Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _product_exo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------------- exercise3_product_exo_pm6 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99841 -1.05554 -0.16228 C 1.71035 -1.55616 0.03551 C 0.63465 -0.67667 0.24043 C 0.8657 0.7134 0.23137 C 2.1601 1.2075 0.02928 C 3.22587 0.32526 -0.16129 H -0.97273 -1.1486 1.57316 H 3.82932 -1.74263 -0.31746 H 1.54219 -2.6314 0.03657 C -0.73112 -1.19766 0.48882 C -0.30529 1.64228 0.38419 H 2.337 2.28243 0.01717 H 4.23195 0.71174 -0.31399 H -0.08062 2.68657 0.08723 S -2.01559 -0.27023 -0.45227 O -3.15619 -0.24185 0.46495 O -1.32454 1.25985 -0.54715 H -0.83446 -2.26692 0.22747 H -0.71799 1.64043 1.41112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.112 estimate D2E/DX2 ! ! R14 R(10,15) 1.8427 estimate D2E/DX2 ! ! R15 R(10,18) 1.1056 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,17) 1.4327 estimate D2E/DX2 ! ! R18 R(11,19) 1.1068 estimate D2E/DX2 ! ! R19 R(15,16) 1.4639 estimate D2E/DX2 ! ! R20 R(15,17) 1.6816 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2459 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8542 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1845 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8021 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0124 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4188 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6573 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.915 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0404 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.778 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1328 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1485 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9929 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8583 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9576 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0306 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0111 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.3647 estimate D2E/DX2 ! ! A20 A(3,10,15) 112.3135 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.7262 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.9253 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.6471 estimate D2E/DX2 ! ! A24 A(15,10,18) 107.5104 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3995 estimate D2E/DX2 ! ! A26 A(4,11,17) 108.8646 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.5796 estimate D2E/DX2 ! ! A28 A(14,11,17) 102.7956 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.006 estimate D2E/DX2 ! ! A30 A(17,11,19) 109.7222 estimate D2E/DX2 ! ! A31 A(10,15,16) 103.4666 estimate D2E/DX2 ! ! A32 A(10,15,17) 101.555 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.7498 estimate D2E/DX2 ! ! A34 A(11,17,15) 119.9054 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1707 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8021 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8002 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4258 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8846 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6034 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0863 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6161 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.3003 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7533 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.3304 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4709 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.0145 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.4536 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.061 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 101.3606 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -136.8835 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -15.2485 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -77.5504 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 44.2055 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 165.8405 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1205 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6763 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.5456 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2513 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.9104 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -50.1523 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 71.739 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 13.5465 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 127.3046 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -110.8041 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5703 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.74 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2268 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4629 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -143.9527 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -30.1485 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -21.3797 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 92.4245 estimate D2E/DX2 ! ! D41 D(18,10,15,16) 91.4803 estimate D2E/DX2 ! ! D42 D(18,10,15,17) -154.7155 estimate D2E/DX2 ! ! D43 D(4,11,17,15) 60.9975 estimate D2E/DX2 ! ! D44 D(14,11,17,15) -178.4736 estimate D2E/DX2 ! ! D45 D(19,11,17,15) -62.6126 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -20.8948 estimate D2E/DX2 ! ! D47 D(16,15,17,11) 88.1288 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 2.998406 -1.055539 -0.162283 2 6 0 1.710350 -1.556158 0.035511 3 6 0 0.634649 -0.676671 0.240425 4 6 0 0.865699 0.713396 0.231373 5 6 0 2.160104 1.207498 0.029282 6 6 0 3.225869 0.325259 -0.161293 7 1 0 -0.972733 -1.148598 1.573163 8 1 0 3.829323 -1.742632 -0.317463 9 1 0 1.542190 -2.631399 0.036573 10 6 0 -0.731117 -1.197655 0.488817 11 6 0 -0.305292 1.642276 0.384191 12 1 0 2.336998 2.282433 0.017171 13 1 0 4.231954 0.711743 -0.313989 14 1 0 -0.080616 2.686571 0.087226 15 16 0 -2.015595 -0.270225 -0.452267 16 8 0 -3.156193 -0.241854 0.464945 17 8 0 -1.324543 1.259853 -0.547154 18 1 0 -0.834457 -2.266915 0.227468 19 1 0 -0.717987 1.640430 1.411118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396005 0.000000 3 C 2.427563 1.404500 0.000000 4 C 2.798667 2.429542 1.409167 0.000000 5 C 2.420906 2.800020 2.433452 1.400165 0.000000 6 C 1.399408 2.423893 2.807074 2.423889 1.396610 7 H 4.334787 3.119201 2.140697 2.940621 4.213007 8 H 1.089312 2.156249 3.413716 3.887977 3.407314 9 H 2.154865 1.088312 2.164751 3.418076 3.888316 10 C 3.788597 2.508938 1.482714 2.503640 3.788811 11 C 4.300147 3.796626 2.506327 1.502462 2.528472 12 H 3.407598 3.889448 3.421130 2.161592 1.089460 13 H 2.160542 3.409401 3.895596 3.410146 2.157816 14 H 4.852424 4.605538 3.441870 2.193105 2.685487 15 S 5.083406 3.971677 2.769262 3.120373 4.455560 16 O 6.239759 5.059155 3.822297 4.140371 5.527516 17 O 4.919050 4.180908 2.865107 2.387861 3.532391 18 H 4.038586 2.649163 2.165021 3.431151 4.591102 19 H 4.853392 4.243500 2.927303 2.181571 3.221849 6 7 8 9 10 6 C 