Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7236. 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 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.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 -0.07338 -1.79122 0.82006 C 0.24691 -1.28433 -0.57063 C 1.16329 -0.06908 -0.45108 C 0.63921 0.94195 0.50094 C -0.59345 0.51117 1.17913 C -0.56245 -0.86651 1.66176 H 2.64281 -0.72 -1.83941 H 0.07961 -2.83586 1.04489 H 0.6074 -2.06032 -1.27517 C 2.29683 0.03341 -1.14562 C 1.22929 2.10551 0.78553 H -0.98259 1.24622 1.90582 H -0.87057 -1.05238 2.68331 H 0.82239 2.82882 1.4765 S -1.29769 -0.41268 -0.87794 O -1.71604 0.65439 0.35495 O -0.40362 0.20573 -1.84638 H 2.95954 0.88633 -1.08133 H 2.15662 2.42864 0.33442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.3427 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5267 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,15) 1.8 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3333 estimate D2E/DX2 ! ! R9 R(4,5) 1.4714 estimate D2E/DX2 ! ! R10 R(4,11) 1.3353 estimate D2E/DX2 ! ! R11 R(5,6) 1.4601 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,16) 1.4 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.0811 estimate D2E/DX2 ! ! R16 R(10,18) 1.082 estimate D2E/DX2 ! ! R17 R(11,14) 1.0799 estimate D2E/DX2 ! ! R18 R(11,19) 1.0807 estimate D2E/DX2 ! ! R19 R(15,16) 1.6834 estimate D2E/DX2 ! ! R20 R(15,17) 1.4559 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9723 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0253 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.984 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7512 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7185 estimate D2E/DX2 ! ! A6 A(1,2,15) 97.8959 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3203 estimate D2E/DX2 ! ! A8 A(3,2,15) 98.2202 estimate D2E/DX2 ! ! A9 A(9,2,15) 120.6373 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3632 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0517 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.5849 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.079 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.044 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.809 estimate D2E/DX2 ! ! A16 A(4,5,6) 114.2562 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.8032 estimate D2E/DX2 ! ! A18 A(4,5,16) 111.744 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.7057 estimate D2E/DX2 ! ! A20 A(6,5,16) 107.9474 estimate D2E/DX2 ! ! A21 A(12,5,16) 92.105 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.7666 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2196 estimate D2E/DX2 ! ! A24 A(5,6,13) 117.8821 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5601 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.3901 estimate D2E/DX2 ! ! A27 A(7,10,18) 113.0459 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.608 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.4205 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.9637 estimate D2E/DX2 ! ! A31 A(2,15,16) 113.2774 estimate D2E/DX2 ! ! A32 A(2,15,17) 78.0117 estimate D2E/DX2 ! ! A33 A(16,15,17) 111.7491 estimate D2E/DX2 ! ! A34 A(5,16,15) 99.6155 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.1856 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -177.3895 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -48.3232 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -128.2811 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.1437 estimate D2E/DX2 ! ! D6 D(8,1,2,15) 130.21 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -5.9702 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.3065 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 175.6149 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1085 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -50.419 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 129.7559 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 179.936 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 0.1109 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 50.8621 estimate D2E/DX2 ! ! D16 D(15,2,3,10) -128.963 estimate D2E/DX2 ! ! D17 D(1,2,15,16) 51.4351 estimate D2E/DX2 ! ! D18 D(1,2,15,17) 160.1597 estimate D2E/DX2 ! ! D19 D(3,2,15,16) -58.9263 estimate D2E/DX2 ! ! D20 D(3,2,15,17) 49.7983 estimate D2E/DX2 ! ! D21 D(9,2,15,16) 176.3805 estimate D2E/DX2 ! ! D22 D(9,2,15,17) -74.8949 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 3.7584 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -179.2066 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -176.4239 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 0.6111 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 0.4674 estimate D2E/DX2 ! ! D28 D(2,3,10,18) 179.6896 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -179.3337 estimate D2E/DX2 ! ! D30 D(4,3,10,18) -0.1115 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 44.4039 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 178.8161 estimate D2E/DX2 ! ! D33 D(3,4,5,16) -78.5244 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -132.7397 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 1.6725 estimate D2E/DX2 ! ! D36 D(11,4,5,16) 104.3321 estimate D2E/DX2 ! ! D37 D(3,4,11,14) 179.4392 estimate D2E/DX2 ! ! D38 D(3,4,11,19) 0.5288 estimate D2E/DX2 ! ! D39 D(5,4,11,14) -3.7709 estimate D2E/DX2 ! ! D40 D(5,4,11,19) 177.3188 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -44.8131 estimate D2E/DX2 ! ! D42 D(4,5,6,13) 131.2348 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -178.8073 estimate D2E/DX2 ! ! D44 D(12,5,6,13) -2.7594 estimate D2E/DX2 ! ! D45 D(16,5,6,1) 80.1513 estimate D2E/DX2 ! ! D46 D(16,5,6,13) -103.8008 estimate D2E/DX2 ! ! D47 D(4,5,16,15) 62.5564 estimate D2E/DX2 ! ! D48 D(6,5,16,15) -63.8918 estimate D2E/DX2 ! ! D49 D(12,5,16,15) 179.2658 estimate D2E/DX2 ! ! D50 D(2,15,16,5) 3.3643 estimate D2E/DX2 ! ! D51 D(17,15,16,5) -82.5169 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 -0.073380 -1.791224 0.820060 2 6 0 0.246912 -1.284327 -0.570632 3 6 0 1.163292 -0.069084 -0.451083 4 6 0 0.639211 0.941950 0.500941 5 6 0 -0.593446 0.511168 1.179128 6 6 0 -0.562449 -0.866515 1.661757 7 1 0 2.642815 -0.720003 -1.839410 8 1 0 0.079612 -2.835859 1.044888 9 1 0 0.607402 -2.060317 -1.275173 10 6 0 2.296830 0.033410 -1.145618 11 6 0 1.229287 2.105511 0.785532 12 1 0 -0.982593 1.246218 1.905822 13 1 0 -0.870570 -1.052384 2.683307 14 1 0 0.822394 2.828817 1.476504 15 16 0 -1.297689 -0.412679 -0.877941 16 8 0 -1.716038 0.654395 0.354947 17 8 0 -0.403617 0.205729 -1.846384 18 1 0 2.959540 0.886330 -1.081332 19 1 0 2.156619 2.428639 0.334424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.472029 1.526715 0.000000 4 C 2.842510 2.501695 1.484318 0.000000 5 C 2.387552 2.644175 2.465848 1.471378 0.000000 6 C 1.342657 2.411056 2.842212 2.462118 1.460103 7 H 3.949432 2.769226 2.130759 3.500537 4.593554 8 H 1.079452 2.246140 3.326761 3.857573 3.416667 9 H 2.219432 1.108373 2.225567 3.488438 3.752087 10 C 3.579256 2.503838 1.333339 2.506851 3.739838 11 C 4.108854 3.780905 2.502486 1.335311 2.453407 12 H 3.351358 3.748088 3.448165 2.167145 1.104454 13 H 2.157101 3.448287 3.863661 3.319567 2.187246 14 H 4.751643 4.630324 3.497089 2.132029 2.732130 15 S 2.506496 1.800000 2.521248 2.736406 2.362410 16 O 2.982567 2.910071 3.076304 2.377225 1.400000 17 O 3.347655 2.066639 2.116032 2.671974 3.046809 18 H 4.470256 3.511541 2.129915 2.809023 4.227781 19 H 4.797497 4.272262 2.800418 2.130845 3.457322 6 7 8 9 10 6 C 0.000000 7 H 4.749037 0.000000 8 H 2.161269 4.400685 0.000000 9 H 3.379241 2.501542 2.502541 0.000000 10 C 4.106908 1.081057 4.236399 2.693445 0.000000 11 C 3.579249 4.107543 5.079976 4.689069 3.026977 12 H 2.167886 5.571029 4.304978 4.855922 4.640776 13 H 1.083074 5.736665 2.601547 4.343949 5.086456 14 H 3.950644 5.186843 5.729448 5.614408 4.106554 15 S 2.682650 4.067732 3.386152 2.549877 3.631971 16 O 2.313371 5.069889 3.985253 3.927509 4.329022 17 O 3.671782 3.183987 4.224241 2.546253 2.795207 18 H 4.795978 1.804246 5.164251 3.775295 1.082030 19 H 4.473610 3.856927 5.703828 5.014140 2.819097 11 12 13 14 15 11 C 0.000000 12 H 2.624090 0.000000 13 H 4.240666 2.429115 0.000000 14 H 1.079896 2.438629 4.402979 0.000000 15 S 3.936246 3.255850 3.643369 4.532710 0.000000 16 O 3.311508 1.814775 3.008183 3.525570 1.683353 17 O 3.633529 3.936607 4.724298 4.407412 1.455910 18 H 2.822297 4.959135 5.709716 3.857872 4.455647 19 H 1.080673 3.704330 5.176741 1.801290 4.634130 16 17 18 19 16 O 0.000000 17 O 2.601847 0.000000 18 H 4.896705 3.515587 0.000000 19 H 4.259793 4.031385 2.242268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982287 -0.248246 1.706221 2 6 0 -0.236222 -1.152968 0.747879 3 6 0 1.098955 -0.501276 0.396513 4 6 0 0.942096 0.909952 -0.035959 5 6 0 -0.445836 1.390003 0.054323 6 6 0 -1.129354 1.019877 1.290329 7 1 0 2.328490 -2.196589 0.789313 8 1 0 -1.363632 -0.661856 2.627481 9 1 0 -0.156717 -2.209154 1.074440 10 6 0 2.253161 -1.163639 0.479435 11 6 0 1.940784 1.711342 -0.414710 12 1 0 -0.572807 2.445474 -0.245136 13 1 0 -1.655863 1.797235 1.830286 14 1 0 1.798980 2.733250 -0.733726 15 16 0 -1.135489 -0.721322 -0.750454 16 8 0 -1.221829 0.938106 -1.019745 17 8 0 0.091383 -1.291957 -1.287889 18 1 0 3.210644 -0.724934 0.231336 19 1 0 2.974517 1.398267 -0.449858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4623573 1.2599135 1.0898738 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 362.2013993062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.594461260643E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0017 ********************************************************************** 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 -- -1.24008 -1.12017 -1.06223 -1.01935 -0.97351 Alpha occ. eigenvalues -- -0.89639 -0.86392 -0.80777 -0.77517 -0.71855 Alpha occ. eigenvalues -- -0.64591 -0.63752 -0.61219 -0.59931 -0.56842 Alpha occ. eigenvalues -- -0.55240 -0.52950 -0.51719 -0.50951 -0.49612 Alpha occ. eigenvalues -- -0.47313 -0.45741 -0.44960 -0.40869 -0.40303 Alpha occ. eigenvalues -- -0.39440 -0.37713 -0.34056 -0.31969 Alpha virt. eigenvalues -- -0.00881 0.00000 0.01786 0.02383 0.05455 Alpha virt. eigenvalues -- 0.07371 0.11108 0.11635 0.12987 0.13616 Alpha virt. eigenvalues -- 0.14089 0.15088 0.18026 0.18917 0.20226 Alpha virt. eigenvalues -- 0.20529 0.20695 0.20850 0.20970 0.21265 Alpha virt. eigenvalues -- 0.21702 0.22212 0.22641 0.22945 0.23640 Alpha virt. eigenvalues -- 0.24364 0.24871 0.26743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134376 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345709 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.841561 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.056547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.925766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269084 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838801 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846035 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807792 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.386251 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.293566 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833817 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.829555 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846865 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819177 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.512457 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.733381 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840365 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838895 Mulliken charges: 1 1 C -0.134376 2 C -0.345709 3 C 0.158439 4 C -0.056547 5 C 0.074234 6 C -0.269084 7 H 0.161199 8 H 0.153965 9 H 0.192208 10 C -0.386251 11 C -0.293566 12 H 0.166183 13 H 0.170445 14 H 0.153135 15 S 1.180823 16 O -0.512457 17 O -0.733381 18 H 0.159635 19 H 0.161105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019589 2 C -0.153501 3 C 0.158439 4 C -0.056547 5 C 0.240417 6 C -0.098639 10 C -0.065417 11 C 0.020674 15 S 1.180823 16 O -0.512457 17 O -0.733381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0238 Y= 1.4312 Z= 3.1960 Tot= 4.0446 N-N= 3.622013993062D+02 E-N=-6.519443412651D+02 KE=-3.480183438907D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010054174 -0.009606629 -0.000628299 2 6 0.029120926 -0.049517613 0.078508388 3 6 0.019548301 -0.007407217 0.003011175 4 6 0.038431743 0.008848710 -0.007182540 5 6 -0.017406125 0.048097164 0.056624559 6 6 0.015589405 -0.037515028 0.023677119 7 1 -0.000817136 0.001115796 0.000416774 8 1 -0.001591075 -0.001378712 0.000662475 9 1 -0.006962669 0.006316742 -0.000480520 10 6 0.008396733 -0.000466789 0.000912899 11 6 0.001075977 0.001312800 -0.001103166 12 1 0.011106052 0.009667664 0.026547282 13 1 -0.001316681 -0.002586306 0.000749924 14 1 -0.000060637 0.000220354 0.000694760 15 16 -0.053918788 -0.017898936 -0.066583816 16 8 -0.017644706 -0.014456168 -0.040819550 17 8 -0.032789252 0.065840753 -0.072967852 18 1 -0.001068120 -0.000892339 -0.000717417 19 1 0.000251876 0.000305753 -0.001322197 ------------------------------------------------------------------- Cartesian Forces: Max 0.078508388 RMS 0.026960874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131050735 RMS 0.025379304 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 --- 0.00942 0.01301 0.01384 0.01485 0.01942 Eigenvalues --- 0.01969 0.02154 0.02944 0.02945 0.02971 Eigenvalues --- 0.02971 0.04950 0.04964 0.05326 0.07128 Eigenvalues --- 0.07358 0.09172 0.10074 0.12025 0.13552 Eigenvalues --- 0.15540 0.15951 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18654 0.21079 0.24949 Eigenvalues --- 0.25000 0.25654 0.28284 0.28815 0.31077 Eigenvalues --- 0.32773 0.33194 0.33388 0.34445 0.35625 Eigenvalues --- 0.35750 0.35867 0.35913 0.36007 0.36061 Eigenvalues --- 0.36126 0.43266 0.51740 0.58269 0.58724 Eigenvalues --- 0.93348 RFO step: Lambda=-1.75733579D-01 EMin= 9.41597706D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.07306174 RMS(Int)= 0.00519567 Iteration 2 RMS(Cart)= 0.00552707 RMS(Int)= 0.00094919 Iteration 3 RMS(Cart)= 0.00005915 RMS(Int)= 0.00094846 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00094846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 0.00859 0.00000 0.00883 0.00844 2.87033 R2 2.53725 0.00036 0.00000 0.00109 0.00061 2.53786 R3 2.03987 0.00125 0.00000 0.00122 0.00122 2.04109 R4 2.88507 0.02168 0.00000 0.01885 0.01907 2.90415 R5 2.09452 -0.00638 0.00000 -0.00666 -0.00666 2.08786 R6 3.40151 0.11105 0.00000 0.12187 0.12226 3.52377 R7 2.80495 0.00922 0.00000 0.01045 0.00996 2.81492 R8 2.51965 0.00520 0.00000 0.00358 0.00358 2.52323 R9 2.78050 0.03613 0.00000 0.04104 0.04042 2.82092 R10 2.52337 0.00179 0.00000 0.00124 0.00124 2.52462 R11 2.75920 0.04168 0.00000 0.04103 0.04102 2.80022 R12 2.08712 0.01999 0.00000 0.02070 0.02070 2.10781 R13 2.64562 0.06502 0.00000 0.06268 0.06277 2.70839 R14 2.04671 0.00153 0.00000 0.00151 0.00151 2.04822 R15 2.04290 -0.00131 0.00000 -0.00129 -0.00129 2.04162 R16 2.04474 -0.00140 0.00000 -0.00138 -0.00138 2.04336 R17 2.04071 0.00061 0.00000 0.00060 0.00060 2.04131 R18 2.04218 0.00086 0.00000 0.00084 0.00084 2.04302 R19 3.18108 0.03012 0.00000 0.02775 0.02875 3.20983 R20 2.75127 0.05637 0.00000 0.02671 0.02671 2.77798 A1 2.00664 0.00649 0.00000 0.00689 0.00640 2.01304 A2 2.07738 -0.00248 0.00000 -0.00205 -0.00181 2.07558 A3 2.19884 -0.00401 0.00000 -0.00483 -0.00458 2.19425 A4 1.89807 -0.01062 0.00000 -0.01598 -0.01621 1.88186 A5 2.00222 -0.00402 0.00000 -0.00969 -0.00964 1.99257 A6 1.70861 0.02800 0.00000 0.04127 0.04084 1.74944 A7 1.99526 -0.00290 0.00000 -0.00412 -0.00452 1.99074 A8 1.71427 0.02330 0.00000 0.03652 0.03650 1.75077 A9 2.10552 -0.02787 0.00000 -0.03866 -0.03799 2.06753 A10 1.96111 0.00772 0.00000 0.00258 0.00267 1.96378 A11 2.13020 -0.00273 0.00000 0.00012 0.00007 2.13028 A12 2.19187 -0.00499 0.00000 -0.00270 -0.00275 2.18912 A13 1.97360 -0.00966 0.00000 -0.00619 -0.00684 1.96676 A14 2.18243 0.00269 0.00000 0.00028 0.00061 2.18304 A15 2.12597 0.00692 0.00000 0.00590 0.00623 2.13219 A16 1.99415 -0.00758 0.00000 -0.01664 -0.01633 1.97782 A17 1.98624 0.00193 0.00000 0.00241 0.00205 1.98829 A18 1.95030 0.00674 0.00000 0.00653 0.00582 1.95612 A19 2.00199 -0.00225 0.00000 -0.00469 -0.00500 1.99699 A20 1.88404 -0.01575 0.00000 -0.01899 -0.01929 1.86474 A21 1.60754 0.02182 0.00000 0.04185 0.04224 1.64978 A22 2.03796 -0.00456 0.00000 -0.00577 -0.00582 2.03214 A23 2.18549 0.00071 0.00000 0.00020 0.00022 2.18572 A24 2.05743 0.00405 0.00000 0.00625 0.00624 2.06367 A25 2.15653 -0.00031 0.00000 -0.00049 -0.00049 2.15604 A26 2.15356 0.00035 0.00000 0.00055 0.00055 2.15411 A27 1.97302 -0.00006 0.00000 -0.00009 -0.00009 1.97293 A28 2.15737 0.00026 0.00000 0.00041 0.00041 2.15777 A29 2.15409 -0.00060 0.00000 -0.00094 -0.00094 2.15316 A30 1.97159 0.00033 0.00000 0.00051 0.00051 1.97210 A31 1.97706 -0.06333 0.00000 -0.08830 -0.08736 1.88970 A32 1.36156 0.13105 0.00000 0.20778 0.20866 1.57022 A33 1.95039 -0.03204 0.00000 -0.03053 -0.02343 1.92696 A34 1.73862 0.04742 0.00000 0.07327 0.07355 1.81217 D1 0.92826 0.01201 0.00000 0.02051 0.02054 0.94880 D2 -3.09603 -0.00455 0.00000 -0.00705 -0.00687 -3.10290 D3 -0.84340 -0.02134 0.00000 -0.03091 -0.03037 -0.87377 D4 -2.23893 0.01227 0.00000 0.02086 0.02062 -2.21831 D5 0.01996 -0.00429 0.00000 -0.00670 -0.00679 0.01318 D6 2.27259 -0.02108 0.00000 -0.03056 -0.03029 2.24231 D7 -0.10420 -0.00281 0.00000 0.00262 0.00238 -0.10182 D8 3.11204 -0.00617 0.00000 -0.00870 -0.00911 3.10293 D9 3.06506 -0.00313 0.00000 0.00217 0.00223 3.06728 D10 -0.00189 -0.00650 0.00000 -0.00915 -0.00926 -0.01115 D11 -0.87998 -0.01680 0.00000 -0.02891 -0.02915 -0.90913 D12 2.26467 -0.01553 0.00000 -0.02672 -0.02667 2.23800 D13 3.14048 0.00028 0.00000 0.00157 0.00105 3.14152 D14 0.00194 0.00155 0.00000 0.00377 0.00352 0.00546 D15 0.88771 0.01983 0.00000 0.02582 0.02480 0.91251 D16 -2.25083 0.02110 0.00000 0.02802 0.02728 -2.22355 D17 0.89771 -0.01148 0.00000 -0.01982 -0.01735 0.88036 D18 2.79531 0.00861 0.00000 0.03321 0.03164 2.82695 D19 -1.02846 -0.01099 0.00000 -0.01920 -0.01846 -1.04692 D20 0.86914 0.00910 0.00000 0.03383 0.03053 0.89967 D21 3.07842 -0.01002 0.00000 -0.02115 -0.01945 3.05897 D22 -1.30716 0.01007 0.00000 0.03188 0.02953 -1.27763 D23 0.06560 0.00924 0.00000 0.01556 0.01544 0.08104 D24 -3.12774 0.00840 0.00000 0.01545 0.01560 -3.11215 D25 -3.07918 0.00792 0.00000 0.01328 0.01287 -3.06631 D26 0.01067 0.00708 0.00000 0.01317 0.01303 0.02369 D27 0.00816 -0.00020 0.00000 0.00007 -0.00009 0.00807 D28 3.13617 -0.00128 0.00000 -0.00271 -0.00286 3.13331 D29 -3.12996 0.00122 0.00000 0.00255 0.00271 -3.12725 D30 -0.00195 0.00014 0.00000 -0.00022 -0.00007 -0.00201 D31 0.77499 -0.00126 0.00000 0.00245 0.00273 0.77773 D32 3.12093 -0.01066 0.00000 -0.01976 -0.01957 3.10136 D33 -1.37051 0.02027 0.00000 0.03544 0.03605 -1.33446 D34 -2.31674 -0.00034 0.00000 0.00273 0.00275 -2.31399 D35 0.02919 -0.00974 0.00000 -0.01948 -0.01955 0.00964 D36 1.82094 0.02119 0.00000 0.03572 0.03607 1.85701 D37 3.13180 0.00102 0.00000 0.00109 0.00096 3.13276 D38 0.00923 0.00153 0.00000 0.00238 0.00225 0.01148 D39 -0.06581 -0.00036 0.00000 0.00062 0.00075 -0.06507 D40 3.09480 0.00015 0.00000 0.00191 0.00204 3.09684 D41 -0.78214 -0.00635 0.00000 -0.01532 -0.01567 -0.79781 D42 2.29048 -0.00336 0.00000 -0.00508 -0.00525 2.28523 D43 -3.12078 0.00123 0.00000 0.00388 0.00352 -3.11726 D44 -0.04816 0.00423 0.00000 0.01411 0.01394 -0.03422 D45 1.39890 -0.01516 0.00000 -0.03335 -0.03377 1.36513 D46 -1.81167 -0.01216 0.00000 -0.02312 -0.02335 -1.83501 D47 1.09181 -0.02291 0.00000 -0.04006 -0.04076 1.05106 D48 -1.11512 -0.00631 0.00000 -0.00931 -0.01006 -1.12518 D49 3.12878 -0.00900 0.00000 -0.01636 -0.01647 3.11231 D50 0.05872 0.02065 0.00000 0.03060 0.02953 0.08825 D51 -1.44019 -0.09372 0.00000 -0.16336 -0.16485 -1.60504 Item Value Threshold Converged? Maximum Force 0.131051 0.000450 NO RMS Force 0.025379 0.000300 NO Maximum Displacement 0.533864 0.001800 NO RMS Displacement 0.075145 0.001200 NO Predicted change in Energy=-7.991391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051066 -1.794392 0.834976 2 6 0 0.254007 -1.286321 -0.563555 3 6 0 1.188337 -0.073486 -0.429994 4 6 0 0.660223 0.952415 0.512079 5 6 0 -0.596097 0.517991 1.191259 6 6 0 -0.543595 -0.878310 1.684567 7 1 0 2.683699 -0.743094 -1.793564 8 1 0 0.115222 -2.837721 1.059534 9 1 0 0.621556 -2.063881 -1.257094 10 6 0 2.335727 0.015138 -1.107114 11 6 0 1.252550 2.117288 0.789624 12 1 0 -0.987671 1.254313 1.931953 13 1 0 -0.847673 -1.072934 2.706544 14 1 0 0.844176 2.848557 1.471783 15 16 0 -1.352595 -0.427720 -0.961973 16 8 0 -1.735485 0.610404 0.326756 17 8 0 -0.686126 0.317395 -2.039774 18 1 0 3.005669 0.860879 -1.035629 19 1 0 2.183271 2.433258 0.339354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518913 0.000000 3 C 2.469370 1.536809 0.000000 4 C 2.855721 2.516731 1.489589 0.000000 5 C 2.402314 2.656613 2.482441 1.492767 0.000000 6 C 1.342980 2.420061 2.849333 2.485048 1.481812 7 H 3.936164 2.776944 2.131620 3.505024 4.610484 8 H 1.080098 2.249560 3.318323 3.868057 3.432802 9 H 2.214002 1.104848 2.228679 3.497071 3.760741 10 C 3.569719 2.514520 1.335234 2.511491 3.759119 11 C 4.123435 3.796411 2.508203 1.335969 2.477208 12 H 3.372713 3.771492 3.475177 2.196074 1.115405 13 H 2.158205 3.457280 3.870672 3.345365 2.211430 14 H 4.771159 4.646301 3.503361 2.133126 2.754019 15 S 2.605916 1.864699 2.620081 2.851147 2.470439 16 O 2.979697 2.889342 3.096629 2.427084 1.433217 17 O 3.623139 2.373811 2.501558 2.954295 3.238506 18 H 4.460186 3.522068 2.131320 2.811564 4.248449 19 H 4.807383 4.286324 2.804560 2.131292 3.481218 6 7 8 9 10 6 C 0.000000 7 H 4.746694 0.000000 8 H 2.159629 4.373180 0.000000 9 H 3.378835 2.506932 2.494387 0.000000 10 C 4.108799 1.080377 4.214714 2.698740 0.000000 11 C 3.605645 4.111305 5.091020 4.697806 3.031488 12 H 2.192370 5.598935 4.326920 4.875454 4.670809 13 H 1.083872 5.729778 2.598900 4.341779 5.085462 14 H 3.982553 5.190982 5.747616 5.623911 4.111411 15 S 2.803870 4.133119 3.471178 2.580967 3.717649 16 O 2.341051 5.084968 3.981412 3.900772 4.357189 17 O 3.914172 3.541324 4.494733 2.827206 3.176919 18 H 4.798075 1.803014 5.140431 3.779849 1.081300 19 H 4.495763 3.858625 5.707776 5.021142 2.821847 11 12 13 14 15 11 C 0.000000 12 H 2.658615 0.000000 13 H 4.273528 2.456760 0.000000 14 H 1.080215 2.471646 4.445794 0.000000 15 S 4.041280 3.367079 3.758892 4.634972 0.000000 16 O 3.378358 1.884278 3.047167 3.602092 1.698567 17 O 3.873445 4.091865 4.948399 4.591257 1.470045 18 H 2.825515 4.990801 5.708917 3.861351 4.545369 19 H 1.081120 3.739138 5.204190 1.802233 4.730857 16 17 18 19 16 O 0.000000 17 O 2.605278 0.000000 18 H 4.939369 3.864328 0.000000 19 H 4.321991 4.286090 2.244837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808916 0.214982 1.824188 2 6 0 -0.309727 -0.943799 0.978534 3 6 0 1.084668 -0.573359 0.449180 4 6 0 1.104285 0.754180 -0.226195 5 6 0 -0.205096 1.465358 -0.136187 6 6 0 -0.809856 1.412127 1.215551 7 1 0 2.083979 -2.347932 1.078523 8 1 0 -1.149405 0.018782 2.830263 9 1 0 -0.353384 -1.924893 1.484734 10 6 0 2.135836 -1.383964 0.593455 11 6 0 2.174921 1.305687 -0.804462 12 1 0 -0.201700 2.479651 -0.600220 13 1 0 -1.163578 2.337187 1.655920 14 1 0 2.160756 2.267895 -1.295196 15 16 0 -1.329290 -0.692782 -0.562435 16 8 0 -1.173579 0.928081 -1.045848 17 8 0 -0.397864 -1.544276 -1.316382 18 1 0 3.124318 -1.149024 0.223435 19 1 0 3.142518 0.825135 -0.845048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3790820 1.1856666 1.0485983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 356.7586130051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992844 0.079614 -0.041458 0.078764 Ang= 13.