Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11832. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da_exo_optimisedproductPM6.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 -1.65165 0.31532 0. C -0.58597 1.1976 0.19089 C 0.70836 0.70352 0.3935 C 0.93942 -0.68655 0.40274 C -0.13619 -1.56607 0.19757 C -1.42418 -1.06548 -0.00074 H 2.29187 1.63033 1.57365 H -2.65768 0.70177 -0.15313 H -0.76288 2.27253 0.1786 C 1.87934 1.63236 0.54666 C 2.30518 -1.20737 0.65146 H 0.03198 -2.64131 0.19882 H -2.25504 -1.7526 -0.15614 H 2.54685 -1.15771 1.73576 O 2.89874 1.25006 -0.38458 O 4.73059 -0.25234 0.62621 H 1.65475 2.67671 0.24982 H 2.4086 -2.27676 0.39069 S 3.58942 -0.28025 -0.29028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,11) 1.4827 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1068 estimate D2E/DX2 ! ! R14 R(10,15) 1.4327 estimate D2E/DX2 ! ! R15 R(10,17) 1.1087 estimate D2E/DX2 ! ! R16 R(11,14) 1.112 estimate D2E/DX2 ! ! R17 R(11,18) 1.1056 estimate D2E/DX2 ! ! R18 R(11,19) 1.8427 estimate D2E/DX2 ! ! R19 R(15,19) 1.6816 estimate D2E/DX2 ! ! R20 R(16,19) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9581 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0107 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0304 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1478 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8585 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9933 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0403 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.1361 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.7746 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4199 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9098 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6616 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1835 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0128 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8026 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2461 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.8998 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.8541 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.5795 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.8649 estimate D2E/DX2 ! ! A21 A(3,10,17) 113.4002 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7218 estimate D2E/DX2 ! ! A23 A(7,10,17) 109.0061 estimate D2E/DX2 ! ! A24 A(15,10,17) 102.7951 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.3689 estimate D2E/DX2 ! ! A26 A(4,11,18) 112.7289 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.3025 estimate D2E/DX2 ! ! A28 A(14,11,18) 104.6464 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.9286 estimate D2E/DX2 ! ! A30 A(18,11,19) 107.5129 estimate D2E/DX2 ! ! A31 A(10,15,19) 119.9094 estimate D2E/DX2 ! ! A32 A(11,19,15) 101.5529 estimate D2E/DX2 ! ! A33 A(11,19,16) 103.4692 estimate D2E/DX2 ! ! A34 A(15,19,16) 109.7513 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.5685 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.228 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.7417 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4618 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4238 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6049 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.8864 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0849 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1216 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.5445 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.6746 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2517 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4671 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.4645 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.0164 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.052 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 110.8233 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -127.2858 estimate D2E/DX2 ! ! D19 D(2,3,10,17) -13.5279 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -71.7218 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 50.169 estimate D2E/DX2 ! ! D22 D(4,3,10,17) 163.927 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.6124 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.7556 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.311 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.321 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 77.5217 estimate D2E/DX2 ! ! D28 D(3,4,11,18) -165.8657 estimate D2E/DX2 ! ! D29 D(3,4,11,19) -44.2337 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -101.3964 estimate D2E/DX2 ! ! D31 D(5,4,11,18) 15.2162 estimate D2E/DX2 ! ! D32 D(5,4,11,19) 136.8481 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1699 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.8014 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.8026 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1686 estimate D2E/DX2 ! ! D37 D(3,10,15,19) -60.9743 estimate D2E/DX2 ! ! D38 D(7,10,15,19) 62.6356 estimate D2E/DX2 ! ! D39 D(17,10,15,19) 178.4962 estimate D2E/DX2 ! ! D40 D(4,11,19,15) 30.2024 estimate D2E/DX2 ! ! D41 D(4,11,19,16) 144.0083 estimate D2E/DX2 ! ! D42 D(14,11,19,15) -92.3708 estimate D2E/DX2 ! ! D43 D(14,11,19,16) 21.4351 estimate D2E/DX2 ! ! D44 D(18,11,19,15) 154.7673 estimate D2E/DX2 ! ! D45 D(18,11,19,16) -91.4268 estimate D2E/DX2 ! ! D46 D(10,15,19,11) 20.8422 estimate D2E/DX2 ! ! D47 D(10,15,19,16) -88.1838 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651652 0.315315 0.000000 2 6 0 -0.585972 1.197595 0.190889 3 6 0 0.708358 0.703522 0.393503 4 6 0 0.939417 -0.686546 0.402743 5 6 0 -0.136191 -1.566074 0.197571 6 6 0 -1.424181 -1.065481 -0.000742 7 1 0 2.291873 1.630334 1.573648 8 1 0 -2.657682 0.701772 -0.153131 9 1 0 -0.762876 2.272525 0.178604 10 6 0 1.879343 1.632356 0.546657 11 6 0 2.305179 -1.207366 0.651459 12 1 0 0.031982 -2.641313 0.198815 13 1 0 -2.255038 -1.752597 -0.156142 14 1 0 2.546848 -1.157707 1.735756 15 8 0 2.898740 1.250064 -0.384579 16 8 0 4.730594 -0.252337 0.626212 17 1 0 1.654747 2.676705 0.249820 18 1 0 2.408602 -2.276757 0.390692 19 16 0 3.589417 -0.280247 -0.290276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396614 0.000000 3 C 2.423880 1.400161 0.000000 4 C 2.807056 2.433450 1.409171 0.000000 5 C 2.423898 2.800038 2.429551 1.404492 0.000000 6 C 1.399407 2.420915 2.798665 2.427548 1.396008 7 H 4.444888 3.221999 2.181569 2.927130 4.243360 8 H 1.088529 2.157817 3.410137 3.895580 3.409404 9 H 2.156964 1.089459 2.161592 3.421132 3.889465 10 C 3.808065 2.528511 1.502463 2.506288 3.796603 11 C 4.289460 3.788762 2.503572 1.482707 2.508979 12 H 3.408196 3.888334 3.418086 2.164749 1.088312 13 H 2.159795 3.407322 3.887975 3.413702 2.156251 14 H 4.775986 4.212911 2.940385 2.140736 3.119531 15 O 4.661301 3.532299 2.387864 2.865184 4.180949 16 O 6.437968 5.527900 4.140797 3.822499 5.059173 17 H 4.070731 2.685528 2.193114 3.441880 4.605579 18 H 4.832923 4.591135 3.431166 2.165045 2.649214 19 S 5.282779 4.455268 3.120233 2.769089 3.971335 6 7 8 9 10 6 C 0.000000 7 H 4.853368 0.000000 8 H 2.160539 5.323729 0.000000 9 H 3.407605 3.419071 2.483466 0.000000 10 C 4.300144 1.106750 4.684046 2.743465 0.000000 11 C 3.788618 2.983815 5.377933 4.663282 2.873385 12 H 2.154874 5.024365 4.305157 4.977752 4.668831 13 H 1.089312 5.925436 2.487179 4.305834 5.389336 14 H 4.335090 2.804365 5.840607 5.014528 3.105474 15 O 4.919017 2.085077 5.588203 3.843180 1.432661 16 O 6.239834 3.223266 7.490282 6.062466 3.418776 17 H 4.852477 1.803702 4.760228 2.452210 1.108702 18 H 4.038643 4.083916 5.902085 5.549705 3.947861 19 S 5.082970 2.967853 6.325300 5.067440 2.698677 11 12 13 14 15 11 C 0.000000 12 H 2.725530 0.000000 13 H 4.663162 2.479167 0.000000 14 H 1.112012 3.299670 5.195313 0.000000 15 O 2.732151 4.868415 5.969052 3.227539 0.000000 16 O 2.606790 5.288367 7.187622 2.611423 2.575771 17 H 3.958583 5.560331 5.921988 4.207917 1.996318 18 H 1.105574 2.412061 4.724755 1.755159 3.644139 19 S 1.842738 4.297579 6.028554 2.441658 1.681600 16 17 18 19 16 O 0.000000 17 H 4.264011 0.000000 18 H 3.089562 5.012477 0.000000 19 S 1.463904 3.574663 2.417456 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162066 0.438633 -0.139652 2 6 0 -2.066216 1.278095 0.072352 3 6 0 -0.787666 0.734803 0.247264 4 6 0 -0.603033 -0.661645 0.207201 5 6 0 -1.708816 -1.497540 -0.018901 6 6 0 -2.980781 -0.948093 -0.189345 7 1 0 0.834284 1.567642 1.445138 8 1 0 -4.155718 0.863193 -0.271171 9 1 0 -2.207256 2.358077 0.098181 10 6 0 0.414711 1.618579 0.422270 11 6 0 0.746345 -1.235600 0.426683 12 1 0 -1.576590 -2.577163 -0.055702 13 1 0 -3.835182 -1.601602 -0.361177 14 1 0 0.997291 -1.231230 1.510001 15 8 0 1.414099 1.234975 -0.529880 16 8 0 3.202018 -0.361036 0.413884 17 1 0 0.222949 2.679365 0.163075 18 1 0 0.812178 -2.298241 0.128768 19 16 0 2.054014 -0.319684 -0.493525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186279 0.6905550 0.5684810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667213666 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) = -0.788707572429E-01 A.U. after 21 cycles NFock= 20 Conv=0.82D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04478 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167084 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907023 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206674 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110838 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.863607 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850884 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018018 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611401 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846066 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.792096 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562160 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699601 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845720 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810686 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.779397 Mulliken charges: 1 1 C -0.167084 2 C -0.123431 3 C -0.102351 4 C 0.092977 5 C -0.206674 6 C -0.110838 7 H 0.136393 8 H 0.151022 9 H 0.149116 10 C -0.018018 11 C -0.611401 12 H 0.153934 13 H 0.146014 14 H 0.207904 15 O -0.562160 16 O -0.699601 17 H 0.154280 18 H 0.189314 19 S 1.220603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016061 2 C 0.025685 3 C -0.102351 4 C 0.092977 5 C -0.052741 6 C 0.035177 10 C 0.272655 11 C -0.214184 15 O -0.562160 16 O -0.699601 19 S 1.220603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0873 Y= -0.8262 Z= -0.6322 Tot= 4.2176 N-N= 3.410667213666D+02 E-N=-6.103376244984D+02 KE=-3.436848125903D+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 -0.000015186 0.000018281 0.000132061 2 6 0.000020039 -0.000011821 0.000078609 3 6 -0.000014319 -0.000008664 -0.000041942 4 6 0.000000028 -0.000016290 -0.000087051 5 6 -0.000050679 0.000017783 -0.000052544 6 6 -0.000012305 0.000022016 0.000066919 7 1 0.000002884 0.000001218 -0.000011510 8 1 0.000014657 -0.000003796 0.000021704 9 1 0.000005353 -0.000005158 0.000011030 10 6 0.000015697 -0.000020757 -0.000098887 11 6 0.000020697 -0.000081709 -0.000143413 12 1 -0.000007338 0.000006637 -0.000009022 13 1 0.000001195 0.000003849 0.000009305 14 1 -0.000010981 -0.000020245 -0.000056858 15 8 0.000003818 -0.000076576 -0.000147578 16 8 -0.000231697 0.000129255 0.000186684 17 1 0.000001408 -0.000003763 -0.000010303 18 1 -0.000004190 0.000042281 -0.000018030 19 16 0.000260919 0.000007460 0.000170827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260919 RMS 0.000075047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321450 RMS 0.000099425 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36471 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89990 RFO step: Lambda=-4.15736504D-05 EMin= 7.99483102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01067901 RMS(Int)= 0.00007077 Iteration 2 RMS(Cart)= 0.00008629 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66324 R7 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R8 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R9 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R10 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63806 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.09145 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R14 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R15 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R16 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R17 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R18 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R19 3.17776 -0.00007 0.00000 -0.00047 -0.00047 3.17730 R20 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76631 A1 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A3 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09697 0.00001 0.00000 0.00027 0.00026 2.09724 A5 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A6 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A8 2.11422 -0.00007 0.00000 -0.00133 -0.00131 2.11292 A9 2.07301 0.00003 0.00000 0.00132 0.00130 2.07431 A10 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08372 A11 2.09282 -0.00018 0.00000 0.00123 0.00120 2.09402 A12 2.10594 0.00020 0.00000 -0.00078 -0.00077 2.10517 A13 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A14 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A15 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A17 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A19 