0.000000 7 H 4.775861 0.000000 8 H 2.159796 5.194910 0.000000 9 H 3.408189 3.299189 2.479158 0.000000 10 C 4.289481 1.112021 4.663121 2.725449 0.000000 11 C 3.808042 3.106141 5.389338 4.668868 2.873583 12 H 2.156959 5.014719 4.305829 4.977735 4.663346 13 H 1.088528 5.840460 2.487183 4.305151 5.377952 14 H 4.070676 4.208611 5.921928 5.560294 3.958742 15 S 5.283201 2.441612 6.029032 4.297900 1.842729 16 O 6.437741 2.611097 7.187623 5.288500 2.606745 17 O 4.661395 3.228026 5.969088 4.868340 2.732167 18 H 4.832882 1.755178 4.724687 2.411999 1.105577 19 H 4.444789 2.805322 5.925464 5.024569 2.984215 11 12 13 14 15 11 C 0.000000 12 H 2.743392 0.000000 13 H 4.684010 2.483464 0.000000 14 H 1.108702 2.452161 4.760166 0.000000 15 S 2.698603 5.067692 6.325761 3.574610 0.000000 16 O 3.418202 6.061986 7.490047 4.263510 1.463915 17 O 1.432663 3.843308 5.588332 1.996326 1.681575 18 H 3.947955 5.549677 5.902042 5.012481 2.417415 19 H 1.106752 3.418799 5.323567 1.803703 2.967590 16 17 18 19 16 O 0.000000 17 O 2.575735 0.000000 18 H 3.089939 3.643942 0.000000 19 H 3.222279 2.085085 4.084353 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 2.980940 -0.947947 -0.189128 2 6 0 1.708957 -1.497477 -0.019113 3 6 0 0.603055 -0.661681 0.206823 4 6 0 0.787604 0.734770 0.247077 5 6 0 2.066180 1.278148 0.072599 6 6 0 3.162142 0.438781 -0.139184 7 1 0 -0.997062 -1.232124 1.509437 8 1 0 3.835422 -1.601389 -0.360813 9 1 0 1.576803 -2.577101 -0.056100 10 6 0 -0.746271 -1.235866 0.426071 11 6 0 -0.414813 1.618534 0.421851 12 1 0 2.207152 2.358136 0.098604 13 1 0 4.155812 0.863413 -0.270337 14 1 0 -0.223047 2.679287 0.162526 15 16 0 -2.054315 -0.319730 -0.493366 16 8 0 -3.201690 -0.360702 0.414874 17 8 0 -1.414102 1.234765 -0.530339 18 1 0 -0.811985 -2.298353 0.127572 19 1 0 -0.834476 1.567734 1.444691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187303 0.6905316 0.5684663 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 341.0668944388 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=1902639. 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) = -0.788724941852E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-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 -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80671 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110841 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206681 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123446 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167080 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.792084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846070 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018043 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850886 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845717 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779400 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699639 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.562127 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810693 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.863591 Mulliken charges: 1 1 C -0.110841 2 C -0.206681 3 C 0.093000 4 C -0.102332 5 C -0.123446 6 C -0.167080 7 H 0.207916 8 H 0.146013 9 H 0.153930 10 C -0.611404 11 C -0.018043 12 H 0.149114 13 H 0.151021 14 H 0.154283 15 S 1.220600 16 O -0.699639 17 O -0.562127 18 H 0.189307 19 H 0.136409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035172 2 C -0.052751 3 C 0.093000 4 C -0.102332 5 C 0.025668 6 C -0.016059 10 C -0.214181 11 C 0.272649 15 S 1.220600 16 O -0.699639 17 O -0.562127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0864 Y= -0.8270 Z= -0.6339 Tot= 4.2172 N-N= 3.410668944388D+02 E-N=-6.103380935094D+02 KE=-3.436847802788D+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 0.000012529 0.000021874 0.000066030 2 6 0.000049841 0.000018184 -0.000051811 3 6 0.000000192 -0.000015545 -0.000086140 4 6 0.000012762 -0.000009574 -0.000041548 5 6 -0.000019047 -0.000010813 0.000077581 6 6 0.000014775 0.000017841 0.000131133 7 1 0.000010982 -0.000020071 -0.000056889 8 1 -0.000001300 0.000003872 0.000009310 9 1 0.000007293 0.000006272 -0.000008940 10 6 -0.000020807 -0.000080830 -0.000141894 11 6 -0.000014971 -0.000021058 -0.000097728 12 1 -0.000005326 -0.000005591 0.000010902 13 1 -0.000014667 -0.000003812 0.000021412 14 1 -0.000001420 -0.000003529 -0.000010317 15 16 -0.000258905 0.000007513 0.000170303 16 8 0.000230817 0.000127828 0.000183951 17 8 -0.000004058 -0.000075883 -0.000146074 18 1 0.000004168 0.000042092 -0.000017813 19 1 -0.000002859 0.000001230 -0.000011468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258905 RMS 0.000074412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318436 RMS 0.000098482 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 0.04306 0.06436 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11110 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23755 0.24631 0.31244 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36474 0.39019 0.40296 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89985 RFO step: Lambda=-4.07891508D-05 EMin= 7.99131325D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01057955 RMS(Int)= 0.00006946 Iteration 2 RMS(Cart)= 0.00008470 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64434 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65412 0.00003 0.00000 0.00017 0.00017 2.65429 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66294 -0.00002 0.00000 0.00029 0.00028 2.66322 R7 2.80192 0.00003 0.00000 0.00049 0.00049 2.80242 R8 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64584 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.10142 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R14 3.48225 -0.00007 0.00000 -0.00008 -0.00009 3.48216 R15 2.08924 -0.00004 0.00000 -0.00011 -0.00011 2.08913 R16 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R17 2.70734 0.00000 0.00000 -0.00022 -0.00021 2.70713 R18 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R19 2.76640 -0.00006 0.00000 -0.00007 -0.00007 2.76633 R20 3.17772 -0.00007 0.00000 -0.00046 -0.00046 3.17725 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09761 -0.00002 0.00000 0.00035 0.00034 2.09796 A5 2.09094 0.00000 0.00000 -0.00024 -0.00024 2.09070 A6 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09447 A7 2.08425 -0.00002 0.00000 -0.00055 -0.00055 2.08370 A8 2.10587 0.00020 0.00000 -0.00078 -0.00076 2.10510 A9 2.09291 -0.00018 0.00000 0.00121 0.00118 2.09410 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07307 0.00003 0.00000 0.00131 0.00129 2.07435 A12 2.11417 -0.00007 0.00000 -0.00131 -0.00130 2.11287 A13 2.09699 0.00001 0.00000 0.00026 0.00026 2.09725 A14 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09183 A16 2.09365 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A19 1.92623 -0.00018 0.00000 -0.00175 -0.00173 1.92449 A20 1.96024 0.00022 0.00000 0.00343 0.00340 1.96364 A21 1.96744 0.00006 0.00000 0.00021 0.00021 1.96766 A22 1.90111 -0.00014 0.00000 -0.00202 -0.00201 1.89909 A23 1.82644 0.00003 0.00000 -0.00058 -0.00058 1.82586 A24 1.87641 -0.00001 0.00000 0.00037 0.00039 1.87680 A25 