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213521305756E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003275283 -0.000168797 -0.011007467 2 6 0.010394604 -0.002240395 0.050723110 3 6 -0.000347198 -0.009524864 -0.002911450 4 6 0.020363012 -0.001310936 -0.006570556 5 6 -0.025416923 0.033172939 0.032162619 6 6 0.014026851 -0.019503525 0.012333572 7 1 -0.000410049 0.000367610 0.000113438 8 1 -0.001230266 -0.000866238 -0.000350474 9 1 -0.006636872 0.006417056 -0.001038558 10 6 -0.000525615 -0.000523613 0.001995245 11 6 -0.000951164 -0.001295409 -0.001423861 12 1 0.009608677 0.002956756 0.013517788 13 1 -0.000612508 -0.001082450 -0.000509622 14 1 -0.000153651 0.000033894 0.000573725 15 16 -0.007339125 -0.006102949 -0.047424318 16 8 0.008716875 -0.016333696 -0.022511940 17 8 -0.022254871 0.016028023 -0.016320384 18 1 -0.000568763 -0.000250093 -0.000355778 19 1 0.000061704 0.000226687 -0.000995088 ------------------------------------------------------------------- Cartesian Forces: Max 0.050723110 RMS 0.014192149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048145292 RMS 0.010174392 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= -6.16D-02 DEPred=-7.99D-02 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1049D+00 Trust test= 7.71D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00944 0.01319 0.01382 0.01497 0.01948 Eigenvalues --- 0.02002 0.02168 0.02944 0.02945 0.02971 Eigenvalues --- 0.02971 0.05061 0.05097 0.05337 0.07500 Eigenvalues --- 0.07759 0.09138 0.10233 0.12069 0.13144 Eigenvalues --- 0.15948 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17742 0.18968 0.22108 0.24948 Eigenvalues --- 0.24999 0.27725 0.28636 0.31011 0.32739 Eigenvalues --- 0.32778 0.33316 0.34141 0.35053 0.35626 Eigenvalues --- 0.35750 0.35867 0.35913 0.36007 0.36061 Eigenvalues --- 0.40662 0.49966 0.52009 0.58316 0.59034 Eigenvalues --- 0.95494 RFO step: Lambda=-4.38224059D-02 EMin= 9.43805658D-03 Quartic linear search produced a step of 1.38651. Iteration 1 RMS(Cart)= 0.10122398 RMS(Int)= 0.01489810 Iteration 2 RMS(Cart)= 0.01947457 RMS(Int)= 0.00491239 Iteration 3 RMS(Cart)= 0.00080449 RMS(Int)= 0.00485494 Iteration 4 RMS(Cart)= 0.00000406 RMS(Int)= 0.00485494 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00485494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87033 -0.00554 0.01170 -0.06933 -0.05806 2.81227 R2 2.53786 -0.00170 0.00084 -0.00318 -0.00228 2.53558 R3 2.04109 0.00057 0.00169 0.00021 0.00190 2.04299 R4 2.90415 -0.00486 0.02645 -0.11123 -0.08498 2.81917 R5 2.08786 -0.00607 -0.00924 -0.02126 -0.03050 2.05736 R6 3.52377 0.03390 0.16952 -0.12509 0.04342 3.56719 R7 2.81492 -0.00191 0.01381 -0.03092 -0.01932 2.79559 R8 2.52323 -0.00221 0.00497 -0.01726 -0.01229 2.51093 R9 2.82092 0.01415 0.05604 0.00769 0.06204 2.88296 R10 2.52462 -0.00175 0.00172 -0.00969 -0.00796 2.51665 R11 2.80022 0.01848 0.05688 0.01395 0.07130 2.87152 R12 2.10781 0.00756 0.02869 -0.00585 0.02285 2.13066 R13 2.70839 0.02203 0.08703 -0.01284 0.07640 2.78479 R14 2.04822 -0.00011 0.00209 -0.00452 -0.00243 2.04579 R15 2.04162 -0.00046 -0.00178 0.00059 -0.00119 2.04043 R16 2.04336 -0.00057 -0.00191 0.00019 -0.00173 2.04163 R17 2.04131 0.00044 0.00084 0.00103 0.00187 2.04318 R18 2.04302 0.00053 0.00117 0.00095 0.00212 2.04514 R19 3.20983 0.01221 0.03986 -0.01068 0.03190 3.24173 R20 2.77798 0.01000 0.03704 -0.04300 -0.00597 2.77201 A1 2.01304 0.00461 0.00887 0.01222 0.02049 2.03353 A2 2.07558 -0.00245 -0.00251 -0.01030 -0.01268 2.06290 A3 2.19425 -0.00216 -0.00636 -0.00127 -0.00750 2.18675 A4 1.88186 -0.00247 -0.02247 0.02820 -0.00015 1.88171 A5 1.99257 -0.00250 -0.01337 -0.00127 -0.01052 1.98205 A6 1.74944 0.01714 0.05662 0.07783 0.12931 1.87875 A7 1.99074 -0.00196 -0.00627 -0.01313 -0.02057 1.97017 A8 1.75077 0.01011 0.05061 0.02379 0.07035 1.82112 A9 2.06753 -0.01691 -0.05268 -0.09836 -0.14653 1.92100 A10 1.96378 0.00513 0.00370 -0.00091 0.00365 1.96743 A11 2.13028 -0.00261 0.00010 -0.00341 -0.00374 2.12654 A12 2.18912 -0.00252 -0.00382 0.00436 0.00010 2.18922 A13 1.96676 -0.00511 -0.00948 0.01575 0.00601 1.97277 A14 2.18304 0.00181 0.00085 -0.00704 -0.00634 2.17670 A15 2.13219 0.00332 0.00863 -0.00706 0.00143 2.13362 A16 1.97782 -0.00386 -0.02264 -0.04967 -0.07652 1.90129 A17 1.98829 0.00121 0.00285 -0.00087 0.00159 1.98989 A18 1.95612 -0.00561 0.00807 -0.09878 -0.09634 1.85978 A19 1.99699 -0.00064 -0.00693 0.00525 -0.00514 1.99185 A20 1.86474 -0.00513 -0.02675 0.01306 -0.02353 1.84122 A21 1.64978 0.01631 0.05857 0.15837 0.21895 1.86873 A22 2.03214 -0.00538 -0.00807 -0.01131 -0.02018 2.01197 A23 2.18572 0.00202 0.00031 0.00472 0.00362 2.18933 A24 2.06367 0.00351 0.00865 0.01059 0.01785 2.08152 A25 2.15604 -0.00021 -0.00068 -0.00113 -0.00184 2.15420 A26 2.15411 0.00009 0.00076 -0.00049 0.00024 2.15436 A27 1.97293 0.00011 -0.00013 0.00149 0.00133 1.97426 A28 2.15777 -0.00005 0.00056 -0.00165 -0.00110 2.15667 A29 2.15316 -0.00032 -0.00130 -0.00122 -0.00253 2.15063 A30 1.97210 0.00036 0.00071 0.00273 0.00342 1.97552 A31 1.88970 -0.03173 -0.12113 -0.10084 -0.21363 1.67607 A32 1.57022 0.04815 0.28931 0.01996 0.31542 1.88564 A33 1.92696 -0.00705 -0.03248 0.05685 0.05976 1.98672 A34 1.81217 0.02664 0.10198 0.13088 0.23369 2.04586 D1 0.94880 0.00530 0.02848 -0.03033 -0.00078 0.94802 D2 -3.10290 -0.00123 -0.00952 -0.02570 -0.03570 -3.13860 D3 -0.87377 -0.01149 -0.04211 -0.09316 -0.13367 -1.00744 D4 -2.21831 0.00543 0.02859 -0.00435 0.02467 -2.19364 D5 0.01318 -0.00110 -0.00941 0.00028 -0.01026 0.00292 D6 2.24231 -0.01136 -0.04199 -0.06718 -0.10823 2.13408 D7 -0.10182 -0.00042 0.00330 0.07528 0.07807 -0.02375 D8 3.10293 -0.00348 -0.01263 -0.00124 -0.01444 3.08849 D9 3.06728 -0.00057 0.00309 0.04740 0.05064 3.11792 D10 -0.01115 -0.00363 -0.01284 -0.02912 -0.04187 -0.05302 D11 -0.90913 -0.00792 -0.04041 0.00089 -0.04083 -0.94996 D12 2.23800 -0.00746 -0.03698 -0.00784 -0.04510 2.19290 D13 3.14152 -0.00109 0.00145 -0.01053 -0.01186 3.12967 D14 0.00546 -0.00063 0.00489 -0.01925 -0.01612 -0.01066 D15 0.91251 0.01383 0.03438 0.10193 0.13164 1.04415 D16 -2.22355 0.01429 0.03782 0.09320 0.12738 -2.09617 D17 0.88036 -0.00205 -0.02405 0.01558 0.00495 0.88532 D18 2.82695 0.00344 0.04386 0.06990 0.10907 2.93602 D19 -1.04692 -0.00657 -0.02559 -0.04055 -0.06396 -1.11088 D20 0.89967 -0.00108 0.04232 0.01377 0.04015 0.93983 D21 3.05897 -0.00189 -0.02697 0.01639 -0.00511 3.05386 D22 -1.27763 0.00359 0.04095 0.07071 0.09901 -1.17862 D23 0.08104 0.00402 0.02141 -0.01337 0.00632 0.08736 D24 -3.11215 0.00441 0.02163 0.02236 0.04362 -3.06853 D25 -3.06631 0.00354 0.01784 -0.00432 0.01076 -3.05555 D26 0.02369 0.00393 0.01806 0.03141 0.04805 0.07174 D27 0.00807 -0.00001 -0.00012 0.00872 0.00802 0.01609 D28 3.13331 -0.00062 -0.00397 -0.00254 -0.00709 3.12622 D29 -3.12725 0.00049 0.00376 -0.00115 0.00319 -3.12406 D30 -0.00201 -0.00012 -0.00009 -0.01241 -0.01193 -0.01394 D31 0.77773 -0.00125 0.00379 0.01424 0.02209 0.79982 D32 3.10136 -0.00489 -0.02713 -0.02909 -0.05449 3.04687 D33 -1.33446 0.01250 0.04999 0.10726 0.15562 -1.17883 D34 -2.31399 -0.00158 0.00382 -0.02028 -0.01389 -2.32788 D35 0.00964 -0.00522 -0.02710 -0.06361 -0.09047 -0.08082 D36 1.85701 0.01217 0.05002 0.07274 0.11964 1.97665 D37 3.13276 0.00020 0.00133 -0.01301 -0.01238 3.12038 D38 0.01148 0.00060 0.00312 -0.00391 -0.00149 0.01000 D39 -0.06507 0.00038 0.00104 0.02657 0.02830 -0.03677 D40 3.09684 0.00078 0.00283 0.03567 0.03919 3.13603 D41 -0.79781 -0.00134 -0.02173 -0.03832 -0.06153 -0.85934 D42 2.28523 0.00147 -0.00727 0.03247 0.02443 2.30966 D43 -3.11726 0.00144 0.00488 0.00835 0.01195 -3.10530 D44 -0.03422 0.00425 0.01933 0.07914 0.09792 0.06370 D45 1.36513 -0.01470 -0.04683 -0.18691 -0.23369 1.13144 D46 -1.83501 -0.01189 -0.03237 -0.11612 -0.14773 -1.98274 D47 1.05106 -0.01146 -0.05651 -0.05472 -0.10633 0.94473 D48 -1.12518 0.00064 -0.01394 0.06274 0.05048 -1.07470 D49 3.11231 -0.00363 -0.02284 -0.00644 -0.03182 3.08049 D50 0.08825 0.00587 0.04095 -0.01280 0.02834 0.11659 D51 -1.60504 -0.03279 -0.22856 -0.01501 -0.24663 -1.85167 Item Value Threshold Converged? Maximum Force 0.048145 0.000450 NO RMS Force 0.010174 0.000300 NO Maximum Displacement 0.635060 0.001800 NO RMS Displacement 0.114270 0.001200 NO Predicted change in Energy=-7.509072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030855 -1.759506 0.839069 2 6 0 0.248436 -1.224968 -0.521438 3 6 0 1.182378 -0.070830 -0.375482 4 6 0 0.677893 0.957765 0.560471 5 6 0 -0.618732 0.549923 1.253198 6 6 0 -0.485476 -0.881315 1.745962 7 1 0 2.663602 -0.776527 -1.724547 8 1 0 0.144790 -2.810641 1.020879 9 1 0 0.611735 -1.977974 -1.218776 10 6 0 2.333864 -0.012985 -1.035977 11 6 0 1.279684 2.120094 0.806255 12 1 0 -0.966830 1.277904 2.040675 13 1 0 -0.778017 -1.121150 2.760303 14 1 0 0.884323 2.867195 1.480446 15 16 0 -1.347570 -0.455550 -1.172652 16 8 0 -1.658420 0.511756 0.209539 17 8 0 -1.021216 0.317499 -2.375833 18 1 0 3.022569 0.815983 -0.960267 19 1 0 2.201972 2.423108 0.327908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488191 0.000000 3 C 2.408048 1.491839 0.000000 4 C 2.821968 2.473718 1.479365 0.000000 5 C 2.418795 2.655476 2.506378 1.525596 0.000000 6 C 1.341773 2.407867 2.817649 2.478110 1.519545 7 H 3.846879 2.735252 2.124150 3.488856 4.626031 8 H 1.081106 2.214462 3.245455 3.833674 3.454031 9 H 2.166881 1.088708 2.161938 3.433461 3.743657 10 C 3.486837 2.466306 1.328729 2.496646 3.778229 11 C 4.095106 3.743752 2.491209 1.331755 2.503833 12 H 3.397906 3.782282 3.503711 2.235756 1.127496 13 H 2.157983 3.440088 3.844407 3.358694 2.255931 14 H 4.759757 4.599749 3.487879 2.129529 2.771383 15 S 2.735153 1.887676 2.680322 3.017230 2.725239 16 O 2.864246 2.680790 2.958342 2.404253 1.473645 17 O 3.953525 2.725803 3.001338 3.452361 3.658672 18 H 4.381113 3.471868 2.124786 2.798258 4.269577 19 H 4.768759 4.224471 2.784611 2.127001 3.510178 6 7 8 9 10 6 C 0.000000 7 H 4.687442 0.000000 8 H 2.155291 4.244926 0.000000 9 H 3.346073 2.430934 2.434630 0.000000 10 C 4.054856 1.079747 4.104824 2.619222 0.000000 11 C 3.606563 4.087861 5.064207 4.619639 3.009176 12 H 2.231767 5.619397 4.357968 4.869972 4.693268 13 H 1.082584 5.663691 2.594523 4.301003 5.032254 14 H 3.999772 5.168610 5.744209 5.552996 4.090109 15 S 3.072912 4.061665 3.547558 2.481688 3.710459 16 O 2.382653 4.907162 3.866285 3.659568 4.214854 17 O 4.325895 3.898583 4.762613 3.045407 3.627809 18 H 4.744563 1.802518 5.035767 3.699344 1.080386 19 H 4.489150 3.829275 5.666069 4.928550 2.795019 11 12 13 14 15 11 C 0.000000 12 H 2.698129 0.000000 13 H 4.307912 2.511767 0.000000 14 H 1.081205 2.503292 4.506474 0.000000 15 S 4.177617 3.670871 4.029335 4.802178 0.000000 16 O 3.402246 2.101984 3.154027 3.691726 1.715447 17 O 4.320784 4.520053 5.339358 5.000292 1.466887 18 H 2.803382 5.013414 5.660352 3.838834 4.556317 19 H 1.082242 3.779731 5.230550 1.806033 4.810156 16 17 18 19 16 O 0.000000 17 O 2.669815 0.000000 18 H 4.834527 4.313295 0.000000 19 H 4.309281 4.704546 2.217121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224650 1.003062 1.713252 2 6 0 -0.431737 -0.368853 1.175038 3 6 0 0.846439 -0.809452 0.544384 4 6 0 1.340844 0.144831 -0.472192 5 6 0 0.500077 1.414988 -0.557355 6 6 0 0.230472 1.923106 0.849111 7 1 0 1.043876 -2.627572 1.624879 8 1 0 -0.448669 1.182032 2.755642 9 1 0 -0.804108 -1.075116 1.915184 10 6 0 1.442369 -1.946215 0.888124 11 6 0 2.414421 -0.049238 -1.235961 12 1 0 0.916521 2.194810 -1.257141 13 1 0 0.387291 2.970737 1.072414 14 1 0 2.748566 0.652986 -1.987114 15 16 0 -1.644473 -0.241179 -0.265897 16 8 0 -0.814191 1.013744 -1.089645 17 8 0 -1.639113 -1.523024 -0.979060 18 1 0 2.360313 -2.296654 0.438896 19 1 0 3.024800 -0.941486 -1.185173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3405607 1.1135137 0.9749311 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4190769519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961461 0.135226 -0.063215 0.230893 Ang= 31.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291230267492E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007257956 -0.002586068 0.001083561 2 6 -0.006095750 -0.000829035 0.000616516 3 6 -0.000123686 0.007206023 -0.000161297 4 6 -0.000286883 0.000935624 0.005382673 5 6 -0.007977769 -0.004368540 -0.007702524 6 6 -0.000633385 0.005053738 0.001539598 7 1 0.000960454 -0.000189038 -0.000130746 8 1 -0.000907674 -0.001521896 0.000570538 9 1 0.001273668 -0.006615598 -0.006606312 10 6 0.009151693 0.002789836 -0.005498922 11 6 -0.000245510 0.003641327 0.000225460 12 1 -0.001192556 -0.006956651 -0.011868329 13 1 0.001381550 0.001400140 -0.000987591 14 1 0.000436983 -0.000083947 0.000452466 15 16 0.001863191 0.005900873 0.003604807 16 8 0.009166464 0.001300824 0.007297003 17 8 -0.000487865 -0.005476623 0.012127261 18 1 0.000895846 -0.000027937 -0.000027327 19 1 0.000079186 0.000426949 0.000083164 ------------------------------------------------------------------- Cartesian Forces: Max 0.012127261 RMS 0.004480217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016404280 RMS 0.003887694 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= -2.70D-02 DEPred=-7.51D-03 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 8.4853D-01 2.4636D+00 Trust test= 3.59D+00 RLast= 8.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00952 0.01339 0.01382 0.01500 0.01958 Eigenvalues --- 0.02033 0.02186 0.02944 0.02947 0.02971 Eigenvalues --- 0.02974 0.05199 0.05370 0.05546 0.06895 Eigenvalues --- 0.08248 0.08591 0.10478 0.11742 0.12084 Eigenvalues --- 0.15991 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16228 0.18228 0.21245 0.24995 Eigenvalues --- 0.25011 0.27288 0.28642 0.30575 0.31724 Eigenvalues --- 0.33065 0.33472 0.33832 0.34502 0.35624 Eigenvalues --- 0.35751 0.35867 0.35913 0.36007 0.36061 Eigenvalues --- 0.37499 0.45517 0.51925 0.58305 0.59138 Eigenvalues --- 0.95539 RFO step: Lambda=-2.85753907D-03 EMin= 9.52305913D-03 Quartic linear search produced a step of -0.18865. Iteration 1 RMS(Cart)= 0.03043392 RMS(Int)= 0.00071717 Iteration 2 RMS(Cart)= 0.00046803 RMS(Int)= 0.00061258 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00061258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.00347 0.01095 0.00552 0.01631 2.82859 R2 2.53558 0.00074 0.00043 0.00064 0.00092 2.53650 R3 2.04299 0.00143 -0.00036 0.00351 0.00315 2.04614 R4 2.81917 0.01400 0.01603 0.03461 0.05058 2.86974 R5 2.05736 0.00923 0.00575 0.01835 0.02411 2.08147 R6 3.56719 -0.00587 -0.00819 0.00078 -0.00729 3.55990 R7 2.79559 0.00363 0.00364 0.00849 0.01246 2.80806 R8 2.51093 0.01246 0.00232 0.01579 0.01811 2.52904 R9 2.88296 0.00114 -0.01170 0.00910 -0.00227 2.88069 R10 2.51665 0.00374 0.00150 0.00424 0.00574 2.52239 R11 2.87152 -0.00408 -0.01345 -0.00026 -0.01368 2.85784 R12 2.13066 -0.01241 -0.00431 -0.02591 -0.03022 2.10044 R13 2.78479 -0.01640 -0.01441 -0.01993 -0.03456 2.75023 R14 2.04579 -0.00161 0.00046 -0.00386 -0.00340 2.04239 R15 2.04043 0.00051 0.00022 0.00091 0.00114 2.04157 R16 2.04163 0.00055 0.00033 0.00093 0.00125 2.04289 R17 2.04318 0.00006 -0.00035 0.00042 0.00007 2.04325 R18 2.04514 0.00015 -0.00040 0.00066 0.00026 2.04540 R19 3.24173 -0.00813 -0.00602 -0.01352 -0.01977 3.22195 R20 2.77201 -0.01294 0.00113 -0.01034 -0.00921 2.76280 A1 2.03353 -0.00258 -0.00387 -0.00440 -0.00855 2.02498 A2 2.06290 0.00194 0.00239 0.00513 0.00765 2.07055 A3 2.18675 0.00064 0.00141 -0.00073 0.00081 2.18756 A4 1.88171 0.00393 0.00003 0.02517 0.02607 1.90778 A5 1.98205 0.00066 0.00199 0.00282 0.00348 1.98553 A6 1.87875 -0.00596 -0.02439 -0.01231 -0.03604 1.84271 A7 1.97017 -0.00006 0.00388 0.00936 0.01311 1.98328 A8 1.82112 -0.00146 -0.01327 0.00533 -0.00710 1.81402 A9 1.92100 0.00242 0.02764 -0.03057 -0.00352 1.91748 A10 1.96743 -0.00524 -0.00069 -0.01133 -0.01225 1.95518 A11 2.12654 0.00536 0.00071 0.01429 0.01511 2.14165 A12 2.18922 -0.00012 -0.00002 -0.00296 -0.00286 2.18636 A13 1.97277 0.00044 -0.00113 -0.00745 -0.00850 1.96427 A14 2.17670 0.00156 0.00120 0.00904 0.01014 2.18684 A15 2.13362 -0.00198 -0.00027 -0.00122 -0.00158 2.13204 A16 1.90129 0.00409 0.01444 0.00511 0.02002 1.92131 A17 1.98989 -0.00206 -0.00030 0.00001 -0.00035 1.98953 A18 1.85978 0.00302 0.01817 0.00666 0.02553 1.88531 A19 1.99185 -0.00030 0.00097 0.00287 0.00419 1.99604 A20 1.84122 -0.00026 0.00444 0.00354 0.00919 1.85041 A21 1.86873 -0.00437 -0.04130 -0.01821 -0.05969 1.80904 A22 2.01197 0.00111 0.00381 -0.00631 -0.00242 2.00954 A23 2.18933 0.00032 -0.00068 0.00635 0.00590 2.19523 A24 2.08152 -0.00145 -0.00337 -0.00088 -0.00399 2.07753 A25 2.15420 0.00060 0.00035 0.00284 0.00314 2.15734 A26 2.15436 0.00030 -0.00005 0.00170 0.00161 2.15596 A27 1.97426 -0.00089 -0.00025 -0.00414 -0.00444 1.96982 A28 2.15667 0.00001 0.00021 -0.00001 0.00018 2.15685 A29 2.15063 0.00042 0.00048 0.00178 0.00224 2.15287 A30 1.97552 -0.00042 -0.00065 -0.00153 -0.00219 1.97332 A31 1.67607 0.00374 0.04030 -0.01815 0.02105 1.69712 A32 1.88564 -0.00394 -0.05950 0.02986 -0.03041 1.85522 A33 1.98672 -0.00211 -0.01127 -0.01847 -0.03385 1.95287 A34 2.04586 -0.00064 -0.04408 0.02011 -0.02433 2.02153 D1 0.94802 -0.00199 0.00015 -0.04032 -0.04064 0.90738 D2 -3.13860 0.00143 0.00674 -0.00674 0.00026 -3.13834 D3 -1.00744 0.00067 0.02522 -0.05251 -0.02704 -1.03448 D4 -2.19364 -0.00173 -0.00465 -0.02175 -0.02694 -2.22058 D5 0.00292 0.00169 0.00193 0.01184 0.01397 0.01689 D6 2.13408 0.00093 0.02042 -0.03394 -0.01334 2.12074 D7 -0.02375 0.00214 -0.01473 0.05498 0.04011 0.01636 D8 3.08849 0.00092 0.00272 0.02119 0.02366 3.11215 D9 3.11792 0.00186 -0.00955 0.03493 0.02536 -3.13991 D10 -0.05302 0.00065 0.00790 0.00114 0.00891 -0.04411 D11 -0.94996 0.00230 0.00770 0.01929 0.02751 -0.92245 D12 2.19290 0.00238 0.00851 0.01614 0.02509 2.21799 D13 3.12967 -0.00150 0.00224 -0.01010 -0.00765 3.12202 D14 -0.01066 -0.00142 0.00304 -0.01325 -0.01007 -0.02073 D15 1.04415 -0.00348 -0.02483 0.01853 -0.00584 1.03831 D16 -2.09617 -0.00339 -0.02403 0.01538 -0.00826 -2.10444 D17 0.88532 0.00161 -0.00093 0.02022 0.01764 0.90295 D18 2.93602 -0.00025 -0.02058 0.00102 -0.01922 2.91680 D19 -1.11088 0.00038 0.01207 -0.00552 0.00645 -1.10443 D20 0.93983 -0.00148 -0.00758 -0.02471 -0.03041 0.90942 D21 3.05386 0.00004 0.00096 -0.00376 -0.00311 3.05075 D22 -1.17862 -0.00182 -0.01868 -0.02296 -0.03997 -1.21859 D23 0.08736 -0.00166 -0.00119 -0.01887 -0.01962 0.06774 D24 -3.06853 -0.00049 -0.00823 0.01078 0.00283 -3.06570 D25 -3.05555 -0.00175 -0.00203 -0.01558 -0.01711 -3.07266 D26 0.07174 -0.00058 -0.00906 0.01408 0.00534 0.07708 D27 0.01609 -0.00043 -0.00151 -0.00681 -0.00828 0.00782 D28 3.12622 0.00031 0.00134 0.00935 0.01073 3.13695 D29 -3.12406 -0.00033 -0.00060 -0.01037 -0.01102 -3.13509 D30 -0.01394 0.00041 0.00225 0.00579 0.00799 -0.00595 D31 0.79982 0.00131 -0.00417 0.02679 0.02214 0.82195 D32 3.04687 0.00273 0.01028 0.03502 0.04495 3.09182 D33 -1.17883 -0.00184 -0.02936 0.01694 -0.01223 -1.19106 D34 -2.32788 0.00015 0.00262 -0.00213 0.00039 -2.32750 D35 -0.08082 0.00157 0.01707 0.00610 0.02320 -0.05763 D36 1.97665 -0.00301 -0.02257 -0.01198 -0.03398 1.94267 D37 3.12038 -0.00013 0.00234 -0.00218 0.00021 3.12060 D38 0.01000 -0.00058 0.00028 -0.01202 -0.01169 -0.00169 D39 -0.03677 0.00116 -0.00534 0.03006 0.02466 -0.01210 D40 3.13603 0.00071 -0.00739 0.02021 0.01276 -3.13439 D41 -0.85934 -0.00288 0.01161 -0.05119 -0.03961 -0.89895 D42 2.30966 -0.00177 -0.00461 -0.01978 -0.02453 2.28513 D43 -3.10530 -0.00332 -0.00226 -0.05784 -0.06003 3.11785 D44 0.06370 -0.00222 -0.01847 -0.02642 -0.04495 0.01875 D45 1.13144 0.00234 0.04408 -0.03942 0.00456 1.13600 D46 -1.98274 0.00345 0.02787 -0.00801 0.01965 -1.96310 D47 0.94473 0.00409 0.02006 0.00961 0.02884 0.97356 D48 -1.07470 -0.00181 -0.00952 -0.00084 -0.01080 -1.08550 D49 3.08049 0.00094 0.00600 0.00335 0.00956 3.09005 D50 0.11659 -0.00083 -0.00535 -0.00327 -0.00888 0.10771 D51 -1.85167 0.00231 0.04653 -0.02207 0.02473 -1.82693 Item Value Threshold Converged? Maximum Force 0.016404 0.000450 NO RMS Force 0.003888 0.000300 NO Maximum Displacement 0.124815 0.001800 NO RMS Displacement 0.030492 0.001200 NO Predicted change in Energy=-2.698302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062643 -1.780318 0.844553 2 6 0 0.250192 -1.244447 -0.517599 3 6 0 1.202040 -0.068285 -0.388051 4 6 0 0.694209 0.957814 0.559212 5 6 0 -0.604755 0.536120 1.236447 6 6 0 -0.487283 -0.882405 1.747378 7 1 0 2.697355 -0.755207 -1.748533 8 1 0 0.078741 -2.837448 1.031326 9 1 0 0.591889 -2.012731 -1.229082 10 6 0 2.356578 0.005178 -1.060899 11 6 0 1.276523 2.132720 0.808573 12 1 0 -0.979968 1.264452 1.987574 13 1 0 -0.780058 -1.099371 2.764878 14 1 0 0.872125 2.867772 1.490660 15 16 0 -1.350566 -0.466732 -1.135257 16 8 0 -1.652415 0.513806 0.226507 17 8 0 -0.994372 0.326947 -2.310279 18 1 0 3.041781 0.837603 -0.981936 19 1 0 2.194757 2.454313 0.334263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496824 0.000000 3 C 2.459633 1.518603 0.000000 4 C 2.855102 2.491311 1.485961 0.000000 5 C 2.411089 2.641596 2.503759 1.524395 0.000000 6 C 1.342259 2.409370 2.841947 2.488788 1.512304 7 H 3.923333 2.782654 2.135121 3.503245 4.634821 8 H 1.082773 2.228501 3.308277 3.873720 3.448217 9 H 2.186868 1.101465 2.204652 3.468804 3.742650 10 C 3.559687 2.508705 1.338312 2.509133 3.785392 11 C 4.136004 3.770590 2.506368 1.334794 2.504280 12 H 3.379142 3.752833 3.490120 2.221961 1.111505 13 H 2.160097 3.443417 3.864300 3.357146 2.245365 14 H 4.784975 4.618469 3.501261 2.132414 2.771715 15 S 2.702573 1.883818 2.689401 3.013580 2.680844 16 O 2.858734 2.695378 2.977319 2.411324 1.455358 17 O 3.906616 2.689223 2.945402 3.388699 3.574187 18 H 4.452754 3.513333 2.134942 2.810815 4.278942 19 H 4.825801 4.264719 2.805481 2.131140 3.511506 6 7 8 9 10 6 C 0.000000 7 H 4.730697 0.000000 8 H 2.157616 4.349769 0.000000 9 H 3.361779 2.506828 2.460269 0.000000 10 C 4.094114 1.080350 4.200770 2.685959 0.000000 11 C 3.617091 4.110679 5.117311 4.669639 3.031152 12 H 2.215722 5.617849 4.342908 4.853610 4.691641 13 H 1.080786 5.708041 2.600701 4.320669 5.069032 14 H 3.997215 5.191322 5.778407 5.594180 4.111995 15 S 3.037700 4.104265 3.515295 2.484361 3.737800 16 O 2.370650 4.942842 3.856882 3.679542 4.241244 17 O 4.264299 3.887861 4.725599 3.026434 3.590732 18 H 4.781410 1.800929 5.132137 3.766624 1.081050 19 H 4.508206 3.858972 5.741616 4.996771 2.823283 11 12 13 14 15 11 C 0.000000 12 H 2.689922 0.000000 13 H 4.301519 2.496362 0.000000 14 H 1.081241 2.499562 4.482361 0.000000 15 S 4.175790 3.589765 3.992088 4.791108 0.000000 16 O 3.396816 2.029041 3.131561 3.675941 1.704983 17 O 4.259697 4.398938 5.276128 4.938293 1.462011 18 H 2.828319 5.017435 5.691831 3.865583 4.584486 19 H 1.082380 3.772014 5.233171 1.804871 4.822998 16 17 18 19 16 O 0.000000 17 O 2.627398 0.000000 18 H 4.858051 4.279696 0.000000 19 H 4.310211 4.657234 2.250240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406433 0.961815 1.718669 2 6 0 -0.437200 -0.430932 1.171134 3 6 0 0.912312 -0.758854 0.556771 4 6 0 1.338541 0.265899 -0.431302 5 6 0 0.366081 1.436811 -0.515374 6 6 0 0.010919 1.917649 0.873769 7 1 0 1.273069 -2.582121 1.607624 8 1 0 -0.702832 1.121437 2.747778 9 1 0 -0.788101 -1.184344 1.893949 10 6 0 1.611900 -1.850429 0.888614 11 6 0 2.437390 0.199408 -1.186143 12 1 0 0.687199 2.241928 -1.211157 13 1 0 0.070078 2.974047 1.094269 14 1 0 2.711509 0.953432 -1.910980 15 16 0 -1.604884 -0.368265 -0.305807 16 8 0 -0.874199 0.950794 -1.101514 17 8 0 -1.411106 -1.620310 -1.035402 18 1 0 2.571350 -2.098850 0.456859 19 1 0 3.137239 -0.625347 -1.146930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3368995 1.1204149 0.9804553 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5747620885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998762 -0.008028 0.013882 -0.047094 Ang= -5.