454 Iteration 1 RMS(Cart)= 0.00999962 RMS(Int)= 0.00012885 Iteration 2 RMS(Cart)= 0.00007012 RMS(Int)= 0.00011558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011558 ClnCor: largest displacement from symmetrization is 5.96D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65155 -0.00018 -0.00058 -0.00020 -0.00081 2.65074 R2 2.63633 0.00016 0.00040 0.00031 0.00066 2.63699 R3 2.05829 0.00010 -0.00012 0.00038 0.00026 2.05855 R4 2.63123 0.00030 0.00044 0.00053 0.00099 2.63221 R5 2.05714 -0.00007 -0.00022 -0.00011 -0.00033 2.05681 R6 2.68337 -0.00004 -0.00065 -0.00007 -0.00073 2.68263 R7 2.81575 0.00023 0.00033 0.00067 0.00098 2.81673 R8 2.63123 0.00030 0.00044 0.00053 0.00099 2.63221 R9 2.81575 0.00023 0.00033 0.00067 0.00098 2.81673 R10 2.65155 -0.00018 -0.00058 -0.00020 -0.00081 2.65074 R11 2.05714 -0.00007 -0.00022 -0.00011 -0.00033 2.05681 R12 2.05829 0.00010 -0.00012 0.00038 0.00026 2.05855 R13 2.10039 -0.00049 -0.00103 -0.00095 -0.00198 2.09841 R14 2.09700 0.00006 0.00072 -0.00009 0.00064 2.09764 R15 3.35997 0.00046 0.00034 0.00120 0.00158 3.36155 R16 2.10039 -0.00049 -0.00103 -0.00095 -0.00198 2.09841 R17 2.09700 0.00006 0.00072 -0.00009 0.00064 2.09764 R18 3.35997 0.00046 0.00034 0.00120 0.00158 3.36155 R19 2.73396 0.00016 -0.00152 0.00102 -0.00050 2.73346 R20 2.73232 0.00045 0.00015 0.00088 0.00103 2.73335 A1 2.10228 0.00006 0.00035 -0.00001 0.00032 2.10261 A2 2.08484 0.00009 0.00027 0.00065 0.00094 2.08577 A3 2.09606 -0.00015 -0.00062 -0.00065 -0.00126 2.09480 A4 2.08443 -0.00006 -0.00071 0.00009 -0.00056 2.08387 A5 2.09605 0.00011 0.00069 0.00041 0.00108 2.09713 A6 2.10270 -0.00005 0.00001 -0.00050 -0.00052 2.10218 A7 2.09647 0.00000 0.00036 -0.00008 0.00023 2.09670 A8 2.17295 -0.00002 0.00019 -0.00029 -0.00034 2.17261 A9 2.01377 0.00002 -0.00055 0.00037 0.00011 2.01387 A10 2.09647 0.00000 0.00036 -0.00008 0.00023 2.09670 A11 2.01377 0.00002 -0.00055 0.00037 0.00011 2.01387 A12 2.17295 -0.00002 0.00019 -0.00029 -0.00034 2.17261 A13 2.08443 -0.00006 -0.00071 0.00009 -0.00056 2.08387 A14 2.10270 -0.00005 0.00001 -0.00050 -0.00052 2.10218 A15 2.09605 0.00011 0.00069 0.00041 0.00108 2.09713 A16 2.10228 0.00006 0.00035 -0.00001 0.00032 2.10261 A17 2.09606 -0.00015 -0.00062 -0.00065 -0.00126 2.09480 A18 2.08484 0.00009 0.00027 0.00065 0.00094 2.08577 A19 1.94842 -0.00010 -0.00103 0.00034 -0.00082 1.94760 A20 1.95029 -0.00009 -0.00221 -0.00071 -0.00310 1.94719 A21 1.83755 0.00007 0.00035 -0.00049 0.00033 1.83787 A22 1.80913 0.00024 0.00235 0.00276 0.00518 1.81431 A23 1.95757 0.00001 0.00144 0.00059 0.00191 1.95949 A24 1.96448 -0.00014 -0.00104 -0.00252 -0.00369 1.96080 A25 1.94842 -0.00010 -0.00103 0.00034 -0.00082 1.94760 A26 1.95029 -0.00009 -0.00221 -0.00071 -0.00310 1.94719 A27 1.83755 0.00007 0.00035 -0.00049 0.00033 1.83787 A28 1.80913 0.00024 0.00235 0.00276 0.00518 1.81431 A29 1.95757 0.00001 0.00144 0.00059 0.00191 1.95949 A30 1.96448 -0.00014 -0.00104 -0.00252 -0.00369 1.96080 A31 1.72206 -0.00019 -0.00166 0.00026 -0.00080 1.72126 A32 1.90660 0.00009 0.00295 -0.00040 0.00237 1.90898 A33 1.91226 -0.00010 -0.00091 -0.00157 -0.00262 1.90964 A34 1.90660 0.00009 0.00295 -0.00040 0.00237 1.90898 A35 1.91226 -0.00010 -0.00091 -0.00157 -0.00262 1.90964 A36 2.07173 0.00015 -0.00228 0.00315 0.00098 2.07271 D1 0.00074 0.00000 -0.00025 -0.00051 -0.00076 -0.00002 D2 -3.14131 0.00002 -0.00075 0.00088 0.00013 -3.14117 D3 -3.13992 -0.00003 0.00021 -0.00229 -0.00208 3.14118 D4 0.00122 -0.00001 -0.00029 -0.00090 -0.00119 0.00003 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14066 -0.00004 0.00046 -0.00179 -0.00133 3.14120 D7 3.14066 0.00004 -0.00046 0.00179 0.00133 -3.14120 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00074 0.00000 0.00025 0.00051 0.00075 0.00002 D10 3.14043 0.00006 0.00070 0.00073 0.00143 -3.14132 D11 3.14131 -0.00002 0.00075 -0.00089 -0.00014 3.14117 D12 -0.00071 0.00004 0.00121 -0.00067 0.00054 -0.00017 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14120 0.00006 0.00041 0.00020 0.00062 -3.14136 D15 -3.14120 -0.00006 -0.00041 -0.00020 -0.00062 3.14136 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.02092 -0.00002 0.01224 0.00133 0.01361 -1.00732 D18 0.99617 0.00016 0.01311 0.00454 0.01760 1.01377 D19 3.13397 -0.00002 0.01076 0.00074 0.01154 -3.13768 D20 2.12026 0.00004 0.01267 0.00154 0.01426 2.13452 D21 -2.14583 0.00021 0.01354 0.00475 0.01825 -2.12758 D22 -0.00803 0.00004 0.01120 0.00094 0.01219 0.00415 D23 0.00074 0.00000 -0.00025 -0.00051 -0.00075 -0.00002 D24 -3.14131 0.00002 -0.00075 0.00089 0.00014 -3.14117 D25 -3.14043 -0.00006 -0.00070 -0.00073 -0.00143 3.14132 D26 0.00071 -0.00004 -0.00121 0.00067 -0.00054 0.00017 D27 -2.12026 -0.00004 -0.01267 -0.00154 -0.01426 -2.13452 D28 2.14583 -0.00021 -0.01354 -0.00475 -0.01825 2.12758 D29 0.00803 -0.00004 -0.01120 -0.00094 -0.01219 -0.00415 D30 1.02092 0.00002 -0.01224 -0.00133 -0.01361 1.00732 D31 -0.99617 -0.00016 -0.01311 -0.00454 -0.01760 -1.01377 D32 -3.13397 0.00002 -0.01076 -0.00074 -0.01154 3.13768 D33 -0.00074 0.00000 0.00025 0.00051 0.00076 0.00002 D34 3.13992 0.00003 -0.00021 0.00229 0.00208 -3.14118 D35 3.14131 -0.00002 0.00075 -0.00088 -0.00013 3.14117 D36 -0.00122 0.00001 0.00029 0.00090 0.00119 -0.00003 D37 -0.01114 0.00005 0.01560 0.00130 0.01689 0.00576 D38 -2.00029 0.00001 0.01216 0.00176 0.01386 -1.98643 D39 1.98613 -0.00019 0.01355 -0.00084 0.01276 1.99889 D40 2.11121 -0.00002 0.01543 0.00174 0.01720 2.12841 D41 0.12206 -0.00006 0.01199 0.00219 0.01417 0.13622 D42 -2.17471 -0.00026 0.01337 -0.00041 0.01307 -2.16164 D43 -2.13977 0.00019 0.01870 0.00396 0.02261 -2.11716 D44 2.15426 0.00015 0.01527 0.00442 0.01958 2.17384 D45 -0.14250 -0.00005 0.01665 0.00182 0.01848 -0.12403 D46 0.01114 -0.00005 -0.01560 -0.00130 -0.01689 -0.00576 D47 2.00029 -0.00001 -0.01216 -0.00176 -0.01386 1.98643 D48 -1.98613 0.00019 -0.01355 0.00084 -0.01276 -1.99889 D49 -2.11121 0.00002 -0.01543 -0.00174 -0.01720 -2.12841 D50 -0.12206 0.00006 -0.01199 -0.00219 -0.01417 -0.13622 D51 2.17471 0.00026 -0.01337 0.00041 -0.01307 2.16164 D52 2.13977 -0.00019 -0.01870 -0.00396 -0.02261 2.11716 D53 -2.15426 -0.00015 -0.01527 -0.00442 -0.01958 -2.17384 D54 0.14250 0.00005 -0.01665 -0.00182 -0.01848 0.12403 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.035840 0.001800 NO RMS Displacement 0.010000 0.001200 NO Predicted change in Energy=-1.208747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072675 2.594280 -0.697718 2 6 0 -0.049874 1.385515 -1.409027 3 6 0 -0.027135 0.181047 -0.709794 4 6 0 -0.027135 0.181047 0.709794 5 6 0 -0.049874 1.385515 1.409027 6 6 0 -0.072675 2.594280 0.697718 7 1 0 -0.090089 3.537292 -1.242770 8 1 0 -0.049591 1.391485 -2.497429 9 1 0 -0.049591 1.391485 2.497429 10 1 0 -0.090089 3.537292 1.242770 11 6 0 -0.001404 -1.165322 1.348824 12 6 0 -0.001404 -1.165322 -1.348824 13 1 0 -0.871479 -1.314564 2.022434 14 1 0 0.877405 -1.283286 2.016603 15 1 0 -0.871479 -1.314564 -2.022434 16 1 0 0.877405 -1.283286 -2.016603 17 16 0 0.013630 -2.324967 0.000000 18 8 0 -1.221910 -3.077138 0.000000 19 8 0 1.267404 -3.046216 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402709 0.000000 3 C 2.413693 1.392906 0.000000 4 C 2.794076 2.437348 1.419588 0.000000 5 C 2.428993 2.818055 2.437348 1.392906 0.000000 6 C 1.395436 2.428993 2.794076 2.413693 1.402709 7 H 1.089337 2.158565 3.398883 3.883407 3.415229 8 H 2.164765 1.088418 2.159005 3.428111 3.906461 9 H 3.414120 3.906461 3.428111 2.159005 1.088418 10 H 2.157560 3.415229 3.883407 3.398883 2.158565 11 C 4.281124 3.756975 2.459935 1.490547 2.552008 12 C 3.816232 2.552008 1.490547 2.459935 3.756975 13 H 4.828703 4.443016 3.227203 2.161664 2.888205 14 H 4.827599 4.440415 3.224237 2.161067 2.889895 15 H 4.203811 2.888205 2.161664 3.227203 4.443016 16 H 4.204477 2.889895 2.161067 3.224237 4.440415 17 S 4.969230 3.969517 2.604913 2.604913 3.969517 18 O 5.828596 4.824344 3.542183 3.542183 4.824344 19 O 5.839334 4.833303 3.548924 3.548924 4.833303 6 7 8 9 10 6 C 0.000000 7 H 2.157560 0.000000 8 H 3.414120 2.486020 0.000000 9 H 2.164765 4.312217 4.994858 0.000000 10 H 1.089337 2.485539 4.312217 2.486020 0.000000 11 C 3.816232 5.370177 4.618793 2.803369 4.704645 12 C 4.281124 4.704645 2.803369 4.618793 5.370177 13 H 4.203811 5.900223 5.331732 2.867721 4.975837 14 H 4.204477 5.898942 5.328246 2.871395 4.977231 15 H 4.828703 4.975837 2.867721 5.331732 5.900223 16 H 4.827599 4.977231 2.871395 5.328246 5.898942 17 S 4.969230 5.993439 4.478076 4.478076 5.993439 18 O 5.828596 6.824674 5.251673 5.251673 6.824674 19 O 5.839334 6.835923 5.259736 5.259736 6.835923 11 12 13 14 15 11 C 0.000000 12 C 2.697648 0.000000 13 H 1.110429 3.484922 0.000000 14 H 1.110023 3.480276 1.749174 0.000000 15 H 3.484922 1.110429 4.044867 4.401522 0.000000 16 H 3.480276 1.110023 4.401522 4.033206 1.749174 17 S 1.778856 1.778856 2.427873 2.428558 2.427873 18 O 2.638939 2.638939 2.705495 3.419315 2.705495 19 O 2.639501 2.639501 3.415213 2.706790 3.415213 16 17 18 19 16 H 0.000000 17 S 2.428558 0.000000 18 O 3.419315 1.446485 0.000000 19 O 2.706790 1.446427 2.489506 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003830 -3.112709 0.697718 2 6 0 0.003530 -1.903729 1.409027 3 6 0 0.003252 -0.699046 0.709794 4 6 0 0.003252 -0.699046 -0.709794 5 6 0 0.003530 -1.903729 -1.409027 6 6 0 0.003830 -3.112709 -0.697718 7 1 0 0.004438 -4.055881 1.242770 8 1 0 0.003928 -1.909693 2.497429 9 1 0 0.003928 -1.909693 -2.497429 10 1 0 0.004438 -4.055881 -1.242770 11 6 0 0.003252 0.647568 -1.348824 12 6 0 0.003252 0.647568 1.348824 13 1 0 -0.869516 0.780158 -2.022434 14 1 0 0.879647 0.782302 -2.016603 15 1 0 -0.869516 0.780158 2.022434 16 1 0 0.879647 0.782302 2.016603 17 16 0 -0.003874 1.807289 0.000000 18 8 0 -1.253561 2.535714 0.000000 19 8 0 1.235890 2.552362 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5286282 0.6756801 0.5998416 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9468946267 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001412 Ang= -0.16 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=7.16D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101642729818 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000019409 -0.000139854 -0.000169421 2 6 0.000018952 0.000162289 0.000026101 3 6 0.000010547 -0.000119966 0.000193362 4 6 0.000010547 -0.000119966 -0.000193362 5 6 0.000018952 0.000162289 -0.000026101 6 6 0.000019409 -0.000139854 0.000169421 7 1 -0.000016346 0.000051855 0.000004554 8 1 -0.000016170 -0.000033214 0.000001820 9 1 -0.000016170 -0.000033214 -0.000001820 10 1 -0.000016346 0.000051855 -0.000004554 11 6 -0.000170189 0.000124350 0.000523097 12 6 -0.000170189 0.000124350 -0.000523097 13 1 0.000078423 0.000053055 -0.000187930 14 1 0.000055760 -0.000032639 -0.000114192 15 1 0.000078423 0.000053055 0.000187930 16 1 0.000055760 -0.000032639 0.000114192 17 16 -0.000012082 -0.000360824 0.000000000 18 8 -0.000117455 0.000088673 0.000000000 19 8 0.000168764 0.000140399 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523097 RMS 0.000146528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182581 RMS 0.000054749 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.52D-05 DEPred=-1.21D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 4.3347D+00 2.6668D-01 Trust test= 1.26D+00 RLast= 8.89D-02 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00932 0.01138 0.01430 0.01921 Eigenvalues --- 0.01955 0.01961 0.02076 0.02080 0.02086 Eigenvalues --- 0.03180 0.04005 0.04989 0.05990 0.06255 Eigenvalues --- 0.07961 0.08381 0.08579 0.09082 0.09314 Eigenvalues --- 0.10595 0.13559 0.15782 0.16000 0.16000 Eigenvalues --- 0.16011 0.22000 0.22481 0.23933 0.24027 Eigenvalues --- 0.24645 0.27118 0.27263 0.28737 0.32347 Eigenvalues --- 0.35785 0.37229 0.37229 0.37230 0.37231 Eigenvalues --- 0.37237 0.37252 0.37356 0.39441 0.39748 Eigenvalues --- 0.41156 0.43445 0.44367 0.45680 0.51440 Eigenvalues --- 0.58285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.89842976D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39760 -0.43290 -0.03188 0.07458 -0.00740 Iteration 1 RMS(Cart)= 0.00254679 RMS(Int)= 