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A26 1.90005 0.00028 0.00000 0.00155 0.00153 1.90158 A27 1.96489 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A28 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A29 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.91501 -0.00017 0.00000 -0.00112 -0.00111 1.91390 A31 1.80583 -0.00020 0.00000 -0.00147 -0.00146 1.80437 A32 1.77247 0.00009 0.00000 0.00074 0.00068 1.77315 A33 1.91549 -0.00007 0.00000 -0.00207 -0.00206 1.91344 A34 2.09274 -0.00024 0.00000 -0.00130 -0.00134 2.09141 D1 -0.00298 -0.00004 0.00000 -0.00173 -0.00173 -0.00471 D2 -3.13814 0.00005 0.00000 0.00292 0.00292 -3.13522 D3 3.13811 -0.00006 0.00000 -0.00284 -0.00285 3.13526 D4 0.00294 0.00003 0.00000 0.00181 0.00181 0.00475 D5 -0.00743 -0.00004 0.00000 -0.00187 -0.00187 -0.00930 D6 3.13958 -0.00001 0.00000 -0.00067 -0.00066 3.13891 D7 3.13467 -0.00002 0.00000 -0.00076 -0.00076 3.13391 D8 -0.00151 0.00001 0.00000 0.00045 0.00045 -0.00106 D9 0.01075 0.00009 0.00000 0.00420 0.00420 0.01496 D10 -3.11193 0.00019 0.00000 0.01079 0.01078 -3.10114 D11 -3.13729 0.00000 0.00000 -0.00046 -0.00046 -3.13774 D12 0.02322 0.00010 0.00000 0.00613 0.00612 0.02934 D13 -0.00822 -0.00006 0.00000 -0.00312 -0.00312 -0.01134 D14 3.08949 -0.00002 0.00000 -0.00114 -0.00114 3.08835 D15 3.11460 -0.00016 0.00000 -0.00967 -0.00968 3.10493 D16 -0.07088 -0.00012 0.00000 -0.00769 -0.00770 -0.07857 D17 1.76908 -0.00009 0.00000 -0.01158 -0.01158 1.75749 D18 -2.38907 -0.00024 0.00000 -0.01305 -0.01306 -2.40213 D19 -0.26614 -0.00004 0.00000 -0.00985 -0.00985 -0.27599 D20 -1.35351 0.00001 0.00000 -0.00495 -0.00495 -1.35846 D21 0.77153 -0.00014 0.00000 -0.00641 -0.00642 0.76511 D22 2.89446 0.00006 0.00000 -0.00321 -0.00322 2.89124 D23 -0.00210 -0.00002 0.00000 -0.00045 -0.00045 -0.00255 D24 3.13594 0.00003 0.00000 0.00169 0.00169 3.13764 D25 -3.09876 -0.00006 0.00000 -0.00254 -0.00254 -3.10129 D26 0.03929 -0.00001 0.00000 -0.00040 -0.00040 0.03889 D27 -2.86078 -0.00001 0.00000 0.00812 0.00812 -2.85265 D28 -0.87532 0.00012 0.00000 0.00937 0.00938 -0.86595 D29 1.25208 0.00005 0.00000 0.00890 0.00890 1.26098 D30 0.23643 0.00003 0.00000 0.01016 0.01016 0.24659 D31 2.22188 0.00016 0.00000 0.01141 0.01141 2.23330 D32 -1.93390 0.00009 0.00000 0.01094 0.01093 -1.92296 D33 0.00995 0.00007 0.00000 0.00295 0.00296 0.01291 D34 -3.13705 0.00004 0.00000 0.00175 0.00175 -3.13531 D35 -3.12810 0.00002 0.00000 0.00082 0.00082 -3.12728 D36 0.00808 -0.00001 0.00000 -0.00039 -0.00039 0.00769 D37 -2.51245 0.00031 0.00000 0.01940 0.01941 -2.49304 D38 -0.52619 0.00021 0.00000 0.01695 0.01695 -0.50924 D39 -0.37315 0.00013 0.00000 0.01805 0.01805 -0.35509 D40 1.61311 0.00003 0.00000 0.01560 0.01559 1.62870 D41 1.59663 0.00009 0.00000 0.01659 0.01659 1.61322 D42 -2.70030 -0.00001 0.00000 0.01413 0.01413 -2.68617 D43 1.06461 -0.00002 0.00000 0.00582 0.00580 1.07041 D44 -3.11495 0.00005 0.00000 0.00629 0.00628 -3.10867 D45 -1.09280 0.00000 0.00000 0.00579 0.00579 -1.08701 D46 -0.36468 -0.00011 0.00000 -0.01653 -0.01652 -0.38121 D47 1.53814 -0.00032 0.00000 -0.01854 -0.01855 1.51959 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.063581 0.001800 NO RMS Displacement 0.010576 0.001200 NO Predicted change in Energy=-2.054842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999368 -1.054978 -0.159492 2 6 0 1.710083 -1.556118 0.028675 3 6 0 0.633126 -0.677591 0.231716 4 6 0 0.864068 0.712661 0.225381 5 6 0 2.159528 1.207212 0.031646 6 6 0 3.226856 0.325713 -0.152772 7 1 0 -0.965631 -1.159270 1.569566 8 1 0 3.831374 -1.741655 -0.310572 9 1 0 1.542549 -2.631445 0.028015 10 6 0 -0.731375 -1.201048 0.483400 11 6 0 -0.306388 1.642670 0.374417 12 1 0 2.336328 2.282188 0.023247 13 1 0 4.233920 0.712700 -0.297330 14 1 0 -0.081214 2.685206 0.071711 15 16 0 -2.025699 -0.269445 -0.439811 16 8 0 -3.148522 -0.229315 0.498591 17 8 0 -1.328484 1.256387 -0.552031 18 1 0 -0.835398 -2.268807 0.216495 19 1 0 -0.717480 1.646747 1.401963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395995 0.000000 3 C 2.427872 1.404589 0.000000 4 C 2.798602 2.429360 1.409318 0.000000 5 C 2.420613 2.799643 2.433601 1.400117 0.000000 6 C 1.399322 2.423801 2.807469 2.423942 1.396510 7 H 4.326862 3.113082 2.139599 2.942577 4.210945 8 H 1.089305 2.156244 3.413956 3.887906 3.407051 9 H 2.154700 1.088301 2.164738 3.417943 3.887926 10 C 3.788547 2.508698 1.482975 2.504854 3.789606 11 C 4.300044 3.797095 2.507322 1.502364 2.527421 12 H 3.407299 3.889062 3.421206 2.161440 1.089450 13 H 2.160510 3.409335 3.895961 3.410150 2.157747 14 H 4.851022 4.604283 3.441553 2.192740 2.684584 15 S 5.093813 3.978828 2.772523 3.123743 4.463061 16 O 6.237895 5.058386 3.817465 4.130720 5.518790 17 O 4.922072 4.180944 2.863991 2.388994 3.536852 18 H 4.039824 2.650033 2.165355 3.431824 4.591999 19 H 4.853083 4.247037 2.931922 2.181320 3.216851 6 7 8 9 10 6 C 0.000000 7 H 4.769546 0.000000 8 H 2.159711 5.185109 0.000000 9 H 3.407985 3.291603 2.478929 0.000000 10 C 4.289908 1.111925 4.662760 2.724728 0.000000 11 C 3.807377 3.116705 5.389243 4.669756 2.877363 12 H 2.156807 5.013749 4.305567 4.977339 4.664277 13 H 1.088501 5.833087 2.487182 4.304955 5.378301 14 H 4.069512 4.219687 5.920437 5.559253 3.961712 15 S 5.293953 2.439903 6.040646 4.304683 1.842682 16 O 6.432556 2.603232 7.187549 5.291296 2.605205 17 O 4.666549 3.235465 5.972494 4.867702 2.732699 18 H 4.834232 1.754661 4.725934 2.412812 1.105517 19 H 4.440734 2.821950 5.925041 5.029751 2.992304 11 12 13 14 15 11 C 0.000000 12 H 2.741579 0.000000 13 H 4.683000 2.483328 0.000000 14 H 1.108700 2.451384 4.758923 0.000000 15 S 2.697254 5.074696 6.337802 3.573883 0.000000 16 O 3.405506 6.051213 7.484740 4.252651 1.463878 17 O 1.432550 3.848904 5.594712 1.996562 1.681329 18 H 3.950245 5.550563 5.903506 5.013182 2.417643 19 H 1.106736 3.410336 5.317556 1.803553 2.962324 16 17 18 19 16 O 0.000000 17 O 2.573647 0.000000 18 H 3.096715 3.641532 0.000000 19 H 3.200884 2.084179 4.092774 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 2.984883 -0.944745 -0.183794 2 6 0 1.711937 -1.495961 -0.027044 3 6 0 0.603493 -0.662479 0.195505 4 6 0 0.786431 0.734185 0.240679 5 6 0 2.065827 1.279230 0.078197 6 6 0 3.164577 0.441786 -0.125948 7 1 0 -0.990130 -1.245784 1.498580 8 1 0 3.841436 -1.596820 -0.350230 9 1 0 1.581578 -2.575672 -0.067424 10 6 0 -0.744446 -1.240813 0.414148 11 6 0 -0.416724 1.617823 0.410089 12 1 0 2.205544 2.359227 0.109609 13 1 0 4.159011 0.867807 -0.246125 14 1 0 -0.224799 2.677558 0.146760 15 16 0 -2.061436 -0.321599 -0.489211 16 8 0 -3.193685 -0.353261 0.438125 17 8 0 -1.416207 1.230159 -0.540146 18 1 0 -0.809111 -2.301310 0.108640 19 1 0 -0.837284 1.571254 1.432746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215685 0.6898692 0.5680241 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 341.0684997295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000224 -0.000288 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789056230448E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000009306 -0.000025944 0.000018992 2 6 0.000007243 -0.000000078 0.000251250 3 6 -0.000008457 0.000091149 0.000119413 4 6 -0.000136182 -0.000200656 -0.000143307 5 6 0.000005591 