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319500662099E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172037 0.001271059 -0.003040765 2 6 0.001791352 0.004338347 0.003853767 3 6 0.000191744 -0.002901694 -0.002329748 4 6 0.002294748 -0.000809014 -0.000224317 5 6 -0.005641998 0.001604979 -0.001911509 6 6 0.000481997 -0.000180355 0.000233960 7 1 -0.000416932 0.000188834 0.000274526 8 1 -0.000789927 -0.000107360 -0.000291521 9 1 0.000922732 0.000148632 -0.000833065 10 6 -0.004015632 -0.000616261 0.002367058 11 6 -0.000959019 -0.001333361 -0.000417503 12 1 -0.000163682 -0.000954268 -0.001659787 13 1 0.001028295 0.000441110 -0.000125598 14 1 0.000105089 -0.000230264 0.000134702 15 16 0.002292750 0.002476359 -0.001381982 16 8 0.005175470 -0.000795065 0.001067257 17 8 -0.001643968 -0.002385902 0.004307409 18 1 -0.000615668 -0.000094525 0.000015218 19 1 -0.000209390 -0.000061252 -0.000038103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641998 RMS 0.001909563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005928127 RMS 0.001259440 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= -2.83D-03 DEPred=-2.70D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.4270D+00 6.3761D-01 Trust test= 1.05D+00 RLast= 2.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00951 0.01339 0.01381 0.01502 0.01928 Eigenvalues --- 0.02054 0.02214 0.02940 0.02945 0.02970 Eigenvalues --- 0.02977 0.05079 0.05274 0.05505 0.06941 Eigenvalues --- 0.08360 0.08536 0.10596 0.11257 0.12125 Eigenvalues --- 0.15966 0.15993 0.15996 0.16000 0.16000 Eigenvalues --- 0.16017 0.16261 0.17763 0.21307 0.24971 Eigenvalues --- 0.25016 0.27914 0.28716 0.30764 0.32268 Eigenvalues --- 0.33183 0.33483 0.33786 0.34839 0.35621 Eigenvalues --- 0.35780 0.35898 0.35934 0.36010 0.36080 Eigenvalues --- 0.37824 0.43231 0.51899 0.58315 0.63907 Eigenvalues --- 0.93662 RFO step: Lambda=-5.34667806D-04 EMin= 9.50801418D-03 Quartic linear search produced a step of 0.00244. Iteration 1 RMS(Cart)= 0.00993288 RMS(Int)= 0.00005189 Iteration 2 RMS(Cart)= 0.00006351 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82859 -0.00300 0.00004 -0.00775 -0.00771 2.82088 R2 2.53650 -0.00020 0.00000 0.00073 0.00073 2.53723 R3 2.04614 -0.00005 0.00001 0.00014 0.00014 2.04629 R4 2.86974 -0.00593 0.00012 -0.01505 -0.01493 2.85482 R5 2.08147 0.00072 0.00006 0.00431 0.00437 2.08583 R6 3.55990 -0.00181 -0.00002 -0.00695 -0.00697 3.55293 R7 2.80806 -0.00177 0.00003 -0.00435 -0.00432 2.80374 R8 2.52904 -0.00572 0.00004 -0.00813 -0.00808 2.52096 R9 2.88069 -0.00046 -0.00001 -0.00139 -0.00140 2.87928 R10 2.52239 -0.00195 0.00001 -0.00282 -0.00281 2.51959 R11 2.85784 -0.00059 -0.00003 -0.00137 -0.00140 2.85644 R12 2.10044 -0.00169 -0.00007 -0.00746 -0.00754 2.09290 R13 2.75023 -0.00535 -0.00008 -0.01397 -0.01405 2.73618 R14 2.04239 -0.00049 -0.00001 -0.00161 -0.00162 2.04077 R15 2.04157 -0.00044 0.00000 -0.00114 -0.00114 2.04043 R16 2.04289 -0.00046 0.00000 -0.00120 -0.00119 2.04170 R17 2.04325 -0.00011 0.00000 -0.00030 -0.00030 2.04294 R18 2.04540 -0.00018 0.00000 -0.00048 -0.00048 2.04493 R19 3.22195 -0.00230 -0.00005 -0.00842 -0.00847 3.21349 R20 2.76280 -0.00516 -0.00002 -0.00618 -0.00620 2.75660 A1 2.02498 0.00016 -0.00002 -0.00046 -0.00055 2.02443 A2 2.07055 -0.00014 0.00002 0.00025 0.00030 2.07086 A3 2.18756 -0.00003 0.00000 0.00024 0.00027 2.18784 A4 1.90778 0.00068 0.00006 0.00701 0.00707 1.91485 A5 1.98553 0.00014 0.00001 0.00524 0.00527 1.99080 A6 1.84271 -0.00049 -0.00009 -0.00894 -0.00905 1.83367 A7 1.98328 -0.00069 0.00003 -0.00708 -0.00706 1.97622 A8 1.81402 -0.00001 -0.00002 0.00286 0.00286 1.81689 A9 1.91748 0.00037 -0.00001 0.00042 0.00043 1.91791 A10 1.95518 0.00067 -0.00003 0.00241 0.00235 1.95753 A11 2.14165 -0.00066 0.00004 -0.00169 -0.00165 2.14000 A12 2.18636 -0.00001 -0.00001 -0.00071 -0.00070 2.18565 A13 1.96427 -0.00009 -0.00002 -0.00072 -0.00080 1.96348 A14 2.18684 0.00033 0.00002 0.00190 0.00192 2.18876 A15 2.13204 -0.00024 0.00000 -0.00126 -0.00126 2.13078 A16 1.92131 -0.00116 0.00005 -0.00835 -0.00833 1.91298 A17 1.98953 0.00070 0.00000 0.00392 0.00393 1.99346 A18 1.88531 -0.00011 0.00006 0.00228 0.00237 1.88768 A19 1.99604 0.00047 0.00001 0.00576 0.00580 2.00184 A20 1.85041 0.00044 0.00002 0.00491 0.00493 1.85534 A21 1.80904 -0.00030 -0.00015 -0.00832 -0.00847 1.80057 A22 2.00954 -0.00053 -0.00001 -0.00130 -0.00137 2.00817 A23 2.19523 0.00047 0.00001 0.00225 0.00230 2.19753 A24 2.07753 0.00006 -0.00001 -0.00094 -0.00091 2.07662 A25 2.15734 -0.00016 0.00001 -0.00079 -0.00079 2.15655 A26 2.15596 -0.00027 0.00000 -0.00158 -0.00158 2.15438 A27 1.96982 0.00043 -0.00001 0.00230 0.00228 1.97210 A28 2.15685 -0.00007 0.00000 -0.00039 -0.00039 2.15646 A29 2.15287 -0.00003 0.00001 0.00000 0.00001 2.15288 A30 1.97332 0.00010 -0.00001 0.00046 0.00045 1.97377 A31 1.69712 -0.00003 0.00005 0.00045 0.00046 1.69758 A32 1.85522 0.00044 -0.00007 0.00656 0.00649 1.86172 A33 1.95287 -0.00068 -0.00008 -0.00565 -0.00572 1.94715 A34 2.02153 0.00061 -0.00006 0.00275 0.00267 2.02420 D1 0.90738 -0.00002 -0.00010 -0.01393 -0.01405 0.89333 D2 -3.13834 -0.00028 0.00000 -0.01347 -0.01344 3.13140 D3 -1.03448 -0.00007 -0.00007 -0.01593 -0.01598 -1.05046 D4 -2.22058 0.00008 -0.00007 -0.01576 -0.01585 -2.23643 D5 0.01689 -0.00018 0.00003 -0.01530 -0.01524 0.00164 D6 2.12074 0.00003 -0.00003 -0.01776 -0.01777 2.10297 D7 0.01636 0.00086 0.00010 0.01885 0.01896 0.03532 D8 3.11215 0.00072 0.00006 0.01923 0.01929 3.13144 D9 -3.13991 0.00075 0.00006 0.02082 0.02090 -3.11901 D10 -0.04411 0.00061 0.00002 0.02120 0.02123 -0.02288 D11 -0.92245 -0.00018 0.00007 0.01009 0.01017 -0.91228 D12 2.21799 -0.00001 0.00006 0.01299 0.01306 2.23105 D13 3.12202 -0.00039 -0.00002 0.00278 0.00278 3.12480 D14 -0.02073 -0.00022 -0.00002 0.00568 0.00567 -0.01506 D15 1.03831 -0.00046 -0.00001 0.00419 0.00418 1.04249 D16 -2.10444 -0.00029 -0.00002 0.00709 0.00706 -2.09737 D17 0.90295 0.00062 0.00004 0.01318 0.01320 0.91615 D18 2.91680 0.00000 -0.00005 0.00909 0.00902 2.92582 D19 -1.10443 0.00007 0.00002 0.00777 0.00779 -1.09664 D20 0.90942 -0.00056 -0.00007 0.00368 0.00361 0.91303 D21 3.05075 0.00070 -0.00001 0.01426 0.01426 3.06501 D22 -1.21859 0.00007 -0.00010 0.01017 0.01008 -1.20851 D23 0.06774 -0.00047 -0.00005 -0.01329 -0.01334 0.05440 D24 -3.06570 -0.00005 0.00001 -0.00241 -0.00240 -3.06810 D25 -3.07266 -0.00064 -0.00004 -0.01627 -0.01631 -3.08897 D26 0.07708 -0.00022 0.00001 -0.00539 -0.00537 0.07171 D27 0.00782 -0.00003 -0.00002 -0.00008 -0.00009 0.00772 D28 3.13695 -0.00030 0.00003 -0.00760 -0.00757 3.12938 D29 -3.13509 0.00016 -0.00003 0.00321 0.00318 -3.13191 D30 -0.00595 -0.00011 0.00002 -0.00431 -0.00430 -0.01025 D31 0.82195 0.00031 0.00005 0.01299 0.01301 0.83497 D32 3.09182 0.00052 0.00011 0.01688 0.01698 3.10880 D33 -1.19106 0.00048 -0.00003 0.01031 0.01028 -1.18079 D34 -2.32750 -0.00009 0.00000 0.00251 0.00251 -2.32499 D35 -0.05763 0.00012 0.00006 0.00641 0.00647 -0.05115 D36 1.94267 0.00007 -0.00008 -0.00016 -0.00023 1.94244 D37 3.12060 -0.00002 0.00000 0.00220 0.00220 3.12279 D38 -0.00169 -0.00013 -0.00003 -0.00264 -0.00267 -0.00436 D39 -0.01210 0.00044 0.00006 0.01406 0.01412 0.00202 D40 -3.13439 0.00033 0.00003 0.00923 0.00926 -3.12514 D41 -0.89895 0.00003 -0.00010 -0.01514 -0.01523 -0.91419 D42 2.28513 0.00015 -0.00006 -0.01559 -0.01563 2.26950 D43 3.11785 -0.00030 -0.00015 -0.01803 -0.01817 3.09967 D44 0.01875 -0.00018 -0.00011 -0.01848 -0.01857 0.00018 D45 1.13600 -0.00045 0.00001 -0.01395 -0.01395 1.12205 D46 -1.96310 -0.00032 0.00005 -0.01439 -0.01435 -1.97745 D47 0.97356 -0.00076 0.00007 0.00538 0.00545 0.97901 D48 -1.08550 0.00042 -0.00003 0.01140 0.01139 -1.07411 D49 3.09005 -0.00016 0.00002 0.00662 0.00666 3.09671 D50 0.10771 -0.00037 -0.00002 -0.01217 -0.01220 0.09551 D51 -1.82693 -0.00064 0.00006 -0.01807 -0.01800 -1.84494 Item Value Threshold Converged? Maximum Force 0.005928 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.034177 0.001800 NO RMS Displacement 0.009942 0.001200 NO Predicted change in Energy=-2.696224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065927 -1.777741 0.842597 2 6 0 0.258182 -1.241930 -0.512446 3 6 0 1.202566 -0.069763 -0.384413 4 6 0 0.698569 0.953919 0.563927 5 6 0 -0.606530 0.538163 1.231292 6 6 0 -0.484123 -0.877528 1.746713 7 1 0 2.686316 -0.751193 -1.752717 8 1 0 0.060655 -2.837445 1.025810 9 1 0 0.608157 -2.006908 -1.227042 10 6 0 2.349334 0.006941 -1.061679 11 6 0 1.279929 2.127271 0.814882 12 1 0 -0.991606 1.267913 1.970058 13 1 0 -0.768255 -1.089383 2.766826 14 1 0 0.876894 2.859295 1.500766 15 16 0 -1.343185 -0.474582 -1.130250 16 8 0 -1.642715 0.514450 0.220234 17 8 0 -1.001529 0.315325 -2.308048 18 1 0 3.029082 0.843546 -0.988606 19 1 0 2.198316 2.449431 0.341830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492743 0.000000 3 C 2.455976 1.510705 0.000000 4 C 2.850277 2.484808 1.483673 0.000000 5 C 2.409719 2.637628 2.500581 1.523652 0.000000 6 C 1.342645 2.405744 2.835331 2.480311 1.511563 7 H 3.919732 2.770367 2.130285 3.496481 4.627049 8 H 1.082850 2.225065 3.309495 3.872301 3.447041 9 H 2.188679 1.103776 2.194511 3.461537 3.741157 10 C 3.555959 2.496849 1.334035 2.502875 3.778498 11 C 4.130523 3.762616 2.504247 1.333309 2.501478 12 H 3.376989 3.744877 3.485298 2.220921 1.107517 13 H 2.160961 3.439544 3.854097 3.343564 2.243418 14 H 4.777468 4.610409 3.498477 2.130710 2.767818 15 S 2.687330 1.880128 2.683468 3.013239 2.673049 16 O 2.850919 2.689814 2.966906 2.406838 1.447922 17 O 3.896517 2.690001 2.950712 3.397996 3.568278 18 H 4.450116 3.500546 2.129634 2.802468 4.270700 19 H 4.821468 4.256766 2.804511 2.129583 3.508740 6 7 8 9 10 6 C 0.000000 7 H 4.723733 0.000000 8 H 2.158185 4.355084 0.000000 9 H 3.363301 2.484331 2.462700 0.000000 10 C 4.086297 1.079748 4.205495 2.667326 0.000000 11 C 3.606800 4.105611 5.116593 4.659632 3.026699 12 H 2.215928 5.609184 4.341984 4.848210 4.684374 13 H 1.079927 5.698657 2.602681 4.322885 5.057542 14 H 3.984558 5.186018 5.774485 5.585078 4.107326 15 S 3.029401 4.086669 3.493206 2.482968 3.724414 16 O 2.368561 4.922895 3.845209 3.676722 4.223425 17 O 4.258133 3.878925 4.709863 3.025299 3.588429 18 H 4.773538 1.801262 5.139953 3.747374 1.080419 19 H 4.498648 3.856068 5.743560 4.984869 2.821064 11 12 13 14 15 11 C 0.000000 12 H 2.689386 0.000000 13 H 4.283924 2.498313 0.000000 14 H 1.081080 2.498805 4.461107 0.000000 15 S 4.175393 3.573766 3.986944 4.792258 0.000000 16 O 3.390670 2.013339 3.134022 3.672396 1.700503 17 O 4.270936 4.382889 5.270860 4.950487 1.458729 18 H 2.821357 5.009961 5.679722 3.859032 4.568834 19 H 1.082128 3.771302 5.215779 1.804793 4.822769 16 17 18 19 16 O 0.000000 17 O 2.615909 0.000000 18 H 4.836867 4.273847 0.000000 19 H 4.302611 4.670682 2.244793 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406455 0.957042 1.714776 2 6 0 -0.436490 -0.431237 1.166996 3 6 0 0.903593 -0.766927 0.555671 4 6 0 1.344890 0.257676 -0.422456 5 6 0 0.377494 1.431255 -0.513966 6 6 0 0.029183 1.911057 0.876463 7 1 0 1.234271 -2.600536 1.588456 8 1 0 -0.719150 1.117973 2.738928 9 1 0 -0.789828 -1.191028 1.885461 10 6 0 1.585542 -1.867245 0.877998 11 6 0 2.444728 0.186301 -1.172772 12 1 0 0.696243 2.229342 -1.212572 13 1 0 0.107603 2.964368 1.101474 14 1 0 2.729378 0.943963 -1.889469 15 16 0 -1.603946 -0.350663 -0.304546 16 8 0 -0.857206 0.953520 -1.100281 17 8 0 -1.433707 -1.597418 -1.042457 18 1 0 2.539335 -2.125826 0.441284 19 1 0 3.137688 -0.643997 -1.135184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3447565 1.1233056 0.9829782 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0151520139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001826 0.001069 0.004820 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322471823235E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297522 -0.000053202 -0.000193670 2 6 -0.000003946 0.000486005 0.000431142 3 6 -0.001237179 -0.000967064 0.000193869 4 6 0.001109447 0.000334462 -0.000328264 5 6 -0.002829336 0.001256989 -0.000033325 6 6 -0.000183983 -0.001309356 0.000714067 7 1 0.000161312 -0.000079527 -0.000034737 8 1 -0.000384205 -0.000088567 0.000045732 9 1 0.000257897 -0.000060508 -0.000149671 10 6 0.000966006 0.000248648 -0.000853356 11 6 0.000226897 0.000229841 0.000290508 12 1 -0.000107794 0.000348172 0.000643589 13 1 0.000625858 0.000074394 0.000118014 14 1 0.000028278 0.000035506 0.000067729 15 16 -0.000018876 0.000567855 -0.002378215 16 8 0.001626617 -0.000182315 -0.000295078 17 8 -0.000696512 -0.000990674 0.001786878 18 1 0.000140780 0.000096048 -0.000024921 19 1 0.000021217 0.000053294 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829336 RMS 0.000760276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142337 RMS 0.000393250 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 3 4 5 DE= -2.97D-04 DEPred=-2.70D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 1.4270D+00 2.8677D-01 Trust test= 1.10D+00 RLast= 9.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00883 0.01300 0.01392 0.01505 0.01659 Eigenvalues --- 0.02051 0.02215 0.02935 0.02945 0.02969 Eigenvalues --- 0.02985 0.05048 0.05331 0.05545 0.06882 Eigenvalues --- 0.08327 0.08534 0.10801 0.11606 0.12091 Eigenvalues --- 0.15908 0.15980 0.15996 0.16000 0.16000 Eigenvalues --- 0.16006 0.16242 0.18073 0.21372 0.24867 Eigenvalues --- 0.25015 0.27468 0.28728 0.30036 0.32082 Eigenvalues --- 0.33125 0.33471 0.34450 0.35035 0.35614 Eigenvalues --- 0.35780 0.35898 0.35933 0.36010 0.36102 Eigenvalues --- 0.39578 0.43883 0.51960 0.58316 0.69777 Eigenvalues --- 0.90460 RFO step: Lambda=-1.05956548D-04 EMin= 8.83183696D-03 Quartic linear search produced a step of 0.11829. Iteration 1 RMS(Cart)= 0.01108280 RMS(Int)= 0.00004048 Iteration 2 RMS(Cart)= 0.00005693 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82088 0.00033 -0.00091 0.00058 -0.00033 2.82055 R2 2.53723 0.00026 0.00009 0.00063 0.00074 2.53797 R3 2.04629 0.00005 0.00002 0.00028 0.00030 2.04659 R4 2.85482 -0.00006 -0.00177 -0.00001 -0.00178 2.85304 R5 2.08583 0.00022 0.00052 0.00168 0.00219 2.08803 R6 3.55293 0.00038 -0.00082 -0.00081 -0.00164 3.55129 R7 2.80374 0.00068 -0.00051 0.00253 0.00200 2.80573 R8 2.52096 0.00157 -0.00096 0.00294 0.00199 2.52295 R9 2.87928 0.00136 -0.00017 0.00449 0.00431 2.88360 R10 2.51959 0.00047 -0.00033 0.00083 0.00050 2.52009 R11 2.85644 0.00129 -0.00017 0.00395 0.00380 2.86024 R12 2.09290 0.00070 -0.00089 0.00084 -0.00005 2.09285 R13 2.73618 -0.00053 -0.00166 -0.00235 -0.00401 2.73217 R14 2.04077 -0.00007 -0.00019 -0.00047 -0.00066 2.04011 R15 2.04043 0.00013 -0.00013 0.00036 0.00022 2.04065 R16 2.04170 0.00016 -0.00014 0.00046 0.00032 2.04201 R17 2.04294 0.00006 -0.00004 0.00017 0.00013 2.04308 R18 2.04493 0.00003 -0.00006 0.00010 0.00004 2.04497 R19 3.21349 0.00029 -0.00100 -0.00051 -0.00151 3.21198 R20 2.75660 -0.00214 -0.00073 -0.00346 -0.00419 2.75241 A1 2.02443 0.00026 -0.00007 0.00108 0.00098 2.02541 A2 2.07086 0.00002 0.00004 0.00063 0.00068 2.07154 A3 2.18784 -0.00028 0.00003 -0.00168 -0.00164 2.18620 A4 1.91485 0.00007 0.00084 0.00277 0.00360 1.91845 A5 1.99080 0.00000 0.00062 0.00052 0.00115 1.99196 A6 1.83367 0.00005 -0.00107 -0.00146 -0.00254 1.83113 A7 1.97622 -0.00020 -0.00084 -0.00228 -0.00312 1.97310 A8 1.81689 0.00017 0.00034 0.00148 0.00181 1.81870 A9 1.91791 -0.00006 0.00005 -0.00093 -0.00087 1.91703 A10 1.95753 0.00014 0.00028 0.00087 0.00110 1.95863 A11 2.14000 0.00008 -0.00019 0.00050 0.00033 2.14033 A12 2.18565 -0.00022 -0.00008 -0.00137 -0.00143 2.18422 A13 1.96348 -0.00018 -0.00009 -0.00065 -0.00080 1.96268 A14 2.18876 0.00023 0.00023 0.00122 0.00147 2.19023 A15 2.13078 -0.00005 -0.00015 -0.00058 -0.00071 2.13008 A16 1.91298 -0.00029 -0.00098 -0.00535 -0.00635 1.90663 A17 1.99346 0.00011 0.00046 0.00115 0.00162 1.99508 A18 1.88768 -0.00028 0.00028 -0.00135 -0.00105 1.88662 A19 2.00184 0.00004 0.00069 0.00039 0.00109 2.00293 A20 1.85534 -0.00006 0.00058 0.00194 0.00250 1.85784 A21 1.80057 0.00050 -0.00100 0.00386 0.00286 1.80343 A22 2.00817 -0.00023 -0.00016 -0.00072 -0.00092 2.00725 A23 2.19753 0.00006 0.00027 0.00041 0.00069 2.19822 A24 2.07662 0.00017 -0.00011 0.00062 0.00052 2.07713 A25 2.15655 0.00009 -0.00009 0.00069 0.00060 2.15715 A26 2.15438 0.00002 -0.00019 0.00008 -0.00011 2.15427 A27 1.97210 -0.00011 0.00027 -0.00072 -0.00046 1.97165 A28 2.15646 0.00001 -0.00005 0.00005 0.00000 2.15646 A29 2.15288 0.00004 0.00000 0.00035 0.00035 2.15323 A30 1.97377 -0.00005 0.00005 -0.00038 -0.00032 1.97345 A31 1.69758 -0.00038 0.00005 -0.00414 -0.00412 1.69346 A32 1.86172 0.00028 0.00077 0.00258 0.00334 1.86505 A33 1.94715 -0.00013 -0.00068 -0.00261 -0.00326 1.94389 A34 2.02420 0.00079 0.00032 0.00779 0.00807 2.03227 D1 0.89333 0.00016 -0.00166 -0.00403 -0.00571 0.88763 D2 3.13140 -0.00005 -0.00159 -0.00436 -0.00595 3.12545 D3 -1.05046 -0.00009 -0.00189 -0.00620 -0.00808 -1.05854 D4 -2.23643 0.00009 -0.00187 -0.00702 -0.00890 -2.24533 D5 0.00164 -0.00012 -0.00180 -0.00734 -0.00914 -0.00750 D6 2.10297 -0.00016 -0.00210 -0.00918 -0.01128 2.09169 D7 0.03532 0.00011 0.00224 0.00414 0.00639 0.04171 D8 3.13144 0.00015 0.00228 0.01238 0.01467 -3.13707 D9 -3.11901 0.00019 0.00247 0.00737 0.00984 -3.10917 D10 -0.02288 0.00023 0.00251 0.01562 0.01813 -0.00476 D11 -0.91228 -0.00007 0.00120 0.01044 0.01164 -0.90063 D12 2.23105 -0.00006 0.00154 0.01015 0.01169 2.24274 D13 3.12480 0.00003 0.00033 0.00925 0.00958 3.13438 D14 -0.01506 0.00004 0.00067 0.00896 0.00963 -0.00543 D15 1.04249 0.00010 0.00049 0.01065 0.01114 1.05363 D16 -2.09737 0.00012 0.00084 0.01036 0.01119 -2.08618 D17 0.91615 0.00017 0.00156 0.00812 0.00965 0.92580 D18 2.92582 -0.00005 0.00107 0.00441 0.00545 2.93127 D19 -1.09664 -0.00001 0.00092 0.00501 0.00592 -1.09072 D20 0.91303 -0.00022 0.00043 0.00130 0.00172 0.91475 D21 3.06501 0.00016 0.00169 0.00733 0.00901 3.07401 D22 -1.20851 -0.00005 0.00119 0.00362 0.00481 -1.20370 D23 0.05440 -0.00012 -0.00158 -0.01492 -0.01650 0.03790 D24 -3.06810 -0.00008 -0.00028 -0.01419 -0.01447 -3.08257 D25 -3.08897 -0.00013 -0.00193 -0.01462 -0.01655 -3.10552 D26 0.07171 -0.00009 -0.00064 -0.01389 -0.01452 0.05719 D27 0.00772 -0.00008 -0.00001 -0.00290 -0.00291 0.00481 D28 3.12938 0.00000 -0.00090 0.00034 -0.00056 3.12883 D29 -3.13191 -0.00007 0.00038 -0.00323 -0.00286 -3.13476 D30 -0.01025 0.00001 -0.00051 0.00001 -0.00050 -0.01075 D31 0.83497 0.00011 0.00154 0.01249 0.01402 0.84899 D32 3.10880 0.00000 0.00201 0.00924 0.01124 3.12005 D33 -1.18079 0.00049 0.00122 0.01378 0.01500 -1.16578 D34 -2.32499 0.00007 0.00030 0.01181 0.01210 -2.31289 D35 -0.05115 -0.00004 0.00077 0.00856 0.00932 -0.04183 D36 1.94244 0.00046 -0.00003 0.01310 0.01308 1.95553 D37 3.12279 0.00002 0.00026 0.00220 0.00245 3.12525 D38 -0.00436 -0.00001 -0.00032 0.00018 -0.00014 -0.00450 D39 0.00202 0.00007 0.00167 0.00299 0.00466 0.00668 D40 -3.12514 0.00003 0.00110 0.00097 0.00206 -3.12307 D41 -0.91419 -0.00005 -0.00180 -0.00657 -0.00836 -0.92255 D42 2.26950 -0.00009 -0.00185 -0.01420 -0.01604 2.25346 D43 3.09967 0.00002 -0.00215 -0.00369 -0.00583 3.09384 D44 0.00018 -0.00002 -0.00220 -0.01131 -0.01351 -0.01333 D45 1.12205 -0.00057 -0.00165 -0.00980 -0.01146 1.11060 D46 -1.97745 -0.00060 -0.00170 -0.01743 -0.01913 -1.99658 D47 0.97901 -0.00011 0.00064 0.00582 0.00646 0.98548 D48 -1.07411 0.00040 0.00135 0.01172 0.01309 -1.06101 D49 3.09671 0.00015 0.00079 0.00854 0.00934 3.10605 D50 0.09551 -0.00021 -0.00144 -0.01096 -0.01243 0.08308 D51 -1.84494 -0.00030 -0.00213 -0.01112 -0.01327 -1.85821 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.037253 0.001800 NO RMS Displacement 0.011084 0.001200 NO Predicted change in Energy=-5.719940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068301 -1.775335 0.845487 2 6 0 0.260728 -1.242945 -0.509529 3 6 0 1.201170 -0.068315 -0.386227 4 6 0 0.700831 0.953882 0.567292 5 6 0 -0.612227 0.542416 1.226873 6 6 0 -0.486553 -0.873022 1.748064 7 1 0 2.681218 -0.742796 -1.764115 8 1 0 0.051787 -2.835597 1.030775 9 1 0 0.616553 -2.009128 -1.221737 10 6 0 2.344065 0.013912 -1.071416 11 6 0 1.287805 2.122614 0.827960 12 1 0 -1.002574 1.274043 1.960961 13 1 0 -0.761602 -1.080585 2.771176 14 1 0 0.887508 2.851434 1.518951 15 16 0 -1.342150 -0.486723 -1.134453 16 8 0 -1.637162 0.513784 0.207544 17 8 0 -1.007452 0.295612 -2.316549 18 1 0 3.020868 0.853407 -1.001755 19 1 0 2.209618 2.443122 0.360434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492571 0.000000 3 C 2.458168 1.509765 0.000000 4 C 2.849136 2.485816 1.484730 0.000000 5 C 2.411075 2.639064 2.502697 1.525933 0.000000 6 C 1.343036 2.406657 2.837456 2.478241 1.513572 7 H 3.928870 2.771806 2.131676 3.498015 4.630828 8 H 1.083009 2.225473 3.314638 3.872495 3.448238 9 H 2.190228 1.104938 2.192397 3.462247 3.743791 10 C 3.563066 2.497139 1.335087 2.503823 3.781682 11 C 4.127146 3.764406 2.506377 1.333575 2.503253 12 H 3.378735 3.746262 3.488223 2.224051 1.107489 13 H 2.161393 3.440137 3.853097 3.336894 2.245287 14 H 4.772223 4.612107 3.500432 2.131011 2.768768 15 S 2.683910 1.879260 2.683912 3.024078 2.677270 16 O 2.847518 2.683705 2.957622 2.406099 1.445802 17 O 3.894778 2.690866 2.955774 3.415858 3.573927 18 H 4.457079 3.500765 2.130669 2.802602 4.273510 19 H 4.818669 4.259355 2.807452 2.130039 3.510871 6 7 8 9 10 6 C 0.000000 7 H 4.731504 0.000000 8 H 2.157779 4.370942 0.000000 9 H 3.365605 2.482058 2.464918 0.000000 10 C 4.092496 1.079866 4.218228 2.664505 0.000000 11 C 3.601218 4.107436 5.113974 4.660807 3.028191 12 H 2.218443 5.613747 4.343508 4.850809 4.688628 13 H 1.079580 5.704031 2.602050 4.324911 5.060495 14 H 3.976445 5.187910 5.768801 5.586578 4.108904 15 S 3.031530 4.080385 3.485467 2.482308 3.720591 16 O 2.370724 4.910685 3.840391 3.672486 4.211387 17 O 4.261235 3.871662 4.704363 3.024538 3.586416 18 H 4.779546 1.801227 5.153190 3.744760 1.080586 19 H 4.493514 3.858263 5.741992 4.986346 2.823001 11 12 13 14 15 11 C 0.000000 12 H 2.692508 0.000000 13 H 4.270437 2.501757 0.000000 14 H 1.081150 2.501189 4.443917 0.000000 15 S 4.192418 3.577316 3.992949 4.811987 0.000000 16 O 3.395391 2.013744 3.143378 3.682167 1.699706 17 O 4.300474 4.387988 5.276297 4.983389 1.456511 18 H 2.821747 5.014250 5.681761 3.859702 4.566124 19 H 1.082149 3.774468 5.201570 1.804676 4.840841 16 17 18 19 16 O 0.000000 17 O 2.610589 0.000000 18 H 4.824416 4.274013 0.000000 19 H 4.306209 4.703996 2.245191 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393591 0.964487 1.710938 2 6 0 -0.443745 -0.423486 1.164327 3 6 0 0.888693 -0.783873 0.552672 4 6 0 1.356285 0.238543 -0.417094 5 6 0 0.402742 1.425608 -0.517627 6 6 0 0.062514 1.911449 0.874890 7 1 0 1.179070 -2.633225 1.572291 8 1 0 -0.711976 1.132867 2.732303 9 1 0 -0.808322 -1.179203 1.883259 10 6 0 1.545996 -1.902700 0.866734 11 6 0 2.463927 0.156231 -1.155183 12 1 0 0.733165 2.217828 -1.217442 13 1 0 0.169057 2.961090 1.103793 14 1 0 2.767581 0.914237 -1.863777 15 16 0 -1.612960 -0.323354 -0.303504 16 8 0 -0.834686 0.959364 -1.102204 17 8 0 -1.472644 -1.571341 -1.041247 18 1 0 2.494402 -2.178888 0.428657 19 1 0 3.146104 -0.682776 -1.113360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3484407 1.1214347 0.9787725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9434771272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000643 0.001008 0.008850 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323186761088E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125103 0.000198111 0.000335285 2 6 -0.000084631 -0.000326129 -0.000370876 3 6 -0.000123728 -0.000015891 0.000447438 4 6 0.000355865 0.000435026 -0.000526374 5 6 -0.000431990 -0.000062608 -0.000317336 6 6 0.000015367 -0.000561733 -0.000035453 7 1 0.000000976 0.000012670 -0.000004327 8 1 -0.000067697 0.000019037 0.000031541 9 1 0.000063228 0.000043854 0.000312052 10 6 0.000015011 0.000131586 -0.000090722 11 6 0.000124687 -0.000358801 0.000286937 12 1 -0.000099122 0.000215447 0.000377453 13 1 0.000213600 0.000021771 0.000034770 14 1 -0.000014251 0.000003831 -0.000053539 15 16 0.000067320 -0.000058040 -0.000812305 16 8 0.000086492 0.000420614 0.000223699 17 8 -0.000223278 -0.000148766 0.000165725 18 1 -0.000008078 0.000041265 -0.000030018 19 1 -0.000014877 -0.000011244 0.000026050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812305 RMS 0.000246079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531743 RMS 0.000131472 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 3 4 5 6 DE= -7.15D-05 DEPred=-5.72D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 1.4270D+00 2.3270D-01 Trust test= 1.25D+00 RLast= 7.