0.00008754 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00008744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008744 ClnCor: largest displacement from symmetrization is 7.96D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65074 -0.00011 -0.00025 -0.00010 -0.00037 2.65037 R2 2.63699 0.00010 0.00006 0.00033 0.00035 2.63734 R3 2.05855 0.00004 0.00022 -0.00003 0.00020 2.05874 R4 2.63221 0.00005 0.00007 0.00018 0.00026 2.63248 R5 2.05681 0.00000 -0.00008 0.00005 -0.00003 2.05678 R6 2.68263 -0.00007 -0.00001 -0.00024 -0.00025 2.68238 R7 2.81673 -0.00003 0.00003 0.00000 0.00000 2.81673 R8 2.63221 0.00005 0.00007 0.00018 0.00026 2.63248 R9 2.81673 -0.00003 0.00003 0.00000 0.00000 2.81673 R10 2.65074 -0.00011 -0.00025 -0.00010 -0.00037 2.65037 R11 2.05681 0.00000 -0.00008 0.00005 -0.00003 2.05678 R12 2.05855 0.00004 0.00022 -0.00003 0.00020 2.05874 R13 2.09841 -0.00018 -0.00055 -0.00030 -0.00085 2.09756 R14 2.09764 -0.00002 -0.00007 -0.00005 -0.00011 2.09753 R15 3.36155 0.00014 0.00092 0.00013 0.00108 3.36263 R16 2.09841 -0.00018 -0.00055 -0.00030 -0.00085 2.09756 R17 2.09764 -0.00002 -0.00007 -0.00005 -0.00011 2.09753 R18 3.36155 0.00014 0.00092 0.00013 0.00108 3.36263 R19 2.73346 0.00005 -0.00017 0.00010 -0.00007 2.73339 R20 2.73335 0.00008 0.00013 -0.00001 0.00011 2.73346 A1 2.10261 -0.00001 0.00007 -0.00006 -0.00001 2.10260 A2 2.08577 0.00003 0.00032 0.00005 0.00037 2.08615 A3 2.09480 -0.00003 -0.00038 0.00002 -0.00036 2.09444 A4 2.08387 0.00001 -0.00008 0.00006 0.00003 2.08390 A5 2.09713 0.00003 0.00030 0.00006 0.00034 2.09747 A6 2.10218 -0.00004 -0.00022 -0.00012 -0.00037 2.10181 A7 2.09670 0.00000 0.00001 0.00000 -0.00002 2.09668 A8 2.17261 -0.00007 0.00002 -0.00027 -0.00044 2.17217 A9 2.01387 0.00007 -0.00003 0.00027 0.00046 2.01433 A10 2.09670 0.00000 0.00001 0.00000 -0.00002 2.09668 A11 2.01387 0.00007 -0.00003 0.00027 0.00046 2.01433 A12 2.17261 -0.00007 0.00002 -0.00027 -0.00044 2.17217 A13 2.08387 0.00001 -0.00008 0.00006 0.00003 2.08390 A14 2.10218 -0.00004 -0.00022 -0.00012 -0.00037 2.10181 A15 2.09713 0.00003 0.00030 0.00006 0.00034 2.09747 A16 2.10261 -0.00001 0.00007 -0.00006 -0.00001 2.10260 A17 2.09480 -0.00003 -0.00038 0.00002 -0.00036 2.09444 A18 2.08577 0.00003 0.00032 0.00005 0.00037 2.08615 A19 1.94760 0.00002 -0.00049 0.00020 -0.00040 1.94720 A20 1.94719 0.00004 -0.00017 0.00024 -0.00004 1.94715 A21 1.83787 -0.00009 -0.00041 -0.00049 -0.00054 1.83733 A22 1.81431 0.00006 0.00159 0.00058 0.00221 1.81653 A23 1.95949 0.00002 0.00040 -0.00021 0.00009 1.95958 A24 1.96080 -0.00004 -0.00094 -0.00030 -0.00135 1.95945 A25 1.94760 0.00002 -0.00049 0.00020 -0.00040 1.94720 A26 1.94719 0.00004 -0.00017 0.00024 -0.00004 1.94715 A27 1.83787 -0.00009 -0.00041 -0.00049 -0.00054 1.83733 A28 1.81431 0.00006 0.00159 0.00058 0.00221 1.81653 A29 1.95949 0.00002 0.00040 -0.00021 0.00009 1.95958 A30 1.96080 -0.00004 -0.00094 -0.00030 -0.00135 1.95945 A31 1.72126 0.00003 -0.00070 0.00044 0.00020 1.72146 A32 1.90898 -0.00004 0.00001 -0.00004 -0.00013 1.90885 A33 1.90964 -0.00005 -0.00091 -0.00005 -0.00109 1.90855 A34 1.90898 -0.00004 0.00001 -0.00004 -0.00013 1.90885 A35 1.90964 -0.00005 -0.00091 -0.00005 -0.00109 1.90855 A36 2.07271 0.00014 0.00198 -0.00014 0.00191 2.07462 D1 -0.00002 0.00000 -0.00022 0.00025 0.00003 0.00001 D2 -3.14117 -0.00001 0.00014 -0.00094 -0.00080 3.14121 D3 3.14118 0.00002 -0.00078 0.00159 0.00082 -3.14119 D4 0.00003 0.00000 -0.00042 0.00041 -0.00001 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14120 0.00001 -0.00056 0.00135 0.00079 -3.14119 D7 -3.14120 -0.00001 0.00056 -0.00135 -0.00079 3.14119 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00022 -0.00025 -0.00003 -0.00001 D10 -3.14132 0.00000 0.00028 -0.00068 -0.00041 3.14146 D11 3.14117 0.00001 -0.00014 0.00094 0.00081 -3.14121 D12 -0.00017 0.00001 -0.00008 0.00051 0.00043 0.00026 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14136 0.00000 0.00005 -0.00040 -0.00035 3.14148 D15 3.14136 0.00000 -0.00005 0.00040 0.00035 -3.14148 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.00732 -0.00004 -0.00311 -0.00015 -0.00322 -1.01054 D18 1.01377 0.00007 -0.00155 0.00085 -0.00074 1.01303 D19 -3.13768 -0.00001 -0.00306 0.00030 -0.00276 -3.14044 D20 2.13452 -0.00003 -0.00306 -0.00057 -0.00359 2.13093 D21 -2.12758 0.00008 -0.00150 0.00043 -0.00111 -2.12868 D22 0.00415 -0.00001 -0.00300 -0.00011 -0.00312 0.00103 D23 -0.00002 0.00000 -0.00022 0.00025 0.00003 0.00001 D24 -3.14117 -0.00001 0.00014 -0.00094 -0.00081 3.14121 D25 3.14132 0.00000 -0.00028 0.00068 0.00041 -3.14146 D26 0.00017 -0.00001 0.00008 -0.00051 -0.00043 -0.00026 D27 -2.13452 0.00003 0.00306 0.00057 0.00359 -2.13093 D28 2.12758 -0.00008 0.00150 -0.00043 0.00111 2.12868 D29 -0.00415 0.00001 0.00300 0.00011 0.00312 -0.00103 D30 1.00732 0.00004 0.00311 0.00015 0.00322 1.01054 D31 -1.01377 -0.00007 0.00155 -0.00085 0.00074 -1.01303 D32 3.13768 0.00001 0.00306 -0.00030 0.00276 3.14044 D33 0.00002 0.00000 0.00022 -0.00025 -0.00003 -0.00001 D34 -3.14118 -0.00002 0.00078 -0.00159 -0.00082 3.14119 D35 3.14117 0.00001 -0.00014 0.00094 0.00080 -3.14121 D36 -0.00003 0.00000 0.00042 -0.00041 0.00001 -0.00001 D37 0.00576 -0.00001 -0.00417 -0.00015 -0.00433 0.00143 D38 -1.98643 0.00003 -0.00391 -0.00029 -0.00423 -1.99066 D39 1.99889 -0.00007 -0.00581 -0.00003 -0.00579 1.99309 D40 2.12841 -0.00003 -0.00480 -0.00035 -0.00512 2.12329 D41 0.13622 0.00001 -0.00453 -0.00048 -0.00502 0.13120 D42 -2.16164 -0.00010 -0.00643 -0.00022 -0.00658 -2.16823 D43 -2.11716 0.00002 -0.00315 0.00004 -0.00315 -2.12031 D44 2.17384 0.00007 -0.00289 -0.00009 -0.00305 2.17078 D45 -0.12403 -0.00004 -0.00479 0.00017 -0.00462 -0.12864 D46 -0.00576 0.00001 0.00417 0.00015 0.00433 -0.00143 D47 1.98643 -0.00003 0.00391 0.00029 0.00423 1.99066 D48 -1.99889 0.00007 0.00581 0.00003 0.00579 -1.99309 D49 -2.12841 0.00003 0.00480 0.00035 0.00512 -2.12329 D50 -0.13622 -0.00001 0.00453 0.00048 0.00502 -0.13120 D51 2.16164 0.00010 0.00643 0.00022 0.00658 2.16823 D52 2.11716 -0.00002 0.00315 -0.00004 0.00315 2.12031 D53 -2.17384 -0.00007 0.00289 0.00009 0.00305 -2.17078 D54 0.12403 0.00004 0.00479 -0.00017 0.00462 0.12864 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.011766 0.001800 NO RMS Displacement 0.002547 0.001200 NO Predicted change in Energy=-1.308005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071002 2.594032 -0.697811 2 6 0 -0.049259 1.385406 -1.409009 3 6 0 -0.027600 0.180784 -0.709728 4 6 0 -0.027600 0.180784 0.709728 5 6 0 -0.049259 1.385406 1.409009 6 6 0 -0.071002 2.594032 0.697811 7 1 0 -0.088347 3.537330 -1.242576 8 1 0 -0.049720 1.390984 -2.497395 9 1 0 -0.049720 1.390984 2.497395 10 1 0 -0.088347 3.537330 1.242576 11 6 0 -0.003554 -1.165325 1.349372 12 6 0 -0.003554 -1.165325 -1.349372 13 1 0 -0.875561 -1.314087 2.019839 14 1 0 0.874457 -1.283625 2.018043 15 1 0 -0.875561 -1.314087 -2.019839 16 1 0 0.874457 -1.283625 -2.018043 17 16 0 0.015393 -2.325153 0.000000 18 8 0 -1.217684 -3.081286 0.000000 19 8 0 1.272903 -3.039990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402516 0.000000 3 C 2.413667 1.393046 0.000000 4 C 2.794068 2.437340 1.419456 0.000000 5 C 2.428979 2.818018 2.437340 1.393046 0.000000 6 C 1.395622 2.428979 2.794068 2.413667 1.402516 7 H 1.089440 2.158704 3.399120 3.883501 3.415143 8 H 2.164782 1.088401 2.158895 3.427931 3.906408 9 H 3.414253 3.906408 3.427931 2.158895 1.088401 10 H 2.157594 3.415143 3.883501 3.399120 2.158704 11 C 4.281153 3.757258 2.460179 1.490548 2.551837 12 C 3.815998 2.551837 1.490548 2.460179 3.757258 13 H 4.827663 4.441513 3.225556 2.161034 2.888452 14 H 4.827627 4.440908 3.224738 2.160993 2.889274 15 H 4.203387 2.888452 2.161034 3.225556 4.441513 16 H 4.203942 2.889274 2.160993 3.224738 4.440908 17 S 4.969183 3.969601 2.604858 2.604858 3.969601 18 O 5.831899 4.827200 3.544166 3.544166 4.827200 19 O 5.833971 4.828825 3.545195 3.545195 4.828825 6 7 8 9 10 6 C 0.000000 7 H 2.157594 0.000000 8 H 3.414253 2.486537 0.000000 9 H 2.164782 4.312270 4.994790 0.000000 10 H 1.089440 2.485151 4.312270 2.486537 0.000000 11 C 3.815998 5.370321 4.618925 2.802642 4.704631 12 C 4.281153 4.704631 2.802642 4.618925 5.370321 13 H 4.203387 5.899093 5.329618 2.868359 4.975951 14 H 4.203942 5.899173 5.328867 2.870090 4.976942 15 H 4.827663 4.975951 2.868359 5.329618 5.899093 16 H 4.827627 4.976942 2.870090 5.328867 5.899173 17 S 4.969183 5.993618 4.477823 4.477823 5.993618 18 O 5.831899 6.828284 5.253791 5.253791 6.828284 19 O 5.833971 6.830676 5.255458 5.255458 6.830676 11 12 13 14 15 11 C 0.000000 12 C 2.698745 0.000000 13 H 1.109978 3.483406 0.000000 14 H 1.109964 3.482009 1.750284 0.000000 15 H 3.483406 1.109978 4.039678 4.400907 0.000000 16 H 3.482009 1.109964 4.400907 4.036086 1.750284 17 S 1.779429 1.779429 2.428128 2.428017 2.428128 18 O 2.639284 2.639284 2.705511 3.417767 2.705511 19 O 2.639038 2.639038 3.416781 2.704824 3.416781 16 17 18 19 16 H 0.000000 17 S 2.428017 0.000000 18 O 3.417767 1.446449 0.000000 19 O 2.704824 1.446487 2.490929 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000972 -3.112389 0.697811 2 6 0 0.000972 -1.903568 1.409009 3 6 0 0.000960 -0.698751 0.709728 4 6 0 0.000960 -0.698751 -0.709728 5 6 0 0.000972 -1.903568 -1.409009 6 6 0 0.000972 -3.112389 -0.697811 7 1 0 0.000597 -4.055847 1.242576 8 1 0 0.000612 -1.909153 2.497395 9 1 0 0.000612 -1.909153 -2.497395 10 1 0 0.000597 -4.055847 -1.242576 11 6 0 0.000790 0.647572 -1.349372 12 6 0 0.000790 0.647572 1.349372 13 1 0 -0.873752 0.780626 -2.019839 14 1 0 0.876531 0.781647 -2.018043 15 1 0 -0.873752 0.780626 2.019839 16 1 0 0.876531 0.781647 2.018043 17 16 0 -0.001127 1.807554 0.000000 18 8 0 -1.247605 2.541385 0.000000 19 8 0 1.243322 2.544894 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275553 0.6758035 0.5999646 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9511889601 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000859 Ang= 0.10 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645038960 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000015623 -0.000033749 -0.000077932 2 6 -0.000020546 0.000087134 0.000018582 3 6 0.000011197 -0.000055758 0.000166689 4 6 0.000011197 -0.000055758 -0.000166689 5 6 -0.000020546 0.000087134 -0.000018582 6 6 -0.000015623 -0.000033749 0.000077932 7 1 0.000014483 -0.000006297 0.000009976 8 1 0.000014277 -0.000008834 -0.000011987 9 1 0.000014277 -0.000008834 0.000011987 10 1 0.000014483 -0.000006297 -0.000009976 11 6 -0.000031141 0.000028533 0.000079424 12 6 -0.000031141 0.000028533 -0.000079424 13 1 0.000008705 -0.000009972 -0.000020156 14 1 0.000001088 -0.000009903 -0.000010150 15 1 0.000008705 -0.000009972 0.000020156 16 1 0.000001088 -0.000009903 0.000010150 17 16 0.000052128 -0.000000376 0.000000000 18 8 0.000012065 0.000015678 0.000000000 19 8 -0.000029075 0.000002388 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166689 RMS 0.000045293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103631 RMS 0.000017467 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.31D-06 DEPred=-1.31D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 4.3347D+00 6.8983D-02 Trust test= 1.77D+00 RLast= 2.30D-02 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00932 0.01142 0.01430 0.01921 Eigenvalues --- 0.01955 0.01969 0.02076 0.02079 0.02145 Eigenvalues --- 0.03184 0.03468 0.04925 0.05996 0.06223 Eigenvalues --- 0.07954 0.08098 0.08371 0.09256 0.09312 Eigenvalues --- 0.10564 0.13557 0.15652 0.16000 0.16000 Eigenvalues --- 0.16011 0.22000 0.22456 0.23159 0.24029 Eigenvalues --- 0.24646 0.26953 0.27119 0.28737 0.32148 Eigenvalues --- 0.35288 0.37214 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.37260 0.37339 0.39419 0.39745 Eigenvalues --- 0.41156 0.43042 0.44275 0.45680 0.52246 Eigenvalues --- 0.58602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.71836872D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97446 0.08278 -0.07436 0.01128 0.00586 Iteration 1 RMS(Cart)= 0.00074928 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001476 ClnCor: largest displacement from symmetrization is 