0.000054687 0.000167583 6 6 0.000042352 0.000008169 -0.000076140 7 1 0.000014015 -0.000016145 0.000128715 8 1 -0.000008200 -0.000003610 -0.000023751 9 1 -0.000017718 -0.000002153 -0.000118894 10 6 0.000050065 0.000024019 -0.000375862 11 6 -0.000081374 0.000020145 0.000043671 12 1 -0.000000363 0.000011655 -0.000029917 13 1 0.000002710 -0.000001421 0.000040493 14 1 -0.000016775 -0.000000251 -0.000047782 15 16 0.000026098 0.000045355 0.000127365 16 8 -0.000063181 0.000056533 0.000243921 17 8 0.000101396 -0.000147875 -0.000301271 18 1 0.000042569 0.000060458 -0.000122738 19 1 0.000030907 0.000025962 0.000098259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375862 RMS 0.000105638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206374 RMS 0.000068331 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= -3.31D-05 DEPred=-2.05D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 5.0454D-01 1.8782D-01 Trust test= 1.61D+00 RLast= 6.26D-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 --- 0.02462 0.04181 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11101 0.11508 0.11828 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33511 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36489 0.39017 0.40416 Eigenvalues --- 0.41667 0.44338 0.45369 0.45859 0.46142 Eigenvalues --- 0.90467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.30338984D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67144 -1.67144 Iteration 1 RMS(Cart)= 0.02657104 RMS(Int)= 0.00045602 Iteration 2 RMS(Cart)= 0.00053767 RMS(Int)= 0.00010863 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R2 2.64434 0.00003 -0.00027 0.00006 -0.00017 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65429 -0.00002 0.00028 -0.00010 0.00017 2.65445 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66322 -0.00015 0.00047 -0.00042 0.00004 2.66326 R7 2.80242 -0.00016 0.00083 -0.00059 0.00023 2.80264 R8 2.64584 0.00004 -0.00015 0.00042 0.00025 2.64609 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00041 2.83864 R10 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00007 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 2.10123 0.00012 -0.00030 0.00116 0.00086 2.10209 R14 3.48216 -0.00012 -0.00015 -0.00083 -0.00104 3.48112 R15 2.08913 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R16 2.09514 0.00001 0.00000 0.00008 0.00007 2.09521 R17 2.70713 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R18 2.09143 0.00008 -0.00005 0.00067 0.00062 2.09205 R19 2.76633 0.00021 -0.00012 0.00067 0.00056 2.76689 R20 3.17725 -0.00008 -0.00078 -0.00089 -0.00168 3.17557 A1 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A2 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A3 2.09264 0.00001 0.00000 0.00022 0.00021 2.09285 A4 2.09796 -0.00001 0.00058 0.00049 0.00101 2.09897 A5 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A6 2.09447 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A7 2.08370 0.00005 -0.00091 -0.00010 -0.00099 2.08272 A8 2.10510 0.00003 -0.00128 -0.00241 -0.00351 2.10160 A9 2.09410 -0.00009 0.00198 0.00257 0.00428 2.09838 A10 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A11 2.07435 0.00005 0.00215 0.00186 0.00380 2.07815 A12 2.11287 -0.00005 -0.00217 -0.00173 -0.00371 2.10916 A13 2.09725 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09377 A15 2.09183 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00031 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.92449 -0.00015 -0.00290 -0.00168 -0.00447 1.92002 A20 1.96364 0.00017 0.00567 0.00478 0.01006 1.97370 A21 1.96766 -0.00001 0.00036 -0.00224 -0.00180 1.96586 A22 1.89909 -0.00006 -0.00336 -0.00066 -0.00395 1.89514 A23 1.82586 0.00006 -0.00097 0.00078 -0.00024 1.82561 A24 1.87680 -0.00003 0.00065 -0.00125 -0.00044 1.87636 A25 1.97880 -0.00001 -0.00067 -0.00084 -0.00139 1.97740 A26 1.90158 0.00008 0.00256 -0.00050 0.00186 1.90344 A27 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A28 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A29 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A30 1.91390 0.00000 -0.00186 0.00207 0.00026 1.91416 A31 1.80437 -0.00006 -0.00245 0.00008 -0.00226 1.80211 A32 1.77315 0.00003 0.00113 0.00114 0.00164 1.77479 A33 1.91344 0.00002 -0.00344 0.00002 -0.00330 1.91014 A34 2.09141 -0.00015 -0.00223 -0.00159 -0.00423 2.08718 D1 -0.00471 0.00001 -0.00289 0.00287 -0.00004 -0.00475 D2 -3.13522 -0.00004 0.00488 -0.00712 -0.00225 -3.13747 D3 3.13526 0.00002 -0.00476 0.00486 0.00009 3.13535 D4 0.00475 -0.00003 0.00302 -0.00514 -0.00213 0.00262 D5 -0.00930 -0.00001 -0.00313 -0.00069 -0.00382 -0.01313 D6 3.13891 -0.00002 -0.00111 -0.00188 -0.00298 3.13593 D7 3.13391 -0.00002 -0.00127 -0.00267 -0.00395 3.12996 D8 -0.00106 -0.00003 0.00075 -0.00386 -0.00311 -0.00417 D9 0.01496 0.00001 0.00703 -0.00129 0.00576 0.02072 D10 -3.10114 0.00002 0.01802 -0.00408 0.01391 -3.08723 D11 -3.13774 0.00007 -0.00076 0.00873 0.00799 -3.12976 D12 0.02934 0.00007 0.01023 0.00594 0.01614 0.04548 D13 -0.01134 -0.00003 -0.00521 -0.00245 -0.00768 -0.01902 D14 3.08835 -0.00002 -0.00191 -0.00402 -0.00596 3.08238 D15 3.10493 -0.00003 -0.01617 0.00025 -0.01593 3.08899 D16 -0.07857 -0.00002 -0.01287 -0.00132 -0.01421 -0.09278 D17 1.75749 -0.00005 -0.01936 -0.01268 -0.03201 1.72548 D18 -2.40213 -0.00011 -0.02183 -0.01143 -0.03337 -2.43550 D19 -0.27599 -0.00003 -0.01647 -0.01116 -0.02770 -0.30369 D20 -1.35846 -0.00005 -0.00827 -0.01545 -0.02371 -1.38217 D21 0.76511 -0.00011 -0.01074 -0.01420 -0.02507 0.74004 D22 2.89124 -0.00003 -0.00538 -0.01393 -0.01940 2.87184 D23 -0.00255 0.00003 -0.00075 0.00465 0.00390 0.00135 D24 3.13764 0.00000 0.00283 -0.00115 0.00168 3.13931 D25 -3.10129 0.00001 -0.00424 0.00616 0.00196 -3.09933 D26 0.03889 -0.00001 -0.00066 0.00037 -0.00026 0.03863 D27 -2.85265 0.00003 0.01357 0.00848 0.02208 -2.83057 D28 -0.86595 0.00004 0.01567 0.00621 0.02195 -0.84400 D29 1.26098 0.00006 0.01487 0.00877 0.02362 1.28460 D30 0.24659 0.00005 0.01698 0.00693 0.02391 0.27050 D31 2.23330 0.00006 0.01908 0.00466 0.02378 2.25707 D32 -1.92296 0.00008 0.01828 0.00722 0.02545 -1.89751 D33 0.01291 -0.00001 0.00494 -0.00308 0.00188 0.01479 D34 -3.13531 0.00000 0.00292 -0.00188 0.00104 -3.13427 D35 -3.12728 0.00002 0.00137 0.00271 0.00410 -3.12318 D36 0.00769 0.00002 -0.00065 0.00390 0.00326 0.01095 D37 -2.49304 0.00016 0.03245 0.02290 0.05542 -2.43761 D38 -0.50924 0.00017 0.02833 0.02335 0.05169 -0.45755 D39 -0.35509 0.00004 0.03017 0.02349 0.05364 -0.30146 D40 1.62870 0.00006 0.02606 0.02394 0.04991 1.67861 D41 1.61322 0.00007 0.02773 0.02345 0.05122 1.66445 D42 -2.68617 0.00009 0.02362 0.02390 0.04749 -2.63867 D43 1.07041 0.00002 0.00970 0.00862 0.01816 1.08857 D44 -3.10867 0.00002 0.01050 0.00677 0.01719 -3.09147 D45 -1.08701 0.00002 0.00967 0.00706 0.01670 -1.07031 D46 -0.38121 -0.00015 -0.02762 -0.02151 -0.04908 -0.43028 D47 1.51959 -0.00020 -0.03101 -0.02091 -0.05198 1.46760 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.157457 0.001800 NO RMS Displacement 0.026546 0.001200 NO Predicted change in Energy=-3.830143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000841 -1.053599 -0.151390 2 6 0 1.709673 -1.555697 0.020416 3 6 0 0.629838 -0.679342 0.218091 4 6 0 0.859828 0.711101 0.215914 5 6 0 2.157679 1.206733 0.040903 6 6 0 3.228069 0.326942 -0.133611 7 1 0 -0.951049 -1.195142 1.559998 8 1 0 3.834266 -1.739428 -0.298384 9 1 0 1.542357 -2.631010 0.009078 10 6 0 -0.731850 -1.210523 0.469538 11 6 0 -0.309386 1.644469 0.350824 12 1 0 2.333692 2.281905 0.037306 13 1 0 4.236759 0.715100 -0.262585 14 1 0 -0.082142 2.681203 0.030125 15 16 0 -2.048606 -0.266749 -0.407325 16 8 0 -3.125681 -0.195200 0.581913 17 8 0 -1.334340 1.245935 -0.566963 18 1 0 -0.834564 -2.272204 0.179648 19 1 0 -0.718375 1.667317 1.379319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395970 0.000000 3 C 2.428629 1.404677 0.000000 4 C 2.798753 2.428751 1.409338 0.000000 5 C 2.420124 2.798598 2.433716 1.400249 0.000000 6 C 1.399230 2.423547 2.808399 2.424523 1.396503 7 H 4.308865 3.095118 2.136813 2.952898 4.211988 8 H 1.089296 2.156220 3.414511 3.888043 3.406747 9 H 2.154333 1.088311 2.164575 3.417358 3.886889 10 C 3.787236 2.506370 1.483096 2.508068 3.791600 11 C 4.299930 3.798267 2.509952 1.502145 2.524693 12 H 3.406799 3.888042 3.421226 2.161388 1.089490 13 H 2.160592 3.409219 3.896845 3.410665 2.157865 14 H 4.846285 4.600219 3.440277 2.191603 2.681599 15 S 5.116791 3.996125 2.781267 3.131071 4.479385 16 O 6.229675 5.054392 3.804035 4.103610 5.492904 17 O 4.924871 4.178537 2.860245 2.390255 3.544748 18 H 4.037934 2.647995 2.164061 3.431091 4.590835 19 H 4.855824 4.257917 2.944985 2.181419 3.205493 6 7 8 9 10 6 C 0.000000 7 H 4.759210 0.000000 8 H 2.159748 5.162274 0.000000 9 H 3.407560 3.268661 2.478366 0.000000 10 C 4.290518 1.112380 4.660350 2.720629 0.000000 11 C 3.805804 3.152337 5.389071 4.671773 2.888520 12 H 2.156618 5.019758 4.305290 4.976318 4.667057 13 H 1.088465 5.821013 2.487567 4.304655 5.378764 14 H 4.065323 4.256943 5.915078 5.555092 3.969979 15 S 5.317019 2.436577 6.065380 4.319507 1.842131 16 O 6.415196 2.585645 7.183344 5.296403 2.602679 17 O 4.674176 3.260328 5.974866 4.861884 2.733407 18 H 4.833081 1.754707 4.723382 2.409894 1.105329 19 H 4.433958 2.877578 5.928503 5.046195 3.018252 11 12 13 14 15 11 C 0.000000 12 H 2.736875 0.000000 13 H 4.680538 2.483238 0.000000 14 H 1.108740 2.448622 4.754382 0.000000 15 S 2.693034 5.088995 6.363238 3.570541 0.000000 16 O 3.371839 6.019751 7.466414 4.223895 1.464173 17 O 1.432374 3.859124 5.604604 1.996123 1.680438 18 H 3.955432 5.549596 5.902361 5.012457 2.416669 19 H 1.107067 3.390256 5.306215 1.803630 2.949953 16 17 18 19 16 O 0.000000 17 O 2.570153 0.000000 18 H 3.118490 3.631048 0.000000 19 H 3.146418 2.084464 4.119774 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 2.992991 -0.936427 -0.172241 2 6 0 1.719082 -1.491975 -0.040880 3 6 0 0.604525 -0.664339 0.173352 4 6 0 0.782481 0.732612 0.228968 5 6 0 2.063355 1.282076 0.094261 6 6 0 3.168265 0.449747 -0.097116 7 1 0 -0.975474 -1.290392 1.468586 8 1 0 3.853486 -1.584861 -0.332387 9 1 0 1.592189 -2.571420 -0.096732 10 6 0 -0.739928 -1.254660 0.382018 11 6 0 -0.422594 1.616376 0.381272 12 1 0 2.199163 2.362288 0.135326 13 1 0 4.163548 0.879461 -0.194657 14 1 0 -0.229525 2.672603 0.104844 15 16 0 -2.078015 -0.325985 -0.478522 16 8 0 -3.171363 -0.333127 0.495306 17 8 0 -1.418430 1.217022 -0.567685 18 1 0 -0.798705 -2.307125 0.049429 19 1 0 -0.847150 1.583579 1.403169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255145 0.6888826 0.5675363 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 341.0977946040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000462 -0.000516 -0.000740 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789510193830E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.000013385 -0.000057342 -0.000023044 2 6 0.000087058 -0.000115052 0.000035187 3 6 0.000027504 0.000445077 0.000293033 4 6 -0.000138490 -0.000370497 -0.000139322 5 6 0.000098589 0.000022768 -0.000147341 6 6 -0.000033296 0.000050655 -0.000077592 7 1 0.000018606 -0.000016561 0.000245135 8 1 -0.000007687 0.000002031 0.000011763 9 1 0.000016176 -0.000026926 0.000038733 10 6 -0.000116851 0.000089186 -0.000286005 11 6 -0.000091597 0.000205200 0.000317757 12 1 0.000021584 -0.000002846 0.000042287 13 1 -0.000004451 -0.000000006 0.000030101 14 1 -0.000006848 0.000068961 -0.000019978 15 16 0.000372806 0.000103298 -0.000036326 16 8 -0.000400957 -0.000060506 0.000281708 17 8 0.000130793 -0.000286159 -0.000328805 18 1 -0.000000420 -0.000041629 -0.000262822 19 1 0.000040866 -0.000009655 0.000025531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445077 RMS 0.000163837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482326 RMS 0.000086958 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= -4.54D-05 DEPred=-3.83D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3038D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00167 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02467 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10151 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19476 0.22000 0.22281 0.22854 0.23115 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36578 0.38991 0.40427 Eigenvalues --- 0.41664 0.44435 0.45407 0.45869 0.46143 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93554650D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35730 -0.59008 0.23278 Iteration 1 RMS(Cart)= 0.01021187 RMS(Int)= 0.00007414 Iteration 2 RMS(Cart)= 0.00008223 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65445 0.00014 0.00002 0.00054 0.00056 2.65501 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66326 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80264 0.00000 -0.00003 0.00063 0.00059 2.80324 R8 2.64609 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00010 0.00026 0.00017 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63883 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R14 3.48112 -0.00016 -0.00035 -0.00057 -0.00094 3.48018 R15 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R16 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R17 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70697 R18 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R19 2.76689 0.00048 0.00021 0.00055 0.00076 2.76765 R20 3.17557 -0.00005 -0.00049 -0.00042 -0.00091 3.17465 A1 2.09846 -0.00003 -0.00007 -0.00010 -0.00018 2.09828 A2 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A4 2.09897 -0.00002 0.00028 0.00011 0.00037 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09402 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10160 -0.00014 -0.00108 -0.00120 -0.00221 2.09939 A9 2.09838 0.00008 0.00126 0.00135 0.00254 2.10092 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07815 0.00003 0.00106 0.00054 0.00154 2.07969 A12 2.10916 0.00000 -0.00102 -0.00045 -0.00142 2.10774 A13 2.09792 0.00001 0.00018 0.00017 0.00033 2.09826 A14 2.09377 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.92002 -0.00003 -0.00119 -0.00020 -0.00136 1.91866 A20 1.97370 0.00001 0.00281 0.00144 0.00412 1.97782 A21 1.96586 -0.00003 -0.00069 -0.00104 -0.00169 1.96417 A22 1.89514 0.00006 -0.00094 0.00033 -0.00059 1.89455 A23 1.82561 0.00008 0.00005 0.00095 0.00098 1.82659 A24 1.87636 -0.00007 -0.00025 -0.00150 -0.00169 1.87468 A25 