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00607 0.01258 0.01387 0.01494 0.01772 Eigenvalues --- 0.02062 0.02232 0.02945 0.02956 0.02968 Eigenvalues --- 0.02995 0.05118 0.05358 0.05520 0.06948 Eigenvalues --- 0.08304 0.08536 0.10562 0.11668 0.12316 Eigenvalues --- 0.15917 0.15986 0.15996 0.16000 0.16000 Eigenvalues --- 0.16011 0.16287 0.18085 0.21419 0.24748 Eigenvalues --- 0.25026 0.27443 0.28751 0.31420 0.32059 Eigenvalues --- 0.33110 0.33677 0.34438 0.34845 0.35610 Eigenvalues --- 0.35782 0.35900 0.35948 0.36021 0.36111 Eigenvalues --- 0.39036 0.44599 0.52074 0.58381 0.71301 Eigenvalues --- 0.90867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.31007375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35920 -0.35920 Iteration 1 RMS(Cart)= 0.01178942 RMS(Int)= 0.00003616 Iteration 2 RMS(Cart)= 0.00005976 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 0.00014 -0.00012 0.00002 -0.00009 2.82046 R2 2.53797 -0.00030 0.00027 -0.00090 -0.00062 2.53735 R3 2.04659 -0.00002 0.00011 -0.00007 0.00004 2.04663 R4 2.85304 0.00016 -0.00064 0.00045 -0.00020 2.85285 R5 2.08803 -0.00021 0.00079 -0.00057 0.00022 2.08824 R6 3.55129 0.00030 -0.00059 0.00021 -0.00038 3.55091 R7 2.80573 -0.00022 0.00072 -0.00138 -0.00067 2.80506 R8 2.52295 0.00008 0.00071 -0.00060 0.00012 2.52307 R9 2.88360 0.00028 0.00155 -0.00004 0.00151 2.88510 R10 2.52009 -0.00023 0.00018 -0.00078 -0.00060 2.51949 R11 2.86024 0.00037 0.00136 0.00017 0.00154 2.86178 R12 2.09285 0.00043 -0.00002 0.00058 0.00056 2.09342 R13 2.73217 0.00004 -0.00144 -0.00067 -0.00211 2.73006 R14 2.04011 -0.00003 -0.00024 -0.00019 -0.00042 2.03969 R15 2.04065 -0.00001 0.00008 -0.00013 -0.00005 2.04060 R16 2.04201 0.00003 0.00011 -0.00004 0.00008 2.04209 R17 2.04308 -0.00003 0.00005 -0.00014 -0.00009 2.04299 R18 2.04497 -0.00003 0.00001 -0.00014 -0.00012 2.04484 R19 3.21198 0.00053 -0.00054 0.00125 0.00071 3.21269 R20 2.75241 -0.00027 -0.00151 -0.00047 -0.00197 2.75043 A1 2.02541 0.00007 0.00035 0.00022 0.00056 2.02597 A2 2.07154 0.00002 0.00025 0.00018 0.00043 2.07197 A3 2.18620 -0.00009 -0.00059 -0.00039 -0.00098 2.18522 A4 1.91845 -0.00018 0.00129 -0.00029 0.00099 1.91944 A5 1.99196 -0.00006 0.00041 -0.00143 -0.00100 1.99095 A6 1.83113 0.00018 -0.00091 0.00023 -0.00068 1.83045 A7 1.97310 0.00006 -0.00112 0.00007 -0.00104 1.97206 A8 1.81870 -0.00001 0.00065 -0.00061 0.00004 1.81874 A9 1.91703 0.00002 -0.00031 0.00217 0.00186 1.91889 A10 1.95863 0.00015 0.00039 0.00098 0.00133 1.95996 A11 2.14033 0.00008 0.00012 0.00025 0.00039 2.14072 A12 2.18422 -0.00023 -0.00051 -0.00124 -0.00173 2.18249 A13 1.96268 -0.00007 -0.00029 -0.00052 -0.00085 1.96183 A14 2.19023 0.00005 0.00053 0.00045 0.00100 2.19123 A15 2.13008 0.00001 -0.00025 0.00019 -0.00005 2.13003 A16 1.90663 -0.00017 -0.00228 -0.00181 -0.00411 1.90253 A17 1.99508 0.00003 0.00058 -0.00009 0.00048 1.99556 A18 1.88662 0.00003 -0.00038 0.00089 0.00052 1.88714 A19 2.00293 -0.00003 0.00039 -0.00100 -0.00060 2.00232 A20 1.85784 0.00012 0.00090 0.00216 0.00304 1.86088 A21 1.80343 0.00006 0.00103 0.00036 0.00139 1.80482 A22 2.00725 0.00003 -0.00033 -0.00002 -0.00037 2.00688 A23 2.19822 -0.00004 0.00025 0.00010 0.00034 2.19856 A24 2.07713 0.00001 0.00019 0.00008 0.00026 2.07739 A25 2.15715 0.00001 0.00021 -0.00001 0.00020 2.15735 A26 2.15427 -0.00001 -0.00004 -0.00018 -0.00022 2.15405 A27 1.97165 0.00000 -0.00016 0.00016 0.00000 1.97164 A28 2.15646 0.00000 0.00000 -0.00005 -0.00005 2.15641 A29 2.15323 0.00000 0.00013 0.00001 0.00014 2.15336 A30 1.97345 0.00000 -0.00012 0.00003 -0.00009 1.97336 A31 1.69346 -0.00016 -0.00148 -0.00013 -0.00164 1.69182 A32 1.86505 0.00023 0.00120 0.00097 0.00217 1.86722 A33 1.94389 0.00003 -0.00117 0.00053 -0.00062 1.94327 A34 2.03227 0.00003 0.00290 -0.00014 0.00273 2.03500 D1 0.88763 0.00004 -0.00205 0.00049 -0.00156 0.88606 D2 3.12545 -0.00007 -0.00214 -0.00082 -0.00296 3.12250 D3 -1.05854 0.00004 -0.00290 0.00120 -0.00170 -1.06023 D4 -2.24533 0.00003 -0.00320 -0.00027 -0.00347 -2.24880 D5 -0.00750 -0.00009 -0.00328 -0.00158 -0.00487 -0.01237 D6 2.09169 0.00002 -0.00405 0.00044 -0.00361 2.08809 D7 0.04171 -0.00003 0.00230 -0.00208 0.00022 0.04193 D8 -3.13707 0.00005 0.00527 0.00321 0.00849 -3.12858 D9 -3.10917 -0.00001 0.00354 -0.00125 0.00228 -3.10688 D10 -0.00476 0.00006 0.00651 0.00403 0.01055 0.00579 D11 -0.90063 -0.00003 0.00418 0.00468 0.00887 -0.89177 D12 2.24274 -0.00003 0.00420 0.00808 0.01229 2.25503 D13 3.13438 0.00015 0.00344 0.00680 0.01024 -3.13857 D14 -0.00543 0.00015 0.00346 0.01020 0.01366 0.00823 D15 1.05363 0.00010 0.00400 0.00453 0.00852 1.06215 D16 -2.08618 0.00009 0.00402 0.00793 0.01195 -2.07424 D17 0.92580 -0.00007 0.00346 0.00247 0.00592 0.93171 D18 2.93127 -0.00003 0.00196 0.00326 0.00520 2.93647 D19 -1.09072 0.00006 0.00213 0.00295 0.00508 -1.08565 D20 0.91475 0.00009 0.00062 0.00374 0.00436 0.91911 D21 3.07401 -0.00002 0.00324 0.00210 0.00533 3.07934 D22 -1.20370 0.00001 0.00173 0.00289 0.00461 -1.19908 D23 0.03790 -0.00005 -0.00593 -0.00745 -0.01338 0.02452 D24 -3.08257 -0.00017 -0.00520 -0.01408 -0.01929 -3.10186 D25 -3.10552 -0.00005 -0.00594 -0.01095 -0.01690 -3.12242 D26 0.05719 -0.00017 -0.00522 -0.01759 -0.02280 0.03438 D27 0.00481 0.00001 -0.00105 -0.00116 -0.00221 0.00261 D28 3.12883 -0.00004 -0.00020 -0.00384 -0.00404 3.12479 D29 -3.13476 0.00000 -0.00103 0.00269 0.00166 -3.13310 D30 -0.01075 -0.00004 -0.00018 0.00001 -0.00018 -0.01092 D31 0.84899 0.00007 0.00504 0.00608 0.01111 0.86009 D32 3.12005 -0.00010 0.00404 0.00302 0.00706 3.12711 D33 -1.16578 0.00000 0.00539 0.00399 0.00939 -1.15639 D34 -2.31289 0.00019 0.00435 0.01245 0.01679 -2.29610 D35 -0.04183 0.00001 0.00335 0.00940 0.01274 -0.02908 D36 1.95553 0.00012 0.00470 0.01037 0.01507 1.97060 D37 3.12525 0.00002 0.00088 0.00204 0.00292 3.12817 D38 -0.00450 0.00005 -0.00005 0.00313 0.00308 -0.00142 D39 0.00668 -0.00011 0.00167 -0.00519 -0.00352 0.00316 D40 -3.12307 -0.00008 0.00074 -0.00409 -0.00335 -3.12642 D41 -0.92255 -0.00007 -0.00300 -0.00096 -0.00396 -0.92651 D42 2.25346 -0.00014 -0.00576 -0.00586 -0.01161 2.24185 D43 3.09384 0.00007 -0.00210 0.00162 -0.00048 3.09336 D44 -0.01333 0.00000 -0.00485 -0.00327 -0.00813 -0.02146 D45 1.11060 -0.00006 -0.00412 0.00033 -0.00379 1.10681 D46 -1.99658 -0.00013 -0.00687 -0.00456 -0.01144 -2.00802 D47 0.98548 0.00001 0.00232 0.00398 0.00630 0.99178 D48 -1.06101 0.00014 0.00470 0.00452 0.00924 -1.05177 D49 3.10605 0.00009 0.00335 0.00449 0.00785 3.11390 D50 0.08308 -0.00001 -0.00446 -0.00507 -0.00954 0.07353 D51 -1.85821 -0.00021 -0.00477 -0.00624 -0.01101 -1.86922 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.041026 0.001800 NO RMS Displacement 0.011790 0.001200 NO Predicted change in Energy=-1.703779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068479 -1.772396 0.849488 2 6 0 0.262796 -1.244899 -0.506841 3 6 0 1.199433 -0.066961 -0.387475 4 6 0 0.701581 0.953860 0.568263 5 6 0 -0.617121 0.546060 1.220666 6 6 0 -0.490060 -0.867911 1.747842 7 1 0 2.673519 -0.732178 -1.776440 8 1 0 0.050909 -2.831986 1.039151 9 1 0 0.624089 -2.013715 -1.213615 10 6 0 2.337051 0.021988 -1.080684 11 6 0 1.296660 2.115187 0.841723 12 1 0 -1.010835 1.279457 1.951633 13 1 0 -0.759985 -1.070851 2.773008 14 1 0 0.898430 2.841699 1.536254 15 16 0 -1.340982 -0.496665 -1.138434 16 8 0 -1.634896 0.515080 0.195832 17 8 0 -1.010574 0.276248 -2.326634 18 1 0 3.008883 0.865925 -1.016145 19 1 0 2.223711 2.431837 0.382144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492523 0.000000 3 C 2.458900 1.509661 0.000000 4 C 2.846849 2.486548 1.484374 0.000000 5 C 2.411227 2.639331 2.502355 1.526730 0.000000 6 C 1.342707 2.406764 2.838220 2.475937 1.514389 7 H 3.936509 2.772426 2.131822 3.496984 4.630858 8 H 1.083032 2.225721 3.316585 3.870109 3.448247 9 H 2.189585 1.105051 2.191662 3.462311 3.744165 10 C 3.568186 2.497365 1.335149 2.502433 3.781269 11 C 4.120311 3.765326 2.506421 1.333259 2.503660 12 H 3.378840 3.746813 3.488488 2.225330 1.107788 13 H 2.161082 3.440028 3.851723 3.331146 2.246014 14 H 4.764077 4.612869 3.500234 2.130656 2.768836 15 S 2.683018 1.879061 2.683709 3.031319 2.678918 16 O 2.848416 2.681886 2.951685 2.406316 1.444683 17 O 3.895155 2.692026 2.960112 3.430897 3.579237 18 H 4.462228 3.500851 2.130636 2.800308 4.272416 19 H 4.811249 4.260736 2.808104 2.129774 3.511354 6 7 8 9 10 6 C 0.000000 7 H 4.737850 0.000000 8 H 2.156961 4.383473 0.000000 9 H 3.365178 2.481789 2.464358 0.000000 10 C 4.096955 1.079840 4.226738 2.663831 0.000000 11 C 3.593368 4.105850 5.105428 4.660965 3.026474 12 H 2.218992 5.614237 4.343257 4.851469 4.688764 13 H 1.079356 5.709740 2.601040 4.324098 5.063287 14 H 3.966596 5.186278 5.758134 5.586778 4.107160 15 S 3.031910 4.071700 3.483240 2.483666 3.714870 16 O 2.373194 4.899791 3.841351 3.672105 4.201070 17 O 4.263964 3.859039 4.702804 3.025700 3.581009 18 H 4.784184 1.801235 5.162209 3.744137 1.080626 19 H 4.485312 3.856527 5.732414 4.986800 2.821362 11 12 13 14 15 11 C 0.000000 12 H 2.693487 0.000000 13 H 4.255642 2.502305 0.000000 14 H 1.081102 2.501686 4.425828 0.000000 15 S 4.207130 3.579402 3.995826 4.828416 0.000000 16 O 3.401696 2.014091 3.149998 3.691562 1.700082 17 O 4.329377 4.394314 5.280513 5.014753 1.455467 18 H 2.818517 5.013665 5.684465 3.856480 4.559927 19 H 1.082084 3.775389 5.185316 1.804529 4.857502 16 17 18 19 16 O 0.000000 17 O 2.609531 0.000000 18 H 4.812137 4.268622 0.000000 19 H 4.312484 4.737578 2.241381 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376089 0.973010 1.708077 2 6 0 -0.449608 -0.414785 1.163793 3 6 0 0.874859 -0.798623 0.549357 4 6 0 1.364326 0.218436 -0.414685 5 6 0 0.425608 1.417678 -0.522073 6 6 0 0.094669 1.911254 0.870851 7 1 0 1.126246 -2.662262 1.553510 8 1 0 -0.692380 1.149045 2.728827 9 1 0 -0.823355 -1.163007 1.886023 10 6 0 1.507881 -1.934206 0.853265 11 6 0 2.480480 0.126837 -1.138141 12 1 0 0.767998 2.204107 -1.223138 13 1 0 0.225501 2.957752 1.100490 14 1 0 2.800717 0.883246 -1.841046 15 16 0 -1.620669 -0.297105 -0.301007 16 8 0 -0.816018 0.965653 -1.106151 17 8 0 -1.510124 -1.548875 -1.035332 18 1 0 2.448503 -2.228245 0.409956 19 1 0 3.153854 -0.718793 -1.089319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3522787 1.1202390 0.9750937 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9042890791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000176 0.000336 0.008410 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323416474265E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007433 -0.000108464 0.000192920 2 6 0.000046374 -0.000436041 -0.000428542 3 6 -0.000043382 0.000101361 0.000175123 4 6 -0.000177212 0.000105275 -0.000135215 5 6 0.000269538 -0.000331982 -0.000210236 6 6 0.000106345 0.000114380 0.000030839 7 1 0.000021977 -0.000018826 0.000013131 8 1 0.000083571 0.000000466 -0.000004969 9 1 -0.000049870 0.000083920 0.000258618 10 6 0.000000117 0.000060055 -0.000203432 11 6 0.000195393 -0.000016073 0.000273025 12 1 -0.000106411 0.000129901 0.000135009 13 1 -0.000089073 -0.000011061 0.000034023 14 1 -0.000021123 0.000038030 -0.000053100 15 16 0.000064284 -0.000436785 -0.000005113 16 8 -0.000376977 0.000467403 0.000364484 17 8 0.000038152 0.000250481 -0.000469430 18 1 0.000026558 0.000003012 0.000005149 19 1 0.000019173 0.000004949 0.000027717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469430 RMS 0.000190039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531240 RMS 0.000103274 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 3 4 5 6 7 DE= -2.30D-05 DEPred=-1.70D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 1.4270D+00 1.9753D-01 Trust test= 1.35D+00 RLast= 6.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00357 0.01247 0.01374 0.01488 0.01953 Eigenvalues --- 0.02089 0.02232 0.02945 0.02958 0.02967 Eigenvalues --- 0.03016 0.05065 0.05304 0.05520 0.06944 Eigenvalues --- 0.08320 0.08478 0.10706 0.11943 0.12945 Eigenvalues --- 0.15935 0.15995 0.15998 0.16000 0.16008 Eigenvalues --- 0.16061 0.16241 0.17992 0.21453 0.24866 Eigenvalues --- 0.25218 0.27784 0.28749 0.31275 0.32454 Eigenvalues --- 0.33118 0.33510 0.34777 0.35055 0.35626 Eigenvalues --- 0.35784 0.35902 0.35924 0.36017 0.36079 Eigenvalues --- 0.38499 0.43561 0.52479 0.58691 0.71705 Eigenvalues --- 0.94544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.58197936D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67083 -0.77132 0.10049 Iteration 1 RMS(Cart)= 0.01191504 RMS(Int)= 0.00003424 Iteration 2 RMS(Cart)= 0.00005854 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82046 0.00015 -0.00003 0.00057 0.00055 2.82101 R2 2.53735 0.00007 -0.00049 0.00053 0.00004 2.53739 R3 2.04663 0.00001 0.00000 0.00008 0.00008 2.04671 R4 2.85285 0.00019 0.00005 0.00001 0.00005 2.85290 R5 2.08824 -0.00024 -0.00008 -0.00061 -0.00068 2.08756 R6 3.55091 0.00013 -0.00009 -0.00012 -0.00021 3.55070 R7 2.80506 0.00010 -0.00065 0.00098 0.00033 2.80539 R8 2.52307 0.00014 -0.00012 0.00042 0.00030 2.52337 R9 2.88510 0.00001 0.00058 0.00009 0.00067 2.88577 R10 2.51949 0.00016 -0.00045 0.00067 0.00022 2.51972 R11 2.86178 0.00003 0.00065 -0.00015 0.00050 2.86228 R12 2.09342 0.00021 0.00038 0.00046 0.00084 2.09426 R13 2.73006 0.00017 -0.00102 -0.00006 -0.00108 2.72898 R14 2.03969 0.00006 -0.00022 0.00021 -0.00001 2.03968 R15 2.04060 0.00001 -0.00006 0.00008 0.00003 2.04063 R16 2.04209 0.00002 0.00002 0.00008 0.00010 2.04219 R17 2.04299 0.00000 -0.00007 0.00005 -0.00002 2.04297 R18 2.04484 0.00001 -0.00009 0.00007 -0.00002 2.04482 R19 3.21269 0.00053 0.00063 0.00135 0.00197 3.21466 R20 2.75043 0.00052 -0.00090 0.00044 -0.00046 2.74997 A1 2.02597 -0.00004 0.00028 0.00012 0.00040 2.02637 A2 2.07197 -0.00001 0.00022 -0.00041 -0.00019 2.07178 A3 2.18522 0.00005 -0.00049 0.00029 -0.00020 2.18502 A4 1.91944 -0.00010 0.00030 0.00073 0.00103 1.92046 A5 1.99095 -0.00003 -0.00079 -0.00030 -0.00109 1.98987 A6 1.83045 0.00009 -0.00020 0.00002 -0.00018 1.83027 A7 1.97206 0.00007 -0.00039 0.00015 -0.00023 1.97183 A8 1.81874 -0.00005 -0.00016 -0.00119 -0.00135 1.81739 A9 1.91889 0.00002 0.00133 0.00050 0.00183 1.92072 A10 1.95996 0.00006 0.00078 0.00027 0.00102 1.96098 A11 2.14072 -0.00007 0.00023 -0.00071 -0.00046 2.14026 A12 2.18249 0.00002 -0.00102 0.00043 -0.00057 2.18192 A13 1.96183 -0.00002 -0.00049 -0.00026 -0.00080 1.96103 A14 2.19123 0.00004 0.00052 0.00042 0.00095 2.19218 A15 2.13003 -0.00002 0.00004 -0.00013 -0.00009 2.12994 A16 1.90253 -0.00005 -0.00212 -0.00100 -0.00313 1.89940 A17 1.99556 0.00000 0.00016 0.00017 0.00034 1.99590 A18 1.88714 0.00009 0.00046 0.00117 0.00163 1.88877 A19 2.00232 -0.00004 -0.00051 -0.00021 -0.00072 2.00160 A20 1.86088 0.00009 0.00179 0.00077 0.00257 1.86345 A21 1.80482 -0.00008 0.00065 -0.00069 -0.00005 1.80478 A22 2.00688 0.00008 -0.00016 -0.00004 -0.00021 2.00667 A23 2.19856 -0.00003 0.00016 0.00021 0.00037 2.19893 A24 2.07739 -0.00005 0.00012 -0.00018 -0.00006 2.07733 A25 2.15735 0.00000 0.00007 0.00002 0.00009 2.15744 A26 2.15405 0.00001 -0.00014 0.00013 -0.00001 2.15405 A27 1.97164 -0.00001 0.00004 -0.00011 -0.00006 1.97158 A28 2.15641 0.00001 -0.00003 0.00009 0.00005 2.15646 A29 2.15336 0.00001 0.00006 0.00016 0.00021 2.15357 A30 1.97336 -0.00002 -0.00003 -0.00025 -0.00028 1.97309 A31 1.69182 0.00003 -0.00068 0.00029 -0.00041 1.69141 A32 1.86722 0.00011 0.00112 0.00018 0.00130 1.86852 A33 1.94327 0.00003 -0.00009 0.00004 -0.00005 1.94322 A34 2.03500 -0.00017 0.00102 -0.00042 0.00058 2.03558 D1 0.88606 0.00000 -0.00047 0.00030 -0.00018 0.88588 D2 3.12250 -0.00001 -0.00139 0.00089 -0.00050 3.12200 D3 -1.06023 0.00006 -0.00033 0.00134 0.00102 -1.05922 D4 -2.24880 0.00000 -0.00143 -0.00026 -0.00170 -2.25050 D5 -0.01237 -0.00001 -0.00235 0.00032 -0.00202 -0.01439 D6 2.08809 0.00006 -0.00129 0.00078 -0.00050 2.08758 D7 0.04193 -0.00004 -0.00049 -0.00207 -0.00256 0.03937 D8 -3.12858 -0.00004 0.00422 -0.00251 0.00171 -3.12688 D9 -3.10688 -0.00004 0.00054 -0.00147 -0.00093 -3.10781 D10 0.00579 -0.00004 0.00525 -0.00191 0.00334 0.00913 D11 -0.89177 0.00003 0.00478 0.00505 0.00983 -0.88194 D12 2.25503 0.00001 0.00707 0.00511 0.01218 2.26721 D13 -3.13857 0.00010 0.00591 0.00472 0.01063 -3.12794 D14 0.00823 0.00008 0.00820 0.00478 0.01298 0.02121 D15 1.06215 0.00007 0.00460 0.00479 0.00939 1.07154 D16 -2.07424 0.00004 0.00689 0.00485 0.01174 -2.06250 D17 0.93171 -0.00008 0.00300 0.00104 0.00404 0.93575 D18 2.93647 -0.00001 0.00294 0.00125 0.00418 2.94066 D19 -1.08565 0.00002 0.00281 0.00071 0.00353 -1.08211 D20 0.91911 0.00009 0.00275 0.00092 0.00368 0.92279 D21 3.07934 -0.00005 0.00267 0.00097 0.00364 3.08299 D22 -1.19908 0.00002 0.00261 0.00118 0.00379 -1.19530 D23 0.02452 -0.00006 -0.00732 -0.00718 -0.01450 0.01002 D24 -3.10186 -0.00014 -0.01148 -0.00935 -0.02084 -3.12270 D25 -3.12242 -0.00004 -0.00967 -0.00725 -0.01692 -3.13934 D26 0.03438 -0.00011 -0.01384 -0.00942 -0.02326 0.01112 D27 0.00261 -0.00001 -0.00119 -0.00185 -0.00304 -0.00043 D28 3.12479 0.00003 -0.00266 0.00119 -0.00146 3.12333 D29 -3.13310 -0.00004 0.00140 -0.00178 -0.00038 -3.13349 D30 -0.01092 0.00000 -0.00007 0.00126 0.00119 -0.00973 D31 0.86009 0.00007 0.00604 0.00535 0.01138 0.87147 D32 3.12711 -0.00002 0.00361 0.00433 0.00794 3.13504 D33 -1.15639 -0.00006 0.00479 0.00433 0.00912 -1.14727 D34 -2.29610 0.00014 0.01005 0.00744 0.01747 -2.27863 D35 -0.02908 0.00005 0.00761 0.00642 0.01403 -0.01506 D36 1.97060 0.00001 0.00880 0.00642 0.01522 1.98582 D37 3.12817 -0.00002 0.00171 -0.00057 0.00115 3.12931 D38 -0.00142 0.00002 0.00208 0.00032 0.00241 0.00098 D39 0.00316 -0.00010 -0.00283 -0.00293 -0.00576 -0.00260 D40 -3.12642 -0.00006 -0.00246 -0.00205 -0.00451 -3.13093 D41 -0.92651 -0.00005 -0.00181 -0.00013 -0.00194 -0.92845 D42 2.24185 -0.00005 -0.00618 0.00027 -0.00589 2.23596 D43 3.09336 0.00002 0.00027 0.00068 0.00095 3.09431 D44 -0.02146 0.00002 -0.00409 0.00109 -0.00301 -0.02447 D45 1.10681 0.00008 -0.00139 0.00115 -0.00024 1.10657 D46 -2.00802 0.00008 -0.00575 0.00156 -0.00420 -2.01222 D47 0.99178 0.00003 0.00358 0.00166 0.00522 0.99700 D48 -1.05177 0.00000 0.00488 0.00183 0.00671 -1.04506 D49 3.11390 0.00004 0.00432 0.00205 0.00637 3.12027 D50 0.07353 0.00004 -0.00515 -0.00247 -0.00763 0.06591 D51 -1.86922 -0.00010 -0.00605 -0.00282 -0.00887 -1.87808 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.043656 0.001800 NO RMS Displacement 0.011915 0.001200 NO Predicted change in Energy=-8.121559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067141 -1.769443 0.854238 2 6 0 0.265407 -1.247158 -0.504114 3 6 0 1.197548 -0.065122 -0.389811 4 6 0 0.702120 0.954014 0.569250 5 6 0 -0.621441 0.549459 1.214619 6 6 0 -0.493896 -0.862531 1.747719 7 1 0 2.664747 -0.722892 -1.789889 8 1 0 0.054180 -2.828006 1.048600 9 1 0 0.631161 -2.018563 -1.205182 10 6 0 2.329269 0.029868 -1.092115 11 6 0 1.305448 2.107918 0.856293 12 1 0 -1.018670 1.284802 1.942398 13 1 0 -0.763994 -1.061309 2.773650 14 1 0 0.908632 2.832430 1.553700 15 16 0 -1.339126 -0.505979 -1.141755 16 8 0 -1.634030 0.516361 0.185528 17 8 0 -1.011444 0.258072 -2.336126 18 1 0 2.997375 0.877187 -1.032515 19 1 0 2.237985 2.420671 0.405246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492812 0.000000 3 C 2.460041 1.509689 0.000000 4 C 2.844327 2.487566 1.484549 0.000000 5 C 2.411312 2.639768 2.502125 1.527082 0.000000 6 C 1.342728 2.407328 2.840049 2.473677 1.514654 7 H 3.943334 2.772166 2.132030 3.497064 4.630872 8 H 1.083075 2.225897 3.318108 3.866947 3.448375 9 H 2.188811 1.104690 2.191246 3.462638 3.744221 10 C 3.573316 2.497212 1.335307 2.502358 3.781228 11 C 4.113141 3.766818 2.507293 1.333376 2.504016 12 H 3.379040 3.747679 3.488999 2.226224 1.108234 13 H 2.161297 3.440631 3.853248 3.327221 2.246212 14 H 4.755903 4.614257 