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A20 1.90005 0.00028 0.00000 0.00157 0.00154 1.90160 A21 1.97921 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A22 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91389 A23 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A24 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A25 1.92630 -0.00018 0.00000 -0.00176 -0.00175 1.92455 A26 1.96749 0.00006 0.00000 0.00021 0.00021 1.96770 A27 1.96005 0.00022 0.00000 0.00347 0.00343 1.96348 A28 1.82642 0.00003 0.00000 -0.00058 -0.00059 1.82584 A29 1.90116 -0.00014 0.00000 -0.00204 -0.00203 1.89913 A30 1.87645 -0.00001 0.00000 0.00037 0.00039 1.87684 A31 2.09281 -0.00024 0.00000 -0.00130 -0.00135 2.09147 A32 1.77243 0.00009 0.00000 0.00075 0.00069 1.77312 A33 1.80588 -0.00020 0.00000 -0.00149 -0.00148 1.80440 A34 1.91552 -0.00007 0.00000 -0.00209 -0.00208 1.91344 D1 -0.00992 -0.00007 0.00000 -0.00298 -0.00298 -0.01290 D2 3.12812 -0.00002 0.00000 -0.00082 -0.00083 3.12729 D3 3.13708 -0.00004 0.00000 -0.00177 -0.00177 3.13532 D4 -0.00806 0.00001 0.00000 0.00039 0.00039 -0.00767 D5 0.00740 0.00004 0.00000 0.00189 0.00189 0.00929 D6 -3.13470 0.00002 0.00000 0.00076 0.00077 -3.13393 D7 -3.13961 0.00001 0.00000 0.00067 0.00067 -3.13894 D8 0.00148 -0.00001 0.00000 -0.00045 -0.00045 0.00103 D9 0.00212 0.00002 0.00000 0.00045 0.00045 0.00257 D10 3.09874 0.00006 0.00000 0.00256 0.00256 3.10129 D11 -3.13591 -0.00003 0.00000 -0.00171 -0.00171 -3.13762 D12 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D13 0.00815 0.00006 0.00000 0.00315 0.00315 0.01130 D14 -3.11479 0.00016 0.00000 0.00977 0.00977 -3.10502 D15 -3.08952 0.00002 0.00000 0.00115 0.00115 -3.08836 D16 0.07072 0.00012 0.00000 0.00778 0.00778 0.07850 D17 1.93423 -0.00009 0.00000 -0.01104 -0.01104 1.92320 D18 -2.22156 -0.00017 0.00000 -0.01151 -0.01152 -2.23307 D19 -0.23611 -0.00003 0.00000 -0.01025 -0.01025 -0.24636 D20 -1.25178 -0.00005 0.00000 -0.00898 -0.00898 -1.26076 D21 0.87561 -0.00012 0.00000 -0.00946 -0.00946 0.86615 D22 2.86107 0.00001 0.00000 -0.00819 -0.00820 2.85287 D23 -0.01069 -0.00009 0.00000 -0.00424 -0.00424 -0.01493 D24 3.13733 0.00000 0.00000 0.00046 0.00046 3.13779 D25 3.11211 -0.00019 0.00000 -0.01089 -0.01089 3.10122 D26 -0.02306 -0.00010 0.00000 -0.00619 -0.00618 -0.02924 D27 1.35301 -0.00001 0.00000 0.00498 0.00498 1.35799 D28 -2.89490 -0.00006 0.00000 0.00323 0.00324 -2.89167 D29 -0.77202 0.00014 0.00000 0.00646 0.00647 -0.76555 D30 -1.76970 0.00009 0.00000 0.01169 0.01169 -1.75801 D31 0.26557 0.00004 0.00000 0.00993 0.00994 0.27551 D32 2.38845 0.00024 0.00000 0.01316 0.01317 2.40163 D33 0.00297 0.00004 0.00000 0.00175 0.00175 0.00471 D34 -3.13813 0.00006 0.00000 0.00287 0.00287 -3.13525 D35 3.13815 -0.00005 0.00000 -0.00295 -0.00295 3.13520 D36 -0.00294 -0.00003 0.00000 -0.00183 -0.00182 -0.00477 D37 -1.06420 0.00002 0.00000 -0.00589 -0.00587 -1.07007 D38 1.09320 0.00000 0.00000 -0.00586 -0.00585 1.08734 D39 3.11535 -0.00005 0.00000 -0.00636 -0.00635 3.10899 D40 0.52713 -0.00021 0.00000 -0.01710 -0.01710 0.51003 D41 2.51342 -0.00031 0.00000 -0.01958 -0.01959 2.49383 D42 -1.61218 -0.00003 0.00000 -0.01574 -0.01573 -1.62791 D43 0.37411 -0.00013 0.00000 -0.01822 -0.01822 0.35589 D44 2.70120 0.00001 0.00000 -0.01426 -0.01426 2.68694 D45 -1.59570 -0.00009 0.00000 -0.01674 -0.01674 -1.61244 D46 0.36377 0.00012 0.00000 0.01669 0.01669 0.38045 D47 -1.53910 0.00032 0.00000 0.01872 0.01873 -1.52037 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064185 0.001800 NO RMS Displacement 0.010676 0.001200 NO Predicted change in Energy=-2.094590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652654 0.315775 0.008601 2 6 0 -0.585394 1.197307 0.193279 3 6 0 0.710003 0.702780 0.387456 4 6 0 0.940955 -0.687476 0.393950 5 6 0 -0.135921 -1.566034 0.190665 6 6 0 -1.425155 -1.064913 0.002071 7 1 0 2.291368 1.636707 1.564404 8 1 0 -2.659676 0.702741 -0.136312 9 1 0 -0.762205 2.272279 0.184744 10 6 0 1.880451 1.632752 0.536789 11 6 0 2.305440 -1.210791 0.645995 12 1 0 0.031620 -2.641360 0.190170 13 1 0 -2.257113 -1.751609 -0.149192 14 1 0 2.539679 -1.168472 1.732134 15 8 0 2.902713 1.246565 -0.389510 16 8 0 4.722877 -0.239674 0.660177 17 1 0 1.655352 2.675327 0.234160 18 1 0 2.409549 -2.278672 0.379627 19 16 0 3.599624 -0.279463 -0.277708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396513 0.000000 3 C 2.423933 1.400112 0.000000 4 C 2.807457 2.433601 1.409323 0.000000 5 C 2.423805 2.799658 2.429368 1.404582 0.000000 6 C 1.399321 2.420620 2.798599 2.427860 1.395999 7 H 4.440799 3.216957 2.181317 2.931793 4.246933 8 H 1.088501 2.157747 3.410142 3.895950 3.409339 9 H 2.156811 1.089450 2.161438 3.421209 3.889076 10 C 3.807394 2.527450 1.502365 2.507293 3.797077 11 C 4.289893 3.789565 2.504798 1.482971 2.508738 12 H 3.407990 3.887941 3.417952 2.164735 1.088300 13 H 2.159710 3.407057 3.887903 3.413945 2.156245 14 H 4.769613 4.210827 2.942356 2.139629 3.113361 15 O 4.666502 3.536801 2.389008 2.864057 4.180983 16 O 6.432765 5.519116 4.131072 3.817635 5.058418 17 H 4.069553 2.684615 2.192744 3.441561 4.604313 18 H 4.834285 4.592041 3.431847 2.165382 2.650091 19 S 5.293648 4.462853 3.123645 2.772385 3.978560 6 7 8 9 10 6 C 0.000000 7 H 4.853059 0.000000 8 H 2.160508 5.317665 0.000000 9 H 3.407305 3.410530 2.483329 0.000000 10 C 4.300041 1.106735 4.683027 2.741635 0.000000 11 C 3.788569 2.991976 5.378288 4.664222 2.877200 12 H 2.154707 5.029597 4.304960 4.977353 4.669728 13 H 1.089305 5.925013 2.487178 4.305571 5.389240 14 H 4.327095 2.821138 5.833166 5.013543 3.116133 15 O 4.922064 2.084163 5.594643 3.848829 1.432547 16 O 6.237982 3.201667 7.484960 6.051617 3.405964 17 H 4.851060 1.803551 4.758971 2.451422 1.108700 18 H 4.039890 4.092415 5.903564 5.550600 3.950176 19 S 5.093487 2.962536 6.337472 5.074525 2.697319 11 12 13 14 15 11 C 0.000000 12 H 2.724805 0.000000 13 H 4.662799 2.478936 0.000000 14 H 1.111916 3.292023 5.185427 0.000000 15 O 2.732692 4.867768 5.972487 3.235053 0.000000 16 O 2.605239 5.291209 7.187578 2.603480 2.573664 17 H 3.961582 5.559281 5.920481 4.219094 1.996556 18 H 1.105514 2.412878 4.726011 1.754638 3.641714 19 S 1.842691 4.304430 6.040289 2.439935 1.681352 16 17 18 19 16 O 0.000000 17 H 4.253050 0.000000 18 H 3.096402 5.013191 0.000000 19 S 1.463868 3.573932 2.417686 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164533 0.441666 -0.126289 2 6 0 -2.065866 1.279187 0.078012 3 6 0 -0.786486 0.734212 0.240810 4 6 0 -0.603476 -0.662453 0.195774 5 6 0 -1.711826 -1.496013 -0.026912 6 6 0 -2.984767 -0.944861 -0.183965 7 1 0 0.837121 1.571190 1.433081 8 1 0 -4.158960 0.867631 -0.246724 9 1 0 -2.205642 2.359179 0.109304 10 6 0 0.416637 1.617859 0.410400 11 6 0 0.744503 -1.240596 0.414650 12 1 0 -1.581411 -2.575721 -0.067143 13 1 0 -3.841260 -1.596989 -0.350503 14 1 0 0.990295 -1.245014 1.499051 15 8 0 1.416217 1.230327 -0.539783 16 8 0 3.193962 -0.353519 0.437356 17 1 0 0.224714 2.677619 0.147169 18 1 0 0.809274 -2.301233 0.109667 19 16 0 2.061208 -0.321571 -0.489336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215076 0.6898831 0.5680319 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0681736428 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000225 0.000290 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789045185539E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042860 0.000008117 -0.000076838 2 6 -0.000005463 0.000054887 0.000169099 3 6 0.000137310 -0.000202409 -0.000144647 4 6 0.000008824 0.000091664 0.000120665 5 6 -0.000007273 -0.000000008 0.000253589 6 6 -0.000009262 -0.000025956 0.000019201 7 1 -0.000031281 0.000026105 0.000099099 8 1 -0.000002734 -0.000001450 0.000040892 9 1 0.000000320 0.000011921 -0.000030173 10 6 0.000082577 0.000020457 0.000044147 11 6 -0.000050852 0.000024559 -0.000379580 12 1 0.000017942 -0.000002076 -0.000120055 13 1 0.000008249 -0.000003653 -0.000024016 14 1 -0.000014134 -0.000016104 0.000129941 15 8 -0.000102708 -0.000149784 -0.000304103 16 8 0.000064120 0.000056944 0.000246647 17 1 0.000016956 -0.000000274 -0.000048160 18 1 -0.000042890 0.000060951 -0.000123900 19 16 -0.000026840 0.000046108 0.000128194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379580 RMS 0.000106670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208772 RMS 0.000069019 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.38D-05 DEPred=-2.09D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 5.0454D-01 1.8958D-01 Trust test= 1.61D+00 RLast= 6.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10064 0.11099 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36487 0.39017 0.40416 Eigenvalues --- 0.41668 0.44339 0.45370 0.45860 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.38397086D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66991 -1.66991 Iteration 1 RMS(Cart)= 0.02678524 RMS(Int)= 0.00046350 Iteration 2 RMS(Cart)= 0.00054646 RMS(Int)= 0.00011044 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63902 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R6 2.66324 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R8 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65444 R9 2.80241 -0.00016 0.00084 -0.00060 0.00023 2.80264 R10 2.63806 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R11 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R14 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70678 R15 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R16 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R17 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R18 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R19 3.17730 -0.00008 -0.00078 -0.00090 -0.00170 3.17560 R20 2.76631 0.00021 -0.00011 0.00068 0.00056 2.76687 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09465 0.00001 0.00012 0.00014 0.00026 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09724 -0.00001 0.00044 0.00030 0.00068 2.09792 A5 2.09184 0.00000 -0.00015 -0.00023 -0.00036 2.09148 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09518 0.00000 0.00015 -0.00019 -0.00002 2.09516 A8 2.11292 -0.00005 -0.00218 -0.00174 -0.00373 2.10918 A9 2.07431 0.00005 0.00217 0.00188 0.00382 2.07813 A10 2.08372 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A11 2.09402 -0.00009 0.00200 0.00259 0.00432 2.09833 A12 2.10517 0.00003 -0.00129 -0.00243 -0.00353 2.10164 A13 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A14 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A15 2.09071 0.00000 -0.00041 -0.00019 -0.00058 2.09013 A16 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A17 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A18 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A19 1.96467 -0.00004 -0.00036 0.00044 0.00006 1.96472 A20 1.90160 0.00008 0.00258 -0.00051 0.00187 1.90346 A21 1.97880 -0.00001 -0.00067 -0.00084 -0.00141 1.97740 A22 1.91389 0.00000 -0.00187 0.00209 0.00027 1.91415 A23 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A24 1.79455 -0.00002 0.00072 -0.00122 -0.00041 1.79413 A25 1.92455 -0.00015 -0.00292 -0.00170 -0.00451 1.92004 A26 1.96770 -0.00001 0.00036 -0.00226 -0.00181 1.96589 A27 1.96348 0.00018 0.00573 0.00482 0.01015 1.97363 A28 1.82584 0.00006 -0.00098 0.00079 -0.00025 1.82559 A29 1.89913 -0.00006 -0.00339 -0.00066 -0.00398 1.89515 A30 1.87684 -0.00004 0.00065 -0.00127 -0.00044 1.87640 A31 2.09147 -0.00015 -0.00225 -0.00160 -0.00426 2.08721 A32 1.77312 0.00003 0.00115 0.00115 0.00165 1.77477 A33 1.80440 -0.00007 -0.00247 0.00007 -0.00228 1.80212 A34 1.91344 0.00002 -0.00347 0.00002 -0.00333 1.91012 D1 -0.01290 0.00001 -0.00498 0.00310 -0.00189 -0.01480 D2 3.12729 -0.00002 -0.00138 -0.00274 -0.00414 3.12315 D3 3.13532 0.00000 -0.00295 0.00190 -0.00105 3.13427 D4 -0.00767 -0.00002 0.00065 -0.00394 -0.00329 -0.01096 D5 0.00929 0.00001 0.00315 0.00070 0.00386 0.01315 D6 -3.13393 0.00002 0.00128 0.00270 0.00399 -3.12994 D7 -3.13894 0.00002 0.00112 0.00190 0.00301 -3.13592 D8 0.00103 0.00003 -0.00075 0.00390 0.00314 0.00417 D9 0.00257 -0.00003 0.00075 -0.00469 -0.00394 -0.00137 D10 3.10129 -0.00001 0.00427 -0.00622 -0.00199 3.09930 D11 -3.13762 0.00000 -0.00285 0.00116 -0.00169 -3.13932 D12 -0.03890 0.00001 0.00067 -0.00037 0.00026 -0.03864 D13 0.01130 0.00003 0.00526 0.00248 0.00775 0.01906 D14 -3.10502 0.00003 0.01632 -0.00025 0.01608 -3.08894 D15 -3.08836 0.00002 0.00193 0.00406 0.00602 -3.08235 D16 0.07850 0.00002 0.01299 0.00133 0.01435 0.09284 D17 1.92320 -0.00008 -0.01843 -0.00727 -0.02565 1.89755 D18 -2.23307 -0.00006 -0.01923 -0.00469 -0.02396 -2.25703 D19 -0.24636 -0.00005 -0.01712 -0.00698 -0.02410 -0.27045 D20 -1.26076 -0.00007 -0.01500 -0.00883 -0.02380 -1.28457 D21 0.86615 -0.00004 -0.01580 -0.00625 -0.02211 0.84404 D22 2.85287 -0.00003 -0.01369 -0.00854 -0.02225 2.83062 D23 -0.01493 -0.00001 -0.00709 0.00130 -0.00581 -0.02075 D24 3.13779 -0.00007 0.00077 -0.00881 -0.00806 3.12973 D25 3.10122 -0.00002 -0.01819 0.00412 -0.01404 3.08718 D26 -0.02924 -0.00007 -0.01033 -0.00599 -0.01629 -0.04553 D27 1.35799 0.00005 0.00832 0.01556 0.02387 1.38187 D28 -2.89167 0.00003 0.00540 0.01403 0.01953 -2.87214 D29 -0.76555 0.00011 0.01081 0.01430 0.02524 -0.74032 D30 -1.75801 0.00005 0.01952 0.01276 0.03225 -1.72576 D31 0.27551 0.00003 0.01660 0.01124 0.02791 0.30342 D32 2.40163 0.00011 0.02200 0.01150 0.03362 2.43524 D33 0.00471 -0.00001 0.00292 -0.00290 0.00003 0.00474 D34 -3.13525 -0.00002 0.00479 -0.00490 -0.00010 -3.13535 D35 3.13520 0.00005 -0.00492 0.00719 0.00227 3.13747 D36 -0.00477 0.00003 -0.00305 0.00519 0.00214 -0.00262 D37 -1.07007 -0.00002 -0.00980 -0.00870 -0.01835 -1.08842 D38 1.08734 -0.00002 -0.00977 -0.00714 -0.01688 1.07047 D39 3.10899 -0.00002 -0.01061 -0.00685 -0.01737 3.09162 D40 0.51003 -0.00017 -0.02856 -0.02353 -0.05211 0.45792 D41 2.49383 -0.00016 -0.03271 -0.02308 -0.05587 2.43796 D42 -1.62791 -0.00006 -0.02627 -0.02412 -0.05031 -1.67822 D43 0.35589 -0.00004 -0.03043 -0.02367 -0.05407 0.30183 D44 2.68694 -0.00009 -0.02381 -0.02408 -0.04787 2.63907 D45 -1.61244 -0.00007 -0.02796 -0.02363 -0.05163 -1.66407 D46 0.38045 0.00015 0.02787 0.02169 0.04950 0.42995 D47 -1.52037 0.00020 0.03128 0.02109 0.05244 -1.46793 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158742 0.001800 NO RMS Displacement 0.026760 0.001200 NO Predicted change in Energy=-3.898084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653887 0.317016 0.027922 2 6 0 -0.583537 1.196824 0.202621 3 6 0 0.714275 0.701207 0.377914 4 6 0 0.944270 -0.689242 0.380211 5 6 0 -0.135507 -1.565610 0.182329 6 6 0 -1.426644 -1.063522 0.010230 7 1 0 2.292292 1.657426 1.541567 8 1 0 -2.662553 0.705163 -0.101275 9 1 0 -0.759557 2.271996 0.198936 10 6 0 1.883480 1.634559 0.513001 11 6 0 2.305917 -1.220339 0.632030 12 1 0 0.031820 -2.640921 0.171056 13 1 0 -2.260032 -1.749362 -0.136926 14 1 0 2.524976 -1.204606 1.722509 15 8 0 2.908600 1.236017 -0.404590 16 8 0 4.699874 -0.205264 0.744179 17 1 0 1.656298 2.671288 0.192243 18 1 0 2.408705 -2.282110 0.342513 19 16 0 3.622723 -0.276752 -0.244971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396507 0.000000 3 C 2.424518 1.400243 0.000000 4 C 2.808395 2.433717 1.409344 0.000000 5 C 2.423551 2.798604 2.428753 1.404670 0.000000 6 C 1.399228 2.420126 2.798749 2.428622 1.395974 7 H 4.433977 3.205515 2.181417 2.944955 4.257898 8 H 1.088465 2.157867 3.410661 3.896840 3.409223 9 H 2.156622 1.089490 2.161386 3.421230 3.888049 10 C 3.805810 2.524702 1.502144 2.509940 3.798254 11 C 4.290507 3.791572 2.508034 1.483091 2.506391 12 H 3.407563 3.886895 3.417361 2.164570 1.088310 13 H 2.159746 3.406749 3.888039 3.414504 2.156222 14 H 4.759186 4.211862 2.952744 2.136819 3.095262 15 O 4.674175 3.544751 2.390271 2.860267 4.178538 16 O 6.415300 5.493047 4.103759 3.804112 5.054417 17 H 4.065332 2.681607 2.191598 3.440273 4.600214 18 H 4.833123 4.590868 3.431111 2.164075 2.648028 19 S 5.316920 4.479329 3.131047 2.781206 3.996002 6 7 8 9 10 6 C 0.000000 7 H 4.855825 0.000000 8 H 2.160591 5.306244 0.000000 9 H 3.406801 3.390300 2.483241 0.000000 10 C 4.299923 1.107067 4.680548 2.736897 0.000000 11 C 3.787246 3.018108 5.378753 4.667022 2.888436 12 H 2.154337 5.046169 4.304659 4.976324 4.671756 13 H 1.089297 5.928507 2.487566 4.305293 5.389065 14 H 4.308955 2.877170 5.820984 5.019580 3.152029 15 O 4.924865 2.084453 5.604601 3.859128 1.432368 16 O 6.229727 3.146727 7.466525 6.019924 3.372012 17 H 4.846284 1.803629 4.754396 2.448639 1.108740 18 H 4.037978 4.119614 5.902407 5.549628 3.955404 19 S 5.116662 2.950052 6.363136 5.088963 2.693065 11 12 13 14 15 11 C 0.000000 12 H 2.720674 0.000000 13 H 4.660370 2.478370 0.000000 14 H 1.112376 3.268919 5.162418 0.000000 15 O 2.733403 4.861880 5.974855 3.260116 0.000000 16 O 2.602688 5.296378 7.183375 2.585729 2.570141 17 H 3.969909 5.555083 5.915077 4.256626 1.996114 18 H 1.105325 2.409922 4.723430 1.754686 3.631153 19 S 1.842135 4.319370 6.065233 2.436583 1.680453 16 17 18 19 16 O 0.000000 17 H 4.224043 0.000000 18 H 3.118345 5.012469 0.000000 19 S 1.464166 3.570563 2.416699 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168261 0.449692 -0.097214 2 6 0 -2.063384 1.282055 0.094223 3 6 0 -0.782509 0.732625 0.229012 4 6 0 -0.604517 -0.664329 0.173441 5 6 0 -1.719029 -1.491995 -0.040872 6 6 0 -2.992944 -0.936476 -0.172327 7 1 0 0.847082 1.583593 1.403264 8 1 0 -4.163549 0.879380 -0.194823 9 1 0 -2.199221 2.362265 0.135257 10 6 0 0.422556 1.616393 0.381354 11 6 0 0.739948 -1.254552 0.382271 12 1 0 -1.592103 -2.571435 -0.096715 13 1 0 -3.853411 -1.584932 -0.332537 14 1 0 0.975521 -1.289961 1.468839 15 8 0 1.418437 1.217078 -0.567565 16 8 0 3.171488 -0.333202 0.495012 17 1 0 0.229481 2.672620 0.104931 18 1 0 0.798783 -2.307111 0.050005 19 16 0 2.077929 -0.325994 -0.478570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255122 0.6888854 0.5675380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977249531 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000466 0.000520 0.000745 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789507226234E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033706 0.000050821 -0.000078045 2 6 -0.000099967 0.000023733 -0.000148932 3 6 0.000140088 -0.000373515 -0.000140112 4 6 -0.000028066 0.000448652 0.000295892 5 6 -0.000087698 -0.000115824 0.000035124 6 6 0.000013073 -0.000057701 -0.000023322 7 1 -0.000041262 -0.000009782 0.000025554 8 1 0.000004628 -0.000000044 0.000030357 9 1 -0.000021748 -0.000003317 0.000042652 10 6 0.000092154 0.000207286 0.000320824 11 6 0.000118324 0.000089272 -0.000288572 12 1 -0.000016396 -0.000027443 0.000039076 13 1 0.000007828 0.000002064 0.000011946 14 1 -0.000018787 -0.000016501 0.000246902 15 8 -0.000131289 -0.000289368 -0.000332252 16 8 0.000403754 -0.000061379 0.000283882 17 1 0.000006969 0.000069743 -0.000020084 18 1 0.000000551 -0.000042185 -0.000264821 19 16 -0.000375861 0.000105487 -0.000036069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448652 RMS 0.000165257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485818 RMS 0.000087656 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.62D-05 DEPred=-3.90D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3467D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36575 0.38992 0.40427 Eigenvalues --- 0.41666 0.44435 0.45408 0.45869 0.46143 Eigenvalues --- 0.90832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96861097D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35707 -0.58843 0.23136 Iteration 1 RMS(Cart)= 0.01029825 RMS(Int)= 0.00007544 Iteration 2 RMS(Cart)= 0.00008364 RMS(Int)= 0.00003310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.64608 0.00013 0.00011 0.00026 0.00036 2.64644 R5 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R8 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R9 2.80264 0.00000 -0.00004 0.00064 0.00060 2.80324 R10 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R11 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.09205 0.00001 0.00023 -0.00012 0.00012 2.09217 R14 2.70678 0.00016 -0.00007 0.00023 0.00018 2.70696 R15 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R16 2.10209 0.00024 0.00035 0.00067 0.00103 2.10311 R17 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R18 3.48113 -0.00016 -0.00036 -0.00057 -0.00095 3.48018 R19 3.17560 -0.00005 -0.00050 -0.00042 -0.00092 3.17467 R20 2.76687 0.00049 0.00022 0.00055 0.00077 2.76764 A1 2.09289 0.00001 -0.00016 0.00003 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A5 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A8 2.10918 0.00000 -0.00103 -0.00046 -0.00143 2.10775 A9 2.07813 0.00003 0.00106 0.00055 0.00156 2.07968 A10 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A11 2.09833 0.00008 0.00126 0.00137 0.00256 2.10089 A12 2.10164 -0.00014 -0.00108 -0.00121 -0.00223 2.09941 A13 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A14 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A15 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A18 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A19 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A20 1.90346 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A21 1.97740 0.00004 -0.00041 0.00030 -0.00009 1.97731 A22 1.91415 0.00010 0.00035 0.00038 0.00074 1.91489 A23 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A24 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A25 1.92004 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A26 1.96589 -0.00003 -0.00070 -0.00104 -0.00170 1.96419 A27 1.97363 0.00001 0.00283 0.00145 0.00415 1.97779 A28 1.82559 0.00008 0.00005 0.00095 0.00098 1.82657 A29 1.89515 0.00006 -0.00095 0.00033 -0.00060 1.89455 A30 1.87640 -0.00007 -0.00025 -0.00151 -0.00170 1.87470 A31 2.08721 0.00007 -0.00121 -0.00038 -0.00170 2.08550 A32 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A33 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A34 1.91012 0.00013 -0.00071 0.00118 0.00051 1.91063 D1 -0.01480 0.00001 0.00001 -0.00107 -0.00106 -0.01586 D2 3.12315 0.00004 -0.00129 0.00260 0.00131 3.12447 D3 3.13427 -0.00003 0.00003 -0.00255 -0.00251 3.13176 D4 -0.01096 0.00001 -0.00127 0.00113 -0.00014 -0.01110 D5 0.01315 -0.00002 0.00094 -0.00063 0.00031 0.01346 D6 -3.12994 -0.00002 0.00125 -0.00148 -0.00023 -3.13017 D7 -3.13592 0.00001 0.00092 0.00085 0.00176 -3.13416 D8 0.00417 0.00002 0.00123 -0.00001 0.00122 0.00539 D9 -0.00137 0.00002 -0.00151 0.00204 0.00053 -0.00084 D10 3.09930 0.00001 -0.00130 0.00213 0.00082 3.10012 D11 -3.13932 -0.00001 -0.00021 -0.00164 -0.00185 -3.14116 D12 -0.03864 -0.00002 0.00000 -0.00155 -0.00156 -0.04020 D13 0.01906 -0.00004 0.00204 -0.00131 0.00073 0.01979 D14 -3.08894 -0.00011 0.00348 -0.00308 0.00040 -3.08854 D15 -3.08235 -0.00003 0.00188 -0.00138 0.00051 -3.08183 D16 0.09284 -0.00010 0.00332 -0.00314 0.00018 0.09302 D17 1.89755 0.00001 -0.00660 0.00049 -0.00610 1.89145 D18 -2.25703 0.00002 -0.00589 0.00020 -0.00570 -2.26273 D19 -0.27045 -0.00003 -0.00623 -0.00007 -0.00631 -0.27676 D20 -1.28457 0.00000 -0.00642 0.00057 -0.00585 -1.29041 D21 0.84404 0.00001 -0.00571 0.00028 -0.00545 0.83859 D22 2.83062 -0.00004 -0.00605 0.00000 -0.00606 2.82456 D23 -0.02075 0.00003 -0.00109 -0.00038 -0.00148 -0.02223 D24 3.12973 0.00001 -0.00298 0.00279 -0.00019 3.12954 D25 3.08718 0.00011 -0.00249 0.00144 -0.00105 3.08613 D26 -0.04553 0.00009 -0.00438 0.00461 0.00023 -0.04529 D27 1.38187 0.00009 0.00737 0.00867 0.01604 1.39791 D28 -2.87214 0.00016 0.00622 0.00909 0.01534 -2.85680 D29 -0.74032 0.00004 0.00751 0.00739 0.01494 -0.72537 D30 -1.72576 0.00002 0.00881 0.00686 0.01567 -1.71010 D31 0.30342 0.00008 0.00766 0.00728 0.01497 0.31839 D32 2.43524 -0.00004 0.00896 0.00558 0.01457 2.44981 D33 0.00474 0.00000 -0.00039 0.00135 0.00096 0.00571 D34 -3.13535 0.00000 -0.00070 0.00220 0.00150 -3.13385 D35 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D36 -0.00262 0.00001 0.00119 -0.00096 0.00023 -0.00240 D37 -1.08842 -0.00005 -0.00519 -0.00356 -0.00871 -1.09713 D38 1.07047 -0.00007 -0.00467 -0.00397 -0.00863 1.06184 D39 3.09162 -0.00002 -0.00473 -0.00348 -0.00819 3.08343 D40 0.45792 -0.00007 -0.01465 -0.00867 -0.02332 0.43460 D41 2.43796 0.00008 -0.01542 -0.00709 -0.02252 2.41544 D42 -1.67822 -0.00008 -0.01432 -0.00962 -0.02392 -1.70214 D43 0.30183 0.00008 -0.01509 -0.00804 -0.02312 0.27870 D44 2.63907 -0.00016 -0.01379 -0.01014 -0.02393 2.61514 D45 -1.66407 0.00000 -0.01456 -0.00855 -0.02313 -1.68721 D46 0.42995 0.00011 0.01381 0.00741 0.02121 0.45116 D47 -1.46793 0.00000 0.01439 0.00629 0.02071 -1.44723 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058908 0.001800 NO RMS Displacement 0.010294 0.001200 NO Predicted change in Energy=-7.061224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653851 0.317522 0.032460 2 6 0 -0.582525 1.196838 0.202854 3 6 0 0.715886 0.701031 0.374663 4 6 0 0.945452 -0.689287 0.377128 5 6 0 -0.135520 -1.565274 0.181996 6 6 0 -1.427111 -1.063072 0.014279 7 1 0 2.292343 1.664741 1.534724 8 1 0 -2.662988 0.706011 -0.091643 9 1 0 -0.758554 2.272014 0.200750 10 6 0 1.884349 1.636008 0.505914 11 6 0 2.306556 -1.224294 0.625450 12 1 0 0.031209 -2.640723 0.170647 13 1 0 -2.261188 -1.748797 -0.129298 14 1 0 2.520914 -1.224000 1.717529 15 8 0 2.909697 1.232664 -0.409466 16 8 0 4.691071 -0.192272 0.775352 17 1 0 1.656644 2.670930 0.179212 18 1 0 2.408198 -2.282106 0.320758 19 16 0 3.630931 -0.274166 -0.231810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396414 0.000000 3 C 2.424838 1.400434 0.000000 4 C 2.808707 2.433629 1.409145 0.000000 5 C 2.423347 2.798127 2.428611 1.404967 0.000000 6 C 1.399207 2.419934 2.798995 2.429080 1.395902 7 H 4.432183 3.202761 2.181672 2.948828 4.261149 8 H 1.088432 2.157769 3.410903 3.897107 3.409063 9 H 2.156367 1.089493 2.161529 3.421118 3.887584 10 C 3.805447 2.523922 1.502236 2.510998 3.799079 11 C 4.291114 3.793054 2.509980 1.483409 2.505325 12 H 3.407306 3.886461 3.417268 2.164851 1.088355 13 H 2.159791 3.406611 3.888265 3.414904 2.156166 14 H 4.758615 4.217349 2.960939 2.136510 3.087227 15 O 4.675335 3.545678 2.389623 2.858476 4.177516 16 O 6.408573 5.483447 4.093975 3.799377 5.053037 17 H 4.064412 2.680929 2.191741 3.440351 4.599705 18 H 4.831297 4.589268 3.430150 2.163303 2.646433 19 S 5.324364 4.483970 3.133098 2.784767 4.003042 6 7 8 9 10 6 C 0.000000 7 H 4.856650 0.000000 8 H 2.160617 5.302786 0.000000 9 H 3.406543 3.384707 2.482887 0.000000 10 C 4.300291 1.107129 4.679770 2.735428 0.000000 11 C 3.786792 3.028779 5.379282 4.668988 2.893765 12 H 2.154096 5.050787 4.304431 4.975904 4.673003 13 H 1.089274 5.929237 2.487759 4.305086 5.389423 14 H 4.302773 2.903530 5.819870 5.027688 3.170627 15 O 4.925228 2.085111 5.606532 3.861176 1.432462 16 O 6.226530 3.127145 7.459274 6.008434 3.360490 17 H 4.845566 1.803869 4.753261 2.448015 1.108894 18 H 4.036034 4.130949 5.900496 5.548219 3.957312 19 S 5.125107 2.944795 6.371327 5.092908 2.691384 11 12 13 14 15 11 C 0.000000 12 H 2.718514 0.000000 13 H 4.659296 2.478020 0.000000 14 H 1.112918 3.255546 5.153124 0.000000 15 O 2.733400 4.860592 5.975421 3.272684 0.000000 16 O 2.602585 5.298574 7.181578 2.581035 2.570511 17 H 3.974202 5.554796 5.914268 4.275963 1.996319 18 H 1.105502 2.408571 4.721243 1.755923 3.624685 19 S 1.841631 4.326726 6.074711 2.436031 1.679963 16 17 18 19 16 O 0.000000 17 H 4.214386 0.000000 18 H 3.128190 5.011730 0.000000 19 S 1.464574 3.569360 2.415001 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168994 0.452842 -0.088409 2 6 0 -2.061868 1.283223 0.097900 3 6 0 -0.780788 0.732011 0.225236 4 6 0 -0.604922 -0.664888 0.166644 5 6 0 -1.721977 -1.490553 -0.044065 6 6 0 -2.995927 -0.933384 -0.167177 7 1 0 0.851041 1.586465 1.394311 8 1 0 -4.164381 0.883996 -0.177828 9 1 0 -2.196374 2.363440 0.142987 10 6 0 0.424868 1.615921 0.372918 11 6 0 0.738582 -1.260784 0.367652 12 1 0 -1.597001 -2.570133 -0.102430 13 1 0 -3.858105 -1.580555 -0.323181 14 1 0 0.971267 -1.313946 1.454675 15 8 0 1.418266 1.212498 -0.577007 16 8 0 3.163267 -0.326695 0.515413 17 1 0 0.231682 2.671382 0.093045 18 1 0 0.794237 -2.308112 0.018166 19 16 0 2.083846 -0.326580 -0.474449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259768 0.6886177 0.5673989 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0992981360 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000170 0.000286 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789613125912E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033077 0.000100989 -0.000018602 2 6 -0.000119893 0.000002021 0.000023576 3 6 0.000106961 -0.000270834 -0.000123993 4 6 0.000038987 0.000331609 0.000114007 5 6 -0.000078602 -0.000069662 0.000141602 6 6 0.000070122 -0.000107372 -0.000024562 7 1 -0.000029332 -0.000020557 -0.000025986 8 1 -0.000002876 0.000001245 -0.000039982 9 1 0.000008260 0.000003261 -0.000029025 10 6 0.000004214 0.000155029 0.000227431 11 6 0.000040112 0.000077311 -0.000025708 12 1 0.000003728 -0.000001551 0.000018761 13 1 0.000003114 0.000003054 -0.000013015 14 1 -0.000053434 -0.000017814 0.000046678 15 8 -0.000017001 -0.000219958 -0.000180222 16 8 0.000211930 -0.000051374 0.000158888 17 1 0.000008581 -0.000007071 0.000019859 18 1 -0.000000258 -0.000035752 -0.000183169 19 16 -0.000227688 0.000127427 -0.000086538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331609 RMS 0.000107494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259798 RMS 0.000058284 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-7.06D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 8.4853D-01 2.3336D-01 Trust test= 1.50D+00 RLast= 7.