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97732 A26 1.90344 -0.00019 0.00031 -0.00119 -0.00093 1.90251 A27 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A28 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.91416 0.00010 0.00035 0.00037 0.00073 1.91490 A31 1.80211 0.00007 -0.00047 0.00046 0.00003 1.80213 A32 1.77479 -0.00003 0.00043 0.00045 0.00069 1.77547 A33 1.91014 0.00013 -0.00070 0.00117 0.00050 1.91064 A34 2.08718 0.00007 -0.00120 -0.00037 -0.00169 2.08549 D1 -0.00475 0.00000 0.00039 -0.00134 -0.00095 -0.00569 D2 -3.13747 -0.00002 -0.00148 0.00180 0.00032 -3.13716 D3 3.13535 0.00000 0.00069 -0.00218 -0.00149 3.13386 D4 0.00262 -0.00001 -0.00118 0.00096 -0.00022 0.00240 D5 -0.01313 0.00002 -0.00093 0.00062 -0.00031 -0.01344 D6 3.13593 -0.00001 -0.00091 -0.00084 -0.00175 3.13418 D7 3.12996 0.00002 -0.00124 0.00147 0.00023 3.13019 D8 -0.00417 -0.00002 -0.00122 0.00001 -0.00121 -0.00538 D9 0.02072 -0.00003 0.00108 0.00037 0.00146 0.02218 D10 -3.08723 -0.00010 0.00246 -0.00142 0.00104 -3.08619 D11 -3.12976 -0.00001 0.00296 -0.00277 0.00019 -3.12957 D12 0.04548 -0.00009 0.00434 -0.00457 -0.00023 0.04524 D13 -0.01902 0.00004 -0.00202 0.00130 -0.00072 -0.01974 D14 3.08238 0.00003 -0.00186 0.00138 -0.00050 3.08189 D15 3.08899 0.00011 -0.00344 0.00305 -0.00039 3.08860 D16 -0.09278 0.00010 -0.00329 0.00312 -0.00017 -0.09295 D17 1.72548 -0.00002 -0.00874 -0.00682 -0.01555 1.70993 D18 -2.43550 0.00004 -0.00888 -0.00554 -0.01445 -2.44995 D19 -0.30369 -0.00008 -0.00760 -0.00723 -0.01486 -0.31855 D20 -1.38217 -0.00009 -0.00732 -0.00860 -0.01592 -1.39809 D21 0.74004 -0.00004 -0.00746 -0.00732 -0.01482 0.72522 D22 2.87184 -0.00015 -0.00618 -0.00901 -0.01523 2.85661 D23 0.00135 -0.00002 0.00150 -0.00202 -0.00052 0.00083 D24 3.13931 0.00001 0.00020 0.00163 0.00183 3.14115 D25 -3.09933 -0.00001 0.00129 -0.00212 -0.00082 -3.10015 D26 0.03863 0.00002 0.00000 0.00153 0.00154 0.04017 D27 -2.83057 0.00004 0.00600 0.00000 0.00601 -2.82457 D28 -0.84400 -0.00001 0.00566 -0.00027 0.00540 -0.83860 D29 1.28460 0.00000 0.00637 -0.00056 0.00580 1.29040 D30 0.27050 0.00003 0.00618 0.00008 0.00626 0.27676 D31 2.25707 -0.00002 0.00584 -0.00019 0.00566 2.26273 D32 -1.89751 -0.00001 0.00655 -0.00048 0.00605 -1.89146 D33 0.01479 -0.00001 -0.00002 0.00106 0.00105 0.01584 D34 -3.13427 0.00003 -0.00004 0.00252 0.00249 -3.13178 D35 -3.12318 -0.00004 0.00127 -0.00259 -0.00131 -3.12448 D36 0.01095 -0.00001 0.00126 -0.00112 0.00013 0.01109 D37 -2.43761 -0.00008 0.01528 0.00703 0.02233 -2.41528 D38 -0.45755 0.00007 0.01453 0.00860 0.02312 -0.43442 D39 -0.30146 -0.00008 0.01496 0.00797 0.02293 -0.27853 D40 1.67861 0.00007 0.01420 0.00954 0.02372 1.70233 D41 1.66445 0.00000 0.01444 0.00849 0.02294 1.68739 D42 -2.63867 0.00016 0.01368 0.01005 0.02373 -2.61494 D43 1.08857 0.00005 0.00514 0.00353 0.00862 1.09719 D44 -3.09147 0.00002 0.00468 0.00344 0.00810 -3.08337 D45 -1.07031 0.00007 0.00462 0.00393 0.00854 -1.06177 D46 -0.43028 -0.00011 -0.01369 -0.00735 -0.02102 -0.45130 D47 1.46760 0.00000 -0.01426 -0.00624 -0.02051 1.44709 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058404 0.001800 NO RMS Displacement 0.010207 0.001200 NO Predicted change in Energy=-6.935436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001302 -1.053153 -0.147372 2 6 0 1.709685 -1.555364 0.020093 3 6 0 0.628666 -0.679385 0.215034 4 6 0 0.858230 0.710927 0.212687 5 6 0 2.156674 1.206746 0.041129 6 6 0 3.228032 0.327444 -0.129114 7 1 0 -0.947020 -1.214383 1.555054 8 1 0 3.835410 -1.738869 -0.290815 9 1 0 1.542962 -2.630813 0.008685 10 6 0 -0.732482 -1.214444 0.463010 11 6 0 -0.310245 1.645907 0.343800 12 1 0 2.332696 2.281923 0.039099 13 1 0 4.237187 0.715941 -0.253040 14 1 0 -0.082480 2.680847 0.017203 15 16 0 -2.056745 -0.264184 -0.394275 16 8 0 -3.116956 -0.182326 0.612819 17 8 0 -1.335434 1.242616 -0.571787 18 1 0 -0.834055 -2.272192 0.158062 19 1 0 -0.718416 1.674574 1.372540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395900 0.000000 3 C 2.429083 1.404971 0.000000 4 C 2.798996 2.428609 1.409139 0.000000 5 C 2.419933 2.798123 2.433628 1.400437 0.000000 6 C 1.399209 2.423345 2.808709 2.424840 1.396411 7 H 4.302732 3.087144 2.136507 2.961030 4.217434 8 H 1.089274 2.156164 3.414908 3.888266 3.406610 9 H 2.154094 1.088355 2.164852 3.417265 3.886458 10 C 3.786784 2.505311 1.483410 2.509996 3.793069 11 C 4.300293 3.799084 2.510999 1.502236 2.523917 12 H 3.406543 3.887579 3.421114 2.161530 1.089492 13 H 2.160618 3.409061 3.897109 3.410906 2.157768 14 H 4.845571 4.599712 3.440353 2.191743 2.680925 15 S 5.125161 4.003104 2.784795 3.133101 4.483984 16 O 6.226501 5.053020 3.799340 4.093911 5.483386 17 O 4.925238 4.177530 2.858472 2.389614 3.545669 18 H 4.036002 2.646411 2.163292 3.430133 4.589242 19 H 4.856638 4.261136 2.948826 2.181671 3.202758 6 7 8 9 10 6 C 0.000000 7 H 4.758646 0.000000 8 H 2.159792 5.153053 0.000000 9 H 3.407305 3.255387 2.478020 0.000000 10 C 4.291119 1.112918 4.659283 2.718484 0.000000 11 C 3.805443 3.170785 5.389424 4.673009 2.893805 12 H 2.156365 5.027804 4.305085 4.975900 4.669005 13 H 1.088432 5.819911 2.487758 4.304430 5.379287 14 H 4.064407 4.276124 5.914273 5.554806 3.974235 15 S 5.324397 2.436032 6.074775 4.326800 1.841631 16 O 6.408525 2.581001 7.181558 5.298575 2.602580 17 O 4.675331 3.272791 5.975435 4.860613 2.733404 18 H 4.831265 1.755935 4.721211 2.408554 1.105505 19 H 4.432175 2.903729 5.929222 5.050771 3.028839 11 12 13 14 15 11 C 0.000000 12 H 2.735415 0.000000 13 H 4.679764 2.482888 0.000000 14 H 1.108893 2.447999 4.753253 0.000000 15 S 2.691369 5.092904 6.371356 3.569348 0.000000 16 O 3.360421 6.008359 7.459224 4.214328 1.464577 17 O 1.432465 3.861156 5.606523 1.996325 1.679954 18 H 3.957319 5.548192 5.900462 5.011717 2.414983 19 H 1.107128 3.384705 5.302782 1.803868 2.944749 16 17 18 19 16 O 0.000000 17 O 2.570519 0.000000 18 H 3.128255 3.624629 0.000000 19 H 3.127018 2.085115 4.131016 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 2.995947 -0.933363 -0.167133 2 6 0 1.722004 -1.490546 -0.044040 3 6 0 0.604926 -0.664891 0.166612 4 6 0 0.780774 0.732004 0.225219 5 6 0 2.061852 1.283233 0.097902 6 6 0 3.168991 0.452870 -0.088389 7 1 0 -0.971253 -1.314184 1.454534 8 1 0 3.858138 -1.580523 -0.323105 9 1 0 1.597044 -2.570128 -0.102385 10 6 0 -0.738573 -1.260838 0.367519 11 6 0 -0.424884 1.615909 0.372910 12 1 0 2.196339 2.363453 0.142982 13 1 0 4.164371 0.884037 -0.177812 14 1 0 -0.231703 2.671375 0.093056 15 16 0 -2.083880 -0.326565 -0.474435 16 8 0 -3.163211 -0.326682 0.515530 17 8 0 -1.418266 1.212486 -0.577036 18 1 0 -0.794195 -2.308109 0.017846 19 1 0 -0.851066 1.586431 1.394297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259732 0.6886176 0.5673984 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 341.0993717935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000169 -0.000284 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789614265113E-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 -0.000069729 -0.000106661 -0.000024253 2 6 0.000078377 -0.000069601 0.000140350 3 6 -0.000038854 0.000328536 0.000113008 4 6 -0.000105361 -0.000268081 -0.000122945 5 6 0.000118778 0.000001667 0.000023511 6 6 -0.000032562 0.000100431 -0.000018578 7 1 0.000052969 -0.000017714 0.000046445 8 1 -0.000003008 0.000002999 -0.000012977 9 1 -0.000003712 -0.000001421 0.000018586 10 6 -0.000040001 0.000077019 -0.000025514 11 6 -0.000004878 0.000153800 0.000225250 12 1 -0.000008147 0.000003539 -0.000028812 13 1 0.000002907 0.000001236 -0.000039636 14 1 -0.000008506 -0.000006966 0.000019680 15 16 0.000225893 0.000125593 -0.000086026 16 8 -0.000210698 -0.000050735 0.000157754 17 8 0.000017210 -0.000217614 -0.000178502 18 1 0.000000218 -0.000035662 -0.000181711 19 1 0.000029104 -0.000020363 -0.000025632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328536 RMS 0.000106554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258166 RMS 0.000057790 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= -1.04D-05 DEPred=-6.94D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 8.4853D-01 2.3139D-01 Trust test= 1.50D+00 RLast= 7.