3.500930 2.130782 2.769126 15 S 2.682960 1.878952 2.682255 3.037401 2.679836 16 O 2.850826 2.682063 2.947367 2.407567 1.444112 17 O 3.896273 2.693016 2.961797 3.444103 3.583964 18 H 4.467185 3.500814 2.130819 2.799955 4.272335 19 H 4.803358 4.262742 2.809589 2.129991 3.511814 6 7 8 9 10 6 C 0.000000 7 H 4.744596 0.000000 8 H 2.156907 4.393584 0.000000 9 H 3.364786 2.481152 2.463257 0.000000 10 C 4.102596 1.079853 4.233926 2.663161 0.000000 11 C 3.585504 4.106514 5.095684 4.661779 3.027010 12 H 2.219082 5.615013 4.343394 4.851951 4.689544 13 H 1.079352 5.718101 2.601236 4.323644 5.069821 14 H 3.956951 5.186891 5.746803 5.587535 4.107663 15 S 3.031601 4.061789 3.482925 2.484747 3.707657 16 O 2.375223 4.890552 3.844441 3.673010 4.192467 17 O 4.266309 3.843832 4.702743 3.026591 3.572115 18 H 4.790124 1.801253 5.169322 3.743548 1.080679 19 H 4.477144 3.857815 5.721147 4.988202 2.822474 11 12 13 14 15 11 C 0.000000 12 H 2.694192 0.000000 13 H 4.242976 2.502014 0.000000 14 H 1.081091 2.502146 4.409893 0.000000 15 S 4.221188 3.580725 3.996195 4.843849 0.000000 16 O 3.409326 2.013892 3.153471 3.701513 1.701126 17 O 4.356771 4.400000 5.283163 5.044279 1.455222 18 H 2.818671 5.014467 5.691446 3.856725 4.553057 19 H 1.082074 3.776088 5.171596 1.804348 4.873830 16 17 18 19 16 O 0.000000 17 O 2.610185 0.000000 18 H 4.802472 4.260673 0.000000 19 H 4.320553 4.769774 2.241913 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358733 0.979699 1.706597 2 6 0 -0.455144 -0.407476 1.163514 3 6 0 0.860888 -0.813415 0.545101 4 6 0 1.371469 0.200016 -0.412057 5 6 0 0.446844 1.410091 -0.525047 6 6 0 0.124026 1.910342 0.867689 7 1 0 1.073363 -2.690333 1.533829 8 1 0 -0.670830 1.161430 2.727685 9 1 0 -0.837851 -1.148303 1.888118 10 6 0 1.469310 -1.965306 0.838384 11 6 0 2.496774 0.101124 -1.120436 12 1 0 0.800283 2.191391 -1.227070 13 1 0 0.272962 2.954567 1.096628 14 1 0 2.832213 0.856079 -1.817774 15 16 0 -1.626870 -0.272222 -0.299095 16 8 0 -0.799114 0.973201 -1.110002 17 8 0 -1.543179 -1.527425 -1.030621 18 1 0 2.402840 -2.275990 0.391323 19 1 0 3.162683 -0.749960 -1.064714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3552374 1.1195241 0.9715767 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8454731278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000551 0.000457 0.007843 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323532388399E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203082 -0.000044978 0.000100262 2 6 0.000046009 -0.000227694 -0.000064122 3 6 0.000116776 0.000270981 0.000112854 4 6 -0.000194051 0.000057331 -0.000017131 5 6 0.000421176 -0.000248342 -0.000093148 6 6 0.000212465 0.000173114 -0.000113354 7 1 -0.000012718 0.000004047 -0.000020303 8 1 0.000121622 0.000026719 -0.000011398 9 1 -0.000067555 0.000007656 0.000071480 10 6 -0.000026904 -0.000002448 0.000006914 11 6 0.000031717 -0.000131891 0.000039243 12 1 -0.000039175 0.000045029 -0.000059099 13 1 -0.000168694 -0.000040493 -0.000014421 14 1 -0.000008405 -0.000002101 -0.000028645 15 16 -0.000033153 -0.000448722 0.000331154 16 8 -0.000314308 0.000254993 0.000266106 17 8 0.000129549 0.000325468 -0.000514123 18 1 -0.000017158 0.000006965 -0.000022063 19 1 0.000005886 -0.000025635 0.000029794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514123 RMS 0.000168025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622021 RMS 0.000082750 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 3 4 5 6 7 8 DE= -1.16D-05 DEPred=-8.12D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 1.4270D+00 1.8449D-01 Trust test= 1.43D+00 RLast= 6.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.01266 0.01363 0.01482 0.01829 Eigenvalues --- 0.02081 0.02282 0.02921 0.02952 0.02966 Eigenvalues --- 0.03045 0.05101 0.05365 0.05574 0.06921 Eigenvalues --- 0.08295 0.08534 0.10979 0.12095 0.12424 Eigenvalues --- 0.15914 0.15998 0.16000 0.16006 0.16008 Eigenvalues --- 0.16029 0.16219 0.18238 0.21380 0.24986 Eigenvalues --- 0.25232 0.27620 0.28780 0.30773 0.32184 Eigenvalues --- 0.33108 0.33187 0.34692 0.35266 0.35622 Eigenvalues --- 0.35772 0.35898 0.35915 0.36014 0.36094 Eigenvalues --- 0.38672 0.44123 0.52518 0.58921 0.72681 Eigenvalues --- 0.93789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.38137412D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59819 -0.56608 -0.20140 0.16929 Iteration 1 RMS(Cart)= 0.00840683 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 -0.00001 0.00038 -0.00013 0.00025 2.82125 R2 2.53739 -0.00006 -0.00012 -0.00008 -0.00021 2.53718 R3 2.04671 -0.00001 0.00000 -0.00004 -0.00004 2.04668 R4 2.85290 0.00017 0.00033 0.00032 0.00065 2.85355 R5 2.08756 -0.00007 -0.00077 0.00023 -0.00054 2.08702 R6 3.55070 0.00002 0.00014 -0.00002 0.00012 3.55082 R7 2.80539 -0.00010 -0.00016 -0.00021 -0.00037 2.80502 R8 2.52337 -0.00003 -0.00015 0.00026 0.00011 2.52347 R9 2.88577 -0.00016 -0.00028 -0.00007 -0.00034 2.88542 R10 2.51972 -0.00012 0.00003 -0.00025 -0.00022 2.51949 R11 2.86228 -0.00010 -0.00029 0.00009 -0.00021 2.86207 R12 2.09426 0.00001 0.00053 -0.00003 0.00050 2.09476 R13 2.72898 0.00008 -0.00004 -0.00020 -0.00024 2.72874 R14 2.03968 0.00004 0.00009 0.00004 0.00013 2.03981 R15 2.04063 0.00001 -0.00002 0.00008 0.00005 2.04068 R16 2.04219 -0.00001 0.00001 0.00002 0.00003 2.04222 R17 2.04297 -0.00002 -0.00004 -0.00003 -0.00007 2.04289 R18 2.04482 -0.00001 -0.00002 -0.00005 -0.00007 2.04475 R19 3.21466 0.00024 0.00146 0.00036 0.00182 3.21648 R20 2.74997 0.00062 0.00037 0.00030 0.00067 2.75064 A1 2.02637 -0.00006 0.00009 -0.00008 0.00001 2.02638 A2 2.07178 -0.00002 -0.00021 -0.00016 -0.00038 2.07140 A3 2.18502 0.00007 0.00013 0.00024 0.00036 2.18539 A4 1.92046 -0.00002 0.00004 0.00109 0.00112 1.92159 A5 1.98987 -0.00001 -0.00088 0.00015 -0.00073 1.98913 A6 1.83027 0.00001 0.00030 -0.00063 -0.00032 1.82995 A7 1.97183 0.00005 0.00036 0.00014 0.00050 1.97233 A8 1.81739 -0.00002 -0.00111 -0.00021 -0.00132 1.81607 A9 1.92072 -0.00001 0.00130 -0.00067 0.00063 1.92135 A10 1.96098 -0.00002 0.00047 -0.00015 0.00031 1.96130 A11 2.14026 -0.00002 -0.00032 0.00002 -0.00030 2.13996 A12 2.18192 0.00004 -0.00016 0.00012 -0.00004 2.18188 A13 1.96103 0.00004 -0.00037 0.00010 -0.00027 1.96076 A14 2.19218 -0.00006 0.00035 -0.00025 0.00009 2.19227 A15 2.12994 0.00002 0.00007 0.00015 0.00021 2.13015 A16 1.89940 0.00000 -0.00093 -0.00035 -0.00128 1.89812 A17 1.99590 -0.00002 -0.00006 -0.00009 -0.00015 1.99575 A18 1.88877 0.00010 0.00117 0.00057 0.00173 1.89050 A19 2.00160 0.00002 -0.00064 0.00060 -0.00003 2.00157 A20 1.86345 0.00001 0.00121 -0.00019 0.00104 1.86448 A21 1.80478 -0.00011 -0.00047 -0.00053 -0.00100 1.80378 A22 2.00667 0.00008 0.00002 0.00000 0.00002 2.00670 A23 2.19893 -0.00004 0.00011 -0.00013 -0.00001 2.19891 A24 2.07733 -0.00004 -0.00012 0.00009 -0.00003 2.07731 A25 2.15744 -0.00001 -0.00004 0.00003 -0.00001 2.15743 A26 2.15405 0.00000 0.00001 0.00001 0.00001 2.15406 A27 1.97158 0.00000 0.00004 -0.00007 -0.00003 1.97155 A28 2.15646 0.00000 0.00003 -0.00001 0.00002 2.15648 A29 2.15357 -0.00001 0.00007 -0.00005 0.00003 2.15360 A30 1.97309 0.00001 -0.00011 0.00007 -0.00004 1.97304 A31 1.69141 0.00003 0.00040 -0.00030 0.00010 1.69151 A32 1.86852 0.00002 0.00028 -0.00007 0.00022 1.86875 A33 1.94322 -0.00001 0.00050 -0.00078 -0.00029 1.94293 A34 2.03558 -0.00016 -0.00093 0.00020 -0.00072 2.03485 D1 0.88588 -0.00004 0.00081 -0.00111 -0.00030 0.88558 D2 3.12200 0.00000 0.00061 0.00012 0.00074 3.12273 D3 -1.05922 -0.00001 0.00192 -0.00103 0.00089 -1.05833 D4 -2.25050 0.00000 0.00038 0.00004 0.00041 -2.25009 D5 -0.01439 0.00004 0.00018 0.00127 0.00146 -0.01293 D6 2.08758 0.00003 0.00149 0.00012 0.00160 2.08919 D7 0.03937 -0.00001 -0.00261 0.00047 -0.00214 0.03723 D8 -3.12688 -0.00004 -0.00119 -0.00165 -0.00285 -3.12972 D9 -3.10781 -0.00005 -0.00215 -0.00076 -0.00291 -3.11072 D10 0.00913 -0.00008 -0.00073 -0.00289 -0.00362 0.00551 D11 -0.88194 0.00004 0.00419 0.00248 0.00667 -0.87526 D12 2.26721 0.00003 0.00570 0.00390 0.00960 2.27682 D13 -3.12794 0.00003 0.00506 0.00125 0.00632 -3.12162 D14 0.02121 0.00002 0.00657 0.00268 0.00925 0.03046 D15 1.07154 0.00003 0.00401 0.00211 0.00612 1.07766 D16 -2.06250 0.00002 0.00551 0.00354 0.00905 -2.05344 D17 0.93575 -0.00001 0.00097 0.00111 0.00210 0.93785 D18 2.94066 0.00000 0.00175 0.00013 0.00189 2.94254 D19 -1.08211 0.00002 0.00127 0.00024 0.00153 -1.08059 D20 0.92279 0.00003 0.00205 -0.00074 0.00132 0.92410 D21 3.08299 -0.00002 0.00083 0.00054 0.00137 3.08436 D22 -1.19530 -0.00001 0.00160 -0.00044 0.00116 -1.19413 D23 0.01002 -0.00004 -0.00631 -0.00299 -0.00930 0.00072 D24 -3.12270 -0.00008 -0.01064 -0.00354 -0.01418 -3.13688 D25 -3.13934 -0.00003 -0.00786 -0.00446 -0.01232 3.13152 D26 0.01112 -0.00007 -0.01219 -0.00501 -0.01719 -0.00607 D27 -0.00043 0.00002 -0.00139 0.00006 -0.00133 -0.00176 D28 3.12333 -0.00002 -0.00091 -0.00214 -0.00304 3.12028 D29 -3.13349 0.00002 0.00031 0.00167 0.00197 -3.13151 D30 -0.00973 -0.00003 0.00079 -0.00053 0.00026 -0.00947 D31 0.87147 0.00001 0.00479 0.00200 0.00679 0.87827 D32 3.13504 0.00002 0.00307 0.00244 0.00551 3.14055 D33 -1.14727 -0.00007 0.00322 0.00210 0.00532 -1.14195 D34 -2.27863 0.00004 0.00894 0.00252 0.01147 -2.26716 D35 -0.01506 0.00005 0.00722 0.00296 0.01018 -0.00487 D36 1.98582 -0.00003 0.00737 0.00263 0.00999 1.99581 D37 3.12931 0.00000 0.00036 0.00059 0.00096 3.13027 D38 0.00098 -0.00001 0.00156 -0.00082 0.00074 0.00172 D39 -0.00260 -0.00004 -0.00435 0.00000 -0.00436 -0.00696 D40 -3.13093 -0.00005 -0.00315 -0.00142 -0.00458 -3.13551 D41 -0.92845 -0.00002 0.00013 -0.00061 -0.00048 -0.92892 D42 2.23596 0.00001 -0.00118 0.00137 0.00018 2.23614 D43 3.09431 0.00000 0.00154 -0.00066 0.00088 3.09519 D44 -0.02447 0.00002 0.00023 0.00131 0.00153 -0.02294 D45 1.10657 0.00011 0.00167 -0.00022 0.00145 1.10802 D46 -2.01222 0.00014 0.00036 0.00175 0.00211 -2.01011 D47 0.99700 0.00003 0.00223 0.00043 0.00265 0.99965 D48 -1.04506 -0.00004 0.00209 0.00065 0.00273 -1.04234 D49 3.12027 -0.00001 0.00248 0.00031 0.00279 3.12305 D50 0.06591 0.00003 -0.00276 -0.00095 -0.00370 0.06220 D51 -1.87808 0.00000 -0.00341 -0.00051 -0.00392 -1.88200 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.029599 0.001800 NO RMS Displacement 0.008407 0.001200 NO Predicted change in Energy=-3.186983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066362 -1.767704 0.858037 2 6 0 0.267704 -1.249020 -0.501463 3 6 0 1.196900 -0.063884 -0.390816 4 6 0 0.702537 0.953944 0.569882 5 6 0 -0.623685 0.551491 1.210655 6 6 0 -0.496824 -0.858948 1.747692 7 1 0 2.657868 -0.715558 -1.800334 8 1 0 0.057687 -2.825288 1.055865 9 1 0 0.635653 -2.022362 -1.198788 10 6 0 2.323921 0.035654 -1.100119 11 6 0 1.311388 2.102600 0.865625 12 1 0 -1.023239 1.288666 1.935709 13 1 0 -0.770838 -1.055472 2.773093 14 1 0 0.915573 2.826030 1.564664 15 16 0 -1.337150 -0.512162 -1.143475 16 8 0 -1.633904 0.516855 0.179463 17 8 0 -1.009648 0.246991 -2.341442 18 1 0 2.988456 0.886126 -1.045421 19 1 0 2.248092 2.411818 0.420909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492941 0.000000 3 C 2.461395 1.510032 0.000000 4 C 2.842817 2.487953 1.484355 0.000000 5 C 2.411144 2.639652 2.501585 1.526900 0.000000 6 C 1.342617 2.407355 2.841486 2.472302 1.514543 7 H 3.949098 2.772099 2.132099 3.496924 4.630341 8 H 1.083055 2.225758 3.319042 3.864531 3.448313 9 H 2.188197 1.104403 2.191678 3.462811 3.743804 10 C 3.577699 2.497360 1.335364 2.502209 3.780761 11 C 4.108224 3.767169 2.507071 1.333257 2.503895 12 H 3.379111 3.747826 3.488715 2.226168 1.108501 13 H 2.161249 3.440748 3.855588 3.326067 2.246152 14 H 4.750359 4.614613 3.500664 2.130653 2.769145 15 S 2.682786 1.879014 2.681205 3.040621 2.679985 16 O 2.852518 2.682925 2.945493 2.408823 1.443987 17 O 3.896852 2.693548 2.961493 3.450676 3.585956 18 H 4.471899 3.501033 2.130892 2.799862 4.271934 19 H 4.797519 4.263150 2.809449 2.129867 3.511641 6 7 8 9 10 6 C 0.000000 7 H 4.749856 0.000000 8 H 2.156988 4.401111 0.000000 9 H 3.364191 2.481722 2.462153 0.000000 10 C 4.106939 1.079880 4.238995 2.663722 0.000000 11 C 3.580285 4.106381 5.088422 4.661945 3.026820 12 H 2.219169 5.614756 4.343632 4.851794 4.689326 13 H 1.079422 5.726063 2.601455 4.323069 5.076403 14 H 3.950624 5.186680 5.738662 5.587658 4.107397 15 S 3.030718 4.053763 3.483277 2.485099 3.702084 16 O 2.375948 4.884439 3.847009 3.673974 4.187274 17 O 4.266978 3.830140 4.703169 3.026985 3.563458 18 H 4.795200 1.801270 5.174882 3.744129 1.080695 19 H 4.471334 3.857761 5.712121 4.988520 2.822310 11 12 13 14 15 11 C 0.000000 12 H 2.694077 0.000000 13 H 4.236451 2.501980 0.000000 14 H 1.081053 2.502030 4.401176 0.000000 15 S 4.229446 3.580908 3.994421 4.853071 0.000000 16 O 3.414696 2.013208 3.153413 3.708221 1.702088 17 O 4.372159 4.402192 5.283172 5.061184 1.455574 18 H 2.818592 5.014267 5.699399 3.856502 4.547052 19 H 1.082037 3.775936 5.164185 1.804260 4.883740 16 17 18 19 16 O 0.000000 17 O 2.611031 0.000000 18 H 4.796135 4.251235 0.000000 19 H 4.326555 4.788521 2.241874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349914 0.984971 1.704917 2 6 0 -0.458230 -0.402283 1.163926 3 6 0 0.853102 -0.821072 0.543268 4 6 0 1.375437 0.189827 -0.409916 5 6 0 0.458491 1.405068 -0.527485 6 6 0 0.139010 1.910450 0.864047 7 1 0 1.041029 -2.706478 1.520905 8 1 0 -0.658510 1.170125 2.726432 9 1 0 -0.846452 -1.138067 1.890294 10 6 0 1.446276 -1.982724 0.829460 11 6 0 2.507009 0.087239 -1.107481 12 1 0 0.818054 2.182520 -1.231087 13 1 0 0.294333 2.954354 1.090527 14 1 0 2.851465 0.840955 -1.801698 15 16 0 -1.629817 -0.258864 -0.298097 16 8 0 -0.789801 0.976711 -1.113468 17 8 0 -1.559483 -1.516801 -1.027030 18 1 0 2.374575 -2.303909 0.378902 19 1 0 3.169747 -0.765813 -1.045162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569688 1.1196763 0.9695148 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8220912954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000036 0.000510 0.004244 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323580561467E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084867 -0.000036787 -0.000043915 2 6 0.000088345 0.000038804 0.000129893 3 6 0.000069090 0.000045519 -0.000099807 4 6 -0.000155490 -0.000118330 0.000058739 5 6 0.000132843 -0.000008978 0.000011922 6 6 0.000072030 0.000108734 -0.000022283 7 1 0.000004927 -0.000012279 0.000015490 8 1 0.000048876 0.000008596 -0.000005315 9 1 -0.000007591 -0.000018134 -0.000050494 10 6 -0.000097459 -0.000000273 -0.000011089 11 6 0.000059501 0.000031088 0.000027196 12 1 0.000016536 -0.000006722 -0.000083658 13 1 -0.000090949 -0.000022639 -0.000014398 14 1 -0.000006883 0.000010500 -0.000009404 15 16 -0.000031246 -0.000171185 0.000242544 16 8 -0.000085793 0.000006735 0.000055463 17 8 0.000066709 0.000158390 -0.000210914 18 1 -0.000000994 -0.000013790 0.000012575 19 1 0.000002414 0.000000752 -0.000002544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242544 RMS 0.000077428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271205 RMS 0.000037691 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 3 4 5 6 7 8 9 DE= -4.82D-06 DEPred=-3.19D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.4270D+00 1.2541D-01 Trust test= 1.51D+00 RLast= 4.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.01264 0.01325 0.01447 0.01563 Eigenvalues --- 0.02094 0.02250 0.02915 0.02954 0.02966 Eigenvalues --- 0.03101 0.05146 0.05386 0.05614 0.06939 Eigenvalues --- 0.08282 0.08593 0.10622 0.11743 0.12363 Eigenvalues --- 0.15882 0.15996 0.16000 0.16001 0.16011 Eigenvalues --- 0.16018 0.16294 0.18248 0.21343 0.24787 Eigenvalues --- 0.25204 0.27460 0.28787 0.30889 0.32226 Eigenvalues --- 0.33051 0.33285 0.34242 0.35077 0.35630 Eigenvalues --- 0.35771 0.35901 0.35925 0.36022 0.36081 Eigenvalues --- 0.39044 0.45158 0.52653 0.59522 0.75011 Eigenvalues --- 0.88880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.91959423D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37258 -0.33321 -0.26003 0.26812 -0.04745 Iteration 1 RMS(Cart)= 0.00214717 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82125 -0.00004 0.00012 -0.00013 -0.00002 2.82123 R2 2.53718 0.00002 0.00010 -0.00010 0.00000 2.53718 R3 2.04668 0.00000 -0.00001 -0.00002 -0.00003 2.04665 R4 2.85355 -0.00005 0.00020 -0.00030 -0.00010 2.85344 R5 2.08702 0.00004 -0.00017 0.00024 0.00006 2.08708 R6 3.55082 -0.00002 0.00004 0.00007 0.00011 3.55093 R7 2.80502 0.00001 0.00012 -0.00020 -0.00008 2.80495 R8 2.52347 -0.00009 0.00012 -0.00023 -0.00011 2.52336 R9 2.88542 -0.00009 -0.00023 -0.00006 -0.00029 2.88513 R10 2.51949 0.00006 0.00008 0.00003 0.00011 2.51960 R11 2.86207 -0.00006 -0.00022 0.00003 -0.00019 2.86188 R12 2.09476 -0.00007 0.00009 -0.00014 -0.00005 2.09471 R13 2.72874 -0.00001 0.00015 -0.00008 0.00006 2.72880 R14 2.03981 0.00001 0.00011 -0.00003 0.00008 2.03989 R15 2.04068 0.00000 0.00004 -0.00002 0.00002 2.04070 R16 2.04222 -0.00001 0.00001 -0.00004 -0.00002 2.04219 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21648 -0.00001 0.00053 -0.00013 0.00040 3.21688 R20 2.75064 0.00027 0.00047 0.00006 0.00052 2.75116 A1 2.02638 -0.00002 -0.00006 0.00003 -0.00003 2.02635 A2 2.07140 -0.00001 -0.00021 0.00003 -0.00018 2.07122 A3 2.18539 0.00003 0.00027 -0.00005 0.00021 2.18560 A4 1.92159 0.00004 0.00041 0.00034 0.00075 1.92234 A5 1.98913 0.00001 -0.00004 0.00014 0.00009 1.98923 A6 1.82995 -0.00004 -0.00010 -0.00021 -0.00030 1.82965 A7 1.97233 -0.00001 0.00026 -0.00014 0.00012 1.97245 A8 1.81607 0.00000 -0.00047 -0.00009 -0.00056 1.81552 A9 1.92135 0.00000 -0.00014 -0.00007 -0.00021 1.92114 A10 1.96130 -0.00002 -0.00009 -0.00005 -0.00013 1.96117 A11 2.13996 -0.00003 -0.00020 0.00003 -0.00017 2.13979 A12 2.18188 0.00006 0.00028 0.00002 0.00029 2.18217 A13 1.96076 0.00002 0.00002 0.00012 0.00015 1.96090 A14 2.19227 -0.00004 -0.00008 -0.00019 -0.00027 2.19201 A15 2.13015 0.00002 0.00005 0.00007 0.00012 2.13027 A16 1.89812 0.00001 0.00000 -0.00010 -0.00009 1.89803 A17 1.99575 -0.00001 -0.00007 -0.00015 -0.00022 1.99553 A18 1.89050 0.00003 0.00054 0.00020 0.00074 1.89125 A19 2.00157 0.00002 0.00014 0.00023 0.00038 2.00194 A20 1.86448 -0.00002 -0.00007 -0.00022 -0.00029 1.86419 A21 1.80378 -0.00004 -0.00054 0.00004 -0.00050 1.80328 A22 2.00670 0.00002 0.00004 -0.00002 0.00002 2.00672 A23 2.19891 -0.00001 -0.00003 -0.00006 -0.00009 2.19882 A24 2.07731 -0.00001 -0.00005 0.00008 0.00003 2.07734 A25 2.15743 -0.00001 -0.00002 -0.00002 -0.00003 2.15740 A26 2.15406 0.00000 0.00005 -0.00004 0.00001 2.15407 A27 1.97155 0.00001 -0.00003 0.00007 0.00004 1.97158 A28 2.15648 0.00000 0.00002 0.00001 0.00003 2.15651 A29 2.15360 0.00000 0.00000 -0.00003 -0.00002 2.15358 A30 1.97304 0.00000 -0.00002 0.00001 -0.00001 1.97303 A31 1.69151 0.00003 0.00019 -0.00002 0.00017 1.69168 A32 1.86875 -0.00001 -0.00019 0.00008 -0.00011 1.86864 A33 1.94293 -0.00003 -0.00013 -0.00029 -0.00041 1.94252 A34 2.03485 -0.00005 -0.00047 0.00003 -0.00043 2.03442 D1 0.88558 -0.00002 -0.00005 0.00002 -0.00003 0.88555 D2 3.12273 0.00001 0.00063 0.00023 0.00085 3.12359 D3 -1.05833 -0.00001 0.00036 0.00008 0.00044 -1.05789 D4 -2.25009 0.00000 0.00043 -0.00012 0.00031 -2.24978 D5 -0.01293 0.00003 0.00110 0.00009 0.00120 -0.01174 D6 2.08919 0.00000 0.00084 -0.00006 0.00078 2.08997 D7 0.03723 0.00000 -0.00064 -0.00038 -0.00102 0.03621 D8 -3.12972 -0.00001 -0.00217 -0.00035 -0.00252 -3.13224 D9 -3.11072 -0.00002 -0.00116 -0.00023 -0.00139 -3.11211 D10 0.00551 -0.00003 -0.00268 -0.00020 -0.00289 0.00262 D11 -0.87526 0.00003 0.00147 0.00082 0.00229 -0.87298 D12 2.27682 0.00002 0.00190 0.00072 0.00262 2.27944 D13 -3.12162 -0.00001 0.00097 0.00047 0.00143 -3.12019 D14 0.03046 -0.00002 0.00140 0.00037 0.00176 0.03223 D15 1.07766 0.00000 0.00130 0.00068 0.00198 1.07964 D16 -2.05344 -0.00001 0.00173 0.00058 0.00231 -2.05113 D17 0.93785 0.00002 0.00009 0.00029 0.00039 0.93824 D18 2.94254 0.00000 -0.00002 0.00000 -0.00002 2.94252 D19 -1.08059 0.00000 -0.00013 0.00004 -0.00009 -1.08068 D20 0.92410 -0.00002 -0.00025 -0.00026 -0.00050 0.92360 D21 3.08436 0.00001 -0.00009 0.00029 0.00020 3.08456 D22 -1.19413 -0.00001 -0.00021 -0.00001 -0.00021 -1.19435 D23 0.00072 -0.00003 -0.00187 -0.00107 -0.00293 -0.00222 D24 -3.13688 -0.00002 -0.00253 -0.00112 -0.00365 -3.14053 D25 3.13152 -0.00002 -0.00231 -0.00096 -0.00328 3.12824 D26 -0.00607 -0.00001 -0.00298 -0.00102 -0.00400 -0.01007 D27 -0.00176 -0.00001 -0.00027 -0.00057 -0.00084 -0.00261 D28 3.12028 0.00002 -0.00033 0.00043 0.00010 3.12038 D29 -3.13151 -0.00002 0.00022 -0.00068 -0.00046 -3.13198 D30 -0.00947 0.00001 0.00016 0.00032 0.00048 -0.00899 D31 0.87827 0.00000 0.00119 0.00057 0.00176 0.88003 D32 3.14055 0.00003 0.00134 0.00068 0.00202 -3.14061 D33 -1.14195 0.00000 0.00098 0.00077 0.00175 -1.14019 D34 -2.26716 -0.00001 0.00183 0.00062 0.00245 -2.26471 D35 -0.00487 0.00002 0.00198 0.00073 0.00271 -0.00216 D36 1.99581 -0.00001 0.00162 0.00082 0.00244 1.99825 D37 3.13027 -0.00002 -0.00012 -0.00036 -0.00048 3.12979 D38 0.00172 0.00000 -0.00032 0.00042 0.00010 0.00183 D39 -0.00696 -0.00001 -0.00085 -0.00042 -0.00127 -0.00822 D40 -3.13551 0.00001 -0.00104 0.00036 -0.00068 -3.13619 D41 -0.92892 0.00002 0.00022 0.00032 0.00054 -0.92838 D42 2.23614 0.00003 0.00164 0.00029 0.00193 2.23807 D43 3.09519 0.00000 0.00019 0.00042 0.00061 3.09580 D44 -0.02294 0.00002 0.00161 0.00039 0.00200 -0.02094 D45 1.10802 0.00005 0.00082 0.00038 0.00121 1.10923 D46 -2.01011 0.00006 0.00224 0.00036 0.00260 -2.00751 D47 0.99965 -0.00001 0.00011 -0.00002 0.00009 0.99974 D48 -1.04234 -0.00003 -0.00014 0.00011 -0.00003 -1.04236 D49 3.12305 -0.00002 0.00000 -0.00008 -0.00008 3.12297 D50 0.06220 0.00001 -0.00016 -0.00029 -0.00045 0.06175 D51 -1.88200 0.00001 -0.00001 -0.00029 -0.00030 -1.88230 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006908 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-5.707145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065987 -1.767307 0.859148 2 6 0 0.268663 -1.249442 -0.500511 3 6 0 1.196792 -0.063410 -0.391254 4 6 0 0.702711 0.953767 0.570215 5 6 0 -0.624053 0.551921 1.209882 6 6 0 -0.497812 -0.858154 1.747733 7 1 0 2.656046 -0.713939 -1.802976 8 1 0 0.059118 -2.824592 1.057818 9 1 0 0.636947 -2.023151 -1.197304 10 6 0 2.322356 0.037249 -1.102598 11 6 0 1.312981 2.101242 0.867871 12 1 0 -1.024104 1.289805 1.933900 13 1 0 -0.774494 -1.054518 2.772493 14 1 0 0.917382 2.824653 1.567053 15 16 0 -1.336416 -0.513779 -1.143499 16 8 0 -1.634052 0.516604 0.178450 17 8 0 -1.008707 0.244929 -2.342028 18 1 0 2.986258 0.888266 -1.048959 19 1 0 2.250500 2.409636 0.424301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492932 0.000000 3 C 2.461987 1.509978 0.000000 4 C 2.842291 2.487767 1.484314 0.000000 5 C 2.411072 2.639563 2.501549 1.526747 0.000000 6 C 1.342615 2.407320 2.842283 2.472016 1.514441 7 H 3.950436 2.771782 2.132034 3.496970 4.630201 8 H 1.083039 2.225622 3.319374 3.863673 3.448287 9 H 2.188280 1.104436 2.191741 3.462729 3.743749 10 C 3.578973 2.497145 1.335303 2.502311 3.780711 11 C 4.106982 3.766982 