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01440 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33468 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36574 0.38762 0.40390 Eigenvalues --- 0.41698 0.44167 0.45325 0.45857 0.46186 Eigenvalues --- 0.89769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04613149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77458 -0.66363 -0.57900 0.46805 Iteration 1 RMS(Cart)= 0.00775047 RMS(Int)= 0.00004065 Iteration 2 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R8 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R10 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R11 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R16 2.10311 0.00004 0.00098 -0.00047 0.00050 2.10361 R17 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R18 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R19 3.17467 -0.00009 -0.00069 -0.00039 -0.00107 3.17360 R20 2.76764 0.00026 0.00069 0.00007 0.00077 2.76841 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A5 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A8 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A9 2.07968 -0.00001 0.00102 -0.00008 0.00097 2.08065 A10 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A11 2.10089 0.00009 0.00190 0.00057 0.00248 2.10337 A12 2.09941 -0.00014 -0.00176 -0.00058 -0.00233 2.09708 A13 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A14 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A15 2.08978 0.00001 -0.00022 0.00008 -0.00014 2.08964 A16 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A17 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A20 1.90252 -0.00011 -0.00124 -0.00014 -0.00136 1.90117 A21 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A22 1.91489 0.00006 0.00113 -0.00053 0.00058 1.91548 A23 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A24 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A25 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91770 A26 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A27 1.97779 -0.00001 0.00274 0.00050 0.00323 1.98102 A28 1.82657 0.00005 0.00101 0.00037 0.00138 1.82795 A29 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A30 1.87470 -0.00005 -0.00155 -0.00060 -0.00213 1.87256 A31 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 A32 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77599 A33 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A34 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 D1 -0.01586 0.00004 0.00036 0.00135 0.00172 -0.01414 D2 3.12447 0.00000 0.00094 -0.00041 0.00054 3.12501 D3 3.13176 0.00004 -0.00124 0.00273 0.00149 3.13325 D4 -0.01110 0.00000 -0.00065 0.00097 0.00032 -0.01078 D5 0.01346 -0.00002 -0.00021 -0.00094 -0.00116 0.01230 D6 -3.13017 -0.00001 -0.00009 -0.00047 -0.00056 -3.13074 D7 -3.13416 -0.00002 0.00139 -0.00232 -0.00093 -3.13509 D8 0.00539 -0.00001 0.00151 -0.00185 -0.00034 0.00505 D9 -0.00084 -0.00001 -0.00024 0.00029 0.00005 -0.00079 D10 3.10012 -0.00001 -0.00078 0.00110 0.00032 3.10044 D11 -3.14116 0.00003 -0.00082 0.00205 0.00123 -3.13994 D12 -0.04020 0.00003 -0.00137 0.00286 0.00150 -0.03870 D13 0.01979 -0.00005 -0.00005 -0.00231 -0.00236 0.01742 D14 -3.08854 -0.00008 -0.00248 -0.00109 -0.00359 -3.09214 D15 -3.08183 -0.00004 0.00053 -0.00311 -0.00259 -3.08442 D16 0.09302 -0.00008 -0.00191 -0.00189 -0.00381 0.08921 D17 1.89145 0.00002 -0.00240 0.00091 -0.00150 1.88995 D18 -2.26273 0.00003 -0.00168 0.00001 -0.00167 -2.26440 D19 -0.27676 0.00000 -0.00276 0.00078 -0.00198 -0.27874 D20 -1.29041 0.00002 -0.00297 0.00172 -0.00126 -1.29167 D21 0.83859 0.00002 -0.00225 0.00082 -0.00143 0.83716 D22 2.82456 0.00000 -0.00332 0.00159 -0.00174 2.82282 D23 -0.02223 0.00006 0.00020 0.00273 0.00293 -0.01930 D24 3.12954 0.00001 -0.00126 0.00259 0.00133 3.13086 D25 3.08613 0.00011 0.00273 0.00153 0.00424 3.09038 D26 -0.04529 0.00005 0.00127 0.00139 0.00265 -0.04265 D27 1.39791 0.00007 0.01274 0.00335 0.01609 1.41400 D28 -2.85680 0.00010 0.01254 0.00346 0.01600 -2.84080 D29 -0.72537 0.00001 0.01134 0.00277 0.01411 -0.71127 D30 -1.71010 0.00002 0.01024 0.00457 0.01481 -1.69528 D31 0.31839 0.00006 0.01004 0.00468 0.01472 0.33310 D32 2.44981 -0.00003 0.00885 0.00399 0.01283 2.46263 D33 0.00571 -0.00003 -0.00007 -0.00111 -0.00118 0.00452 D34 -3.13385 -0.00005 -0.00019 -0.00159 -0.00178 -3.13563 D35 3.13716 0.00002 0.00139 -0.00097 0.00041 3.13757 D36 -0.00240 0.00001 0.00127 -0.00145 -0.00018 -0.00258 D37 -1.09713 -0.00002 -0.00604 -0.00099 -0.00704 -1.10418 D38 1.06184 -0.00004 -0.00581 -0.00166 -0.00748 1.05436 D39 3.08343 -0.00001 -0.00529 -0.00153 -0.00683 3.07660 D40 0.43460 -0.00002 -0.01584 -0.00252 -0.01835 0.41625 D41 2.41544 0.00006 -0.01448 -0.00259 -0.01706 2.39838 D42 -1.70214 -0.00003 -0.01675 -0.00280 -0.01955 -1.72168 D43 0.27870 0.00006 -0.01538 -0.00288 -0.01826 0.26045 D44 2.61514 -0.00010 -0.01717 -0.00308 -0.02026 2.59488 D45 -1.68721 -0.00001 -0.01581 -0.00315 -0.01897 -1.70617 D46 0.45116 0.00003 0.01411 0.00170 0.01582 0.46698 D47 -1.44723 0.00000 0.01309 0.00226 0.01535 -1.43188 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039998 0.001800 NO RMS Displacement 0.007747 0.001200 NO Predicted change in Energy=-4.064451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653502 0.317966 0.033804 2 6 0 -0.581848 1.197012 0.202306 3 6 0 0.716891 0.701143 0.373288 4 6 0 0.946226 -0.688790 0.376736 5 6 0 -0.135792 -1.564921 0.186254 6 6 0 -1.427294 -1.062876 0.018711 7 1 0 2.292659 1.668288 1.531440 8 1 0 -2.662478 0.706628 -0.091021 9 1 0 -0.757483 2.272247 0.198308 10 6 0 1.884697 1.637250 0.502785 11 6 0 2.307222 -1.227101 0.619341 12 1 0 0.030583 -2.640462 0.176940 13 1 0 -2.261647 -1.748652 -0.122866 14 1 0 2.519334 -1.241426 1.712035 15 8 0 2.909475 1.231250 -0.412367 16 8 0 4.684559 -0.183217 0.795934 17 1 0 1.656593 2.671350 0.173693 18 1 0 2.407276 -2.280915 0.299592 19 16 0 3.636043 -0.271006 -0.223415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396266 0.000000 3 C 2.425044 1.400658 0.000000 4 C 2.808868 2.433450 1.408730 0.000000 5 C 2.423209 2.797766 2.428394 1.405223 0.000000 6 C 1.399329 2.419831 2.799111 2.429346 1.395742 7 H 4.431530 3.201794 2.181680 2.949921 4.261518 8 H 1.088427 2.157670 3.411122 3.897272 3.408952 9 H 2.156183 1.089493 2.161658 3.420847 3.887223 10 C 3.805168 2.523477 1.502276 2.511389 3.799535 11 C 4.291552 3.794333 2.511537 1.483559 2.503998 12 H 3.407187 3.886119 3.417001 2.165028 1.088373 13 H 2.159930 3.406523 3.888362 3.415166 2.156054 14 H 4.760328 4.224049 2.968943 2.136141 3.079343 15 O 4.674817 3.545184 2.388658 2.857198 4.177388 16 O 6.403362 5.476538 4.086944 3.795586 5.051397 17 H 4.063830 2.680505 2.191938 3.440406 4.599869 18 H 4.828534 4.586970 3.428630 2.162286 2.644369 19 S 5.328446 4.486303 3.134099 2.787444 4.008589 6 7 8 9 10 6 C 0.000000 7 H 4.856507 0.000000 8 H 2.160756 5.301938 0.000000 9 H 3.406457 3.383100 2.482717 0.000000 10 C 4.300499 1.107035 4.679259 2.734418 0.000000 11 C 3.786072 3.035689 5.379762 4.670666 2.897692 12 H 2.153884 5.051434 4.304346 4.975562 4.673621 13 H 1.089255 5.929073 2.487988 4.305031 5.389614 14 H 4.298267 2.924113 5.822122 5.037340 3.186193 15 O 4.925079 2.085629 5.605814 3.860463 1.432658 16 O 6.223555 3.112913 7.453689 6.000190 3.352502 17 H 4.845496 1.803937 4.752324 2.446968 1.108917 18 H 4.033167 4.138453 5.897491 5.545921 3.958080 19 S 5.130601 2.940248 6.375317 5.094021 2.689985 11 12 13 14 15 11 C 0.000000 12 H 2.715952 0.000000 13 H 4.658053 2.477806 0.000000 14 H 1.113183 3.241558 5.146058 0.000000 15 O 2.733243 4.860602 5.975293 3.283203 0.000000 16 O 2.602424 5.299123 7.179454 2.578226 2.571309 17 H 3.977416 5.555112 5.914134 4.291927 1.996765 18 H 1.105792 2.406863 4.718115 1.757297 3.618617 19 S 1.841228 4.332892 6.080814 2.436129 1.679397 16 17 18 19 16 O 0.000000 17 H 4.207650 0.000000 18 H 3.135716 5.010420 0.000000 19 S 1.464980 3.568386 2.413118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168912 0.455356 -0.084690 2 6 0 -2.060466 1.284139 0.099764 3 6 0 -0.779427 0.731442 0.223491 4 6 0 -0.605163 -0.665161 0.163047 5 6 0 -1.724249 -1.489678 -0.043032 6 6 0 -2.997751 -0.931244 -0.163205 7 1 0 0.854207 1.585699 1.390201 8 1 0 -4.163856 0.887815 -0.172667 9 1 0 -2.193525 2.364523 0.145158 10 6 0 0.426622 1.615163 0.369500 11 6 0 0.737706 -1.265747 0.355265 12 1 0 -1.600696 -2.569431 -0.101552 13 1 0 -3.860993 -1.577434 -0.317248 14 1 0 0.969003 -1.335702 1.441904 15 8 0 1.417677 1.209942 -0.582400 16 8 0 3.157258 -0.323269 0.528793 17 1 0 0.233582 2.670627 0.089453 18 1 0 0.790190 -2.307765 -0.011096 19 16 0 2.087653 -0.326084 -0.472258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257686 0.6885830 0.5673921 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1082502116 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000106 0.000219 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668708570E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024417 0.000081694 0.000030396 2 6 -0.000095287 -0.000008455 -0.000046218 3 6 0.000022411 -0.000049685 -0.000026285 4 6 0.000050623 0.000112578 0.000030550 5 6 -0.000098974 -0.000044283 -0.000001327 6 6 0.000060166 -0.000077314 -0.000011748 7 1 0.000004635 -0.000009272 -0.000005075 8 1 -0.000006032 -0.000009118 -0.000028050 9 1 0.000014326 0.000005774 0.000003987 10 6 -0.000046605 0.000066841 0.000046569 11 6 0.000009279 -0.000023738 0.000118628 12 1 0.000005782 0.000003516 0.000035059 13 1 -0.000011200 0.000008283 0.000009763 14 1 -0.000019072 -0.000011533 -0.000079766 15 8 0.000073650 -0.000061379 -0.000030613 16 8 0.000002183 -0.000014151 -0.000007238 17 1 0.000016316 -0.000046269 0.000029888 18 1 0.000009821 -0.000017728 -0.000044334 19 16 -0.000016439 0.000094239 -0.000024187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118628 RMS 0.000045855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081783 RMS 0.000022840 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.56D-06 DEPred=-4.06D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 8.4853D-01 1.9486D-01 Trust test= 1.37D+00 RLast= 6.