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14837 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33025 0.33095 0.33464 0.34878 0.34892 Eigenvalues --- 0.34987 0.35011 0.36576 0.38763 0.40387 Eigenvalues --- 0.41696 0.44165 0.45325 0.45857 0.46186 Eigenvalues --- 0.89766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.02847645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77510 -0.66450 -0.57903 0.46842 Iteration 1 RMS(Cart)= 0.00768397 RMS(Int)= 0.00003995 Iteration 2 RMS(Cart)= 0.00004899 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00020 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83881 0.00003 0.00017 -0.00011 0.00008 2.83889 R10 2.63883 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R14 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R15 2.08910 0.00008 0.00027 0.00027 0.00054 2.08965 R16 2.09550 -0.00001 0.00023 -0.00019 0.00004 2.09555 R17 2.70697 0.00012 0.00020 0.00016 0.00037 2.70733 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R20 3.17465 -0.00009 -0.00068 -0.00038 -0.00106 3.17360 A1 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A6 2.09402 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09939 -0.00014 -0.00174 -0.00058 -0.00231 2.09707 A9 2.10092 0.00009 0.00189 0.00056 0.00246 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00101 -0.00008 0.00096 2.08065 A12 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00021 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A19 1.91866 -0.00002 -0.00074 -0.00021 -0.00095 1.91771 A20 1.97782 -0.00001 0.00271 0.00049 0.00321 1.98102 A21 1.96417 -0.00003 -0.00161 -0.00035 -0.00194 1.96223 A22 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A23 1.82659 0.00005 0.00100 0.00037 0.00137 1.82796 A24 1.87468 -0.00005 -0.00154 -0.00059 -0.00212 1.87256 A25 1.97732 0.00002 -0.00003 0.00025 0.00020 1.97752 A26 1.90251 -0.00011 -0.00123 -0.00014 -0.00134 1.90117 A27 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A28 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A29 1.90205 -0.00001 0.00014 0.00006 0.00019 1.90225 A30 1.91490 0.00006 0.00112 -0.00053 0.00058 1.91548 A31 1.80213 0.00001 0.00046 -0.00056 -0.00011 1.80202 A32 1.77547 -0.00004 0.00039 0.00012 0.00053 1.77600 A33 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A34 2.08549 0.00005 -0.00115 -0.00023 -0.00135 2.08414 D1 -0.00569 0.00003 0.00007 0.00110 0.00118 -0.00452 D2 -3.13716 -0.00002 -0.00137 0.00096 -0.00041 -3.13756 D3 3.13386 0.00005 0.00019 0.00158 0.00177 3.13563 D4 0.00240 -0.00001 -0.00125 0.00144 0.00018 0.00258 D5 -0.01344 0.00002 0.00021 0.00093 0.00115 -0.01229 D6 3.13418 0.00002 -0.00137 0.00231 0.00093 3.13511 D7 3.13019 0.00001 0.00010 0.00046 0.00056 3.13075 D8 -0.00538 0.00001 -0.00149 0.00183 0.00034 -0.00504 D9 0.02218 -0.00006 -0.00020 -0.00270 -0.00291 0.01927 D10 -3.08619 -0.00011 -0.00271 -0.00152 -0.00422 -3.09041 D11 -3.12957 -0.00001 0.00124 -0.00256 -0.00132 -3.13089 D12 0.04524 -0.00005 -0.00126 -0.00137 -0.00263 0.04261 D13 -0.01974 0.00005 0.00005 0.00229 0.00235 -0.01739 D14 3.08189 0.00004 -0.00051 0.00309 0.00257 3.08446 D15 3.08860 0.00008 0.00247 0.00108 0.00357 3.09217 D16 -0.09295 0.00008 0.00190 0.00188 0.00379 -0.08916 D17 1.70993 -0.00002 -0.01017 -0.00453 -0.01469 1.69524 D18 -2.44995 0.00003 -0.00877 -0.00396 -0.01272 -2.46267 D19 -0.31855 -0.00006 -0.00996 -0.00464 -0.01460 -0.33315 D20 -1.39809 -0.00007 -0.01264 -0.00332 -0.01596 -1.41405 D21 0.72522 -0.00001 -0.01125 -0.00275 -0.01399 0.71122 D22 2.85661 -0.00010 -0.01244 -0.00343 -0.01587 2.84074 D23 0.00083 0.00001 0.00023 -0.00029 -0.00005 0.00078 D24 3.14115 -0.00003 0.00081 -0.00203 -0.00122 3.13993 D25 -3.10015 0.00001 0.00077 -0.00109 -0.00032 -3.10047 D26 0.04017 -0.00003 0.00135 -0.00284 -0.00149 0.03868 D27 -2.82457 0.00000 0.00329 -0.00157 0.00172 -2.82285 D28 -0.83860 -0.00002 0.00222 -0.00081 0.00141 -0.83718 D29 1.29040 -0.00002 0.00294 -0.00170 0.00124 1.29164 D30 0.27676 0.00000 0.00274 -0.00077 0.00197 0.27873 D31 2.26273 -0.00003 0.00167 -0.00001 0.00166 2.26439 D32 -1.89146 -0.00002 0.00238 -0.00090 0.00149 -1.88997 D33 0.01584 -0.00004 -0.00036 -0.00134 -0.00170 0.01413 D34 -3.13178 -0.00004 0.00122 -0.00271 -0.00149 -3.13327 D35 -3.12448 0.00000 -0.00094 0.00041 -0.00054 -3.12502 D36 0.01109 0.00000 0.00065 -0.00096 -0.00032 0.01077 D37 -2.41528 -0.00006 0.01435 0.00257 0.01691 -2.39837 D38 -0.43442 0.00002 0.01570 0.00249 0.01819 -0.41623 D39 -0.27853 -0.00006 0.01525 0.00285 0.01810 -0.26043 D40 1.70233 0.00003 0.01660 0.00277 0.01938 1.72171 D41 1.68739 0.00001 0.01568 0.00312 0.01880 1.70619 D42 -2.61494 0.00010 0.01703 0.00305 0.02008 -2.59486 D43 1.09719 0.00002 0.00597 0.00099 0.00698 1.10417 D44 -3.08337 0.00001 0.00524 0.00152 0.00677 -3.07661 D45 -1.06177 0.00004 0.00575 0.00165 0.00741 -1.05437 D46 -0.45130 -0.00003 -0.01398 -0.00169 -0.01567 -0.46697 D47 1.44709 0.00000 -0.01296 -0.00224 -0.01520 1.43189 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039670 0.001800 NO RMS Displacement 0.007681 0.001200 NO Predicted change in Energy=-3.995549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001484 -1.052960 -0.142976 2 6 0 1.709955 -1.555014 0.024321 3 6 0 0.627899 -0.678892 0.214649 4 6 0 0.857235 0.711039 0.211324 5 6 0 2.156003 1.206919 0.040583 6 6 0 3.227686 0.327883 -0.127785 7 1 0 -0.945456 -1.231665 1.549604 8 1 0 3.835864 -1.738726 -0.284436 9 1 0 1.543583 -2.630555 0.014936 10 6 0 -0.733143 -1.217226 0.456953 11 6 0 -0.310588 1.647140 0.340702 12 1 0 2.331636 2.282155 0.036671 13 1 0 4.236682 0.716552 -0.252433 14 1 0 -0.082429 2.681267 0.011736 15 16 0 -2.061814 -0.261053 -0.385955 16 8 0 -3.110511 -0.173355 0.633215 17 8 0 -1.335217 1.241218 -0.574654 18 1 0 -0.833137 -2.271006 0.137070 19 1 0 -0.718723 1.678092 1.369291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.429347 1.405226 0.000000 4 C 2.799111 2.428394 1.408728 0.000000 5 C 2.419831 2.797766 2.433451 1.400660 0.000000 6 C 1.399331 2.423209 2.808869 2.425044 1.396264 7 H 4.298266 3.079326 2.136143 2.968970 4.224084 8 H 1.089255 2.156054 3.415168 3.888362 3.406522 9 H 2.153884 1.088373 2.165029 3.417000 3.886119 10 C 3.786071 2.503996 1.483560 2.511541 3.794338 11 C 4.300501 3.799537 2.511389 1.502276 2.523478 12 