5.60D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65037 -0.00005 0.00000 -0.00013 -0.00013 2.65024 R2 2.63734 0.00004 0.00000 0.00011 0.00010 2.63744 R3 2.05874 -0.00001 0.00002 -0.00004 -0.00001 2.05873 R4 2.63248 0.00005 0.00001 0.00010 0.00011 2.63259 R5 2.05678 0.00001 -0.00001 0.00003 0.00003 2.05681 R6 2.68238 -0.00010 0.00003 -0.00026 -0.00023 2.68215 R7 2.81673 0.00000 0.00004 -0.00003 0.00001 2.81673 R8 2.63248 0.00005 0.00001 0.00010 0.00011 2.63259 R9 2.81673 0.00000 0.00004 -0.00003 0.00001 2.81673 R10 2.65037 -0.00005 0.00000 -0.00013 -0.00013 2.65024 R11 2.05678 0.00001 -0.00001 0.00003 0.00003 2.05681 R12 2.05874 -0.00001 0.00002 -0.00004 -0.00001 2.05873 R13 2.09756 -0.00002 -0.00004 -0.00007 -0.00011 2.09745 R14 2.09753 0.00000 -0.00003 -0.00001 -0.00003 2.09750 R15 3.36263 0.00000 0.00010 0.00002 0.00013 3.36276 R16 2.09756 -0.00002 -0.00004 -0.00007 -0.00011 2.09745 R17 2.09753 0.00000 -0.00003 -0.00001 -0.00003 2.09750 R18 3.36263 0.00000 0.00010 0.00002 0.00013 3.36276 R19 2.73339 -0.00002 0.00006 -0.00009 -0.00004 2.73336 R20 2.73346 -0.00003 0.00004 -0.00009 -0.00004 2.73342 A1 2.10260 -0.00001 0.00001 -0.00003 -0.00003 2.10257 A2 2.08615 0.00001 0.00003 0.00004 0.00007 2.08622 A3 2.09444 0.00000 -0.00003 -0.00001 -0.00005 2.09440 A4 2.08390 0.00001 0.00000 0.00003 0.00003 2.08394 A5 2.09747 0.00001 0.00002 0.00005 0.00006 2.09753 A6 2.10181 -0.00001 -0.00002 -0.00008 -0.00010 2.10172 A7 2.09668 0.00000 0.00000 0.00000 -0.00001 2.09668 A8 2.17217 -0.00003 0.00003 -0.00012 -0.00012 2.17205 A9 2.01433 0.00003 -0.00002 0.00011 0.00013 2.01446 A10 2.09668 0.00000 0.00000 0.00000 -0.00001 2.09668 A11 2.01433 0.00003 -0.00002 0.00011 0.00013 2.01446 A12 2.17217 -0.00003 0.00003 -0.00012 -0.00012 2.17205 A13 2.08390 0.00001 0.00000 0.00003 0.00003 2.08394 A14 2.10181 -0.00001 -0.00002 -0.00008 -0.00010 2.10172 A15 2.09747 0.00001 0.00002 0.00005 0.00006 2.09753 A16 2.10260 -0.00001 0.00001 -0.00003 -0.00003 2.10257 A17 2.09444 0.00000 -0.00003 -0.00001 -0.00005 2.09440 A18 2.08615 0.00001 0.00003 0.00004 0.00007 2.08622 A19 1.94720 0.00002 -0.00006 0.00012 0.00005 1.94725 A20 1.94715 0.00002 0.00004 0.00009 0.00011 1.94726 A21 1.83733 -0.00003 -0.00007 -0.00017 -0.00018 1.83715 A22 1.81653 0.00000 0.00012 0.00014 0.00027 1.81680 A23 1.95958 0.00000 0.00002 -0.00009 -0.00009 1.95949 A24 1.95945 0.00000 -0.00006 -0.00008 -0.00016 1.95929 A25 1.94720 0.00002 -0.00006 0.00012 0.00005 1.94725 A26 1.94715 0.00002 0.00004 0.00009 0.00011 1.94726 A27 1.83733 -0.00003 -0.00007 -0.00017 -0.00018 1.83715 A28 1.81653 0.00000 0.00012 0.00014 0.00027 1.81680 A29 1.95958 0.00000 0.00002 -0.00009 -0.00009 1.95949 A30 1.95945 0.00000 -0.00006 -0.00008 -0.00016 1.95929 A31 1.72146 0.00001 -0.00009 0.00012 0.00011 1.72157 A32 1.90885 -0.00001 -0.00001 -0.00009 -0.00012 1.90873 A33 1.90855 0.00001 -0.00007 0.00009 0.00000 1.90855 A34 1.90885 -0.00001 -0.00001 -0.00009 -0.00012 1.90873 A35 1.90855 0.00001 -0.00007 0.00009 0.00000 1.90855 A36 2.07462 0.00000 0.00020 -0.00008 0.00013 2.07475 D1 0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 D2 3.14121 0.00001 0.00008 0.00035 0.00043 -3.14154 D3 -3.14119 -0.00001 -0.00015 -0.00043 -0.00058 3.14142 D4 0.00001 0.00000 -0.00005 -0.00004 -0.00009 -0.00007 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14119 -0.00001 -0.00014 -0.00039 -0.00052 3.14147 D7 3.14119 0.00001 0.00014 0.00039 0.00052 -3.14147 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00005 D10 3.14146 0.00000 0.00007 0.00018 0.00025 -3.14148 D11 -3.14121 -0.00001 -0.00009 -0.00035 -0.00044 3.14154 D12 0.00026 -0.00001 -0.00003 -0.00021 -0.00025 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14148 0.00000 0.00005 0.00012 0.00017 -3.14154 D15 -3.14148 0.00000 -0.00005 -0.00012 -0.00017 3.14154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01054 -0.00001 -0.00085 -0.00034 -0.00118 -1.01172 D18 1.01303 0.00001 -0.00071 -0.00003 -0.00074 1.01229 D19 -3.14044 -0.00001 -0.00080 -0.00019 -0.00099 -3.14143 D20 2.13093 -0.00001 -0.00080 -0.00021 -0.00100 2.12993 D21 -2.12868 0.00001 -0.00065 0.00010 -0.00056 -2.12925 D22 0.00103 -0.00001 -0.00075 -0.00006 -0.00081 0.00023 D23 0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 D24 3.14121 0.00001 0.00009 0.00035 0.00044 -3.14154 D25 -3.14146 0.00000 -0.00007 -0.00018 -0.00025 3.14148 D26 -0.00026 0.00001 0.00003 0.00021 0.00025 -0.00001 D27 -2.13093 0.00001 0.00080 0.00021 0.00100 -2.12993 D28 2.12868 -0.00001 0.00065 -0.00010 0.00056 2.12925 D29 -0.00103 0.00001 0.00075 0.00006 0.00081 -0.00023 D30 1.01054 0.00001 0.00085 0.00034 0.00118 1.01172 D31 -1.01303 -0.00001 0.00071 0.00003 0.00074 -1.01229 D32 3.14044 0.00001 0.00080 0.00019 0.00099 3.14143 D33 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00005 D34 3.14119 0.00001 0.00015 0.00043 0.00058 -3.14142 D35 -3.14121 -0.00001 -0.00008 -0.00035 -0.00043 3.14154 D36 -0.00001 0.00000 0.00005 0.00004 0.00009 0.00007 D37 0.00143 -0.00001 -0.00104 -0.00008 -0.00112 0.00031 D38 -1.99066 0.00000 -0.00098 0.00000 -0.00099 -1.99165 D39 1.99309 0.00000 -0.00118 0.00010 -0.00107 1.99202 D40 2.12329 -0.00001 -0.00114 -0.00009 -0.00123 2.12207 D41 0.13120 0.00000 -0.00108 -0.00001 -0.00110 0.13010 D42 -2.16823 0.00001 -0.00128 0.00009 -0.00118 -2.16940 D43 -2.12031 -0.00001 -0.00101 -0.00003 -0.00104 -2.12135 D44 2.17078 0.00000 -0.00095 0.00005 -0.00092 2.16987 D45 -0.12864 0.00001 -0.00115 0.00015 -0.00100 -0.12964 D46 -0.00143 0.00001 0.00104 0.00008 0.00112 -0.00031 D47 1.99066 0.00000 0.00098 0.00000 0.00099 1.99165 D48 -1.99309 0.00000 0.00118 -0.00010 0.00107 -1.99202 D49 -2.12329 0.00001 0.00114 0.00009 0.00123 -2.12207 D50 -0.13120 0.00000 0.00108 0.00001 0.00110 -0.13010 D51 2.16823 -0.00001 0.00128 -0.00009 0.00118 2.16940 D52 2.12031 0.00001 0.00101 0.00003 0.00104 2.12135 D53 -2.17078 0.00000 0.00095 -0.00005 0.00092 -2.16987 D54 0.12864 -0.00001 0.00115 -0.00015 0.00100 0.12964 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-1.150117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070807 2.594008 -0.697838 2 6 0 -0.049434 1.385416 -1.408968 3 6 0 -0.028073 0.180732 -0.709666 4 6 0 -0.028073 0.180732 0.709666 5 6 0 -0.049434 1.385416 1.408968 6 6 0 -0.070807 2.594008 0.697838 7 1 0 -0.087369 3.537339 -1.242556 8 1 0 -0.049483 1.390905 -2.497370 9 1 0 -0.049483 1.390905 2.497370 10 1 0 -0.087369 3.537339 1.242556 11 6 0 -0.004129 -1.165299 1.349487 12 6 0 -0.004129 -1.165299 -1.349487 13 1 0 -0.876629 -1.314339 2.019158 14 1 0 0.873511 -1.283483 2.018637 15 1 0 -0.876629 -1.314339 -2.019158 16 1 0 0.873511 -1.283483 -2.018637 17 16 0 0.016115 -2.325078 0.000000 18 8 0 -1.216228 -3.082370 0.000000 19 8 0 1.274378 -3.038542 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.413683 1.393106 0.000000 4 C 2.794064 2.437280 1.419332 0.000000 5 C 2.428947 2.817937 2.437280 1.393106 0.000000 6 C 1.395675 2.428947 2.794064 2.413683 1.402447 7 H 1.089434 2.158681 3.399161 3.883490 3.415083 8 H 2.164770 1.088416 2.158903 3.427836 3.906342 9 H 3.414274 3.906342 3.427836 2.158903 1.088416 10 H 2.157609 3.415083 3.883490 3.399161 2.158681 11 C 4.281165 3.757297 2.460180 1.490552 2.551811 12 C 3.815951 2.551811 1.490552 2.460180 3.757297 13 H 4.827690 4.441281 3.225177 2.161031 2.888816 14 H 4.827619 4.441096 3.224968 2.161061 2.889040 15 H 4.203619 2.888816 2.161031 3.225177 4.441281 16 H 4.203711 2.889040 2.161061 3.224968 4.441096 17 S 4.969098 3.969541 2.604739 2.604739 3.969541 18 O 5.832686 4.827806 3.544457 3.544457 4.827806 19 O 5.832848 4.827948 3.544535 3.544535 4.827948 6 7 8 9 10 6 C 0.000000 7 H 2.157609 0.000000 8 H 3.414274 2.486598 0.000000 9 H 2.164770 4.312269 4.994741 0.000000 10 H 1.089434 2.485112 4.312269 2.486598 0.000000 11 C 3.815951 5.370328 4.618934 2.802476 4.704590 12 C 4.281165 4.704590 2.802476 4.618934 5.370328 13 H 4.203619 5.899194 5.329310 2.869007 4.976426 14 H 4.203711 5.899067 5.329033 2.869400 4.976537 15 H 4.827690 4.976426 2.869007 5.329310 5.899194 16 H 4.827619 4.976537 2.869400 5.329033 5.899067 17 S 4.969098 5.993545 4.477688 4.477688 5.993545 18 O 5.832686 6.829261 5.254364 5.254364 6.829261 19 O 5.832848 6.829386 5.254471 5.254471 6.829386 11 12 13 14 15 11 C 0.000000 12 C 2.698974 0.000000 13 H 1.109923 3.482993 0.000000 14 H 1.109947 3.482597 1.750413 0.000000 15 H 3.482993 1.109923 4.038316 4.400879 0.000000 16 H 3.482597 1.109947 4.400879 4.037274 1.750413 17 S 1.779498 1.779498 2.428083 2.427951 2.428083 18 O 2.639216 2.639216 2.705229 3.417294 2.705229 19 O 2.639078 2.639078 3.417120 2.704777 3.417120 16 17 18 19 16 H 0.000000 17 S 2.427951 0.000000 18 O 3.417294 1.446430 0.000000 19 O 2.704777 1.446464 2.490992 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000301 -3.112329 0.697838 2 6 0 0.000174 -1.903548 1.408968 3 6 0 0.000106 -0.698675 0.709666 4 6 0 0.000106 -0.698675 -0.709666 5 6 0 0.000174 -1.903548 -1.408968 6 6 0 0.000301 -3.112329 -0.697838 7 1 0 0.000519 -4.055805 1.242556 8 1 0 0.000223 -1.909037 2.497370 9 1 0 0.000223 -1.909037 -2.497370 10 1 0 0.000519 -4.055805 -1.242556 11 6 0 0.000106 0.647569 -1.349487 12 6 0 0.000106 0.647569 1.349487 13 1 0 -0.874907 0.781067 -2.019158 14 1 0 0.875506 0.781344 -2.018637 15 1 0 -0.874907 0.781067 2.019158 16 1 0 0.875506 0.781344 2.018637 17 16 0 -0.000281 1.807525 0.000000 18 8 0 -1.245898 2.542779 0.000000 19 8 0 1.245094 2.543255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274882 0.6758353 0.5999900 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9536306239 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000215 Ang= 0.02 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=9.28D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645160812 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005509 -0.000018974 -0.000057952 2 6 0.000003176 0.000061431 -0.000000247 3 6 0.000002836 -0.000034956 0.000083182 4 6 0.000002836 -0.000034956 -0.000083182 5 6 0.000003176 0.000061431 0.000000247 6 6 0.000005509 -0.000018974 0.000057952 7 1 -0.000005058 -0.000004361 0.000006893 8 1 -0.000002242 -0.000006234 -0.000006348 9 1 -0.000002242 -0.000006234 0.000006348 10 1 -0.000005058 -0.000004361 -0.000006893 11 6 -0.000002014 0.000008402 0.000006281 12 6 -0.000002014 0.000008402 -0.000006281 13 1 -0.000001026 -0.000008037 0.000002437 14 1 -0.000005214 0.000000386 0.000003357 15 1 -0.000001026 -0.000008037 -0.000002437 16 1 -0.000005214 0.000000386 -0.000003357 17 16 0.000026925 0.000019579 0.000000000 18 8 0.000003838 -0.000006310 0.000000000 19 8 -0.000022698 -0.000008585 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083182 RMS 0.000024393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050907 RMS 0.000009755 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.22D-07 DEPred=-1.15D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.79D-03 DXMaxT set to 2.58D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00932 0.01147 0.01430 0.01921 Eigenvalues --- 0.01955 0.02001 0.02076 0.02080 0.02580 Eigenvalues --- 0.03185 0.03585 0.04879 0.05997 0.06004 Eigenvalues --- 0.07953 0.08076 0.08369 0.09170 0.09313 Eigenvalues --- 0.10609 0.13557 0.15182 0.16000 0.16000 Eigenvalues --- 0.16002 0.22000 0.22022 0.22569 0.24029 Eigenvalues --- 0.24646 0.26492 0.27119 0.28737 0.31718 Eigenvalues --- 0.34642 0.37013 0.37229 0.37229 0.37230 Eigenvalues --- 0.37231 0.37253 0.37336 0.38494 0.39730 Eigenvalues --- 0.41107 0.41156 0.43889 0.45680 0.51870 Eigenvalues --- 0.59131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.95791837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17323 -0.13396 -0.06931 0.03639 -0.00635 Iteration 1 RMS(Cart)= 0.00021811 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 2.72D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00003 -0.00003 -0.00007 -0.00009 2.65015 R2 2.63744 0.00004 0.00002 0.00010 0.00012 2.63756 R3 2.05873 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R4 2.63259 0.00004 0.00001 0.00011 0.00011 2.63270 R5 2.05681 0.00001 0.00001 0.00001 0.00002 2.05683 R6 2.68215 -0.00005 -0.00005 -0.00013 -0.00017 2.68198 R7 2.81673 0.00000 -0.00003 0.00004 0.00001 2.81674 R8 2.63259 0.00004 0.00001 0.00011 0.00011 2.63270 R9 2.81673 0.00000 -0.00003 0.00004 0.00001 2.81674 R10 2.65024 -0.00003 -0.00003 -0.00007 -0.00009 2.65015 R11 2.05681 0.00001 0.00001 0.00001 0.00002 2.05683 R12 2.05873 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R13 2.09745 0.00000 -0.00001 0.00000 -0.00001 2.09744 R14 2.09750 0.00000 -0.00001 -0.00001 -0.00002 2.09748 R15 3.36276 0.00000 0.00002 0.00002 0.00004 3.36280 R16 2.09745 0.00000 -0.00001 0.00000 -0.00001 2.09744 R17 2.09750 0.00000 -0.00001 -0.00001 -0.00002 2.09748 R18 3.36276 0.00000 0.00002 0.00002 0.00004 3.36280 R19 2.73336 0.00000 -0.00003 0.00005 0.00002 2.73338 R20 2.73342 -0.00002 -0.00004 0.00001 -0.00003 2.73340 A1 2.10257 0.00000 -0.00001 0.00000 -0.00001 2.10256 A2 2.08622 0.00001 0.00000 0.00004 0.00005 2.08626 A3 2.09440 0.00000 0.00001 -0.00004 -0.00004 2.09436 A4 2.08394 0.00000 0.00001 -0.00001 0.00001 2.08394 A5 2.09753 0.00001 0.00000 0.00005 0.00006 2.09759 A6 2.10172 -0.00001 -0.00002 -0.00005 -0.00006 2.10165 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A8 2.17205 -0.00001 -0.00003 -0.00003 -0.00006 2.17199 A9 2.01446 0.00001 0.00004 0.00003 0.00006 2.01452 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A11 2.01446 0.00001 0.00004 0.00003 0.00006 2.01452 A12 2.17205 -0.00001 -0.00003 -0.00003 -0.00006 2.17199 A13 2.08394 0.00000 0.00001 -0.00001 0.00001 2.08394 A14 2.10172 -0.00001 -0.00002 -0.00005 -0.00006 2.10165 A15 2.09753 0.00001 0.00000 0.00005 0.00006 2.09759 A16 2.10257 0.00000 -0.00001 0.00000 -0.00001 2.10256 A17 2.09440 0.00000 0.00001 -0.00004 -0.00004 2.09436 A18 2.08622 0.00001 0.00000 0.00004 0.00005 2.08626 A19 1.94725 0.00001 0.00001 0.00004 0.00006 1.94730 A20 1.94726 0.00000 0.00006 -0.00001 0.00005 1.94732 A21 1.83715 -0.00001 -0.00004 -0.00003 -0.00008 1.83707 A22 1.81680 0.00000 0.00002 0.00001 0.00002 1.81682 A23 1.95949 0.00000 -0.00004 -0.00004 -0.00008 1.95941 A24 1.95929 0.00000 0.00000 0.00002 0.00002 1.95931 A25 1.94725 0.00001 0.00001 0.00004 0.00006 1.94730 A26 1.94726 0.00000 0.00006 -0.00001 0.00005 1.94732 A27 1.83715 -0.00001 -0.00004 -0.00003 -0.00008 1.83707 A28 1.81680 0.00000 0.00002 0.00001 0.00002 1.81682 A29 1.95949 0.00000 -0.00004 -0.00004 -0.00008 1.95941 A30 1.95929 0.00000 0.00000 0.00002 0.00002 1.95931 A31 1.72157 0.00000 0.00004 0.00001 0.00004 1.72160 A32 1.90873 0.00000 -0.00006 0.00000 -0.00006 1.90867 A33 1.90855 0.00001 0.00002 0.00006 0.00008 1.90863 A34 1.90873 0.00000 -0.00006 0.00000 -0.00006 1.90867 A35 1.90855 0.00001 0.00002 0.00006 0.00008 1.90863 A36 2.07475 -0.00001 0.00004 -0.00010 -0.00006 2.07469 D1 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00001 D2 -3.14154 0.00000 0.00002 -0.00007 -0.00005 3.14159 D3 3.14142 0.00000 0.00000 0.00015 0.00015 3.14157 D4 -0.00007 0.00000 0.00001 0.00004 0.00006 -0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14147 0.00000 0.00000 0.00011 0.00011 3.14157 D7 -3.14147 0.00000 0.00000 -0.00011 -0.00011 -3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00005 0.00000 -0.00001 -0.00003 -0.00004 0.00001 D10 -3.14148 0.00000 -0.00001 -0.00010 -0.00011 3.14159 D11 3.14154 0.00000 -0.00002 0.00007 0.00005 -3.14159 D12 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 -0.00001 -0.00006 -0.00006 3.14158 D15 3.14154 0.00000 0.00001 0.00006 0.00006 -3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01172 0.00000 -0.00036 0.00001 -0.00035 -1.01207 D18 1.01229 0.00000 -0.00029 0.00004 -0.00025 1.01204 D19 -3.14143 0.00000 -0.00028 0.00005 -0.00024 3.14152 D20 2.12993 -0.00001 -0.00036 -0.00005 -0.00041 2.12951 D21 -2.12925 0.00000 -0.00030 -0.00002 -0.00032 -2.12956 D22 0.00023 0.00000 -0.00029 -0.00001 -0.00030 -0.00008 D23 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00001 D24 -3.14154 0.00000 0.00002 -0.00007 -0.00005 3.14159 D25 3.14148 0.00000 0.00001 0.00010 0.00011 -3.14159 D26 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 D27 -2.12993 0.00001 0.00036 0.00005 0.00041 -2.12951 D28 2.12925 0.00000 0.00030 0.00002 0.00032 2.12956 D29 -0.00023 0.00000 0.00029 0.00001 0.00030 0.00008 D30 1.01172 0.00000 0.00036 -0.00001 0.00035 1.01207 D31 -1.01229 0.00000 0.00029 -0.00004 0.00025 -1.01204 D32 3.14143 0.00000 0.00028 -0.00005 0.00024 -3.14152 D33 0.00005 0.00000 -0.00001 -0.00003 -0.00004 0.00001 D34 -3.14142 0.00000 0.00000 -0.00015 -0.00015 -3.14157 D35 3.14154 0.00000 -0.00002 0.00007 0.00005 -3.14159 D36 0.00007 0.00000 -0.00001 -0.00004 -0.00006 0.00002 D37 0.00031 0.00000 -0.00040 -0.00002 -0.00042 -0.00011 D38 -1.99165 0.00000 -0.00034 -0.00002 -0.00036 -1.99201 D39 1.99202 0.00001 -0.00036 0.00007 -0.00029 1.99173 D40 2.12207 0.00000 -0.00044 0.00000 -0.00044 2.12162 D41 0.13010 0.00000 -0.00037 -0.00001 -0.00038 0.12972 D42 -2.16940 0.00001 -0.00040 0.00008 -0.00032 -2.16972 D43 -2.12135 0.00000 -0.00045 0.00000 -0.00045 -2.12180 D44 2.16987 0.00000 -0.00038 -0.00001 -0.00039 2.16948 D45 -0.12964 0.00001 -0.00040 0.00008 -0.00032 -0.12996 D46 -0.00031 0.00000 0.00040 0.00002 0.00042 0.00011 D47 1.99165 0.00000 0.00034 0.00002 0.00036 1.99201 D48 -1.99202 -0.00001 0.00036 -0.00007 0.00029 -1.99173 D49 -2.12207 0.00000 0.00044 0.00000 0.00044 -2.12162 D50 -0.13010 0.00000 0.00037 0.00001 0.00038 -0.12972 D51 2.16940 -0.00001 0.00040 -0.00008 0.00032 2.16972 D52 2.12135 0.00000 0.00045 0.00000 0.00045 2.12180 D53 -2.16987 0.00000 0.00038 0.00001 0.00039 -2.16948 D54 0.12964 -0.00001 0.00040 -0.00008 0.00032 0.12996 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.416824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(12,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(12,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(12,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4685 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5314 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4009 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1795 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1307 -DE/DX = 0.0 ! ! A8 A(2,3,12) 124.4493 -DE/DX = 0.0 ! ! A9 A(4,3,12) 115.42 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.42 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4493 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4009 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4196 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1795 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4685 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0001 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5314 -DE/DX = 0.0 ! ! A19 A(4,11,13) 111.5689 -DE/DX = 0.0 ! ! A20 A(4,11,14) 111.5699 -DE/DX = 0.0 ! ! A21 A(4,11,17) 105.2608 -DE/DX = 0.0 ! ! A22 A(13,11,14) 104.0949 -DE/DX = 0.0 ! ! A23 A(13,11,17) 112.2704 -DE/DX = 0.0 ! ! A24 A(14,11,17) 112.259 -DE/DX = 0.0 ! ! A25 A(3,12,15) 111.5689 -DE/DX = 0.0 ! ! A26 A(3,12,16) 111.5699 -DE/DX = 0.0 ! ! A27 A(3,12,17) 105.2608 -DE/DX = 0.0 ! ! A28 A(15,12,16) 104.0949 -DE/DX = 0.0 ! ! A29 A(15,12,17) 112.2704 -DE/DX = 0.0 ! ! A30 A(16,12,17) 112.259 -DE/DX = 0.0 ! ! A31 A(11,17,12) 98.6384 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.362 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3518 -DE/DX = 0.0 ! ! A34 A(12,17,18) 109.362 -DE/DX = 0.0 ! ! A35 A(12,17,19) 109.3518 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.99 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0043 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9927 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9927 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.003 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0032 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -180.0032 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -57.9674 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 57.9998 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) 180.0095 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) 122.036 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) -121.9969 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) 0.0129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.003 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0063 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0006 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -122.036 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 121.9969 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -0.0129 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 57.9674 -DE/DX = 0.0 ! ! D31 D(5,4,11,14) -57.9998 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -180.0095 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0027 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.99 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.003 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0043 -DE/DX = 0.0 ! ! D37 D(4,11,17,12) 0.0179 -DE/DX = 0.0 ! ! D38 D(4,11,17,18) -114.1134 -DE/DX = 0.0 ! ! D39 D(4,11,17,19) 114.1346 -DE/DX = 0.0 ! ! D40 D(13,11,17,12) 121.5856 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 7.4543 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -124.2977 -DE/DX = 0.0 ! ! D43 D(14,11,17,12) -121.5445 -DE/DX = 0.0 ! ! D44 D(14,11,17,18) 124.3242 -DE/DX = 0.0 ! ! D45 D(14,11,17,19) -7.4278 -DE/DX = 0.0 ! ! D46 D(3,12,17,11) -0.0179 -DE/DX = 0.0 ! ! D47 D(3,12,17,18) 114.1134 -DE/DX = 0.0 ! ! D48 D(3,12,17,19) -114.1346 -DE/DX = 0.0 ! ! D49 D(15,12,17,11) -121.5856 -DE/DX = 0.0 ! ! D50 D(15,12,17,18) -7.4543 -DE/DX = 0.0 ! ! D51 D(15,12,17,19) 124.2977 -DE/DX = 0.0 ! ! D52 D(16,12,17,11) 121.5445 -DE/DX = 0.0 ! ! D53 D(16,12,17,18) -124.3242 -DE/DX = 0.0 ! ! D54 D(16,12,17,19) 7.4278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070807 2.594008 -0.697838 2 6 0 -0.049434 1.385416 -1.408968 3 6 0 -0.028073 0.180732 -0.709666 4 6 0 -0.028073 0.180732 0.709666 5 6 0 -0.049434 1.385416 1.408968 6 6 0 -0.070807 2.594008 0.697838 7 1 0 -0.087369 3.537339 -1.242556 8 1 0 -0.049483 1.390905 -2.497370 9 1 0 -0.049483 1.390905 2.497370 10 1 0 -0.087369 3.537339 1.242556 11 6 0 -0.004129 -1.165299 1.349487 12 6 0 -0.004129 -1.165299 -1.349487 13 1 0 -0.876629 -1.314339 2.019158 14 1 0 0.873511 -1.283483 2.018637 15 1 0 -0.876629 -1.314339 -2.019158 16 1 0 0.873511 -1.283483 -2.018637 17 16 0 0.016115 -2.325078 0.000000 18 8 0 -1.216228 -3.082370 0.000000 19 8 0 1.274378 -3.038542 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.413683 1.393106 0.000000 4 C 2.794064 2.437280 1.419332 0.000000 5 C 2.428947 2.817937 2.437280 1.393106 0.000000 6 C 1.395675 2.428947 2.794064 2.413683 1.402447 7 H 1.089434 2.158681 3.399161 3.883490 3.415083 8 H 2.164770 1.088416 2.158903 3.427836 3.906342 9 H 3.414274 3.906342 3.427836 2.158903 1.088416 10 H 2.157609 3.415083 3.883490 3.399161 2.158681 11 C 4.281165 3.757297 2.460180 1.490552 2.551811 12 C 3.815951 2.551811 1.490552 2.460180 3.757297 13 H 4.827690 4.441281 3.225177 2.161031 2.888816 14 H 4.827619 4.441096 3.224968 2.161061 2.889040 15 H 4.203619 2.888816 2.161031 3.225177 4.441281 16 H 4.203711 2.889040 2.161061 3.224968 4.441096 17 S 4.969098 3.969541 2.604739 2.604739 3.969541 18 O 5.832686 4.827806 3.544457 3.544457 4.827806 19 O 5.832848 4.827948 3.544535 3.544535 4.827948 6 7 8 9 10 6 C 0.000000 7 H 2.157609 0.000000 8 H 3.414274 2.486598 0.000000 9 H 2.164770 4.312269 4.994741 0.000000 10 H 1.089434 2.485112 4.312269 2.486598 0.000000 11 C 3.815951 5.370328 4.618934 2.802476 4.704590 12 C 4.281165 4.704590 2.802476 4.618934 5.370328 13 H 4.203619 5.899194 5.329310 2.869007 4.976426 14 H 4.203711 5.899067 5.329033 2.869400 4.976537 15 H 4.827690 4.976426 2.869007 5.329310 5.899194 16 H 4.827619 4.976537 2.869400 5.329033 5.899067 17 S 4.969098 5.993545 4.477688 4.477688 5.993545 18 O 5.832686 6.829261 5.254364 5.254364 6.829261 19 O 5.832848 6.829386 5.254471 5.254471 6.829386 11 12 13 14 15 11 C 0.000000 12 C 2.698974 0.000000 13 H 1.109923 3.482993 0.000000 14 H 1.109947 3.482597 1.750413 0.000000 15 H 3.482993 1.109923 4.038316 4.400879 0.000000 16 H 3.482597 1.109947 4.400879 