2.506914 1.333314 2.503891 12 H 3.379203 3.747717 3.488541 2.225859 1.108475 13 H 2.161236 3.440745 3.857144 3.326465 2.246114 14 H 4.749130 4.614532 3.500564 2.130724 2.769279 15 S 2.682521 1.879073 2.680643 3.041143 2.679847 16 O 2.852792 2.683324 2.945277 2.409368 1.444020 17 O 3.896837 2.693698 2.960543 3.451459 3.585843 18 H 4.473157 3.500844 2.130833 2.800107 4.271983 19 H 4.796045 4.262840 2.809161 2.129905 3.511595 6 7 8 9 10 6 C 0.000000 7 H 4.751332 0.000000 8 H 2.157089 4.402617 0.000000 9 H 3.364245 2.481458 2.462066 0.000000 10 C 4.108465 1.079890 4.240257 2.663609 0.000000 11 C 3.579267 4.106397 5.086462 4.661822 3.026823 12 H 2.219318 5.614511 4.343864 4.851722 4.689138 13 H 1.079464 5.728832 2.601573 4.323159 5.079248 14 H 3.949492 5.186683 5.736716 5.587622 4.107385 15 S 3.030029 4.051509 3.483270 2.485008 3.700259 16 O 2.375636 4.883157 3.847558 3.674301 4.186171 17 O 4.266609 3.826280 4.703314 3.027005 3.560238 18 H 4.796896 1.801289 5.176096 3.744010 1.080682 19 H 4.470251 3.857714 5.709698 4.988262 2.822199 11 12 13 14 15 11 C 0.000000 12 H 2.693847 0.000000 13 H 4.236030 2.502278 0.000000 14 H 1.081054 2.501940 4.400397 0.000000 15 S 4.231223 3.580620 3.992887 4.855083 0.000000 16 O 3.416340 2.012829 3.152192 3.710138 1.702300 17 O 4.374881 4.401768 5.282210 5.064160 1.455851 18 H 2.818760 5.014149 5.702732 3.856600 4.545347 19 H 1.082037 3.775704 5.163812 1.804252 4.885726 16 17 18 19 16 O 0.000000 17 O 2.611068 0.000000 18 H 4.794990 4.248018 0.000000 19 H 4.328251 4.791760 2.241964 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348968 0.985989 1.704447 2 6 0 -0.458535 -0.401400 1.164086 3 6 0 0.851733 -0.822408 0.542812 4 6 0 1.376213 0.188628 -0.408984 5 6 0 0.460163 1.404216 -0.527965 6 6 0 0.140326 1.910716 0.862968 7 1 0 1.034961 -2.709409 1.518118 8 1 0 -0.656767 1.171550 2.726113 9 1 0 -0.847832 -1.136521 1.890602 10 6 0 1.441823 -1.985989 0.827258 11 6 0 2.509557 0.085915 -1.103756 12 1 0 0.820643 2.180644 -1.232188 13 1 0 0.294467 2.955082 1.088324 14 1 0 2.855628 0.839370 -1.797454 15 16 0 -1.630052 -0.257014 -0.297973 16 8 0 -0.788463 0.977169 -1.114274 17 8 0 -1.560974 -1.515467 -1.026688 18 1 0 2.369367 -2.308860 0.376381 19 1 0 3.171992 -0.767253 -1.039827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572772 1.1199933 0.9691264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8231980612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000228 0.000578 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588208483E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009353 -0.000013016 -0.000061305 2 6 0.000029539 0.000032841 0.000073126 3 6 0.000014369 -0.000029606 -0.000023200 4 6 -0.000052393 -0.000012859 0.000018576 5 6 0.000002782 0.000042989 0.000025395 6 6 0.000013453 0.000021151 0.000023546 7 1 -0.000004707 0.000003018 -0.000006923 8 1 0.000004671 -0.000001618 0.000001552 9 1 0.000004343 -0.000011815 -0.000025458 10 6 0.000012772 -0.000014730 0.000012723 11 6 -0.000005685 0.000014006 -0.000014761 12 1 0.000019565 -0.000006328 -0.000026408 13 1 -0.000018198 -0.000004819 -0.000005961 14 1 0.000004933 -0.000005614 0.000007052 15 16 -0.000022342 -0.000000720 0.000066101 16 8 0.000002194 -0.000041401 -0.000033806 17 8 0.000007520 0.000028037 -0.000025025 18 1 -0.000006272 0.000005050 -0.000008948 19 1 0.000002806 -0.000004565 0.000003724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073126 RMS 0.000023980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045529 RMS 0.000011322 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 3 4 5 6 7 8 9 10 DE= -7.65D-07 DEPred=-5.71D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.22D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.01171 0.01300 0.01384 0.01536 Eigenvalues --- 0.02095 0.02214 0.02925 0.02962 0.02967 Eigenvalues --- 0.03279 0.05055 0.05326 0.05541 0.06950 Eigenvalues --- 0.08267 0.08342 0.10437 0.11862 0.12573 Eigenvalues --- 0.15929 0.15990 0.16000 0.16001 0.16013 Eigenvalues --- 0.16030 0.16299 0.17873 0.21420 0.24616 Eigenvalues --- 0.25219 0.27748 0.28758 0.31585 0.32296 Eigenvalues --- 0.32952 0.33404 0.33695 0.35259 0.35632 Eigenvalues --- 0.35774 0.35898 0.35925 0.36028 0.36078 Eigenvalues --- 0.38696 0.44432 0.52733 0.59740 0.74047 Eigenvalues --- 0.87265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.10678707D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11876 -0.06752 -0.12990 0.09385 -0.01519 Iteration 1 RMS(Cart)= 0.00024596 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82123 -0.00003 -0.00003 -0.00006 -0.00009 2.82114 R2 2.53718 0.00003 -0.00002 0.00010 0.00007 2.53725 R3 2.04665 0.00000 -0.00001 0.00002 0.00001 2.04665 R4 2.85344 -0.00003 0.00001 -0.00012 -0.00011 2.85334 R5 2.08708 0.00003 0.00004 0.00005 0.00009 2.08717 R6 3.55093 0.00001 0.00003 0.00005 0.00008 3.55102 R7 2.80495 0.00002 -0.00006 0.00014 0.00008 2.80502 R8 2.52336 0.00000 -0.00003 0.00004 0.00001 2.52337 R9 2.88513 -0.00003 -0.00008 0.00000 -0.00009 2.88505 R10 2.51960 0.00000 -0.00003 0.00006 0.00003 2.51963 R11 2.86188 0.00000 -0.00005 0.00005 0.00000 2.86188 R12 2.09471 -0.00003 -0.00004 -0.00005 -0.00009 2.09462 R13 2.72880 0.00000 0.00005 -0.00001 0.00004 2.72885 R14 2.03989 0.00000 0.00001 0.00000 0.00001 2.03990 R15 2.04070 0.00000 0.00000 0.00000 0.00001 2.04070 R16 2.04219 0.00000 -0.00001 0.00001 0.00000 2.04219 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04475 0.00000 0.00000 0.00001 0.00000 2.04475 R19 3.21688 -0.00005 0.00000 -0.00010 -0.00010 3.21678 R20 2.75116 0.00004 0.00010 0.00001 0.00011 2.75127 A1 2.02635 0.00000 -0.00003 0.00003 0.00000 2.02635 A2 2.07122 0.00000 -0.00002 0.00000 -0.00002 2.07121 A3 2.18560 0.00000 0.00004 -0.00003 0.00002 2.18561 A4 1.92234 0.00002 0.00008 0.00009 0.00017 1.92251 A5 1.98923 0.00000 0.00004 0.00005 0.00009 1.98932 A6 1.82965 -0.00002 -0.00005 -0.00007 -0.00012 1.82953 A7 1.97245 -0.00001 0.00004 -0.00004 0.00000 1.97245 A8 1.81552 0.00000 -0.00003 -0.00002 -0.00005 1.81547 A9 1.92114 0.00000 -0.00011 -0.00001 -0.00012 1.92101 A10 1.96117 -0.00001 -0.00006 -0.00005 -0.00010 1.96107 A11 2.13979 0.00000 0.00001 -0.00002 -0.00001 2.13977 A12 2.18217 0.00002 0.00005 0.00006 0.00011 2.18229 A13 1.96090 0.00001 0.00005 0.00006 0.00012 1.96102 A14 2.19201 -0.00001 -0.00009 -0.00001 -0.00010 2.19190 A15 2.13027 0.00000 0.00003 -0.00004 -0.00001 2.13026 A16 1.89803 0.00000 0.00011 -0.00005 0.00005 1.89808 A17 1.99553 0.00000 -0.00005 -0.00005 -0.00010 1.99543 A18 1.89125 0.00000 0.00006 0.00001 0.00007 1.89131 A19 2.00194 0.00001 0.00009 0.00008 0.00017 2.00211 A20 1.86419 -0.00001 -0.00014 -0.00006 -0.00019 1.86400 A21 1.80328 0.00000 -0.00009 0.00007 -0.00001 1.80327 A22 2.00672 -0.00001 0.00001 -0.00001 0.00000 2.00672 A23 2.19882 0.00000 -0.00004 0.00001 -0.00003 2.19880 A24 2.07734 0.00000 0.00001 0.00000 0.00001 2.07735 A25 2.15740 0.00000 -0.00001 0.00000 -0.00001 2.15739 A26 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A27 1.97158 0.00000 0.00001 -0.00001 0.00000 1.97158 A28 2.15651 0.00000 0.00000 0.00001 0.00001 2.15652 A29 2.15358 0.00000 -0.00002 0.00000 -0.00002 2.15356 A30 1.97303 0.00000 0.00002 -0.00001 0.00001 1.97304 A31 1.69168 0.00001 0.00003 0.00003 0.00007 1.69175 A32 1.86864 0.00000 -0.00007 0.00007 0.00000 1.86864 A33 1.94252 -0.00001 -0.00007 -0.00007 -0.00014 1.94238 A34 2.03442 0.00000 -0.00009 0.00003 -0.00006 2.03437 D1 0.88555 0.00000 -0.00003 -0.00006 -0.00008 0.88547 D2 3.12359 0.00000 0.00013 0.00000 0.00014 3.12372 D3 -1.05789 -0.00001 -0.00001 -0.00003 -0.00004 -1.05793 D4 -2.24978 0.00000 0.00014 -0.00012 0.00002 -2.24976 D5 -0.01174 0.00001 0.00030 -0.00006 0.00024 -0.01150 D6 2.08997 0.00000 0.00016 -0.00010 0.00006 2.09003 D7 0.03621 0.00001 -0.00003 0.00007 0.00005 0.03626 D8 -3.13224 0.00000 -0.00045 -0.00012 -0.00057 -3.13281 D9 -3.11211 0.00000 -0.00021 0.00014 -0.00006 -3.11218 D10 0.00262 0.00000 -0.00063 -0.00005 -0.00068 0.00194 D11 -0.87298 0.00000 -0.00003 0.00009 0.00007 -0.87291 D12 2.27944 0.00001 0.00003 0.00031 0.00034 2.27978 D13 -3.12019 -0.00001 -0.00019 -0.00001 -0.00020 -3.12039 D14 0.03223 -0.00001 -0.00013 0.00021 0.00008 0.03230 D15 1.07964 -0.00001 -0.00006 0.00004 -0.00002 1.07962 D16 -2.05113 0.00000 0.00000 0.00026 0.00026 -2.05088 D17 0.93824 0.00001 -0.00007 -0.00001 -0.00008 0.93816 D18 2.94252 0.00000 -0.00016 -0.00005 -0.00021 2.94231 D19 -1.08068 0.00000 -0.00013 -0.00007 -0.00020 -1.08088 D20 0.92360 -0.00001 -0.00022 -0.00012 -0.00033 0.92327 D21 3.08456 0.00001 -0.00011 0.00000 -0.00011 3.08445 D22 -1.19435 0.00000 -0.00019 -0.00004 -0.00024 -1.19459 D23 -0.00222 0.00000 0.00011 -0.00010 0.00001 -0.00221 D24 -3.14053 0.00000 0.00019 -0.00033 -0.00014 -3.14067 D25 3.12824 -0.00001 0.00005 -0.00033 -0.00027 3.12797 D26 -0.01007 -0.00001 0.00013 -0.00055 -0.00043 -0.01050 D27 -0.00261 0.00000 0.00004 0.00001 0.00004 -0.00256 D28 3.12038 -0.00001 -0.00009 -0.00037 -0.00047 3.11992 D29 -3.13198 0.00001 0.00010 0.00026 0.00036 -3.13162 D30 -0.00899 -0.00001 -0.00003 -0.00013 -0.00015 -0.00914 D31 0.88003 -0.00001 -0.00017 0.00004 -0.00013 0.87990 D32 -3.14061 0.00001 0.00001 0.00005 0.00006 -3.14055 D33 -1.14019 0.00001 -0.00009 0.00013 0.00003 -1.14016 D34 -2.26471 -0.00001 -0.00024 0.00025 0.00001 -2.26470 D35 -0.00216 0.00000 -0.00007 0.00027 0.00021 -0.00196 D36 1.99825 0.00001 -0.00017 0.00034 0.00018 1.99843 D37 3.12979 0.00001 -0.00005 0.00037 0.00032 3.13011 D38 0.00183 -0.00001 -0.00009 -0.00003 -0.00012 0.00170 D39 -0.00822 0.00001 0.00003 0.00013 0.00015 -0.00807 D40 -3.13619 0.00000 -0.00001 -0.00028 -0.00029 -3.13648 D41 -0.92838 0.00001 0.00013 0.00000 0.00014 -0.92824 D42 2.23807 0.00001 0.00053 0.00018 0.00071 2.23877 D43 3.09580 0.00000 0.00004 0.00006 0.00009 3.09590 D44 -0.02094 0.00001 0.00043 0.00023 0.00066 -0.02027 D45 1.10923 0.00000 0.00018 -0.00004 0.00014 1.10937 D46 -2.00751 0.00001 0.00057 0.00014 0.00071 -2.00680 D47 0.99974 -0.00001 -0.00017 -0.00012 -0.00028 0.99945 D48 -1.04236 0.00000 -0.00025 -0.00003 -0.00028 -1.04264 D49 3.12297 -0.00001 -0.00025 -0.00013 -0.00038 3.12260 D50 0.06175 0.00000 0.00021 0.00005 0.00026 0.06201 D51 -1.88230 0.00000 0.00029 -0.00002 0.00027 -1.88203 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-5.556014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.51 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1044 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1085 -DE/DX = 0.0 ! ! R13 R(5,16) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,19) 1.082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7023 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1012 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6722 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1417 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9743 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.8311 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0129 -DE/DX = 0.0 ! ! A8 A(3,2,15) 104.0215 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.073 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3667 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6007 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0294 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3516 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5927 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0554 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7491 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3355 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.3604 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.703 -DE/DX = 0.0 ! ! A20 A(6,5,16) 106.8104 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3203 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9765 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9834 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0228 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6098 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4193 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9634 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.559 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.3908 -DE/DX = 0.0 ! ! A30 A(14,11,19) 113.0462 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.9263 -DE/DX = 0.0 ! ! A32 A(2,15,17) 107.065 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.2983 -DE/DX = 0.0 ! ! A34 A(5,16,15) 116.564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7383 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9684 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -60.6127 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9026 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.6726 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 119.7464 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0748 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -179.464 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.3108 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1503 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.018 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.6021 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7736 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8464 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 61.8587 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -117.5213 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) 53.7571 -DE/DX = 0.0 ! ! D18 D(1,2,15,17) 168.5939 -DE/DX = 0.0 ! ! D19 D(3,2,15,16) -61.9185 -DE/DX = 0.0 ! ! D20 D(3,2,15,17) 52.9183 -DE/DX = 0.0 ! ! D21 D(9,2,15,16) 176.7321 -DE/DX = 0.0 ! ! D22 D(9,2,15,17) -68.4311 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.127 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9391 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.2351 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.577 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -0.1493 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 178.7847 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.4491 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -0.5151 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.422 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -179.9437 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -65.3283 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7583 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -0.124 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 114.4914 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 179.3237 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 0.1046 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -0.4712 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -179.6903 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1922 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 128.2318 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 177.3765 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -1.1995 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 63.5542 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -115.0218 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 57.2808 -DE/DX = 0.0 ! ! D48 D(6,5,16,15) -59.7231 -DE/DX = 0.0 ! ! D49 D(12,5,16,15) 178.9332 -DE/DX = 0.0 ! ! D50 D(2,15,16,5) 3.538 -DE/DX = 0.0 ! ! D51 D(17,15,16,5) -107.8476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065987 -1.767307 0.859148 2 6 0 0.268663 -1.249442 -0.500511 3 6 0 1.196792 -0.063410 -0.391254 4 6 0 0.702711 0.953767 0.570215 5 6 0 -0.624053 0.551921 1.209882 6 6 0 -0.497812 -0.858154 1.747733 7 1 0 2.656046 -0.713939 -1.802976 8 1 0 0.059118 -2.824592 1.057818 9 1 0 0.636947 -2.023151 -1.197304 10 6 0 2.322356 0.037249 -1.102598 11 6 0 1.312981 2.101242 0.867871 12 1 0 -1.024104 1.289805 1.933900 13 1 0 -0.774494 -1.054518 2.772493 14 1 0 0.917382 2.824653 1.567053 15 16 0 -1.336416 -0.513779 -1.143499 16 8 0 -1.634052 0.516604 0.178450 17 8 0 -1.008707 0.244929 -2.342028 18 1 0 2.986258 0.888266 -1.048959 19 1 0 2.250500 2.409636 0.424301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492932 0.000000 3 C 2.461987 1.509978 0.000000 4 C 2.842291 2.487767 1.484314 0.000000 5 C 2.411072 2.639563 2.501549 1.526747 0.000000 6 C 1.342615 2.407320 2.842283 2.472016 1.514441 7 H 3.950436 2.771782 2.132034 3.496970 4.630201 8 H 1.083039 2.225622 3.319374 3.863673 3.448287 9 H 2.188280 1.104436 2.191741 3.462729 3.743749 10 C 3.578973 2.497145 1.335303 2.502311 3.780711 11 C 4.106982 3.766982 2.506914 1.333314 2.503891 12 H 3.379203 3.747717 3.488541 2.225859 1.108475 13 H 2.161236 3.440745 3.857144 3.326465 2.246114 14 H 4.749130 4.614532 3.500564 2.130724 2.769279 15 S 2.682521 1.879073 2.680643 3.041143 2.679847 16 O 2.852792 2.683324 2.945277 2.409368 1.444020 17 O 3.896837 2.693698 2.960543 3.451459 3.585843 18 H 4.473157 3.500844 2.130833 2.800107 4.271983 19 H 4.796045 4.262840 2.809161 2.129905 3.511595 6 7 8 9 10 6 C 0.000000 7 H 4.751332 0.000000 8 H 2.157089 4.402617 0.000000 9 H 3.364245 2.481458 2.462066 0.000000 10 C 4.108465 1.079890 4.240257 2.663609 0.000000 11 C 3.579267 4.106397 5.086462 4.661822 3.026823 12 H 2.219318 5.614511 4.343864 4.851722 4.689138 13 H 1.079464 5.728832 2.601573 4.323159 5.079248 14 H 3.949492 5.186683 5.736716 5.587622 4.107385 15 S 3.030029 4.051509 3.483270 2.485008 3.700259 16 O 2.375636 4.883157 3.847558 3.674301 4.186171 17 O 4.266609 3.826280 4.703314 3.027005 3.560238 18 H 4.796896 1.801289 5.176096 3.744010 1.080682 19 H 4.470251 3.857714 5.709698 4.988262 2.822199 11 12 13 14 15 11 C 0.000000 12 H 2.693847 0.000000 13 H 4.236030 2.502278 0.000000 14 H 1.081054 2.501940 4.400397 0.000000 15 S 4.231223 3.580620 3.992887 4.855083 0.000000 16 O 3.416340 2.012829 3.152192 3.710138 1.702300 17 O 4.374881 4.401768 5.282210 5.064160 1.455851 18 H 2.818760 5.014149 5.702732 3.856600 4.545347 19 H 1.082037 3.775704 5.163812 1.804252 4.885726 16 17 18 19 16 O 0.000000 17 O 2.611068 0.000000 18 H 4.794990 4.248018 0.000000 19 H 4.328251 4.791760 2.241964 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348968 0.985989 1.704447 2 6 0 -0.458535 -0.401400 1.164086 3 6 0 0.851733 -0.822408 0.542812 4 6 0 1.376213 0.188628 -0.408984 5 6 0 0.460163 1.404216 -0.527965 6 6 0 0.140326 1.910716 0.862968 7 1 0 1.034961 -2.709409 1.518118 8 1 0 -0.656767 1.171550 2.726113 9 1 0 -0.847832 -1.136521 1.890602 10 6 0 1.441823 -1.985989 0.827258 11 6 0 2.509557 0.085915 -1.103756 12 1 0 0.820643 2.180644 -1.232188 13 1 0 0.294467 2.955082 1.088324 14 1 0 2.855628 0.839370 -1.797454 15 16 0 -1.630052 -0.257014 -0.297973 16 8 0 -0.788463 0.977169 -1.114274 17 8 0 -1.560974 -1.515467 -1.026688 18 1 0 2.369367 -2.308860 0.376381 19 1 0 3.171992 -0.767253 -1.039827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572772 1.1199933 0.9691264 ********************************************************************** 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 -- -1.17309 -1.11269 -1.03890 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86571 -0.79889 -0.78179 -0.71128 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51912 -0.50480 -0.49426 Alpha occ. eigenvalues -- -0.47268 -0.46710 -0.45292 -0.43334 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13605 0.14833 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843454 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821080 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360109 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311795 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851074 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835801 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843076 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822526 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572410 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652690 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837233 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839297 Mulliken charges: 1 1 C -0.095662 2 C -0.414655 3 C 0.087688 4 C -0.047100 5 C 0.156546 6 C -0.250205 7 H 0.160812 8 H 0.149668 9 H 0.178920 10 C -0.360109 11 C -0.311795 12 H 0.148926 13 H 0.164199 14 H 0.156924 15 S 1.177474 16 O -0.572410 17 O -0.652690 18 H 0.162767 19 H 0.160703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054006 2 C -0.235735 3 C 0.087688 4 C -0.047100 5 C 0.305472 6 C -0.086006 10 C -0.036531 11 C 0.005832 15 S 1.177474 16 O -0.572410 17 O -0.652690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7581 Y= 1.5128 Z= 3.5028 Tot= 3.8901 N-N= 3.528231980612D+02 E-N=-6.337184777499D+02 KE=-3.453660933387D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0659868996,-1.767306556,0.8591477535|C,0.26866 32225,-1.2494422268,-0.5005105985|C,1.1967922871,-0.063409946,-0.39125 44928|C,0.7027112654,0.9537669174,0.570215344|C,-0.6240530604,0.551920 7709,1.2098817164|C,-0.4978121204,-0.8581540013,1.7477333751|H,2.65604 59434,-0.7139392315,-1.8029759708|H,0.0591175417,-2.8245923225,1.05781 77151|H,0.6369474868,-2.0231508216,-1.1973041428|C,2.3223556548,0.0372 485352,-1.1025979819|C,1.3129806933,2.1012422343,0.8678712665|H,-1.024 1043602,1.289805312,1.9338998502|H,-0.7744940015,-1.0545176758,2.77249 26691|H,0.9173820434,2.8246531598,1.567053066|S,-1.3364159883,-0.51377 8558,-1.1434994003|O,-1.6340515903,0.5166037006,0.1784503706|O,-1.0087 067933,0.2449288726,-2.3420283384|H,2.9862581105,0.8882655227,-1.04895 87357|H,2.2504997251,2.4096361139,0.4243012445||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0323588|RMSD=8.057e-009|RMSF=2.398e-005|Dipole=0.55 12673,-1.1169797,0.8893194|PG=C01 [X(C8H8O2S1)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:42:51 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0659868996,-1.767306556,0.8591477535 C,0,0.2686632225,-1.2494422268,-0.5005105985 C,0,1.1967922871,-0.063409946,-0.3912544928 C,0,0.7027112654,0.9537669174,0.570215344 C,0,-0.6240530604,0.5519207709,1.2098817164 C,0,-0.4978121204,-0.8581540013,1.7477333751 H,0,2.6560459434,-0.7139392315,-1.8029759708 H,0,0.0591175417,-2.8245923225,1.0578177151 H,0,0.6369474868,-2.0231508216,-1.1973041428 C,0,2.3223556548,0.0372485352,-1.1025979819 C,0,1.3129806933,2.1012422343,0.8678712665 H,0,-1.0241043602,1.289805312,1.9338998502 H,0,-0.7744940015,-1.0545176758,2.7724926691 H,0,0.9173820434,2.8246531598,1.567053066 S,0,-1.3364159883,-0.513778558,-1.1434994003 O,0,-1.6340515903,0.5166037006,0.1784503706 O,0,-1.0087067933,0.2449288726,-2.3420283384 H,0,2.9862581105,0.8882655227,-1.0489587357 H,0,2.2504997251,2.4096361139,0.4243012445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.51 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1044 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4843 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1085 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.082 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7023 