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23785 0.24542 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38414 0.40341 Eigenvalues --- 0.41691 0.43962 0.45300 0.45833 0.46167 Eigenvalues --- 0.89675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.81486156D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52508 -0.66954 -0.03289 0.39579 -0.21844 Iteration 1 RMS(Cart)= 0.00230032 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R5 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R8 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R9 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R10 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R16 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R17 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R18 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A10 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A11 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A12 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A13 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A14 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A15 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A20 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A21 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A22 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A23 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A24 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A25 1.91770 0.00001 0.00011 0.00009 0.00018 1.91789 A26 1.96223 0.00000 -0.00042 0.00001 -0.00043 1.96180 A27 1.98102 -0.00002 0.00005 0.00015 0.00025 1.98127 A28 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A29 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A30 1.87256 0.00000 -0.00071 0.00006 -0.00069 1.87188 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A32 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 D1 -0.01414 0.00001 0.00074 0.00005 0.00079 -0.01335 D2 3.12501 0.00001 0.00065 0.00045 0.00110 3.12611 D3 3.13325 0.00001 0.00095 -0.00015 0.00080 3.13405 D4 -0.01078 0.00001 0.00086 0.00025 0.00111 -0.00967 D5 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D6 -3.13074 -0.00001 -0.00080 -0.00034 -0.00114 -3.13187 D7 -3.13509 -0.00001 -0.00113 -0.00001 -0.00114 -3.13623 D8 0.00505 -0.00001 -0.00101 -0.00014 -0.00115 0.00390 D9 -0.00079 0.00001 0.00075 0.00025 0.00100 0.00021 D10 3.10044 0.00001 0.00096 0.00061 0.00157 3.10202 D11 -3.13994 0.00001 0.00084 -0.00015 0.00069 -3.13925 D12 -0.03870 0.00001 0.00105 0.00020 0.00126 -0.03744 D13 0.01742 -0.00002 -0.00203 -0.00039 -0.00243 0.01499 D14 -3.09214 -0.00003 -0.00266 -0.00065 -0.00331 -3.09544 D15 -3.08442 -0.00003 -0.00225 -0.00074 -0.00300 -3.08742 D16 0.08921 -0.00003 -0.00287 -0.00100 -0.00388 0.08533 D17 1.88995 0.00001 0.00223 -0.00010 0.00213 1.89208 D18 -2.26440 0.00001 0.00168 0.00016 0.00184 -2.26256 D19 -0.27874 0.00001 0.00190 0.00005 0.00195 -0.27679 D20 -1.29167 0.00002 0.00244 0.00026 0.00270 -1.28897 D21 0.83716 0.00002 0.00189 0.00052 0.00242 0.83958 D22 2.82282 0.00001 0.00212 0.00040 0.00252 2.82535 D23 -0.01930 0.00002 0.00185 0.00023 0.00209 -0.01721 D24 3.13086 0.00002 0.00226 -0.00004 0.00222 3.13309 D25 3.09038 0.00003 0.00249 0.00049 0.00299 3.09336 D26 -0.04265 0.00003 0.00289 0.00022 0.00312 -0.03953 D27 1.41400 0.00002 0.00299 0.00096 0.00394 1.41794 D28 -2.84080 0.00003 0.00343 0.00086 0.00427 -2.83652 D29 -0.71127 0.00001 0.00219 0.00105 0.00322 -0.70804 D30 -1.69528 0.00001 0.00235 0.00069 0.00305 -1.69224 D31 0.33310 0.00003 0.00279 0.00060 0.00338 0.33648 D32 2.46263 0.00001 0.00155 0.00079 0.00233 2.46496 D33 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D34 -3.13563 0.00000 -0.00051 0.00019 -0.00031 -3.13594 D35 3.13757 -0.00001 -0.00079 0.00034 -0.00045 3.13712 D36 -0.00258 0.00000 -0.00091 0.00046 -0.00044 -0.00303 D37 -1.10418 0.00000 -0.00047 0.00021 -0.00027 -1.10445 D38 1.05436 0.00000 -0.00097 0.00040 -0.00058 1.05379 D39 3.07660 0.00000 -0.00071 0.00023 -0.00050 3.07610 D40 0.41625 0.00000 -0.00076 -0.00038 -0.00114 0.41510 D41 2.39838 0.00002 -0.00008 -0.00053 -0.00059 2.39778 D42 -1.72168 0.00000 -0.00132 -0.00044 -0.00178 -1.72346 D43 0.26045 0.00001 -0.00064 -0.00059 -0.00123 0.25922 D44 2.59488 -0.00001 -0.00180 -0.00023 -0.00203 2.59285 D45 -1.70617 0.00000 -0.00112 -0.00037 -0.00148 -1.70766 D46 0.46698 -0.00002 0.00011 -0.00023 -0.00012 0.46687 D47 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010558 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-5.379352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653361 0.318046 0.032016 2 6 0 -0.581835 1.197167 0.200250 3 6 0 0.716809 0.701338 0.373121 4 6 0 0.946187 -0.688473 0.377522 5 6 0 -0.136151 -1.564902 0.189005 6 6 0 -1.427411 -1.062988 0.020006 7 1 0 2.292200 1.666751 1.533153 8 1 0 -2.662139 0.706540 -0.095027 9 1 0 -0.757224 2.272442 0.194904 10 6 0 1.884455 1.637465 0.504401 11 6 0 2.307496 -1.227252 0.617893 12 1 0 0.030052 -2.640486 0.182527 13 1 0 -2.261956 -1.748791 -0.120313 14 1 0 2.520397 -1.244569 1.710203 15 8 0 2.909420 1.232641 -0.411246 16 8 0 4.684861 -0.183360 0.795247 17 1 0 1.656554 2.672003 0.176996 18 1 0 2.407186 -2.280198 0.294757 19 16 0 3.635973 -0.269606 -0.223917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396182 0.000000 3 C 2.425072 1.400788 0.000000 4 C 2.808934 2.433499 1.408620 0.000000 5 C 2.423234 2.797818 2.428433 1.405391 0.000000 6 C 1.399447 2.419873 2.799146 2.429413 1.395647 7 H 4.431689 3.202689 2.181640 2.948612 4.259954 8 H 1.088439 2.157676 3.411228 3.897356 3.408920 9 H 2.156214 1.089498 2.161690 3.420816 3.887284 10 C 3.805281 2.523680 1.502320 2.511261 3.799668 11 C 4.291805 3.794795 2.511904 1.483652 2.503870 12 H 3.407263 3.886168 3.416980 2.165105 1.088369 13 H 2.159955 3.406499 3.888400 3.415304 2.156048 14 H 4.762178 4.226805 2.971073 2.136216 3.077971 15 O 4.674606 3.544580 2.388526 2.857817 4.178762 16 O 6.403670 5.477040 4.087336 3.795697 5.051568 17 H 4.064194 2.680684 2.192055 3.440586 4.600576 18 H 4.827830 4.586420 3.428275 2.162164 2.644124 19 S 5.328029 4.485671 3.133800 2.787854 4.009641 6 7 8 9 10 6 C 0.000000 7 H 4.855574 0.000000 8 H 2.160790 5.302682 0.000000 9 H 3.406586 3.384783 2.482903 0.000000 10 C 4.300644 1.106998 4.679471 2.734494 0.000000 11 C 3.786025 3.035324 5.380063 4.671113 2.898007 12 H 2.153860 5.049138 4.304360 4.975622 4.673679 13 H 1.089257 5.927918 2.487858 4.305101 5.389780 14 H 4.298247 2.925612 5.824462 5.040665 3.188181 15 O 4.925850 2.085690 5.605269 3.859130 1.432775 16 O 6.223714 3.113237 7.454053 6.000639 3.352949 17 H 4.846199 1.803812 4.752699 2.446691 1.108784 18 H 4.032521 4.138267 5.896659 5.545268 3.957939 19 S 5.130967 2.939813 6.374613 5.092897 2.689829 11 12 13 14 15 11 C 0.000000 12 H 2.715424 0.000000 13 H 4.657988 2.477930 0.000000 14 H 1.113000 3.237931 5.145477 0.000000 15 O 2.733590 4.862555 5.976346 3.284579 0.000000 16 O 2.602504 5.299070 7.179630 2.578413 2.571551 17 H 3.977727 5.555905 5.914942 4.293773 1.996864 18 H 1.105916 2.406900 4.717580 1.757508 3.618110 19 S 1.841353 4.334621 6.081472 2.436367 1.679201 16 17 18 19 16 O 0.000000 17 H 4.207847 0.000000 18 H 3.136084 5.010151 0.000000 19 S 1.465025 3.568178 2.412763 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168709 0.455783 -0.086396 2 6 0 -2.060238 1.284359 0.098208 3 6 0 -0.779369 0.731318 0.223619 4 6 0 -0.605308 -0.665213 0.163503 5 6 0 -1.724844 -1.489791 -0.041031 6 6 0 -2.998023 -0.931131 -0.162458 7 1 0 0.853980 1.582933 1.392581 8 1 0 -4.163414 0.888397 -0.176435 9 1 0 -2.192867 2.364837 0.142739 10 6 0 0.426720 1.614687 0.371853 11 6 0 0.737690 -1.266528 0.353235 12 1 0 -1.601620 -2.569701 -0.097202 13 1 0 -3.861556 -1.577158 -0.315564 14 1 0 0.969601 -1.340020 1.439322 15 8 0 1.417952 1.210895 -0.580646 16 8 0 3.157461 -0.324624 0.528031 17 1 0 0.234144 2.670671 0.093979 18 1 0 0.789594 -2.307359 -0.016935 19 16 0 2.087583 -0.325230 -0.472798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254787 0.6885694 0.5673297 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009004701 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000004 0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677480648E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025386 0.000040308 0.000013779 2 6 -0.000030872 -0.000025056 0.000001608 3 6 0.000014862 -0.000016018 0.000006301 4 6 0.000027052 0.000017722 -0.000010038 5 6 -0.000040006 0.000012152 -0.000005111 6 6 0.000039403 -0.000026213 0.000002255 7 1 0.000007380 -0.000005750 0.000009239 8 1 0.000000245 -0.000006977 -0.000008817 9 1 0.000009912 -0.000000319 -0.000005259 10 6 -0.000042253 -0.000010116 -0.000035012 11 6 -0.000044652 -0.000005776 0.000041083 12 1 0.000007520 0.000003676 0.000002835 13 1 -0.000006359 0.000005120 0.000005509 14 1 0.000008246 -0.000004424 -0.000027851 15 8 0.000031565 -0.000007885 0.000019817 16 8 -0.000043563 0.000000232 -0.000032279 17 1 0.000001597 -0.000006211 0.000008423 18 1 0.000002138 0.000011288 0.000002427 19 16 0.000032397 0.000024246 0.000011091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044652 RMS 0.000020698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053630 RMS 0.000010885 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.77D-07 DEPred=-5.38D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31379 0.32521 0.32693 Eigenvalues --- 0.32967 0.33074 0.33639 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38088 0.40372 Eigenvalues --- 0.41700 0.43767 0.45229 0.45795 0.46243 Eigenvalues --- 0.90296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.23189640D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23085 -0.25705 -0.04039 0.08533 -0.01875 Iteration 1 RMS(Cart)= 0.00052193 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R10 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R11 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R16 2.10326 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R17 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R18 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00007 2.09534 A4 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A5 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A15 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A20 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A21 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A22 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A23 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A24 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A25 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A26 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A27 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A28 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A29 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A30 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A31 2.08404 -0.00001 0.00005 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D2 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D3 3.13405 0.00000 0.00029 -0.00008 0.00022 3.13427 D4 -0.00967 0.00000 0.00020 -0.00004 0.00016 -0.00951 D5 0.01117 0.00000 -0.00018 -0.00011 -0.00029 0.01089 D6 -3.13187 0.00000 -0.00016 -0.00014 -0.00030 -3.13217 D7 -3.13623 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D10 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D11 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D12 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01455 D14 -3.09544 0.00000 -0.00039 -0.00007 -0.00046 -3.09590 D15 -3.08742 0.00000 -0.00055 -0.00005 -0.00059 -3.08801 D16 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D17 1.89208 0.00000 0.00046 0.00008 0.00053 1.89261 D18 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D19 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D20 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D21 0.83958 0.00000 0.00054 -0.00001 0.00054 0.84011 D22 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D23 -0.01721 0.00000 0.00040 -0.00013 0.00027 -0.01694 D24 3.13309 0.00000 0.00034 0.00002 0.00036 3.13344 D25 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D26 -0.03953 0.00000 0.00033 0.00005 0.00038 -0.03915 D27 1.41794 0.00000 -0.00013 0.00014 0.00001 1.41795 D28 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D29 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D30 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D31 0.33648 0.00001 -0.00008 0.00018 0.00011 0.33658 D32 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D33 0.00420 0.00000 -0.00011 0.00020 0.00009 0.00430 D34 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D35 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D36 -0.00303 0.00000 -0.00007 0.00009 0.00001 -0.00301 D37 -1.10445 0.00001 0.00036 0.00013 0.00049 -1.10396 D38 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D39 3.07610 0.00000 0.00028 0.00003 0.00031 3.07642 D40 0.41510 0.00000 0.00079 -0.00001 0.00078 0.41588 D41 2.39778 0.00000 0.00076 -0.00005 0.00071 2.39849 D42 -1.72346 0.00000 0.00075 -0.00018 0.00058 -1.72289 D43 0.25922 -0.00001 0.00072 -0.00021 0.00051 0.25972 D44 2.59285 0.00000 0.00076 -0.00011 0.00065 2.59349 D45 -1.70766 0.00000 0.00073 -0.00015 0.00058 -1.70708 D46 0.46687 -0.00002 -0.00093 -0.00010 -0.00103 0.46584 D47 -1.43223 0.00000 -0.00088 -0.00006 -0.00094 -1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002073 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-3.890278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653301 0.318057 0.031613 2 6 0 -0.581828 1.197159 0.199818 3 6 0 0.716756 0.701328 0.373098 4 6 0 0.946150 -0.688428 0.377636 5 6 0 -0.136208 -1.564897 0.189370 6 6 0 -1.427400 -1.063012 0.020173 7 1 0 2.291976 1.666097 1.533704 8 1 0 -2.662037 0.706481 -0.095955 9 1 0 -0.757085 2.272451 0.194093 10 6 0 1.884326 1.637402 0.504875 11 6 0 2.307469 -1.227112 0.617858 12 1 0 0.030030 -2.640473 0.183345 13 1 0 -2.262025 -1.748780 -0.119858 14 1 0 2.520754 -1.244384 1.710024 15 8 0 2.909493 1.233073 -0.410774 16 8 0 4.685110 -0.183832 0.794150 17 1 0 1.656470 2.672109 0.178061 18 1 0 2.407173 -2.280041 0.294727 19 16 0 3.635690 -0.269430 -0.224460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799081 2.429369 1.395597 7 H 4.431557 3.202796 2.181537 2.948139 4.259417 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 O 4.674618 3.544494 2.388577 2.858054 4.179127 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 H 4.064185 2.680658 2.192049 3.440580 4.600656 18 H 4.827711 4.586290 3.428150 2.162105 2.644110 19 S 5.327677 4.485349 3.133628 2.787778 4.009577 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385114 2.482988 0.000000 10 C 4.300546 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034744 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.298420 2.924779 5.824840 5.040874 3.187808 15 O 4.926090 2.085625 5.605208 3.858752 1.432782 16 O 6.223727 3.113884 7.454228 6.000908 3.353352 17 H 4.846268 1.803800 4.752713 2.446474 1.108757 18 H 4.032429 4.137674 5.896511 5.545074 3.957764 19 S 5.130741 2.939894 6.374189 5.092428 2.689836 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478015 0.000000 14 H 1.112932 3.237827 5.145664 0.000000 15 O 2.733684 4.862987 5.976678 3.284311 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 2.571436 17 H 3.977580 5.555975 5.915033 4.293345 1.996901 18 H 1.105900 