4.037274 1.750413 17 S 1.779498 1.779498 2.428083 2.427951 2.428083 18 O 2.639216 2.639216 2.705229 3.417294 2.705229 19 O 2.639078 2.639078 3.417120 2.704777 3.417120 16 17 18 19 16 H 0.000000 17 S 2.427951 0.000000 18 O 3.417294 1.446430 0.000000 19 O 2.704777 1.446464 2.490992 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000301 -3.112329 0.697838 2 6 0 0.000174 -1.903548 1.408968 3 6 0 0.000106 -0.698675 0.709666 4 6 0 0.000106 -0.698675 -0.709666 5 6 0 0.000174 -1.903548 -1.408968 6 6 0 0.000301 -3.112329 -0.697838 7 1 0 0.000519 -4.055805 1.242556 8 1 0 0.000223 -1.909037 2.497370 9 1 0 0.000223 -1.909037 -2.497370 10 1 0 0.000519 -4.055805 -1.242556 11 6 0 0.000106 0.647569 -1.349487 12 6 0 0.000106 0.647569 1.349487 13 1 0 -0.874907 0.781067 -2.019158 14 1 0 0.875506 0.781344 -2.018637 15 1 0 -0.874907 0.781067 2.019158 16 1 0 0.875506 0.781344 2.018637 17 16 0 -0.000281 1.807525 0.000000 18 8 0 -1.245898 2.542779 0.000000 19 8 0 1.245094 2.543255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274882 0.6758353 0.5999900 ********************************************************************** 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 -- -1.17793 -1.11934 -1.04471 -1.03175 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89282 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54857 -0.53901 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13358 0.13874 0.14556 Alpha virt. eigenvalues -- 0.15939 0.16284 0.16478 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137212 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169686 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137212 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797126 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797126 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772879 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772865 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772879 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555564 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924154 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924221 Mulliken charges: 1 1 C -0.137212 2 C -0.169686 3 C 0.043064 4 C 0.043064 5 C -0.169686 6 C -0.137212 7 H 0.151146 8 H 0.157526 9 H 0.157526 10 H 0.151146 11 C -0.797126 12 C -0.797126 13 H 0.227121 14 H 0.227135 15 H 0.227121 16 H 0.227135 17 S 2.444436 18 O -0.924154 19 O -0.924221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013935 2 C -0.012159 3 C 0.043064 4 C 0.043064 5 C -0.012159 6 C 0.013935 11 C -0.342869 12 C -0.342869 17 S 2.444436 18 O -0.924154 19 O -0.924221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -5.0172 Z= 0.0000 Tot= 5.0172 N-N= 3.409536306239D+02 E-N=-6.097493344197D+02 KE=-3.445631591731D+01 Symmetry A' KE=-2.210926297722D+01 Symmetry A" KE=-1.234705294008D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JB2813|11-Jun-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0708068191,2.5940078709,-0.697837607|C,-0.0494 343278,1.3854163492,-1.4089683161|C,-0.0280728489,0.1807323887,-0.7096 661613|C,-0.0280728489,0.1807323887,0.7096661613|C,-0.0494343278,1.385 4163492,1.4089683161|C,-0.0708068191,2.5940078709,0.697837607|H,-0.087 3688387,3.5373388194,-1.2425560878|H,-0.0494828872,1.3909050969,-2.497 3702534|H,-0.0494828872,1.3909050969,2.4973702534|H,-0.0873688387,3.53 73388194,1.2425560878|C,-0.0041289689,-1.1652991194,1.349487109|C,-0.0 041289689,-1.1652991194,-1.349487109|H,-0.8766291489,-1.3143385106,2.0 191581335|H,0.8735114061,-1.2834832134,2.0186371534|H,-0.8766291489,-1 .3143385106,-2.0191581335|H,0.8735114061,-1.2834832134,-2.0186371534|S ,0.016114718,-2.3250777508,0.|O,-1.2162279877,-3.082369781,0.|O,1.2743 781953,-3.0385418417,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.101 6452|RMSD=2.852e-009|RMSF=2.439e-005|Dipole=-0.034656,1.9735984,0.|PG= CS [SG(O2S1),X(C8H8)]||@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 17:47:52 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0708068191,2.5940078709,-0.697837607 C,0,-0.0494343278,1.3854163492,-1.4089683161 C,0,-0.0280728489,0.1807323887,-0.7096661613 C,0,-0.0280728489,0.1807323887,0.7096661613 C,0,-0.0494343278,1.3854163492,1.4089683161 C,0,-0.0708068191,2.5940078709,0.697837607 H,0,-0.0873688387,3.5373388194,-1.2425560878 H,0,-0.0494828872,1.3909050969,-2.4973702534 H,0,-0.0494828872,1.3909050969,2.4973702534 H,0,-0.0873688387,3.5373388194,1.2425560878 C,0,-0.0041289689,-1.1652991194,1.349487109 C,0,-0.0041289689,-1.1652991194,-1.349487109 H,0,-0.8766291489,-1.3143385106,2.0191581335 H,0,0.8735114061,-1.2834832134,2.0186371534 H,0,-0.8766291489,-1.3143385106,-2.0191581335 H,0,0.8735114061,-1.2834832134,-2.0186371534 S,0,0.016114718,-2.3250777508,0. O,0,-1.2162279877,-3.082369781,0. O,0,1.2743781953,-3.0385418417,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4685 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5314 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0001 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4009 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1795 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4196 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1307 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 124.4493 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 115.42 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1307 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.42 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4493 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4009 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4196 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1795 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4685 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0001 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5314 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 111.5689 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 111.5699 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 105.2608 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 104.0949 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 112.2704 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 112.259 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 111.5689 calculate D2E/DX2 analytically ! ! A26 A(3,12,16) 111.5699 calculate D2E/DX2 analytically ! ! A27 A(3,12,17) 105.2608 calculate D2E/DX2 analytically ! ! A28 A(15,12,16) 104.0949 calculate D2E/DX2 analytically ! ! A29 A(15,12,17) 112.2704 calculate D2E/DX2 analytically ! ! A30 A(16,12,17) 112.259 calculate D2E/DX2 analytically ! ! A31 A(11,17,12) 98.6384 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.362 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.3518 calculate D2E/DX2 analytically ! ! A34 A(12,17,18) 109.362 calculate D2E/DX2 analytically ! ! A35 A(12,17,19) 109.3518 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.997 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.99 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0043 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9927 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9927 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0027 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9937 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.997 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 0.0006 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9968 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9968 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -57.9674 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) 57.9998 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,17) -179.9905 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,15) 122.036 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) -121.9969 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,17) 0.0129 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0027 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.997 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9937 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -0.0006 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -122.036 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 121.9969 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -0.0129 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 57.9674 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,14) -57.9998 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 179.9905 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0027 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.99 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.997 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0043 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,12) 0.0179 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,18) -114.1134 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,19) 114.1346 calculate D2E/DX2 analytically ! ! D40 D(13,11,17,12) 121.5856 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,18) 7.4543 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,19) -124.2977 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,12) -121.5445 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,18) 124.3242 calculate D2E/DX2 analytically ! ! D45 D(14,11,17,19) -7.4278 calculate D2E/DX2 analytically ! ! D46 D(3,12,17,11) -0.0179 calculate D2E/DX2 analytically ! ! D47 D(3,12,17,18) 114.1134 calculate D2E/DX2 analytically ! ! D48 D(3,12,17,19) -114.1346 calculate D2E/DX2 analytically ! ! D49 D(15,12,17,11) -121.5856 calculate D2E/DX2 analytically ! ! D50 D(15,12,17,18) -7.4543 calculate D2E/DX2 analytically ! ! D51 D(15,12,17,19) 124.2977 calculate D2E/DX2 analytically ! ! D52 D(16,12,17,11) 121.5445 calculate D2E/DX2 analytically ! ! D53 D(16,12,17,18) -124.3242 calculate D2E/DX2 analytically ! ! D54 D(16,12,17,19) 7.4278 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 -0.070807 2.594008 -0.697838 2 6 0 -0.049434 1.385416 -1.408968 3 6 0 -0.028073 0.180732 -0.709666 4 6 0 -0.028073 0.180732 0.709666 5 6 0 -0.049434 1.385416 1.408968 6 6 0 -0.070807 2.594008 0.697838 7 1 0 -0.087369 3.537339 -1.242556 8 1 0 -0.049483 1.390905 -2.497370 9 1 0 -0.049483 1.390905 2.497370 10 1 0 -0.087369 3.537339 1.242556 11 6 0 -0.004129 -1.165299 1.349487 12 6 0 -0.004129 -1.165299 -1.349487 13 1 0 -0.876629 -1.314339 2.019158 14 1 0 0.873511 -1.283483 2.018637 15 1 0 -0.876629 -1.314339 -2.019158 16 1 0 0.873511 -1.283483 -2.018637 17 16 0 0.016115 -2.325078 0.000000 18 8 0 -1.216228 -3.082370 0.000000 19 8 0 1.274378 -3.038542 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.413683 1.393106 0.000000 4 C 2.794064 2.437280 1.419332 0.000000 5 C 2.428947 2.817937 2.437280 1.393106 0.000000 6 C 1.395675 2.428947 2.794064 2.413683 1.402447 7 H 1.089434 2.158681 3.399161 3.883490 3.415083 8 H 2.164770 1.088416 2.158903 3.427836 3.906342 9 H 3.414274 3.906342 3.427836 2.158903 1.088416 10 H 2.157609 3.415083 3.883490 3.399161 2.158681 11 C 4.281165 3.757297 2.460180 1.490552 2.551811 12 C 3.815951 2.551811 1.490552 2.460180 3.757297 13 H 4.827690 4.441281 3.225177 2.161031 2.888816 14 H 4.827619 4.441096 3.224968 2.161061 2.889040 15 H 4.203619 2.888816 2.161031 3.225177 4.441281 16 H 4.203711 2.889040 2.161061 3.224968 4.441096 17 S 4.969098 3.969541 2.604739 2.604739 3.969541 18 O 5.832686 4.827806 3.544457 3.544457 4.827806 19 O 5.832848 4.827948 3.544535 3.544535 4.827948 6 7 8 9 10 6 C 0.000000 7 H 2.157609 0.000000 8 H 3.414274 2.486598 0.000000 9 H 2.164770 4.312269 4.994741 0.000000 10 H 1.089434 2.485112 4.312269 2.486598 0.000000 11 C 3.815951 5.370328 4.618934 2.802476 4.704590 12 C 4.281165 4.704590 2.802476 4.618934 5.370328 13 H 4.203619 5.899194 5.329310 2.869007 4.976426 14 H 4.203711 5.899067 5.329033 2.869400 4.976537 15 H 4.827690 4.976426 2.869007 5.329310 5.899194 16 H 4.827619 4.976537 2.869400 5.329033 5.899067 17 S 4.969098 5.993545 4.477688 4.477688 5.993545 18 O 5.832686 6.829261 5.254364 5.254364 6.829261 19 O 