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1012 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6722 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2255 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1417 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9743 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 104.8311 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0129 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 104.0215 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 110.073 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3667 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6007 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0294 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3516 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5927 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0554 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7491 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3355 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 108.3604 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.703 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 106.8104 calculate D2E/DX2 analytically ! ! A21 A(12,5,16) 103.3203 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9765 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9834 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0228 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6098 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.4193 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.9634 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.559 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.3908 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 113.0462 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 96.9263 calculate D2E/DX2 analytically ! ! A32 A(2,15,17) 107.065 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.2983 calculate D2E/DX2 analytically ! ! A34 A(5,16,15) 116.564 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7383 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.9684 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -60.6127 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.9026 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.6726 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 119.7464 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0748 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -179.464 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.3108 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.1503 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.018 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 130.6021 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -178.7736 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 1.8464 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 61.8587 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -117.5213 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,16) 53.7571 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,17) 168.5939 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,16) -61.9185 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,17) 52.9183 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,16) 176.7321 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,17) -68.4311 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.127 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -179.9391 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.2351 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -0.577 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -0.1493 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 178.7847 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -179.4491 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) -0.5151 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.422 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -179.9437 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) -65.3283 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -129.7583 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -0.124 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,16) 114.4914 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) 179.3237 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) 0.1046 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) -0.4712 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) -179.6903 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1922 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 128.2318 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 177.3765 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -1.1995 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) 63.5542 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,13) -115.0218 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,15) 57.2808 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,15) -59.7231 calculate D2E/DX2 analytically ! ! D49 D(12,5,16,15) 178.9332 calculate D2E/DX2 analytically ! ! D50 D(2,15,16,5) 3.538 calculate D2E/DX2 analytically ! ! D51 D(17,15,16,5) -107.8476 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 -0.065987 -1.767307 0.859148 2 6 0 0.268663 -1.249442 -0.500511 3 6 0 1.196792 -0.063410 -0.391254 4 6 0 0.702711 0.953767 0.570215 5 6 0 -0.624053 0.551921 1.209882 6 6 0 -0.497812 -0.858154 1.747733 7 1 0 2.656046 -0.713939 -1.802976 8 1 0 0.059118 -2.824592 1.057818 9 1 0 0.636947 -2.023151 -1.197304 10 6 0 2.322356 0.037249 -1.102598 11 6 0 1.312981 2.101242 0.867871 12 1 0 -1.024104 1.289805 1.933900 13 1 0 -0.774494 -1.054518 2.772493 14 1 0 0.917382 2.824653 1.567053 15 16 0 -1.336416 -0.513779 -1.143499 16 8 0 -1.634052 0.516604 0.178450 17 8 0 -1.008707 0.244929 -2.342028 18 1 0 2.986258 0.888266 -1.048959 19 1 0 2.250500 2.409636 0.424301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492932 0.000000 3 C 2.461987 1.509978 0.000000 4 C 2.842291 2.487767 1.484314 0.000000 5 C 2.411072 2.639563 2.501549 1.526747 0.000000 6 C 1.342615 2.407320 2.842283 2.472016 1.514441 7 H 3.950436 2.771782 2.132034 3.496970 4.630201 8 H 1.083039 2.225622 3.319374 3.863673 3.448287 9 H 2.188280 1.104436 2.191741 3.462729 3.743749 10 C 3.578973 2.497145 1.335303 2.502311 3.780711 11 C 4.106982 3.766982 2.506914 1.333314 2.503891 12 H 3.379203 3.747717 3.488541 2.225859 1.108475 13 H 2.161236 3.440745 3.857144 3.326465 2.246114 14 H 4.749130 4.614532 3.500564 2.130724 2.769279 15 S 2.682521 1.879073 2.680643 3.041143 2.679847 16 O 2.852792 2.683324 2.945277 2.409368 1.444020 17 O 3.896837 2.693698 2.960543 3.451459 3.585843 18 H 4.473157 3.500844 2.130833 2.800107 4.271983 19 H 4.796045 4.262840 2.809161 2.129905 3.511595 6 7 8 9 10 6 C 0.000000 7 H 4.751332 0.000000 8 H 2.157089 4.402617 0.000000 9 H 3.364245 2.481458 2.462066 0.000000 10 C 4.108465 1.079890 4.240257 2.663609 0.000000 11 C 3.579267 4.106397 5.086462 4.661822 3.026823 12 H 2.219318 5.614511 4.343864 4.851722 4.689138 13 H 1.079464 5.728832 2.601573 4.323159 5.079248 14 H 3.949492 5.186683 5.736716 5.587622 4.107385 15 S 3.030029 4.051509 3.483270 2.485008 3.700259 16 O 2.375636 4.883157 3.847558 3.674301 4.186171 17 O 4.266609 3.826280 4.703314 3.027005 3.560238 18 H 4.796896 1.801289 5.176096 3.744010 1.080682 19 H 4.470251 3.857714 5.709698 4.988262 2.822199 11 12 13 14 15 11 C 0.000000 12 H 2.693847 0.000000 13 H 4.236030 2.502278 0.000000 14 H 1.081054 2.501940 4.400397 0.000000 15 S 4.231223 3.580620 3.992887 4.855083 0.000000 16 O 3.416340 2.012829 3.152192 3.710138 1.702300 17 O 4.374881 4.401768 5.282210 5.064160 1.455851 18 H 2.818760 5.014149 5.702732 3.856600 4.545347 19 H 1.082037 3.775704 5.163812 1.804252 4.885726 16 17 18 19 16 O 0.000000 17 O 2.611068 0.000000 18 H 4.794990 4.248018 0.000000 19 H 4.328251 4.791760 2.241964 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348968 0.985989 1.704447 2 6 0 -0.458535 -0.401400 1.164086 3 6 0 0.851733 -0.822408 0.542812 4 6 0 1.376213 0.188628 -0.408984 5 6 0 0.460163 1.404216 -0.527965 6 6 0 0.140326 1.910716 0.862968 7 1 0 1.034961 -2.709409 1.518118 8 1 0 -0.656767 1.171550 2.726113 9 1 0 -0.847832 -1.136521 1.890602 10 6 0 1.441823 -1.985989 0.827258 11 6 0 2.509557 0.085915 -1.103756 12 1 0 0.820643 2.180644 -1.232188 13 1 0 0.294467 2.955082 1.088324 14 1 0 2.855628 0.839370 -1.797454 15 16 0 -1.630052 -0.257014 -0.297973 16 8 0 -0.788463 0.977169 -1.114274 17 8 0 -1.560974 -1.515467 -1.026688 18 1 0 2.369367 -2.308860 0.376381 19 1 0 3.171992 -0.767253 -1.039827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572772 1.1199933 0.9691264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8231980612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588208486E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11269 -1.03890 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86571 -0.79889 -0.78179 -0.71128 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51912 -0.50480 -0.49426 Alpha occ. eigenvalues -- -0.47268 -0.46710 -0.45292 -0.43334 -0.40921 Alpha occ. eigenvalues -- -0.39722 -0.38789 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13605 0.14833 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095663 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912313 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843454 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821080 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360109 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311795 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851074 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835801 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843076 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822526 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572410 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652690 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837233 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839297 Mulliken charges: 1 1 C -0.095663 2 C -0.414655 3 C 0.087687 4 C -0.047100 5 C 0.156546 6 C -0.250205 7 H 0.160812 8 H 0.149668 9 H 0.178920 10 C -0.360109 11 C -0.311795 12 H 0.148926 13 H 0.164199 14 H 0.156924 15 S 1.177474 16 O -0.572410 17 O -0.652690 18 H 0.162767 19 H 0.160703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054005 2 C -0.235735 3 C 0.087687 4 C -0.047100 5 C 0.305472 6 C -0.086006 10 C -0.036531 11 C 0.005832 15 S 1.177474 16 O -0.572410 17 O -0.652690 APT charges: 1 1 C -0.051643 2 C -0.547214 3 C 0.177739 4 C -0.046778 5 C 0.368573 6 C -0.365493 7 H 0.205941 8 H 0.173199 9 H 0.170813 10 C -0.468781 11 C -0.393397 12 H 0.104674 13 H 0.202672 14 H 0.202113 15 S 1.409769 16 O -0.773043 17 O -0.714714 18 H 0.175462 19 H 0.170114 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121556 2 C -0.376401 3 C 0.177739 4 C -0.046778 5 C 0.473248 6 C -0.162821 10 C -0.087378 11 C -0.021170 15 S 1.409769 16 O -0.773043 17 O -0.714714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7581 Y= 1.5128 Z= 3.5028 Tot= 3.8901 N-N= 3.528231980612D+02 E-N=-6.337184777388D+02 KE=-3.453660933714D+01 Exact polarizability: 89.177 7.493 110.064 -9.828 -12.794 79.813 Approx polarizability: 63.268 7.836 92.932 -10.000 -9.844 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8554 -0.1091 -0.0319 0.4148 1.4948 1.6547 Low frequencies --- 55.6721 111.0856 177.5316 Diagonal vibrational polarizability: 31.2639585 11.5932222 24.4120212 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 -- 55.6721 111.0856 177.5316 Red. masses -- 4.0860 6.3258 5.3468 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3194 4.3221 4.9936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.04 -0.02 -0.13 -0.02 0.16 0.00 -0.04 2 6 -0.04 -0.02 0.00 0.02 -0.11 -0.09 -0.01 -0.01 -0.02 3 6 0.01 0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 -0.03 4 6 -0.06 -0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 -0.08 5 6 0.01 0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 -0.13 6 6 0.02 -0.03 0.08 -0.04 -0.09 0.01 0.16 -0.04 -0.08 7 1 0.16 0.15 0.30 0.33 0.13 0.22 0.11 0.10 0.24 8 1 -0.06 -0.06 0.03 -0.04 -0.17 -0.02 0.30 0.02 0.00 9 1 -0.07 -0.04 -0.04 0.03 -0.16 -0.14 0.00 0.04 0.04 10 6 0.11 0.10 0.23 0.27 0.12 0.18 0.05 0.03 0.13 11 6 -0.19 -0.16 -0.23 0.09 0.06 0.02 0.11 0.06 0.18 12 1 0.04 0.03 0.10 0.03 0.01 0.04 -0.11 -0.14 -0.21 13 1 0.04 -0.04 0.11 -0.07 -0.09 0.04 0.31 -0.06 -0.10 14 1 -0.24 -0.21 -0.30 0.07 0.08 0.04 0.16 0.08 0.23 15 16 0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 0.06 16 8 -0.02 0.09 0.05 0.08 -0.07 -0.09 -0.22 0.07 0.09 17 8 0.12 0.05 -0.12 -0.41 0.07 -0.02 0.09 0.12 -0.21 18 1 0.16 0.14 0.30 0.37 0.24 0.31 0.07 0.03 0.17 19 1 -0.26 -0.23 -0.33 0.12 0.09 0.02 0.21 0.15 0.36 4 5 6 A A A Frequencies -- 226.3536 293.3167 302.7346 Red. masses -- 7.0773 6.4182 3.2786 Frc consts -- 0.2136 0.3253 0.1770 IR Inten -- 14.5728 5.2999 5.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.02 0.02 0.12 -0.01 -0.13 0.06 -0.07 2 6 0.11 -0.01 0.13 0.00 0.10 0.00 0.00 0.01 -0.01 3 6 0.09 0.00 0.11 0.03 0.10 0.04 0.00 0.05 0.00 4 6 0.04 0.00 0.08 0.10 0.08 0.04 0.03 0.03 -0.01 5 6 -0.02 -0.04 -0.02 0.06 0.05 0.07 0.05 0.03 0.01 6 6 -0.22 0.06 -0.10 0.20 0.10 0.07 0.02 0.05 0.00 7 1 0.02 -0.13 -0.13 -0.38 0.08 0.04 0.28 -0.04 -0.20 8 1 -0.21 0.15 -0.07 -0.03 0.12 -0.03 -0.32 0.10 -0.14 9 1 0.17 0.03 0.20 0.05 0.16 0.08 0.05 0.02 0.03 10 6 0.01 -0.09 -0.09 -0.18 0.01 0.07 0.13 0.08 -0.15 11 6 -0.04 -0.09 -0.04 0.00 0.12 -0.12 0.06 -0.22 0.09 12 1 0.01 -0.07 -0.04 -0.07 0.02 -0.03 0.01 0.01 -0.03 13 1 -0.46 0.13 -0.23 0.40 0.06 0.11 0.01 0.05 0.01 14 1 -0.10 -0.15 -0.14 -0.14 0.16 -0.15 0.27 -0.37 0.03 15 16 0.04 -0.02 0.19 0.02 -0.19 -0.03 -0.01 -0.05 -0.01 16 8 0.07 -0.15 -0.07 0.04 -0.08 0.17 -0.06 0.09 0.15 17 8 0.01 0.27 -0.31 -0.24 -0.09 -0.22 -0.07 -0.05 -0.01 18 1 -0.06 -0.11 -0.21 -0.20 -0.16 0.16 0.14 0.24 -0.26 19 1 -0.05 -0.10 -0.03 0.04 0.15 -0.26 -0.10 -0.35 0.25 7 8 9 A A A Frequencies -- 345.4226 363.6794 392.4237 Red. masses -- 3.5128 6.8692 2.6573 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8941 35.0510 2.5063 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 0.02 -0.02 -0.06 0.08 -0.05 2 6 -0.04 0.04 0.06 0.17 -0.01 0.05 -0.06 0.02 0.06 3 6 -0.07 0.05 0.05 0.11 -0.13 0.11 -0.05 -0.08 0.13 4 6 -0.09 0.08 0.07 -0.11 -0.06 0.06 -0.05 -0.11 0.10 5 6 -0.09 0.06 0.01 -0.05 0.03 -0.03 0.03 -0.08 0.00 6 6 0.02 0.03 0.05 -0.16 0.11 -0.10 0.13 0.00 -0.02 7 1 0.19 -0.03 -0.14 0.01 -0.11 0.15 0.37 -0.22 -0.13 8 1 0.60 -0.06 0.26 0.20 0.02 0.01 -0.18 0.18 -0.10 9 1 -0.11 0.07 0.04 0.03 0.06 0.04 -0.13 0.10 0.09 10 6 0.05 0.08 -0.09 0.02 -0.19 0.07 0.14 -0.05 -0.08 11 6 -0.09 -0.10 0.10 -0.10 0.02 0.08 -0.10 0.12 0.00 12 1 -0.09 0.07 0.02 0.11 -0.05 -0.03 0.09 -0.14 -0.04 13 1 0.13 0.01 0.07 -0.51 0.18 -0.21 0.30 -0.02 -0.03 14 1 0.02 -0.21 0.05 -0.17 0.01 0.03 -0.35 0.25 0.01 15 16 0.01 -0.03 -0.05 0.19 -0.01 -0.10 -0.02 0.02 -0.03 16 8 0.04 -0.10 -0.13 -0.16 0.26 0.04 0.02 -0.01 0.00 17 8 -0.04 -0.02 -0.07 -0.19 -0.07 -0.02 0.00 0.00 0.00 18 1 0.06 0.24 -0.19 -0.06 -0.32 0.00 0.13 0.20 -0.27 19 1 -0.20 -0.18 0.20 0.00 0.10 0.14 0.10 0.27 -0.14 10 11 12 A A A Frequencies -- 445.4292 470.6246 512.2326 Red. masses -- 3.3263 2.9833 3.6158 Frc consts -- 0.3888 0.3893 0.5590 IR Inten -- 12.2122 7.9454 10.0241 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.02 0.12 0.05 -0.02 0.00 0.05 0.21 2 6 0.02 0.00 -0.09 0.01 0.05 -0.05 0.04 0.10 0.14 3 6 0.15 0.05 0.14 -0.08 -0.13 -0.12 0.02 0.09 0.05 4 6 0.15 0.08 0.17 0.01 -0.05 0.01 0.08 -0.11 -0.12 5 6 -0.01 -0.04 0.00 0.07 0.02 0.10 0.01 -0.16 0.05 6 6 -0.03 0.03 -0.04 -0.11 0.17 -0.02 -0.09 -0.08 0.03 7 1 -0.28 -0.29 -0.42 0.18 0.01 0.13 0.24 0.22 0.28 8 1 0.24 -0.09 0.03 0.20 -0.02 0.02 0.02 0.13 0.20 9 1 -0.04 -0.02 -0.13 0.01 0.11 0.02 0.01 0.04 0.04 10 6 0.01 -0.07 -0.01 0.06 -0.03 0.02 -0.01 0.05 -0.03 11 6 0.01 -0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 1 -0.05 -0.09 -0.08 0.07 -0.05 0.03 -0.02 -0.10 0.08 13 1 -0.11 0.04 -0.07 -0.44 0.24 -0.13 -0.24 -0.01 -0.19 14 1 -0.23 -0.23 -0.39 0.19 0.27 0.36 0.02 -0.01 -0.14 15 16 -0.13 0.03 -0.05 -0.09 -0.01 -0.02 -0.04 0.03 -0.10 16 8 -0.07 0.00 0.05 0.08 -0.06 0.11 -0.05 -0.03 0.04 17 8 0.05 -0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.03 18 1 0.18 0.05 0.24 0.09 0.04 0.03 -0.27 -0.13 -0.45 19 1 0.12 0.06 0.09 -0.18 -0.16 -0.40 0.31 0.14 0.04 13 14 15 A A A Frequencies -- 562.0191 614.5755 618.2696 Red. masses -- 2.7382 1.8395 1.2965 Frc consts -- 0.5096 0.4093 0.2920 IR Inten -- 9.0126 6.2583 5.1435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 -0.10 -0.02 0.00 0.02 2 6 0.14 0.06 -0.07 -0.04 -0.10 0.02 0.02 0.00 0.04 3 6 0.15 -0.05 0.00 0.00 0.05 0.06 0.03 0.03 0.05 4 6 -0.05 0.03 -0.02 0.01 0.07 0.07 0.05 0.03 0.04 5 6 -0.10 0.04 0.06 0.06 0.06 -0.05 -0.02 -0.03 -0.03 6 6 0.07 0.08 0.11 0.00 -0.03 -0.07 0.02 -0.06 -0.02 7 1 0.16 0.16 0.39 0.28 0.29 0.45 -0.07 -0.05 -0.10 8 1 -0.24 -0.02 -0.04 0.12 -0.05 -0.08 -0.02 0.05 0.01 9 1 0.14 0.04 -0.08 -0.06 -0.10 0.00 0.00 -0.02 0.02 10 6 0.06 -0.12 0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 11 6 -0.03 -0.02 0.04 -0.04 0.01 0.01 0.01 0.00 -0.01 12 1 -0.13 0.06 0.07 0.01 0.02 -0.12 -0.05 -0.04 -0.05 13 1 0.32 0.02 0.19 -0.08 -0.04 0.01 0.10 -0.07 -0.03 14 1 0.12 -0.08 0.07 -0.03 0.01 0.01 0.34 0.29 0.47 15 16 -0.07 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.01 -0.01 16 8 -0.02 -0.05 -0.09 0.03 -0.02 0.07 -0.06 0.01 -0.03 17 8 0.02 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 18 1 -0.21 -0.48 -0.25 -0.38 -0.27 -0.52 0.02 0.02 0.04 19 1 -0.14 -0.11 0.10 -0.09 -0.03 -0.05 -0.34 -0.32 -0.54 16 17 18 A A A Frequencies -- 630.3263 698.0884 751.3085 Red. masses -- 6.4599 3.5321 4.7983 Frc consts -- 1.5122 1.0142 1.5958 IR Inten -- 59.8272 47.3832 3.1259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 0.04 -0.03 0.00 0.01 -0.04 -0.06 2 6 -0.07 0.04 -0.06 0.15 -0.10 0.28 -0.05 0.01 -0.15 3 6 0.00 0.02 0.07 0.03 0.02 -0.01 0.18 0.17 0.28 4 6 0.09 -0.06 0.04 -0.10 0.03 -0.09 -0.21 -0.17 -0.27 5 6 0.07 0.00 0.00 0.09 0.11 -0.04 0.04 0.02 0.01 6 6 -0.04 0.00 0.02 0.06 -0.05 -0.03 -0.03 0.05 0.02 7 1 0.24 0.05 0.17 -0.28 -0.06 -0.20 -0.21 -0.19 -0.34 8 1 0.25 -0.07 0.13 -0.35 0.26 -0.16 0.25 -0.22 0.05 9 1 -0.04 0.06 0.01 0.30 -0.07 0.34 -0.16 -0.04 -0.23 10 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 6 0.06 -0.01 -0.04 -0.05 0.03 0.03 -0.02 0.01 0.04 12 1 0.47 0.05 0.25 0.09 0.15 0.01 0.08 0.05 0.06 13 1 -0.07 0.02 -0.01 -0.27 0.01 -0.04 -0.13 0.05 0.06 14 1 -0.05 0.09 0.01 0.04 -0.03 0.02 0.20 0.22 0.37 15 16 -0.12 -0.15 0.12 -0.12 -0.01 -0.05 -0.01 -0.01 0.02 16 8 0.10 0.37 -0.26 0.09 0.04 -0.03 0.09 -0.03 0.07 17 8 0.00 -0.09 -0.03 0.01 -0.03 -0.02 0.01 0.00 0.01 18 1 -0.16 -0.04 -0.33 0.14 0.01 0.32 -0.03 0.02 -0.07 19 1 0.12 0.03 -0.22 -0.07 0.02 0.18 -0.02 0.01 0.02 19 20 21 A A A Frequencies -- 821.3041 837.5824 864.4774 Red. masses -- 2.3181 3.9214 1.8653 Frc consts -- 0.9213 1.6209 0.8213 IR Inten -- 14.0402 3.1133 15.1118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.07 -0.13 0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 -0.08 0.14 -0.03 0.14 -0.06 0.09 -0.04 0.03 3 6 -0.02 -0.06 0.05 0.06 -0.08 -0.05 0.02 0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 0.05 5 6 -0.05 0.10 0.00 0.08 0.07 -0.16 -0.01 -0.11 0.05 6 6 -0.09 0.10 0.00 -0.09 -0.20 -0.12 -0.07 0.03 -0.03 7 1 0.13 -0.20 -0.02 -0.02 -0.01 0.05 -0.27 0.27 0.00 8 1 0.52 -0.03 0.12 0.42 0.13 0.32 0.41 -0.12 0.10 9 1 -0.06 0.03 0.23 -0.04 0.08 -0.12 0.33 -0.07 0.11 10 6 0.02 -0.08 0.04 0.08 -0.10 0.00 0.00 0.09 -0.05 11 6 0.12 0.00 -0.08 -0.08 0.05 0.02 -0.05 -0.03 0.06 12 1 -0.12 0.14 0.01 0.05 0.12 -0.12 0.19 -0.18 0.05 13 1 0.51 -0.06 0.33 0.35 -0.25 -0.13 0.51 -0.08 0.08 14 1 0.20 -0.07 -0.10 0.09 -0.09 -0.03 -0.24 0.10 0.09 15 16 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.11 0.01 0.12 0.03 0.03 0.02 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 0.08 -0.24 0.14 -0.02 -0.13 0.12 19 1 0.12 0.00 -0.01 -0.22 -0.07 0.18 0.06 0.06 -0.07 22 23 24 A A A Frequencies -- 932.0160 948.8039 966.8487 Red. masses -- 1.7886 1.5846 1.5875 Frc consts -- 0.9154 0.8405 0.8743 IR Inten -- 7.2888 9.8312 3.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.03 -0.03 -0.01 -0.14 0.02 -0.05 2 6 0.08 0.05 -0.03 0.12 0.02 -0.05 0.06 0.02 -0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.01 4 6 0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 5 6 0.02 0.15 -0.09 0.00 -0.05 0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.01 -0.03 0.12 -0.04 0.05 7 1 0.11 -0.10 -0.02 0.37 -0.33 -0.06 0.14 -0.13 -0.02 8 1 -0.18 -0.05 -0.01 -0.13 -0.10 -0.05 0.63 -0.19 0.23 9 1 0.12 -0.01 -0.05 0.26 -0.02 0.01 0.26 0.00 0.09 10 6 -0.03 0.00 0.02 -0.11 0.00 0.08 -0.04 -0.01 0.03 11 6 0.03 -0.12 0.05 -0.02 0.06 -0.02 -0.01 -0.01 0.01 12 1 -0.11 0.15 -0.11 0.09 -0.07 0.03 -0.05 0.03 -0.01 13 1 0.13 -0.10 0.26 0.30 -0.08 0.03 -0.53 0.09 -0.12 14 1 -0.47 0.26 0.15 0.21 -0.13 -0.07 -0.06 0.02 0.01 15 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.02 -0.03 0.01 0.03 0.01 0.02 -0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.01 0.18 -0.08 -0.05 0.52 -0.26 -0.01 0.19 -0.09 19 1 0.41 0.20 -0.38 -0.21 -0.09 0.19 0.02 0.01 -0.03 25 26 27 A A A Frequencies -- 1029.6189 1035.9215 1041.9957 Red. masses -- 1.3837 3.1429 1.4148 Frc consts -- 0.8643 1.9872 0.9051 IR Inten -- 15.1002 66.6496 132.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 2 6 0.01 -0.01 0.01 0.04 0.06 0.01 -0.01 -0.01 -0.01 3 6 0.03 0.03 0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 4 6 -0.01 -0.01 -0.02 -0.03 -0.06 -0.01 -0.02 -0.01 -0.04 5 6 -0.03 -0.01 -0.01 0.29 0.08 0.07 -0.06 -0.01 0.01 6 6 0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 -0.02 -0.01 7 1 0.34 0.28 0.50 -0.09 0.10 0.02 -0.08 -0.11 -0.15 8 1 0.01 0.00 0.00 0.09 -0.04 0.03 -0.02 0.05 -0.03 9 1 -0.05 -0.04 -0.06 -0.15 0.06 -0.09 0.06 0.03 0.06 10 6 -0.09 -0.07 -0.12 0.01 0.02 -0.03 0.02 0.02 0.04 11 6 0.03 0.02 0.04 0.02 0.10 0.04 0.08 0.05 0.12 12 1 -0.03 0.01 0.00 0.45 -0.13 -0.01 -0.10 0.11 0.11 13 1 -0.01 0.01 -0.04 0.08 -0.11 0.44 -0.01 0.01 -0.12 14 1 -0.10 -0.07 -0.13 -0.01 -0.26 -0.33 -0.37 -0.26 -0.45 15 16 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 16 8 0.02 0.01 0.01 -0.20 -0.08 -0.08 0.04 0.01 0.02 17 8 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 18 1 0.34 0.30 0.49 0.03 -0.05 0.08 -0.10 -0.07 -0.16 19 1 -0.08 -0.08 -0.15 -0.32 -0.20 -0.06 -0.28 -0.27 -0.52 28 29 30 A A A Frequencies -- 1060.9335 1074.0325 1091.9156 Red. masses -- 2.0685 2.3348 1.9734 Frc consts -- 1.3718 1.5868 1.3863 IR Inten -- 9.5843 138.3140 119.