2.406891 4.717576 1.757428 3.618291 19 S 1.841419 4.334621 6.081321 2.436359 1.679164 16 17 18 19 16 O 0.000000 17 H 4.208162 0.000000 18 H 3.135684 5.010085 0.000000 19 S 1.464983 3.568191 2.412751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168610 0.455790 -0.086912 2 6 0 -2.060203 1.284342 0.097763 3 6 0 -0.779400 0.731273 0.223673 4 6 0 -0.605322 -0.665209 0.163690 5 6 0 -1.724863 -1.489827 -0.040693 6 6 0 -2.997966 -0.931182 -0.162412 7 1 0 0.853678 1.582200 1.393324 8 1 0 -4.163277 0.888363 -0.177551 9 1 0 -2.192703 2.364848 0.141918 10 6 0 0.426614 1.614561 0.372511 11 6 0 0.737670 -1.266434 0.353372 12 1 0 -1.601598 -2.569751 -0.096419 13 1 0 -3.861564 -1.577177 -0.315304 14 1 0 0.969879 -1.339908 1.439327 15 8 0 1.418139 1.211264 -0.579902 16 8 0 3.157665 -0.325123 0.527278 17 1 0 0.234129 2.670691 0.095234 18 1 0 0.789610 -2.307245 -0.016804 19 16 0 2.087369 -0.325065 -0.473043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030409233 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677985895E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003734 0.000021375 0.000001106 2 6 -0.000023897 0.000006407 -0.000000392 3 6 0.000018598 -0.000005418 0.000004766 4 6 0.000016861 0.000002879 0.000000408 5 6 -0.000023415 -0.000008647 0.000000203 6 6 0.000007430 -0.000020924 -0.000001959 7 1 0.000004767 0.000001425 0.000008756 8 1 -0.000002159 -0.000002487 -0.000000698 9 1 0.000001782 0.000003270 -0.000002043 10 6 -0.000005816 0.000000871 -0.000015042 11 6 -0.000012761 -0.000008863 0.000002890 12 1 0.000003207 -0.000002006 -0.000003350 13 1 -0.000003525 0.000000954 0.000001839 14 1 0.000005430 -0.000000020 -0.000000562 15 8 0.000008076 0.000002959 0.000004885 16 8 -0.000011621 0.000000084 -0.000012616 17 1 0.000002112 0.000001323 0.000000003 18 1 0.000002838 -0.000001459 0.000002086 19 16 0.000015827 0.000008278 0.000009723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023897 RMS 0.000008821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025450 RMS 0.000005098 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.05D-08 DEPred=-3.89D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06426 0.06521 0.06806 Eigenvalues --- 0.07363 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15442 0.16000 0.16002 0.16009 Eigenvalues --- 0.18813 0.21998 0.22241 0.22756 0.22861 Eigenvalues --- 0.23784 0.24545 0.31497 0.31845 0.32696 Eigenvalues --- 0.32954 0.33246 0.34030 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36294 0.37993 0.40571 Eigenvalues --- 0.41686 0.43135 0.44992 0.45804 0.50609 Eigenvalues --- 0.88080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.46528593D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01898 0.02387 -0.06666 0.03070 -0.00689 Iteration 1 RMS(Cart)= 0.00007681 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R10 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R15 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R16 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R17 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R18 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A12 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A15 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A20 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A21 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A22 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A23 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A24 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A25 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A26 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A27 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A28 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A29 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A30 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D2 3.12616 0.00000 0.00004 -0.00010 -0.00005 3.12611 D3 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D4 -0.00951 0.00000 0.00004 -0.00006 -0.00001 -0.00953 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00004 0.01085 D6 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D7 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D10 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D11 -3.13894 0.00000 -0.00001 0.00010 0.00010 -3.13885 D12 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D13 0.01455 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D15 -3.08801 0.00000 -0.00007 -0.00001 -0.00009 -3.08809 D16 0.08472 0.00000 -0.00009 0.00001 -0.00008 0.08464 D17 1.89261 0.00000 0.00010 -0.00008 0.00001 1.89263 D18 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D19 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D20 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28823 D21 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D22 2.82607 0.00000 0.00012 -0.00006 0.00007 2.82614 D23 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D24 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D25 3.09365 0.00000 0.00003 -0.00001 0.00001 3.09366 D26 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D27 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D28 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83639 D29 -0.70810 0.00000 -0.00010 0.00012 0.00003 -0.70807 D30 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D31 0.33658 0.00000 -0.00010 0.00012 0.00002 0.33660 D32 2.46489 0.00000 -0.00011 0.00014 0.00003 2.46492 D33 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D34 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D35 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D36 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00292 D37 -1.10396 0.00000 0.00011 0.00006 0.00017 -1.10379 D38 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D39 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D40 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41600 D41 2.39849 0.00000 0.00024 -0.00013 0.00011 2.39860 D42 -1.72289 0.00000 0.00024 -0.00014 0.00009 -1.72279 D43 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 D44 2.59349 0.00000 0.00024 -0.00009 0.00015 2.59364 D45 -1.70708 0.00000 0.00024 -0.00009 0.00015 -1.70693 D46 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D47 -1.43316 0.00000 -0.00026 0.00003 -0.00022 -1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.540009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R18 R(11,19) 1.8414 -DE/DX = 0.0 ! ! R19 R(15,19) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0447 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9621 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9169 -DE/DX = 0.0 ! ! A21 A(3,10,17) 113.3231 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.741 -DE/DX = 0.0 ! ! A23 A(7,10,17) 108.9913 -DE/DX = 0.0 ! ! A24 A(15,10,17) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8999 -DE/DX = 0.0 ! ! A26 A(4,11,18) 112.4028 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.5125 -DE/DX = 0.0 ! ! A28 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.5863 -DE/DX = 0.0 ! ! A30 A(18,11,19) 107.2465 -DE/DX = 0.0 ! ! A31 A(10,15,19) 119.409 -DE/DX = 0.0 ! ! A32 A(11,19,15) 101.781 -DE/DX = 0.0 ! ! A33 A(11,19,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,19,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7585 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4601 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4388 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6132 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -15.8262 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.813 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2432 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 81.2427 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -162.5137 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -40.571 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) 19.2849 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 141.2275 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7436 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1726 -DE/DX = 0.0 ! ! D37 D(3,10,15,19) -63.2524 -DE/DX = 0.0 ! ! D38 D(7,10,15,19) 60.3971 -DE/DX = 0.0 ! ! D39 D(17,10,15,19) 176.2656 -DE/DX = 0.0 ! ! D40 D(4,11,19,15) 23.8283 -DE/DX = 0.0 ! ! D41 D(4,11,19,16) 137.4236 -DE/DX = 0.0 ! ! D42 D(14,11,19,15) -98.7142 -DE/DX = 0.0 ! ! D43 D(14,11,19,16) 14.8811 -DE/DX = 0.0 ! ! D44 D(18,11,19,15) 148.5963 -DE/DX = 0.0 ! ! D45 D(18,11,19,16) -97.8085 -DE/DX = 0.0 ! ! D46 D(10,15,19,11) 26.6906 -DE/DX = 0.0 ! ! D47 D(10,15,19,16) -82.1142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653301 0.318057 0.031613 2 6 0 -0.581828 1.197159 0.199818 3 6 0 0.716756 0.701328 0.373098 4 6 0 0.946150 -0.688428 0.377636 5 6 0 -0.136208 -1.564897 0.189370 6 6 0 -1.427400 -1.063012 0.020173 7 1 0 2.291976 1.666097 1.533704 8 1 0 -2.662037 0.706481 -0.095955 9 1 0 -0.757085 2.272451 0.194093 10 6 0 1.884326 1.637402 0.504875 11 6 0 2.307469 -1.227112 0.617858 12 1 0 0.030030 -2.640473 0.183345 13 1 0 -2.262025 -1.748780 -0.119858 14 1 0 2.520754 -1.244384 1.710024 15 8 0 2.909493 1.233073 -0.410774 16 8 0 4.685110 -0.183832 0.794150 17 1 0 1.656470 2.672109 0.178061 18 1 0 2.407173 -2.280041 0.294727 19 16 0 3.635690 -0.269430 -0.224460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799081 2.429369 1.395597 7 H 4.431557 3.202796 2.181537 2.948139 4.259417 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 O 4.674618 3.544494 2.388577 2.858054 4.179127 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 H 4.064185 2.680658 2.192049 3.440580 4.600656 18 H 4.827711 4.586290 3.428150 2.162105 2.644110 19 S 5.327677 4.485349 3.133628 2.787778 4.009577 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385114 2.482988 0.000000 10 C 4.300546 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034744 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.298420 2.924779 5.824840 5.040874 3.187808 15 O 4.926090 2.085625 5.605208 3.858752 1.432782 16 O 6.223727 3.113884 7.454228 6.000908 3.353352 17 H 4.846268 1.803800 4.752713 2.446474 1.108757 18 H 4.032429 4.137674 5.896511 5.545074 3.957764 19 S 5.130741 2.939894 6.374189 5.092428 2.689836 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478015 0.000000 14 H 1.112932 3.237827 5.145664 0.000000 15 O 2.733684 4.862987 5.976678 3.284311 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 2.571436 17 H 3.977580 5.555975 5.915033 4.293345 1.996901 18 H 1.105900 2.406891 4.717576 1.757428 3.618291 19 S 1.841419 4.334621 6.081321 2.436359 1.679164 16 17 18 19 16 O 0.000000 17 H 4.208162 0.000000 18 H 3.135684 5.010085 0.000000 19 S 1.464983 3.568191 2.412751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168610 0.455790 -0.086912 2 6 0 -2.060203 1.284342 0.097763 3 6 0 -0.779400 0.731273 0.223673 4 6 0 -0.605322 -0.665209 0.163690 5 6 0 -1.724863 -1.489827 -0.040693 6 6 0 -2.997966 -0.931182 -0.162412 7 1 0 0.853678 1.582200 1.393324 8 1 0 -4.163277 0.888363 -0.177551 9 1 0 -2.192703 2.364848 0.141918 10 6 0 0.426614 1.614561 0.372511 11 6 0 0.737670 -1.266434 0.353372 12 1 0 -1.601598 -2.569751 -0.096419 13 1 0 -3.861564 -1.577177 -0.315304 14 1 0 0.969879 -1.339908 1.439327 15 8 0 1.418139 1.211264 -0.579902 16 8 0 3.157665 -0.325123 0.527278 17 1 0 0.234129 2.670691 0.095234 18 1 0 0.789610 -2.307245 -0.016804 19 16 0 2.087369 -0.325065 -0.473043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.779661 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100437 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 O -0.558790 16 O -0.703598 17 H 0.154582 18 H 0.188640 19 S 1.220339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100437 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 O -0.558790 16 O -0.703598 19 S 1.220339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030409233D+02 E-N=-6.104234925062D+02 KE=-3.436857140571D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.6533012182,0.3180565841,0.0316127205|C,-0.5818 281953,1.1971594925,0.1998183021|C,0.7167561419,0.7013282316,0.3730975 546|C,0.9461498704,-0.6884276376,0.3776363927|C,-0.1362083842,-1.56489 65054,0.1893704547|C,-1.4273997982,-1.0630117763,0.0201729776|H,2.2919 755114,1.666097005,1.5337041473|H,-2.6620370244,0.7064812957,-0.095955 3696|H,-0.7570852261,2.2724510769,0.1940926222|C,1.884325901,1.6374023 002,0.50487546|C,2.307469025,-1.2271117236,0.6178575151|H,0.0300296056 ,-2.6404727053,0.1833451622|H,-2.2620245438,-1.7487803727,-0.119858120 7|H,2.5207544477,-1.2443843773,1.7100241096|O,2.9094928878,1.233073331 1,-0.4107739811|O,4.6851103705,-0.1838324521,0.7941504639|H,1.65647035 43,2.6721087027,0.1780613455|H,2.4071726551,-2.2800414983,0.2947269838 |S,3.6356903695,-0.2694300811,-0.2244597403||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0789678|RMSD=6.744e-009|RMSF=8.821e-006|Dipole=-1.5401 089,-0.438503,-0.3394915|PG=C01 [X(C8H8O2S1)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:37:08 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6533012182,0.3180565841,0.0316127205 C,0,-0.5818281953,1.1971594925,0.1998183021 C,0,0.7167561419,0.7013282316,0.3730975546 C,0,0.9461498704,-0.6884276376,0.3776363927 C,0,-0.1362083842,-1.5648965054,0.1893704547 C,0,-1.4273997982,-1.0630117763,0.0201729776 H,0,2.2919755114,1.666097005,1.5337041473 H,0,-2.6620370244,0.7064812957,-0.0959553696 H,0,-0.7570852261,2.2724510769,0.1940926222 C,0,1.884325901,1.6374023002,0.50487546 C,0,2.307469025,-1.2271117236,0.6178575151 H,0,0.0300296056,-2.6404727053,0.1833451622 H,0,-2.2620245438,-1.7487803727,-0.1198581207 H,0,2.5207544477,-1.2443843773,1.7100241096 O,0,2.9094928878,1.2330733311,-0.4107739811 O,0,4.6851103705,-0.1838324521,0.7941504639 