5.832848 6.829386 5.254471 5.254471 6.829386 11 12 13 14 15 11 C 0.000000 12 C 2.698974 0.000000 13 H 1.109923 3.482993 0.000000 14 H 1.109947 3.482597 1.750413 0.000000 15 H 3.482993 1.109923 4.038316 4.400879 0.000000 16 H 3.482597 1.109947 4.400879 4.037274 1.750413 17 S 1.779498 1.779498 2.428083 2.427951 2.428083 18 O 2.639216 2.639216 2.705229 3.417294 2.705229 19 O 2.639078 2.639078 3.417120 2.704777 3.417120 16 17 18 19 16 H 0.000000 17 S 2.427951 0.000000 18 O 3.417294 1.446430 0.000000 19 O 2.704777 1.446464 2.490992 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000301 -3.112329 0.697838 2 6 0 0.000174 -1.903548 1.408968 3 6 0 0.000106 -0.698675 0.709666 4 6 0 0.000106 -0.698675 -0.709666 5 6 0 0.000174 -1.903548 -1.408968 6 6 0 0.000301 -3.112329 -0.697838 7 1 0 0.000519 -4.055805 1.242556 8 1 0 0.000223 -1.909037 2.497370 9 1 0 0.000223 -1.909037 -2.497370 10 1 0 0.000519 -4.055805 -1.242556 11 6 0 0.000106 0.647569 -1.349487 12 6 0 0.000106 0.647569 1.349487 13 1 0 -0.874907 0.781067 -2.019158 14 1 0 0.875506 0.781344 -2.018637 15 1 0 -0.874907 0.781067 2.019158 16 1 0 0.875506 0.781344 2.018637 17 16 0 -0.000281 1.807525 0.000000 18 8 0 -1.245898 2.542779 0.000000 19 8 0 1.245094 2.543255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274882 0.6758353 0.5999900 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9536306239 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\chelotropic_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645160816 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.40D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.58D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 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 -- -1.17793 -1.11934 -1.04471 -1.03175 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89282 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54857 -0.53901 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13358 0.13874 0.14556 Alpha virt. eigenvalues -- 0.15939 0.16284 0.16478 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137212 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169686 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137212 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797126 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797126 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772879 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772865 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772879 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555564 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924154 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924221 Mulliken charges: 1 1 C -0.137212 2 C -0.169686 3 C 0.043064 4 C 0.043064 5 C -0.169686 6 C -0.137212 7 H 0.151146 8 H 0.157526 9 H 0.157526 10 H 0.151146 11 C -0.797126 12 C -0.797126 13 H 0.227121 14 H 0.227135 15 H 0.227121 16 H 0.227135 17 S 2.444436 18 O -0.924154 19 O -0.924221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013935 2 C -0.012159 3 C 0.043064 4 C 0.043064 5 C -0.012159 6 C 0.013935 11 C -0.342869 12 C -0.342869 17 S 2.444436 18 O -0.924154 19 O -0.924221 APT charges: 1 1 C -0.187209 2 C -0.190065 3 C 0.143858 4 C 0.143858 5 C -0.190065 6 C -0.187209 7 H 0.190202 8 H 0.187676 9 H 0.187676 10 H 0.190202 11 C -1.157998 12 C -1.157998 13 H 0.270500 14 H 0.270498 15 H 0.270500 16 H 0.270498 17 S 3.458407 18 O -1.256614 19 O -1.256629 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002993 2 C -0.002389 3 C 0.143858 4 C 0.143858 5 C -0.002389 6 C 0.002993 11 C -0.617000 12 C -0.617000 17 S 3.458407 18 O -1.256614 19 O -1.256629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -5.0172 Z= 0.0000 Tot= 5.0172 N-N= 3.409536306239D+02 E-N=-6.097493344353D+02 KE=-3.445631591032D+01 Symmetry A' KE=-2.210926297261D+01 Symmetry A" KE=-1.234705293771D+01 Exact polarizability: 44.203 -0.005 112.245 0.000 0.000 85.574 Approx polarizability: 34.357 -0.003 83.320 0.000 0.000 76.625 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2048 -0.8554 -0.2132 -0.0094 0.5438 0.7902 Low frequencies --- 51.5826 127.7874 230.4675 Diagonal vibrational polarizability: 100.3558901 45.6525769 41.5385291 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 -- 51.5825 127.7874 230.4675 Red. masses -- 5.0459 3.8447 3.5019 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9444 0.0000 11.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 2 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 3 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 4 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 5 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 6 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 7 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 8 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 9 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 10 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 11 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 12 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 13 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 14 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 15 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 16 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 19 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 4 5 6 A" A' A" Frequencies -- 263.4111 298.7283 299.2884 Red. masses -- 3.2584 10.8268 5.8767 Frc consts -- 0.1332 0.5692 0.3101 IR Inten -- 0.0000 13.8235 19.6867 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 2 6 0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 3 6 -0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 4 6 0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 5 6 -0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 6 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 7 1 0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 8 1 0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 9 1 -0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 10 1 -0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 11 6 0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 12 6 -0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 13 1 0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 14 1 0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 15 1 -0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 16 1 -0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 17 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 19 8 0.00 0.00 -0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 7 8 9 A' A' A" Frequencies -- 324.9306 403.9054 450.0200 Red. masses -- 2.6822 2.5576 6.7353 Frc consts -- 0.1668 0.2458 0.8037 IR Inten -- 7.3897 14.1335 154.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 -0.05 2 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 0.08 3 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 0.18 4 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 0.18 5 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 0.08 6 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 -0.05 7 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 -0.15 8 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 0.08 9 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 0.08 10 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 -0.15 11 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.13 12 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.13 13 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 -0.30 -0.17 14 1 0.36 0.01 0.30 -0.12 0.13 -0.12 0.00 -0.30 -0.17 15 1 0.36 -0.01 0.30 -0.12 -0.13 -0.12 0.00 0.30 -0.17 16 1 0.36 0.01 -0.30 -0.12 0.13 0.12 0.00 0.30 -0.17 17 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.27 18 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 0.23 19 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 0.23 10 11 12 A" A' A" Frequencies -- 454.9945 495.8654 535.1823 Red. masses -- 2.3523 12.6017 6.0896 Frc consts -- 0.2869 1.8256 1.0276 IR Inten -- 0.0000 138.0325 1.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 2 6 -0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 3 6 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 4 6 0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 5 6 0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 6 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 7 1 0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 8 1 -0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 9 1 0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 10 1 -0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 11 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 12 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 13 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 14 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 15 1 0.13 0.10 0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 16 1 0.13 -0.10 -0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 17 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 19 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 13 14 15 A' A" A' Frequencies -- 586.9374 637.9550 796.5570 Red. masses -- 6.5185 2.5558 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 18.4549 0.0000 43.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.02 0.08 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.31 -0.10 0.00 0.00 0.05 0.00 0.00 3 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.00 -0.31 0.10 0.00 0.00 0.05 0.00 0.00 6 6 0.00 0.20 -0.02 -0.08 0.00 0.00 0.06 0.00 0.00 7 1 0.00 0.08 -0.17 0.23 0.00 0.00 -0.56 0.00 0.00 8 1 0.00 0.01 0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 9 1 0.00 0.01 -0.29 0.41 0.00 0.00 -0.39 0.00 0.00 10 1 0.00 0.08 0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 11 6 0.00 -0.11 0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 12 6 0.00 -0.11 -0.20 0.06 0.00 0.00 -0.04 0.00 0.00 13 1 -0.02 -0.16 0.21 0.15 0.18 -0.22 0.06 0.06 -0.09 14 1 0.02 -0.16 0.21 0.15 -0.18 0.22 0.06 -0.06 0.10 15 1 -0.02 -0.16 -0.21 -0.15 -0.18 -0.22 0.06 0.06 0.09 16 1 0.02 -0.16 -0.21 -0.15 0.18 0.22 0.06 -0.06 -0.10 17 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 19 8 0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 16 17 18 A' A" A" Frequencies -- 797.9306 824.5868 850.0874 Red. masses -- 4.5348 5.8585 6.3753 Frc consts -- 1.7011 2.3470 2.7144 IR Inten -- 40.0714 15.4955 198.9680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 2 6 0.00 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 3 6 0.00 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 4 6 0.00 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 5 6 0.00 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 6 6 0.00 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 7 1 0.01 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 8 1 0.00 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 9 1 0.00 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 10 1 0.01 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 11 6 0.00 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 12 6 0.00 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 13 1 -0.02 0.26 0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 14 1 0.02 0.26 0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 15 1 -0.02 0.26 -0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 16 1 0.02 0.26 -0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 17 16 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 18 8 0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 8 -0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 20 21 A" A' A' Frequencies -- 874.6259 884.9916 900.1979 Red. masses -- 1.4866 2.9399 1.8409 Frc consts -- 0.6700 1.3566 0.8789 IR Inten -- 0.0001 9.9090 60.1361 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 2 6 0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 3 6 0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 4 6 -0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 5 6 -0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 6 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 7 1 -0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 8 1 -0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 9 1 0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 10 1 0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 11 6 0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 12 6 -0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 13 1 -0.16 0.07 0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 14 1 -0.16 -0.06 -0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 15 1 0.16 -0.07 0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 16 1 0.16 0.06 -0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 17 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.06 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 22 23 24 A" A' A" Frequencies -- 913.2280 956.4684 983.6387 Red. masses -- 1.4438 1.4841 1.6450 Frc consts -- 0.7095 0.7999 0.9377 IR Inten -- 0.0000 1.8456 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 2 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 3 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 4 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 6 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 7 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 8 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 9 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 10 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 11 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 14 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 15 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 16 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1028.4217 1036.0871 1052.4305 Red. masses -- 15.6182 1.2136 1.1907 Frc consts -- 9.7325 0.7676 0.7770 IR Inten -- 428.8042 94.2195 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.08 0.04 -0.03 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.03 -0.05 0.06 0.00 0.00 0.08 0.00 0.00 4 6 0.00 0.03 0.05 0.06 0.00 0.00 -0.08 0.00 0.00 5 6 0.00 -0.08 -0.04 -0.03 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.10 -0.14 -0.02 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.04 0.16 0.00 0.00 0.08 0.00 0.00 9 1 0.00 0.03 -0.04 0.16 0.00 0.00 -0.08 0.00 0.00 10 1 0.00 -0.10 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.04 0.00 0.00 0.04 0.00 0.00 12 6 0.00 0.03 0.03 -0.04 0.00 0.00 -0.04 0.00 0.00 13 1 -0.05 -0.11 0.07 0.05 0.48 0.00 -0.04 -0.49 -0.02 14 1 0.05 -0.12 0.07 0.05 -0.48 0.00 -0.04 0.49 0.02 15 1 -0.05 -0.11 -0.07 0.05 0.48 0.00 0.04 0.49 -0.02 16 1 0.05 -0.12 -0.07 0.05 -0.48 0.00 0.04 -0.49 0.02 17 16 0.00 0.35 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.50 -0.32 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 19 8 -0.50 -0.32 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1076.4150 1136.8679 1146.4381 Red. masses -- 3.4478 1.4857 1.5243 Frc consts -- 2.3537 1.1313 1.1804 IR Inten -- 73.0820 16.3169 9.9434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.17 0.00 -0.10 0.05 0.00 0.01 0.03 2 6 0.00 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 3 6 0.00 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 4 6 0.00 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 5 6 0.00 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 6 6 0.00 -0.06 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 7 1 0.00 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 8 1 0.00 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 9 1 0.00 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 10 1 0.00 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 11 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 12 6 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 13 1 -0.01 0.00 0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 14 1 0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 15 1 -0.01 0.00 -0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 16 1 0.01 0.00 -0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 17 16 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1185.7255 1204.2389 1209.1280 Red. masses -- 6.3944 1.1304 1.1624 Frc consts -- 5.2968 0.9659 1.0013 IR Inten -- 648.3965 128.8816 29.7292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 7 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 8 1 0.01 0.00 0.00 0.00 -0.24 0.01 0.00 0.11 -0.01 9 1 0.01 0.00 0.00 0.00 0.24 0.01 0.00 0.11 0.01 10 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 11 6 -0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.05 -0.06 12 6 -0.07 0.00 0.00 0.00 0.04 -0.06 0.00 -0.05 0.06 13 1 0.09 -0.33 -0.26 -0.26 0.18 0.34 -0.27 0.19 0.35 14 1 0.09 0.33 0.26 0.26 0.18 0.34 0.27 0.19 0.35 15 1 0.09 -0.33 0.26 0.26 -0.18 0.34 -0.27 0.19 -0.35 16 1 0.09 0.33 -0.26 -0.26 -0.18 0.34 0.27 0.19 -0.35 17 16 0.30 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1219.2488 1232.4909 1246.4038 Red. masses -- 1.1973 1.2296 1.3695 Frc consts -- 1.0487 1.1004 1.2535 IR Inten -- 60.0794 115.6569 287.3623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 2 6 0.00 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 3 6 0.00 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 4 6 0.00 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 5 6 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 6 6 0.00 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 7 1 0.00 -0.15 -0.22 0.00 0.25 0.44 0.00 0.20 0.26 8 1 0.00 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 9 1 0.00 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 10 1 0.00 0.15 -0.22 0.00 0.25 -0.44 0.00 0.20 -0.26 11 6 0.00 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 12 6 0.00 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 13 1 0.18 0.40 -0.14 -0.16 -0.14 0.16 0.15 0.39 -0.09 14 1 -0.18 0.40 -0.14 0.16 -0.14 0.16 -0.15 0.39 -0.09 15 1 -0.18 -0.40 -0.14 -0.16 -0.14 -0.16 0.15 0.39 0.09 16 1 0.18 -0.40 -0.14 0.16 -0.14 -0.16 -0.15 0.39 0.09 17 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A" A" A' Frequencies -- 1256.0931 1288.6250 1374.4475 Red. masses -- 1.9388 1.5778 3.9680 Frc consts -- 1.8023 1.5437 4.4165 IR Inten -- 61.8458 0.9976 55.9895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 2 6 0.00 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 3 6 0.00 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 4 6 0.00 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 5 6 0.00 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 6 6 0.00 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 7 1 0.00 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 8 1 0.00 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 9 1 0.00 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 10 1 0.00 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 11 6 0.00 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 12 6 0.00 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 13 1 0.13 -0.03 -0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 14 1 -0.13 -0.03 -0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 15 1 -0.13 0.03 -0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 16 1 0.13 0.03 -0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 17 16 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 40 41 42 A" A' A' Frequencies -- 1498.2523 1519.0543 1642.1794 Red. masses -- 5.1492 5.5969 10.3420 Frc consts -- 6.8102 7.6094 16.4323 IR Inten -- 6.8696 75.8803 0.8961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 2 6 0.00 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.08 -0.21 3 6 0.00 -0.21 0.07 0.00 0.22 0.30 0.00 -0.21 0.34 4 6 0.00 0.21 0.07 0.00 0.22 -0.30 0.00 -0.21 -0.34 5 6 0.00 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.08 0.21 6 6 0.00 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 7 1 0.00 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 8 1 0.00 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 9 1 0.00 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 10 1 0.00 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 11 6 0.00 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 12 6 0.00 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 13 1 -0.01 0.05 0.03 -0.02 -0.13 0.02 -0.02 -0.09 -0.02 14 1 0.01 0.05 0.03 0.02 -0.13 0.02 0.02 -0.09 -0.02 15 1 0.01 -0.05 0.03 -0.02 -0.13 -0.02 -0.02 -0.09 0.02 16 1 -0.01 -0.05 0.03 0.02 -0.13 -0.02 0.02 -0.09 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1660.1632 2657.8764 2659.1803 Red. masses -- 11.3499 1.0841 1.0854 Frc consts -- 18.4307 4.5121 4.5219 IR Inten -- 2.9156 0.0000 325.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.05 -0.01 -0.06 0.00 0.00 -0.06 0.00 0.00 12 6 0.00 -0.05 -0.01 0.06 0.00 0.00 -0.06 0.00 0.00 13 1 0.03 -0.03 -0.02 0.38 -0.07 0.32 0.38 -0.07 0.32 14 1 -0.03 -0.03 -0.02 0.38 0.07 -0.32 0.38 0.07 -0.32 15 1 -0.03 0.03 -0.02 -0.38 0.07 0.32 0.38 -0.07 -0.32 16 1 0.03 0.03 -0.02 -0.38 -0.07 -0.32 0.38 0.07 0.32 17 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A" A' A" Frequencies -- 2740.0629 2745.4227 2747.1731 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7537 IR Inten -- 257.6988 24.7301 3.8619 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 0.04 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 7 1 0.00 0.06 -0.03 0.00 -0.02 0.01 0.00 -0.55 0.32 8 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 9 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 10 1 0.00 -0.06 -0.03 0.00 -0.02 -0.01 0.00 0.55 0.32 11 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 12 6 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 13 1 -0.39 0.06 -0.29 0.38 -0.06 0.29 -0.06 0.01 -0.05 14 1 0.39 0.06 -0.29 -0.38 -0.06 0.29 0.06 0.01 -0.05 15 1 0.39 -0.06 -0.29 0.38 -0.06 -0.29 0.06 -0.01 -0.05 16 1 -0.39 -0.06 -0.29 -0.38 -0.06 -0.29 -0.06 -0.01 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A" A' Frequencies -- 2753.8277 2758.3269 2767.5558 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8661 IR Inten -- 89.1794 329.4436 80.4437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 6 6 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 0.00 -0.45 0.26 0.00 -0.25 0.14 0.00 -0.41 0.24 8 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 10 1 0.00 -0.45 -0.26 0.00 0.25 0.14 0.00 -0.41 -0.24 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.06 -0.01 0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 14 1 -0.06 -0.01 0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 15 1 0.06 -0.01 -0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 16 1 -0.06 -0.01 -0.05 0.05 0.01 0.04 0.08 0.01 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.045362670.386273007.95237 X -0.00011 0.00000 1.00000 Y 1.00000 0.00000 0.00011 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52749 0.67584 0.59999 Zero-point vibrational energy 357596.7 (Joules/Mol) 85.46767 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.86 331.59 378.99 429.80 (Kelvin) 430.61 467.50 581.13 647.48 654.63 713.44 770.01 844.47 917.87 1146.07 1148.04 1186.39 1223.08 1258.39 1273.30 1295.18 1313.93 1376.14 1415.23 1479.67 1490.70 1514.21 1548.72 1635.70 1649.47 1705.99 1732.63 1739.66 1754.22 1773.28 1793.29 1807.24 1854.04 1977.52 2155.65 2185.58 2362.73 2388.60 3824.09 3825.96 3942.33 3950.05 3952.56 3962.14 3968.61 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043589 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.996 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.337 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176773D-46 -46.752584 -107.651802 Total V=0 0.786282D+16 15.895578 36.600922 Vib (Bot) 0.240863D-60 -60.618230 -139.578632 Vib (Bot) 1 0.400700D+01 0.602819 1.388042 Vib (Bot) 2 0.159623D+01 0.203094 0.467642 Vib (Bot) 3 0.854429D+00 -0.068324 -0.157322 Vib (Bot) 4 0.736128D+00 -0.133047 -0.306352 Vib (Bot) 5 0.637076D+00 -0.195809 -0.450866 Vib (Bot) 6 0.635684D+00 -0.196759 -0.453054 Vib (Bot) 7 0.576817D+00 -0.238962 -0.550230 Vib (Bot) 8 0.440017D+00 -0.356530 -0.820941 Vib (Bot) 9 0.381060D+00 -0.419007 -0.964799 Vib (Bot) 10 0.375368D+00 -0.425543 -0.979848 Vib (Bot) 11 0.332661D+00 -0.477998 -1.100630 Vib (Bot) 12 0.297386D+00 -0.526679 -1.212724 Vib (Bot) 13 0.257816D+00 -0.588689 -1.355507 Vib (V=0) 0.107135D+03 2.029932 4.674092 Vib (V=0) 1 0.453807D+01 0.656871 1.512502 Vib (V=0) 2 0.217270D+01 0.337000 0.775972 Vib (V=0) 3 0.148997D+01 0.173179 0.398759 Vib (V=0) 4 0.138988D+01 0.142977 0.329216 Vib (V=0) 5 0.130986D+01 0.117223 0.269917 Vib (V=0) 6 0.130876D+01 0.116860 0.269081 Vib (V=0) 7 0.126336D+01 0.101527 0.233775 Vib (V=0) 8 0.116604D+01 0.066715 0.153617 Vib (V=0) 9 0.112865D+01 0.052561 0.121026 Vib (V=0) 10 0.112522D+01 0.051238 0.117979 Vib (V=0) 11 0.110055D+01 0.041611 0.095813 Vib (V=0) 12 0.108175D+01 0.034129 0.078584 Vib (V=0) 13 0.106256D+01 0.026352 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857298D+06 5.933132 13.661541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005511 -0.000018975 -0.000057954 2 6 0.000003176 0.000061433 -0.000000248 3 6 0.000002836 -0.000034958 0.000083183 4 6 0.000002836 -0.000034958 -0.000083183 5 6 0.000003176 0.000061433 0.000000248 6 6 0.000005511 -0.000018975 0.000057954 7 1 -0.000005059 -0.000004361 0.000006893 8 1 -0.000002243 -0.000006234 -0.000006348 9 1 -0.000002243 -0.000006234 0.000006348 10 1 -0.000005059 -0.000004361 -0.000006893 11 6 -0.000002014 0.000008401 0.000006279 12 6 -0.000002014 0.000008401 -0.000006279 13 1 -0.000001026 -0.000008037 0.000002437 14 1 -0.000005214 0.000000386 0.000003357 15 1 -0.000001026 -0.000008037 -0.000002437 16 1 -0.000005214 0.000000386 -0.000003357 17 16 0.000026924 0.000019580 0.000000000 18 8 0.000003840 -0.000006309 0.000000000 19 8 -0.000022700 -0.000008584 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083183 RMS 0.000024394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050908 RMS 0.000009755 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06201 0.06599 0.07697 0.07739 Eigenvalues --- 0.08943 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15466 0.16230 Eigenvalues --- 0.16735 0.21593 0.22425 0.24285 0.25033 Eigenvalues --- 0.25134 0.26294 0.26404 0.27467 0.28071 Eigenvalues --- 0.28309 0.28532 0.36962 0.39092 0.46345 Eigenvalues --- 0.46721 0.51612 0.52341 0.53772 0.54492 Eigenvalues --- 0.68762 Angle between quadratic step and forces= 62.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017406 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00003 0.00000 -0.00020 -0.00020 2.65004 R2 2.63744 0.00004 0.00000 0.00022 0.00022 2.63767 R3 2.05873 -0.00001 0.00000 -0.00003 -0.00003 2.05870 R4 2.63259 0.00004 0.00000 0.00021 0.00021 2.63280 R5 2.05681 0.00001 0.00000 0.00002 0.00002 2.05683 R6 2.68215 -0.00005 0.00000 -0.00028 -0.00028 2.68187 R7 2.81673 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63259 0.00004 0.00000 0.00021 0.00021 2.63280 R9 2.81673 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65024 -0.00003 0.00000 -0.00020 -0.00020 2.65004 R11 2.05681 0.00001 0.00000 0.00002 0.00002 2.05683 R12 2.05873 -0.00001 0.00000 -0.00003 -0.00003 2.05870 R13 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 R14 2.09750 0.00000 0.00000 -0.00003 -0.00003 2.09747 R15 3.36276 0.00000 0.00000 0.00002 0.00002 3.36278 R16 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 R17 2.09750 0.00000 0.00000 -0.00003 -0.00003 2.09747 R18 3.36276 0.00000 0.00000 0.00002 0.00002 3.36278 R19 2.73336 0.00000 0.00000 0.00002 0.00002 2.73338 R20 2.73342 -0.00002 0.00000 -0.00004 -0.00004 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08622 0.00001 0.00000 0.00012 0.00012 2.08634 A3 2.09440 0.00000 0.00000 -0.00012 -0.00012 2.09428 A4 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A5 2.09753 0.00001 0.00000 0.00015 0.00015 2.09768 A6 2.10172 -0.00001 0.00000 -0.00013 -0.00013 2.10158 A7 2.09668 0.00000 0.00000 0.00002 0.00002 2.09669 A8 2.17205 -0.00001 0.00000 -0.00008 -0.00008 2.17197 A9 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A10 2.09668 0.00000 0.00000 0.00002 0.00002 2.09669 A11 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A12 2.17205 -0.00001 0.00000 -0.00008 -0.00008 2.17197 A13 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10172 -0.00001 0.00000 -0.00013 -0.00013 2.10158 A15 2.09753 0.00001 0.00000 0.00015 0.00015 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09440 0.00000 0.00000 -0.00012 -0.00012 2.09428 A18 2.08622 0.00001 0.00000 0.00012 0.00012 2.08634 A19 1.94725 0.00001 0.00000 0.00007 0.00007 1.94732 A20 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A21 1.83715 -0.00001 0.00000 -0.00007 -0.00007 1.83707 A22 1.81680 0.00000 0.00000 -0.00006 -0.00006 1.81673 A23 1.95949 0.00000 0.00000 -0.00009 -0.00009 1.95940 A24 1.95929 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94725 0.00001 0.00000 0.00007 0.00007 1.94732 A26 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A27 1.83715 -0.00001 0.00000 -0.00007 -0.00007 1.83707 A28 1.81680 0.00000 0.00000 -0.00006 -0.00006 1.81673 A29 1.95949 0.00000 0.00000 -0.00009 -0.00009 1.95940 A30 1.95929 0.00000 0.00000 0.00011 0.00011 1.95940 A31 1.72157 0.00000 0.00000 0.00001 0.00001 1.72158 A32 1.90873 0.00000 0.00000 -0.00005 -0.00005 1.90867 A33 1.90855 0.00001 0.00000 0.00012 0.00012 1.90867 A34 1.90873 0.00000 0.00000 -0.00005 -0.00005 1.90867 A35 1.90855 0.00001 0.00000 0.00012 0.00012 1.90867 A36 2.07475 -0.00001 0.00000 -0.00012 -0.00012 2.07463 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D3 3.14142 0.00000 0.00000 0.00017 0.00017 -3.14159 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14147 0.00000 0.00000 0.00013 0.00013 3.14159 D7 -3.14147 0.00000 0.00000 -0.00013 -0.00013 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D10 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D11 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D15 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01172 0.00000 0.00000 -0.00028 -0.00028 -1.01201 D18 1.01229 0.00000 0.00000 -0.00028 -0.00028 1.01201 D19 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14159 D20 2.12993 -0.00001 0.00000 -0.00034 -0.00034 2.12959 D21 -2.12925 0.00000 0.00000 -0.00034 -0.00034 -2.12959 D22 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D23 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D24 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D25 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -2.12993 0.00001 0.00000 0.00034 0.00034 -2.12959 D28 2.12925 0.00000 0.00000 0.00034 0.00034 2.12959 D29 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D30 1.01172 0.00000 0.00000 0.00028 0.00028 1.01201 D31 -1.01229 0.00000 0.00000 0.00028 0.00028 -1.01201 D32 3.14143 0.00000 0.00000 0.00017 0.00017 -3.14159 D33 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D34 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D35 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D36 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D37 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D38 -1.99165 0.00000 0.00000 -0.00024 -0.00024 -1.99189 D39 1.99202 0.00001 0.00000 -0.00013 -0.00013 1.99189 D40 2.12207 0.00000 0.00000 -0.00032 -0.00032 2.12175 D41 0.13010 0.00000 0.00000 -0.00025 -0.00025 0.12985 D42 -2.16940 0.00001 0.00000 -0.00014 -0.00014 -2.16954 D43 -2.12135 0.00000 0.00000 -0.00040 -0.00040 -2.12175 D44 2.16987 0.00000 0.00000 -0.00032 -0.00032 2.16954 D45 -0.12964 0.00001 0.00000 -0.00021 -0.00021 -0.12985 D46 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D47 1.99165 0.00000 0.00000 0.00024 0.00024 1.99189 D48 -1.99202 -0.00001 0.00000 0.00013 0.00013 -1.99189 D49 -2.12207 0.00000 0.00000 0.00032 0.00032 -2.12175 D50 -0.13010 0.00000 0.00000 0.00025 0.00025 -0.12985 D51 2.16940 -0.00001 0.00000 0.00014 0.00014 2.16954 D52 2.12135 0.00000 0.00000 0.00040 0.00040 2.12175 D53 -2.16987 0.00000 0.00000 0.00032 0.00032 -2.16954 D54 0.12964 -0.00001 0.00000 0.00021 0.00021 0.12985 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.077582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(12,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(12,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(12,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4685 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5314 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4009 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1795 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1307 -DE/DX = 0.0 ! ! A8 A(2,3,12) 124.4493 -DE/DX = 0.0 ! ! A9 A(4,3,12) 115.42 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.42 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4493 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4009 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4196 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1795 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4685 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0001 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5314 -DE/DX = 0.0 ! ! A19 A(4,11,13) 111.5689 -DE/DX = 0.0 ! ! A20 A(4,11,14) 111.5699 -DE/DX = 0.0 ! ! A21 A(4,11,17) 105.2608 -DE/DX = 0.0 ! ! A22 A(13,11,14) 104.0949 -DE/DX = 0.0 ! ! A23 A(13,11,17) 112.2704 -DE/DX = 0.0 ! ! A24 A(14,11,17) 112.259 -DE/DX = 0.0 ! ! A25 A(3,12,15) 111.5689 -DE/DX = 0.0 ! ! A26 A(3,12,16) 111.5699 -DE/DX = 0.0 ! ! A27 A(3,12,17) 105.2608 -DE/DX = 0.0 ! ! A28 A(15,12,16) 104.0949 -DE/DX = 0.0 ! ! A29 A(15,12,17) 112.2704 -DE/DX = 0.0 ! ! A30 A(16,12,17) 112.259 -DE/DX = 0.0 ! ! A31 A(11,17,12) 98.6384 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.362 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3518 -DE/DX = 0.0 ! ! A34 A(12,17,18) 109.362 -DE/DX = 0.0 ! ! A35 A(12,17,19) 109.3518 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0043 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9927 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0073 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.997 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9968 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9968 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -57.9674 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 57.9998 -DE/DX = 0.0 ! ! D19 D(2,3,12,17) 180.0095 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) 122.036 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) -121.9969 -DE/DX = 0.0 ! ! D22 D(4,3,12,17) 0.0129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.997 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0063 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0006 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -122.036 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 121.9969 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -0.0129 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 57.9674 -DE/DX = 0.0 ! ! D31 D(5,4,11,14) -57.9998 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -180.0095 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0027 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.01 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.997 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0043 -DE/DX = 0.0 ! ! D37 D(4,11,17,12) 0.0179 -DE/DX = 0.0 ! ! D38 D(4,11,17,18) -114.1134 -DE/DX = 0.0 ! ! D39 D(4,11,17,19) 114.1346 -DE/DX = 0.0 ! ! D40 D(13,11,17,12) 121.5856 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 7.4543 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -124.2977 -DE/DX = 0.0 ! ! D43 D(14,11,17,12) -121.5445 -DE/DX = 0.0 ! ! D44 D(14,11,17,18) 124.3242 -DE/DX = 0.0 ! ! D45 D(14,11,17,19) -7.4278 -DE/DX = 0.0 ! ! D46 D(3,12,17,11) -0.0179 -DE/DX = 0.0 ! ! D47 D(3,12,17,18) 114.1134 -DE/DX = 0.0 ! ! D48 D(3,12,17,19) -114.1346 -DE/DX = 0.0 ! ! D49 D(15,12,17,11) -121.5856 -DE/DX = 0.0 ! ! D50 D(15,12,17,18) -7.4543 -DE/DX = 0.0 ! ! D51 D(15,12,17,19) 124.2977 -DE/DX = 0.0 ! ! D52 D(16,12,17,11) 121.5445 -DE/DX = 0.0 ! ! D53 D(16,12,17,18) -124.3242 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 17:47:58 2017.