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 -0.01 0.04 -0.01 0.03 -0.04 -0.03 2 6 -0.01 0.09 -0.03 0.02 -0.06 0.02 -0.06 0.06 -0.04 3 6 0.01 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.03 4 6 0.00 0.02 0.00 -0.01 0.03 -0.02 0.01 -0.01 0.01 5 6 -0.01 0.02 0.15 0.01 0.01 0.12 -0.03 -0.02 -0.02 6 6 -0.01 -0.12 -0.10 0.01 -0.03 -0.08 -0.01 -0.04 0.01 7 1 0.02 0.03 0.04 0.10 -0.09 0.00 0.01 0.08 0.08 8 1 0.08 0.27 -0.13 0.16 0.39 -0.03 -0.11 -0.17 -0.04 9 1 0.05 0.35 0.28 -0.24 -0.34 -0.42 0.45 0.43 0.64 10 6 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.03 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 0.00 0.01 -0.01 12 1 -0.02 0.44 0.60 -0.10 0.26 0.33 -0.11 0.02 -0.03 13 1 0.00 -0.13 0.00 0.14 0.02 -0.31 -0.11 -0.06 0.20 14 1 -0.01 0.08 0.10 -0.10 0.08 0.08 0.05 -0.01 0.01 15 16 0.00 -0.05 -0.02 0.00 0.09 0.06 0.01 0.09 0.04 16 8 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 17 8 0.00 0.10 0.05 0.01 -0.17 -0.10 0.00 -0.15 -0.09 18 1 0.03 0.00 0.04 0.00 0.13 -0.05 0.05 -0.06 0.09 19 1 0.10 0.07 0.06 0.11 0.07 -0.01 -0.02 -0.01 0.03 31 32 33 A A A Frequencies -- 1118.4382 1145.9373 1195.4194 Red. masses -- 1.7413 1.1682 1.4678 Frc consts -- 1.2834 0.9038 1.2358 IR Inten -- 52.3571 3.5736 6.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 -0.06 -0.05 0.03 -0.01 -0.04 0.00 0.04 3 6 0.05 0.02 0.00 0.05 0.01 -0.04 0.09 0.02 -0.07 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.03 0.12 -0.05 5 6 0.08 0.03 0.01 -0.06 0.01 0.03 -0.03 -0.02 -0.01 6 6 0.00 0.04 0.00 0.01 -0.02 -0.02 0.00 0.00 0.02 7 1 0.12 -0.07 0.03 0.06 -0.06 -0.01 0.15 -0.14 -0.01 8 1 -0.09 0.08 0.03 0.12 0.62 -0.08 -0.04 -0.10 0.00 9 1 0.73 -0.29 0.21 0.22 -0.21 -0.10 -0.32 0.32 0.18 10 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.03 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.03 12 1 0.16 0.04 0.08 0.12 -0.30 -0.22 0.69 -0.31 0.04 13 1 0.17 0.10 -0.39 -0.23 -0.09 0.51 0.01 0.01 -0.09 14 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 -0.15 0.09 0.06 15 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.01 17 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 0.10 -0.06 19 1 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.12 0.06 -0.12 34 35 36 A A A Frequencies -- 1198.7190 1225.3083 1257.9002 Red. masses -- 1.4943 2.2651 1.8283 Frc consts -- 1.2651 2.0037 1.7045 IR Inten -- 20.2936 13.8236 41.9579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.04 -0.07 2 6 0.02 0.00 0.00 0.05 0.01 -0.03 -0.08 0.19 0.13 3 6 -0.04 -0.01 0.02 -0.06 -0.01 0.05 0.01 0.00 -0.02 4 6 0.03 -0.06 0.05 0.02 -0.09 0.02 -0.01 0.04 -0.02 5 6 -0.10 0.02 -0.13 -0.13 0.21 0.13 -0.01 -0.02 0.05 6 6 0.03 0.02 0.01 0.03 -0.08 -0.06 0.01 -0.01 -0.06 7 1 -0.07 0.07 0.01 -0.13 0.12 0.01 0.17 -0.16 -0.04 8 1 -0.03 -0.03 0.00 -0.04 -0.13 0.01 -0.14 -0.61 0.00 9 1 0.12 -0.21 -0.15 0.06 0.02 0.01 0.27 -0.47 -0.34 10 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.02 -0.02 0.00 11 6 0.01 0.02 -0.02 0.03 0.02 -0.03 0.00 -0.01 0.01 12 1 0.62 0.28 0.58 0.33 -0.45 -0.35 -0.01 -0.05 -0.01 13 1 -0.11 0.01 0.15 0.12 0.03 -0.54 -0.01 -0.02 0.02 14 1 0.14 -0.06 -0.03 0.23 -0.14 -0.08 -0.06 0.03 0.01 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.04 0.04 0.01 -0.01 0.00 0.01 0.01 0.00 17 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.05 0.02 0.00 -0.02 0.02 0.02 -0.21 0.13 19 1 -0.03 -0.02 0.01 0.10 0.05 -0.05 0.02 0.01 -0.01 37 38 39 A A A Frequencies -- 1311.3016 1312.6374 1330.4487 Red. masses -- 2.2612 2.4181 1.1561 Frc consts -- 2.2909 2.4548 1.2057 IR Inten -- 16.4766 0.1827 18.1368 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.07 0.00 -0.03 -0.01 0.00 -0.01 -0.01 2 6 -0.01 -0.13 -0.02 -0.09 0.03 0.08 -0.03 0.03 0.02 3 6 0.03 0.00 -0.02 0.18 0.03 -0.14 0.04 -0.03 -0.01 4 6 0.00 0.00 -0.01 0.06 -0.20 0.08 -0.04 0.02 0.01 5 6 -0.03 0.01 0.09 -0.02 0.08 -0.03 0.02 -0.02 -0.01 6 6 0.05 -0.04 -0.18 0.00 0.01 0.02 0.00 0.01 0.01 7 1 -0.08 0.06 0.03 -0.14 0.11 0.03 -0.39 0.27 0.10 8 1 -0.18 -0.60 0.12 -0.05 -0.12 0.00 -0.01 -0.03 0.00 9 1 -0.09 0.03 0.06 -0.16 0.08 0.04 0.05 -0.07 -0.04 10 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.04 0.01 11 6 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.04 0.00 0.03 12 1 -0.04 -0.02 0.02 -0.14 0.15 0.02 -0.06 0.04 0.02 13 1 -0.22 -0.13 0.59 0.05 0.04 -0.19 0.00 0.00 0.00 14 1 -0.03 0.02 0.01 -0.24 0.17 0.06 0.38 -0.29 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.14 -0.09 0.03 0.42 -0.26 0.05 0.43 -0.28 19 1 -0.01 -0.01 0.03 -0.37 -0.26 0.41 0.28 0.23 -0.33 40 41 42 A A A Frequencies -- 1350.8295 1737.0994 1790.8869 Red. masses -- 1.4494 8.5744 9.7417 Frc consts -- 1.5582 15.2442 18.4086 IR Inten -- 40.2266 6.4251 6.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.21 0.44 -0.33 0.00 -0.02 0.00 2 6 0.01 0.02 -0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.01 3 6 -0.07 -0.06 0.08 0.00 0.01 -0.01 -0.29 0.54 -0.12 4 6 0.01 0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 -0.12 5 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 0.40 0.00 0.01 0.00 7 1 -0.44 0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 0.18 8 1 0.02 0.04 -0.01 0.06 -0.11 -0.29 0.00 0.01 -0.01 9 1 0.14 -0.11 -0.06 0.02 -0.16 -0.17 -0.09 0.07 0.03 10 6 0.05 -0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 0.11 11 6 0.06 -0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 0.13 12 1 0.13 -0.10 -0.03 0.02 -0.16 -0.15 0.02 -0.04 0.01 13 1 0.00 0.00 0.00 -0.03 -0.30 -0.12 0.00 0.01 0.00 14 1 -0.42 0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 -0.12 19 1 -0.21 -0.20 0.27 0.00 0.00 0.00 -0.08 0.11 -0.01 43 44 45 A A A Frequencies -- 1803.5091 2705.2904 2720.3826 Red. masses -- 9.9223 1.0676 1.0706 Frc consts -- 19.0151 4.6034 4.6679 IR Inten -- 0.4994 55.6020 39.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.05 0.04 3 6 0.08 -0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 -0.02 -0.05 0.05 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.01 0.10 -0.07 0.00 0.00 0.00 -0.07 -0.15 0.14 8 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 0.02 0.10 9 1 0.03 -0.06 0.01 0.02 0.03 -0.03 0.34 0.63 -0.62 10 6 -0.09 0.19 -0.05 0.00 0.00 0.00 0.02 0.01 -0.02 11 6 -0.42 0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 -0.04 -0.03 0.34 0.70 -0.62 -0.01 -0.03 0.03 13 1 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 14 1 -0.10 -0.18 0.18 -0.03 -0.06 0.06 -0.01 -0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.03 0.05 0.00 0.00 0.00 -0.16 0.07 0.07 19 1 -0.16 0.22 -0.02 0.04 -0.04 0.00 0.02 -0.03 0.00 46 47 48 A A A Frequencies -- 2723.7109 2729.3959 2757.8921 Red. masses -- 1.0943 1.0933 1.0723 Frc consts -- 4.7833 4.7987 4.8051 IR Inten -- 79.1656 76.3614 100.4753 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 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 7 1 -0.03 -0.07 0.06 0.20 0.45 -0.40 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.25 0.14 0.83 9 1 -0.03 -0.06 0.06 0.10 0.18 -0.18 -0.03 -0.06 0.06 10 6 0.01 0.00 -0.01 -0.06 -0.02 0.05 0.00 0.00 0.00 11 6 -0.02 0.08 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 -0.03 -0.07 0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.45 -0.09 14 1 -0.25 -0.43 0.43 -0.05 -0.08 0.08 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.04 0.05 0.60 -0.25 -0.27 -0.02 0.01 0.01 19 1 0.47 -0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0035 2781.0492 2789.7340 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4969 169.4700 124.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.02 -0.02 0.12 0.22 -0.21 0.24 0.44 -0.42 8 1 -0.13 0.07 0.42 -0.01 0.00 0.03 0.02 -0.01 -0.05 9 1 -0.02 -0.04 0.04 0.00 0.01 -0.01 0.02 0.03 -0.03 10 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.02 -0.05 0.01 11 6 0.01 0.00 0.00 -0.05 0.00 0.03 0.02 0.00 -0.02 12 1 0.02 0.04 -0.04 0.01 0.02 -0.02 -0.01 -0.01 0.01 13 1 0.13 0.85 0.17 0.01 0.06 0.01 -0.01 -0.07 -0.01 14 1 -0.02 -0.05 0.05 0.21 0.46 -0.42 -0.10 -0.22 0.20 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 0.02 -0.25 0.09 0.12 -0.52 0.18 0.25 19 1 -0.05 0.06 0.00 0.37 -0.48 0.04 -0.19 0.24 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.677691611.385761862.23507 X 0.99515 -0.07491 -0.06378 Y 0.07159 0.99604 -0.05281 Z 0.06748 0.04798 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05375 0.04651 Rotational constants (GHZ): 1.35728 1.11999 0.96913 Zero-point vibrational energy 353110.3 (Joules/Mol) 84.39539 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.83 255.43 325.67 422.02 (Kelvin) 435.57 496.99 523.25 564.61 640.87 677.12 736.99 808.62 884.24 889.55 906.90 1004.39 1080.96 1181.67 1205.09 1243.79 1340.96 1365.12 1391.08 1481.39 1490.46 1499.20 1526.44 1545.29 1571.02 1609.18 1648.75 1719.94 1724.69 1762.94 1809.84 1886.67 1888.59 1914.22 1943.54 2499.30 2576.68 2594.84 3892.30 3914.02 3918.81 3926.99 3967.99 3989.73 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099662 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067303 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.486 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.638 32.014 24.452 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.908 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.144097D-45 -45.841344 -105.553596 Total V=0 0.104914D+17 16.020835 36.889337 Vib (Bot) 0.235399D-59 -59.628195 -137.298993 Vib (Bot) 1 0.371107D+01 0.569499 1.311320 Vib (Bot) 2 0.184330D+01 0.265596 0.611558 Vib (Bot) 3 0.113231D+01 0.053965 0.124259 Vib (Bot) 4 0.871515D+00 -0.059725 -0.137523 Vib (Bot) 5 0.650785D+00 -0.186563 -0.429577 Vib (Bot) 6 0.627226D+00 -0.202576 -0.466448 Vib (Bot) 7 0.535707D+00 -0.271073 -0.624168 Vib (Bot) 8 0.502751D+00 -0.298647 -0.687661 Vib (Bot) 9 0.456698D+00 -0.340371 -0.783733 Vib (Bot) 10 0.386418D+00 -0.412943 -0.950836 Vib (Bot) 11 0.358216D+00 -0.445854 -1.026618 Vib (Bot) 12 0.317357D+00 -0.498452 -1.147729 Vib (Bot) 13 0.275999D+00 -0.559093 -1.287358 Vib (Bot) 14 0.239315D+00 -0.621030 -1.429974 Vib (Bot) 15 0.236964D+00 -0.625317 -1.439847 Vib (V=0) 0.171390D+03 2.233985 5.143940 Vib (V=0) 1 0.424460D+01 0.627837 1.445648 Vib (V=0) 2 0.240991D+01 0.382001 0.879590 Vib (V=0) 3 0.173779D+01 0.239997 0.552614 Vib (V=0) 4 0.150476D+01 0.177467 0.408632 Vib (V=0) 5 0.132068D+01 0.120799 0.278149 Vib (V=0) 6 0.130213D+01 0.114654 0.264001 Vib (V=0) 7 0.123279D+01 0.090889 0.209280 Vib (V=0) 8 0.120905D+01 0.082446 0.189839 Vib (V=0) 9 0.117718D+01 0.070843 0.163122 Vib (V=0) 10 0.113192D+01 0.053814 0.123912 Vib (V=0) 11 0.111508D+01 0.047305 0.108923 Vib (V=0) 12 0.109221D+01 0.038307 0.088205 Vib (V=0) 13 0.107112D+01 0.029837 0.068703 Vib (V=0) 14 0.105432D+01 0.022973 0.052897 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715050D+06 5.854337 13.480108 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009351 -0.000013017 -0.000061305 2 6 0.000029541 0.000032841 0.000073125 3 6 0.000014368 -0.000029607 -0.000023199 4 6 -0.000052393 -0.000012857 0.000018574 5 6 0.000002781 0.000042989 0.000025395 6 6 0.000013451 0.000021150 0.000023545 7 1 -0.000004707 0.000003018 -0.000006924 8 1 0.000004671 -0.000001618 0.000001552 9 1 0.000004343 -0.000011815 -0.000025458 10 6 0.000012772 -0.000014730 0.000012722 11 6 -0.000005683 0.000014005 -0.000014759 12 1 0.000019566 -0.000006328 -0.000026408 13 1 -0.000018197 -0.000004820 -0.000005960 14 1 0.000004934 -0.000005615 0.000007054 15 16 -0.000022342 -0.000000716 0.000066100 16 8 0.000002192 -0.000041404 -0.000033805 17 8 0.000007520 0.000028037 -0.000025024 18 1 -0.000006271 0.000005050 -0.000008948 19 1 0.000002805 -0.000004564 0.000003723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073125 RMS 0.000023980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045530 RMS 0.000011322 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03560 0.03868 0.04373 0.04505 0.04938 Eigenvalues --- 0.05621 0.05753 0.08009 0.08482 0.08547 Eigenvalues --- 0.08719 0.09494 0.09669 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13701 0.14377 0.15112 Eigenvalues --- 0.15567 0.16563 0.20015 0.25076 0.25909 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28591 0.30250 0.32560 0.34543 Eigenvalues --- 0.36377 0.43384 0.48703 0.64556 0.77298 Eigenvalues --- 0.78147 Angle between quadratic step and forces= 60.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026879 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82123 -0.00003 0.00000 -0.00014 -0.00014 2.82109 R2 2.53718 0.00003 0.00000 0.00007 0.00007 2.53725 R3 2.04665 0.00000 0.00000 0.00002 0.00002 2.04666 R4 2.85344 -0.00003 0.00000 -0.00015 -0.00015 2.85330 R5 2.08708 0.00003 0.00000 0.00011 0.00011 2.08719 R6 3.55093 0.00001 0.00000 0.00022 0.00022 3.55116 R7 2.80495 0.00002 0.00000 0.00007 0.00007 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88513 -0.00003 0.00000 -0.00009 -0.00009 2.88504 R10 2.51960 0.00000 0.00000 0.00002 0.00002 2.51962 R11 2.86188 0.00000 0.00000 0.00001 0.00001 2.86189 R12 2.09471 -0.00003 0.00000 -0.00013 -0.00013 2.09459 R13 2.72880 0.00000 0.00000 0.00011 0.00011 2.72892 R14 2.03989 0.00000 0.00000 -0.00001 -0.00001 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21688 -0.00005 0.00000 -0.00032 -0.00032 3.21656 R20 2.75116 0.00004 0.00000 0.00009 0.00009 2.75125 A1 2.02635 0.00000 0.00000 0.00003 0.00003 2.02638 A2 2.07122 0.00000 0.00000 0.00003 0.00003 2.07125 A3 2.18560 0.00000 0.00000 -0.00006 -0.00006 2.18553 A4 1.92234 0.00002 0.00000 0.00024 0.00024 1.92258 A5 1.98923 0.00000 0.00000 0.00012 0.00012 1.98935 A6 1.82965 -0.00002 0.00000 -0.00014 -0.00014 1.82951 A7 1.97245 -0.00001 0.00000 0.00001 0.00001 1.97246 A8 1.81552 0.00000 0.00000 -0.00011 -0.00011 1.81540 A9 1.92114 0.00000 0.00000 -0.00016 -0.00016 1.92098 A10 1.96117 -0.00001 0.00000 -0.00013 -0.00013 1.96104 A11 2.13979 0.00000 0.00000 0.00004 0.00004 2.13983 A12 2.18217 0.00002 0.00000 0.00009 0.00009 2.18226 A13 1.96090 0.00001 0.00000 0.00015 0.00015 1.96106 A14 2.19201 -0.00001 0.00000 -0.00014 -0.00014 2.19187 A15 2.13027 0.00000 0.00000 -0.00002 -0.00002 2.13025 A16 1.89803 0.00000 0.00000 0.00006 0.00006 1.89809 A17 1.99553 0.00000 0.00000 -0.00012 -0.00012 1.99541 A18 1.89125 0.00000 0.00000 0.00008 0.00008 1.89132 A19 2.00194 0.00001 0.00000 0.00022 0.00022 2.00216 A20 1.86419 -0.00001 0.00000 -0.00030 -0.00030 1.86389 A21 1.80328 0.00000 0.00000 0.00004 0.00004 1.80332 A22 2.00672 -0.00001 0.00000 -0.00002 -0.00002 2.00670 A23 2.19882 0.00000 0.00000 -0.00002 -0.00002 2.19880 A24 2.07734 0.00000 0.00000 0.00003 0.00003 2.07737 A25 2.15740 0.00000 0.00000 -0.00002 -0.00002 2.15738 A26 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A27 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A28 2.15651 0.00000 0.00000 0.00002 0.00002 2.15653 A29 2.15358 0.00000 0.00000 -0.00003 -0.00003 2.15355 A30 1.97303 0.00000 0.00000 0.00002 0.00002 1.97305 A31 1.69168 0.00001 0.00000 0.00004 0.00004 1.69172 A32 1.86864 0.00000 0.00000 -0.00002 -0.00002 1.86861 A33 1.94252 -0.00001 0.00000 -0.00010 -0.00010 1.94242 A34 2.03442 0.00000 0.00000 0.00003 0.00003 2.03446 D1 0.88555 0.00000 0.00000 -0.00016 -0.00016 0.88539 D2 3.12359 0.00000 0.00000 0.00016 0.00016 3.12375 D3 -1.05789 -0.00001 0.00000 -0.00006 -0.00006 -1.05795 D4 -2.24978 0.00000 0.00000 -0.00010 -0.00010 -2.24987 D5 -0.01174 0.00001 0.00000 0.00022 0.00022 -0.01152 D6 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 D7 0.03621 0.00001 0.00000 0.00009 0.00009 0.03630 D8 -3.13224 0.00000 0.00000 -0.00055 -0.00055 -3.13279 D9 -3.11211 0.00000 0.00000 0.00003 0.00002 -3.11209 D10 0.00262 0.00000 0.00000 -0.00061 -0.00061 0.00201 D11 -0.87298 0.00000 0.00000 0.00016 0.00016 -0.87282 D12 2.27944 0.00001 0.00000 0.00037 0.00037 2.27981 D13 -3.12019 -0.00001 0.00000 -0.00021 -0.00021 -3.12040 D14 0.03223 -0.00001 0.00000 0.00000 0.00000 0.03223 D15 1.07964 -0.00001 0.00000 0.00004 0.00004 1.07968 D16 -2.05113 0.00000 0.00000 0.00026 0.00026 -2.05088 D17 0.93824 0.00001 0.00000 -0.00017 -0.00017 0.93807 D18 2.94252 0.00000 0.00000 -0.00027 -0.00027 2.94225 D19 -1.08068 0.00000 0.00000 -0.00034 -0.00034 -1.08102 D20 0.92360 -0.00001 0.00000 -0.00044 -0.00044 0.92316 D21 3.08456 0.00001 0.00000 -0.00020 -0.00020 3.08435 D22 -1.19435 0.00000 0.00000 -0.00030 -0.00030 -1.19465 D23 -0.00222 0.00000 0.00000 -0.00005 -0.00005 -0.00227 D24 -3.14053 0.00000 0.00000 -0.00017 -0.00017 -3.14070 D25 3.12824 -0.00001 0.00000 -0.00027 -0.00027 3.12797 D26 -0.01007 -0.00001 0.00000 -0.00039 -0.00039 -0.01046 D27 -0.00261 0.00000 0.00000 -0.00004 -0.00004 -0.00265 D28 3.12038 -0.00001 0.00000 -0.00042 -0.00042 3.11996 D29 -3.13198 0.00001 0.00000 0.00020 0.00020 -3.13177 D30 -0.00899 -0.00001 0.00000 -0.00018 -0.00018 -0.00917 D31 0.88003 -0.00001 0.00000 -0.00013 -0.00013 0.87990 D32 -3.14061 0.00001 0.00000 0.00012 0.00012 -3.14049 D33 -1.14019 0.00001 0.00000 0.00015 0.00015 -1.14004 D34 -2.26471 -0.00001 0.00000 -0.00001 -0.00001 -2.26472 D35 -0.00216 0.00000 0.00000 0.00024 0.00024 -0.00193 D36 1.99825 0.00001 0.00000 0.00027 0.00027 1.99852 D37 3.12979 0.00001 0.00000 0.00028 0.00028 3.13007 D38 0.00183 -0.00001 0.00000 -0.00003 -0.00003 0.00180 D39 -0.00822 0.00001 0.00000 0.00015 0.00015 -0.00808 D40 -3.13619 0.00000 0.00000 -0.00016 -0.00016 -3.13635 D41 -0.92838 0.00001 0.00000 0.00016 0.00016 -0.92822 D42 2.23807 0.00001 0.00000 0.00075 0.00075 2.23882 D43 3.09580 0.00000 0.00000 0.00009 0.00009 3.09590 D44 -0.02094 0.00001 0.00000 0.00068 0.00068 -0.02025 D45 1.10923 0.00000 0.00000 0.00012 0.00012 1.10935 D46 -2.00751 0.00001 0.00000 0.00071 0.00071 -2.00680 D47 0.99974 -0.00001 0.00000 -0.00048 -0.00048 0.99926 D48 -1.04236 0.00000 0.00000 -0.00043 -0.00043 -1.04280 D49 3.12297 -0.00001 0.00000 -0.00056 -0.00056 3.12242 D50 0.06175 0.00000 0.00000 0.00043 0.00043 0.06218 D51 -1.88230 0.00000 0.00000 0.00046 0.00046 -1.88183 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-6.788957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.51 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1044 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1085 -DE/DX = 0.0 ! ! R13 R(5,16) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,19) 1.082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7023 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1012 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6722 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1417 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9743 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.8311 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0129 -DE/DX = 0.0 ! ! A8 A(3,2,15) 104.0215 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.073 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3667 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6007 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0294 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3516 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5927 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0554 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7491 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3355 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.3604 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.703 -DE/DX = 0.0 ! ! A20 A(6,5,16) 106.8104 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3203 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9765 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9834 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0228 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6098 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4193 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9634 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.559 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.3908 -DE/DX = 0.0 ! ! A30 A(14,11,19) 113.0462 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.9263 -DE/DX = 0.0 ! ! A32 A(2,15,17) 107.065 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.2983 -DE/DX = 0.0 ! ! A34 A(5,16,15) 116.564 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7383 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9684 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -60.6127 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9026 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.6726 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 119.7464 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0748 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -179.464 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.3108 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1503 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.018 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.6021 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7736 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8464 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 61.8587 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -117.5213 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) 53.7571 -DE/DX = 0.0 ! ! D18 D(1,2,15,17) 168.5939 -DE/DX = 0.0 ! ! D19 D(3,2,15,16) -61.9185 -DE/DX = 0.0 ! ! D20 D(3,2,15,17) 52.9183 -DE/DX = 0.0 ! ! D21 D(9,2,15,16) 176.7321 -DE/DX = 0.0 ! ! D22 D(9,2,15,17) -68.4311 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.127 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9391 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.2351 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.577 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -0.1493 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 178.7847 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.4491 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -0.5151 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.422 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -179.9437 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -65.3283 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7583 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -0.124 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 114.4914 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 179.3237 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 0.1046 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -0.4712 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -179.6903 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1922 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 128.2318 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 177.3765 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -1.1995 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 63.5542 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -115.0218 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 57.2808 -DE/DX = 0.0 ! ! D48 D(6,5,16,15) -59.7231 -DE/DX = 0.0 ! ! D49 D(12,5,16,15) 178.9332 -DE/DX = 0.0 ! ! D50 D(2,15,16,5) 3.538 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:42:57 2017.