H,0,1.6564703543,2.6721087027,0.1780613455 H,0,2.4071726551,-2.2800414983,0.2947269838 S,0,3.6356903695,-0.2694300811,-0.2244597403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.107 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.8414 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0447 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0539 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8266 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0405 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7165 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5438 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9621 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9115 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.5738 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.9169 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 113.3231 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.741 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 108.9913 calculate D2E/DX2 analytically ! ! A24 A(15,10,17) 102.8278 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.8999 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 112.4028 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.5125 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 104.7547 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.5863 calculate D2E/DX2 analytically ! ! A30 A(18,11,19) 107.2465 calculate D2E/DX2 analytically ! ! A31 A(10,15,19) 119.409 calculate D2E/DX2 analytically ! ! A32 A(11,19,15) 101.781 calculate D2E/DX2 analytically ! ! A33 A(11,19,16) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,19,16) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7585 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4601 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7557 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8481 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.1187 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3822 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 108.4388 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -129.6132 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -15.8262 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -73.813 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 48.1349 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 161.9219 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5331 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2532 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2432 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 81.2427 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -162.5137 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) -40.571 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -96.9588 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,18) 19.2849 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) 141.2275 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6701 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7436 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1726 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,19) -63.2524 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,19) 60.3971 calculate D2E/DX2 analytically ! ! D39 D(17,10,15,19) 176.2656 calculate D2E/DX2 analytically ! ! D40 D(4,11,19,15) 23.8283 calculate D2E/DX2 analytically ! ! D41 D(4,11,19,16) 137.4236 calculate D2E/DX2 analytically ! ! D42 D(14,11,19,15) -98.7142 calculate D2E/DX2 analytically ! ! D43 D(14,11,19,16) 14.8811 calculate D2E/DX2 analytically ! ! D44 D(18,11,19,15) 148.5963 calculate D2E/DX2 analytically ! ! D45 D(18,11,19,16) -97.8085 calculate D2E/DX2 analytically ! ! D46 D(10,15,19,11) 26.6906 calculate D2E/DX2 analytically ! ! D47 D(10,15,19,16) -82.1142 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 -1.653301 0.318057 0.031613 2 6 0 -0.581828 1.197159 0.199818 3 6 0 0.716756 0.701328 0.373098 4 6 0 0.946150 -0.688428 0.377636 5 6 0 -0.136208 -1.564897 0.189370 6 6 0 -1.427400 -1.063012 0.020173 7 1 0 2.291976 1.666097 1.533704 8 1 0 -2.662037 0.706481 -0.095955 9 1 0 -0.757085 2.272451 0.194093 10 6 0 1.884326 1.637402 0.504875 11 6 0 2.307469 -1.227112 0.617858 12 1 0 0.030030 -2.640473 0.183345 13 1 0 -2.262025 -1.748780 -0.119858 14 1 0 2.520754 -1.244384 1.710024 15 8 0 2.909493 1.233073 -0.410774 16 8 0 4.685110 -0.183832 0.794150 17 1 0 1.656470 2.672109 0.178061 18 1 0 2.407173 -2.280041 0.294727 19 16 0 3.635690 -0.269430 -0.224460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799081 2.429369 1.395597 7 H 4.431557 3.202796 2.181537 2.948139 4.259417 8 H 1.088437 2.157664 3.411199 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887254 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078078 15 O 4.674618 3.544494 2.388577 2.858054 4.179127 16 O 6.403813 5.477318 4.087619 3.795777 5.051555 17 H 4.064185 2.680658 2.192049 3.440580 4.600656 18 H 4.827711 4.586290 3.428150 2.162105 2.644110 19 S 5.327677 4.485349 3.133628 2.787778 4.009577 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302725 0.000000 9 H 3.406594 3.385114 2.482988 0.000000 10 C 4.300546 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034744 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.298420 2.924779 5.824840 5.040874 3.187808 15 O 4.926090 2.085625 5.605208 3.858752 1.432782 16 O 6.223727 3.113884 7.454228 6.000908 3.353352 17 H 4.846268 1.803800 4.752713 2.446474 1.108757 18 H 4.032429 4.137674 5.896511 5.545074 3.957764 19 S 5.130741 2.939894 6.374189 5.092428 2.689836 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478015 0.000000 14 H 1.112932 3.237827 5.145664 0.000000 15 O 2.733684 4.862987 5.976678 3.284311 0.000000 16 O 2.602439 5.298862 7.179635 2.578378 2.571436 17 H 3.977580 5.555975 5.915033 4.293345 1.996901 18 H 1.105900 2.406891 4.717576 1.757428 3.618291 19 S 1.841419 4.334621 6.081321 2.436359 1.679164 16 17 18 19 16 O 0.000000 17 H 4.208162 0.000000 18 H 3.135684 5.010085 0.000000 19 S 1.464983 3.568191 2.412751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168610 0.455790 -0.086912 2 6 0 -2.060203 1.284342 0.097763 3 6 0 -0.779400 0.731273 0.223673 4 6 0 -0.605322 -0.665209 0.163690 5 6 0 -1.724863 -1.489827 -0.040693 6 6 0 -2.997966 -0.931182 -0.162412 7 1 0 0.853678 1.582200 1.393324 8 1 0 -4.163277 0.888363 -0.177551 9 1 0 -2.192703 2.364848 0.141918 10 6 0 0.426614 1.614561 0.372511 11 6 0 0.737670 -1.266434 0.353372 12 1 0 -1.601598 -2.569751 -0.096419 13 1 0 -3.861564 -1.577177 -0.315304 14 1 0 0.969879 -1.339908 1.439327 15 8 0 1.418139 1.211264 -0.579902 16 8 0 3.157665 -0.325123 0.527278 17 1 0 0.234129 2.670691 0.095234 18 1 0 0.789610 -2.307245 -0.016804 19 16 0 2.087369 -0.325065 -0.473043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030409233 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_optimisedproductPM6.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) = -0.789677985834E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.779661 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100437 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 O -0.558790 16 O -0.703598 17 H 0.154582 18 H 0.188640 19 S 1.220339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100437 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 O -0.558790 16 O -0.703598 19 S 1.220339 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C -0.146029 4 C 0.210339 5 C -0.271628 6 C -0.104364 7 H 0.108385 8 H 0.194149 9 H 0.173439 10 C 0.101601 11 C -0.820992 12 H 0.180918 13 H 0.181975 14 H 0.207808 15 O -0.760381 16 O -0.817163 17 H 0.129596 18 H 0.214073 19 S 1.587655 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067778 3 C -0.146029 4 C 0.210339 5 C -0.090710 6 C 0.077611 10 C 0.339582 11 C -0.399112 15 O -0.760381 16 O -0.817163 19 S 1.587655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030409233D+02 E-N=-6.104234925259D+02 KE=-3.436857140545D+01 Exact polarizability: 142.008 -3.483 102.852 8.207 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3081 -1.2679 -0.9354 0.0700 0.3014 0.7625 Low frequencies --- 46.1230 115.6793 147.1052 Diagonal vibrational polarizability: 36.8174066 35.3994205 54.1960574 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1229 115.6793 147.1052 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 -0.09 -0.01 0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 -0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 0.06 -0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 0.04 0.02 -0.16 6 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 -0.17 0.32 -0.11 8 1 -0.02 0.04 0.32 0.04 0.04 0.06 -0.11 -0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 -0.02 0.19 10 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 -0.07 0.10 -0.16 11 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 -0.01 0.09 0.09 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 0.10 0.03 -0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 0.03 -0.07 -0.05 14 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 0.26 0.12 15 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 0.08 0.01 0.04 16 8 -0.14 0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 -0.02 17 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 -0.39 18 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 0.03 0.03 0.27 19 16 0.09 0.01 0.04 -0.04 -0.08 0.01 0.02 -0.02 0.05 4 5 6 A A A Frequencies -- 236.6984 270.8253 296.5540 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 7 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 8 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 9 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 10 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 11 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 12 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 14 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 15 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 16 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 17 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 18 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 19 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1369 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 2 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 3 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 4 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 5 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 6 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 7 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 8 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 9 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 10 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 11 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 12 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 13 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 14 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 16 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 17 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 18 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 19 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 10 11 12 A A A Frequencies -- 445.6493 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 7 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 8 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 12 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 18 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 19 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 0.03 0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 -0.06 0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 7 1 -0.15 -0.26 -0.07 0.00 0.09 0.00 0.21 0.08 -0.10 8 1 0.09 -0.15 -0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 9 1 -0.01 0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 6 -0.09 -0.19 -0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 11 6 -0.09 0.11 -0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 12 1 0.11 -0.22 -0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 14 1 -0.04 -0.10 -0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 15 8 0.09 0.02 -0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 8 0.01 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 17 1 -0.09 -0.17 -0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 18 1 -0.11 0.16 -0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 19 16 -0.02 0.00 0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 16 17 18 A A A Frequencies -- 742.8814 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0080 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 8 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 9 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 11 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 18 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 862.7708 881.3000 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0137 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 8 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 10 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 11 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 17 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 18 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 19 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 8 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 9 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 10 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 11 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 13 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 14 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 15 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 16 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 17 1 0.20 0.16 0.23 0.24 0.21 0.33 -0.07 -0.06 -0.10 18 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 19 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1966 1067.9888 1084.6592 Red. masses -- 1.8463 6.4588 2.4135 Frc consts -- 1.1952 4.3405 1.6730 IR Inten -- 79.4082 150.8146 78.6157 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 2 6 -0.06 -0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 3 6 0.04 -0.06 0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 4 6 0.05 0.08 -0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 5 6 -0.08 -0.04 0.01 0.11 0.03 0.02 0.03 -0.05 0.01 6 6 0.03 -0.06 -0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 7 1 0.09 -0.09 -0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 8 1 -0.03 -0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 9 1 0.15 0.01 -0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 10 6 -0.06 0.04 0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.14 11 6 0.01 0.02 0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 12 1 0.09 -0.02 -0.08 -0.21 0.00 -0.04 -0.11 -0.05 -0.07 13 1 -0.13 0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 14 1 0.65 -0.06 -0.12 -0.10 -0.11 0.03 0.59 -0.06 -0.11 15 8 0.04 -0.03 -0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 16 8 0.09 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 17 1 -0.10 0.04 0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 18 1 -0.60 -0.03 0.04 0.21 0.03 -0.10 -0.52 -0.04 0.06 19 16 -0.05 0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 28 29 30 A A A Frequencies -- 1104.0498 1131.3826 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 6 0.08 0.03 0.03 0.01 0.01 0.00 0.06 -0.04 0.01 6 6 -0.02 0.11 0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 7 1 0.09 0.10 0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 8 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 10 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 11 6 -0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 0.27 -0.51 0.00 14 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 16 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 17 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 18 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.03 19 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7807 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 8 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 11 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 12 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 13 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 14 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 15 8 0.01 0.00 -0.01 -0.01 0.00 0.01 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 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 18 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 19 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9274 1265.1449 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8423 18.3205 26.1502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 7 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 8 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 9 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 10 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 12 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 14 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 18 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 19 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1263 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4450 39.6199 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 0.02 -0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 0.05 0.16 0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 -0.04 0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 -0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 6 6 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 0.01 0.14 -0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 8 1 -0.05 -0.08 -0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 9 1 0.63 0.05 0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 6 -0.09 -0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 11 6 0.09 -0.06 0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 12 1 -0.65 -0.12 -0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 13 1 0.01 -0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 14 1 -0.05 0.14 0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 15 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 1 -0.03 -0.03 0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 18 1 0.07 0.00 -0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1490.2009 1532.3530 1638.8139 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7091 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 8 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 9 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 10 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 14 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 18 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9510 2652.9850 2655.3729 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7568 87.7174 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 8 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 11 6 0.03 -0.01 0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 12 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.02 -0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 15 8 -0.01 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 1 0.12 0.02 -0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 18 1 0.00 0.00 0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.0090 2734.2795 2747.4326 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7785 13.9354 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.23 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 8 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 9 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 10 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 -0.01 0.00 -0.04 0.12 -0.03 0.57 -0.01 0.00 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 18 1 0.00 0.06 0.02 0.04 -0.74 -0.27 0.00 0.05 0.02 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1066 2757.7930 2766.7615 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7522 213.3231 135.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 13 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066462620.915703181.08753 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643977D-46 -46.191130 -106.359006 Total V=0 0.153439D+17 16.185937 37.269497 Vib (Bot) 0.843703D-60 -60.073810 -138.325060 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176832D+01 0.247562 0.570032 Vib (Bot) 3 0.137954D+01 0.139733 0.321747 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192109 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303443 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676688 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003735 0.000021375 0.000001104 2 6 -0.000023897 0.000006406 -0.000000393 3 6 0.000018599 -0.000005417 0.000004767 4 6 0.000016860 0.000002878 0.000000409 5 6 -0.000023415 -0.000008648 0.000000203 6 6 0.000007431 -0.000020924 -0.000001958 7 1 0.000004768 0.000001425 0.000008755 8 1 -0.000002159 -0.000002487 -0.000000699 9 1 0.000001782 0.000003270 -0.000002044 10 6 -0.000005816 0.000000871 -0.000015042 11 6 -0.000012762 -0.000008862 0.000002888 12 1 0.000003207 -0.000002005 -0.000003350 13 1 -0.000003525 0.000000954 0.000001840 14 1 0.000005430 -0.000000020 -0.000000562 15 8 0.000008076 0.000002958 0.000004885 16 8 -0.000011623 0.000000086 -0.000012618 17 1 0.000002112 0.000001323 0.000000002 18 1 0.000002838 -0.000001459 0.000002087 19 16 0.000015830 0.000008276 0.000009726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023897 RMS 0.000008821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025450 RMS 0.000005098 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010540 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R16 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R17 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R18 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A6 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A12 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A15 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A20 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A21 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A22 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A23 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A24 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A25 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A26 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A27 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A28 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A29 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A30 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D2 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D3 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D4 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D7 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D10 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D11 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D12 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D13 0.01455 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D15 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D18 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D19 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D20 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D21 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D22 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D23 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D24 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D25 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D26 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D27 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D28 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D29 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D30 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D31 0.33658 0.00000 0.00000 0.00010 0.00010 0.33669 D32 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D33 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D34 -3.13583 0.00000 0.00000 0.00010 0.00010 -3.13574 D35 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D36 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D37 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D38 1.05413 0.00000 0.00000 0.00028 0.00028 1.05441 D39 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D40 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D41 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D42 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D43 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D44 2.59349 0.00000 0.00000 0.00005 0.00005 2.59355 D45 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D46 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43316 0.00000 0.00000 -0.00019 -0.00019 -1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.739845D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R18 R(11,19) 1.8414 -DE/DX = 0.0 ! ! R19 R(15,19) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0447 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9621 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9169 -DE/DX = 0.0 ! ! A21 A(3,10,17) 113.3231 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.741 -DE/DX = 0.0 ! ! A23 A(7,10,17) 108.9913 -DE/DX = 0.0 ! ! A24 A(15,10,17) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.8999 -DE/DX = 0.0 ! ! A26 A(4,11,18) 112.4028 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.5125 -DE/DX = 0.0 ! ! A28 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.5863 -DE/DX = 0.0 ! ! A30 A(18,11,19) 107.2465 -DE/DX = 0.0 ! ! A31 A(10,15,19) 119.409 -DE/DX = 0.0 ! ! A32 A(11,19,15) 101.781 -DE/DX = 0.0 ! ! A33 A(11,19,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,19,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7585 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4601 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4388 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6132 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -15.8262 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.813 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2432 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 81.2427 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -162.5137 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -40.571 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) 19.2849 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 141.2275 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7436 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1726 -DE/DX = 0.0 ! ! D37 D(3,10,15,19) -63.2524 -DE/DX = 0.0 ! ! D38 D(7,10,15,19) 60.3971 -DE/DX = 0.0 ! ! D39 D(17,10,15,19) 176.2656 -DE/DX = 0.0 ! ! D40 D(4,11,19,15) 23.8283 -DE/DX = 0.0 ! ! D41 D(4,11,19,16) 137.4236 -DE/DX = 0.0 ! ! D42 D(14,11,19,15) -98.7142 -DE/DX = 0.0 ! ! D43 D(14,11,19,16) 14.8811 -DE/DX = 0.0 ! ! D44 D(18,11,19,15) 148.5963 -DE/DX = 0.0 ! ! D45 D(18,11,19,16) -97.8085 -DE/DX = 0.0 ! ! D46 D(10,15,19,11) 26.6906 -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 Thu Feb 22 14:37:12 2018.