H 3.406459 3.887223 3.420847 2.161658 1.089493 13 H 2.160757 3.408952 3.897274 3.411124 2.157670 14 H 4.845503 4.599877 3.440408 2.191939 2.680506 15 S 5.130608 4.008604 2.787449 3.134095 4.486297 16 O 6.223556 5.051398 3.795586 4.086949 5.476545 17 O 4.925096 4.177410 2.857209 2.388659 3.545181 18 H 4.033160 2.644367 2.162284 3.428624 4.586963 19 H 4.856494 4.261501 2.949909 2.181679 3.201800 6 7 8 9 10 6 C 0.000000 7 H 4.760350 0.000000 8 H 2.159930 5.146050 0.000000 9 H 3.407188 3.241513 2.477809 0.000000 10 C 4.291555 1.113181 4.658051 2.715945 0.000000 11 C 3.805168 3.186223 5.389616 4.673622 2.897698 12 H 2.156184 5.037383 4.305032 4.975562 4.670671 13 H 1.088427 5.822151 2.487985 4.304346 5.379766 14 H 4.063832 4.291956 5.914142 5.555121 3.977422 15 S 5.328443 2.436131 6.080825 4.332913 1.841230 16 O 6.403366 2.578226 7.179456 5.299121 2.602424 17 O 4.674821 3.283220 5.975313 4.860630 2.733249 18 H 4.828525 1.757299 4.718110 2.406863 1.105793 19 H 4.431528 2.924142 5.929058 5.051410 3.035693 11 12 13 14 15 11 C 0.000000 12 H 2.734415 0.000000 13 H 4.679260 2.482719 0.000000 14 H 1.108916 2.446961 4.752326 0.000000 15 S 2.689985 5.094008 6.375311 3.568384 0.000000 16 O 3.352511 6.000196 7.453694 4.207658 1.464979 17 O 1.432659 3.860450 5.605814 1.996765 1.679395 18 H 3.958079 5.545912 5.897481 5.010417 2.413113 19 H 1.107035 3.383114 5.301942 1.803936 2.940249 16 17 18 19 16 O 0.000000 17 O 2.571310 0.000000 18 H 3.135719 3.618612 0.000000 19 H 3.112927 2.085628 4.138458 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 2.997755 -0.931243 -0.163194 2 6 0 1.724258 -1.489679 -0.043009 3 6 0 0.605165 -0.665161 0.163049 4 6 0 0.779426 0.731440 0.223489 5 6 0 2.060463 1.284142 0.099745 6 6 0 3.168910 0.455362 -0.084708 7 1 0 -0.969010 -1.335758 1.441870 8 1 0 3.861002 -1.577430 -0.317224 9 1 0 1.600708 -2.569434 -0.101504 10 6 0 -0.737704 -1.265757 0.355238 11 6 0 -0.426621 1.615159 0.369525 12 1 0 2.193517 2.364527 0.145127 13 1 0 4.163851 0.887822 -0.172708 14 1 0 -0.233585 2.670629 0.089499 15 16 0 -2.087653 -0.326073 -0.472264 16 8 0 -3.157260 -0.323289 0.528786 17 8 0 -1.417686 1.209956 -0.582374 18 1 0 -0.790182 -2.307759 -0.011173 19 1 0 -0.854198 1.585673 1.390229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257650 0.6885826 0.5673909 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 341.1081348499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 -0.000105 -0.000217 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789668897619E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.000059834 -0.000076585 -0.000011615 2 6 0.000098107 -0.000043729 -0.000001490 3 6 -0.000050110 0.000111321 0.000030297 4 6 -0.000021854 -0.000049000 -0.000025917 5 6 0.000094249 -0.000008613 -0.000045849 6 6 -0.000024313 0.000081026 0.000030110 7 1 0.000018961 -0.000011412 -0.000079080 8 1 0.000011121 0.000008214 0.000009709 9 1 -0.000005755 0.000003535 0.000034773 10 6 -0.000009176 -0.000023279 0.000117484 11 6 0.000045963 0.000066147 0.000046050 12 1 -0.000014239 0.000005683 0.000003982 13 1 0.000005945 -0.000009072 -0.000027748 14 1 -0.000016149 -0.000045894 0.000029668 15 16 0.000016315 0.000093422 -0.000023979 16 8 -0.000002186 -0.000014031 -0.000007101 17 8 -0.000072831 -0.000060813 -0.000030426 18 1 -0.000009702 -0.000017691 -0.000043833 19 1 -0.000004513 -0.000009228 -0.000005032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117484 RMS 0.000045408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081090 RMS 0.000022613 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= -5.46D-06 DEPred=-4.00D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 8.4853D-01 1.9319D-01 Trust test= 1.37D+00 RLast= 6.44D-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 --- 0.02515 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11493 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19196 0.21999 0.22215 0.22743 0.23125 Eigenvalues --- 0.23784 0.24541 0.31278 0.32626 0.32896 Eigenvalues --- 0.32980 0.33110 0.33570 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36620 0.38418 0.40339 Eigenvalues --- 0.41689 0.43962 0.45298 0.45833 0.46167 Eigenvalues --- 0.89670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.77889629D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52422 -0.66862 -0.03278 0.39597 -0.21880 Iteration 1 RMS(Cart)= 0.00227683 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80369 R8 2.64686 0.00006 0.00011 0.00013 0.00024 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.10361 -0.00008 -0.00008 -0.00027 -0.00034 2.10326 R14 3.47942 0.00003 -0.00010 0.00032 0.00023 3.47965 R15 2.08965 0.00003 0.00028 -0.00004 0.00023 2.08988 R16 2.09555 -0.00005 -0.00003 -0.00022 -0.00025 2.09530 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 2.76841 0.00000 0.00017 -0.00009 0.00008 2.76849 R20 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09707 -0.00003 -0.00044 -0.00002 -0.00048 2.09659 A9 2.10338 0.00003 0.00042 0.00007 0.00052 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00001 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A20 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A21 1.96223 0.00000 -0.00041 0.00001 -0.00042 1.96180 A22 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A23 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82833 A24 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.90117 0.00000 -0.00056 0.00024 -0.00030 1.90086 A27 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A28 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A29 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A30 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A31 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A32 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A33 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 -0.00452 0.00000 0.00038 -0.00007 0.00031 -0.00420 D2 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D3 3.13563 0.00000 0.00050 -0.00020 0.00031 3.13594 D4 0.00258 0.00000 0.00090 -0.00046 0.00044 0.00302 D5 -0.01229 0.00001 0.00091 0.00021 0.00112 -0.01117 D6 3.13511 0.00001 0.00112 0.00001 0.00113 3.13624 D7 3.13075 0.00001 0.00079 0.00034 0.00113 3.13188 D8 -0.00504 0.00001 0.00100 0.00014 0.00114 -0.00390 D9 0.01927 -0.00002 -0.00184 -0.00023 -0.00207 0.01721 D10 -3.09041 -0.00003 -0.00247 -0.00049 -0.00296 -3.09336 D11 -3.13089 -0.00002 -0.00223 0.00004 -0.00220 -3.13309 D12 0.04261 -0.00003 -0.00286 -0.00022 -0.00309 0.03953 D13 -0.01739 0.00002 0.00201 0.00039 0.00240 -0.01499 D14 3.08446 0.00003 0.00223 0.00073 0.00297 3.08742 D15 3.09217 0.00003 0.00263 0.00065 0.00328 3.09545 D16 -0.08916 0.00003 0.00285 0.00099 0.00384 -0.08533 D17 1.69524 -0.00001 -0.00232 -0.00068 -0.00301 1.69223 D18 -2.46267 -0.00001 -0.00153 -0.00078 -0.00230 -2.46496 D19 -0.33315 -0.00003 -0.00276 -0.00059 -0.00334 -0.33648 D20 -1.41405 -0.00002 -0.00295 -0.00094 -0.00390 -1.41795 D21 0.71122 -0.00001 -0.00216 -0.00104 -0.00318 0.70804 D22 2.84074 -0.00003 -0.00339 -0.00085 -0.00422 2.83652 D23 0.00078 -0.00001 -0.00074 -0.00025 -0.00099 -0.00021 D24 3.13993 -0.00001 -0.00083 0.00015 -0.00068 3.13925 D25 -3.10047 -0.00001 -0.00095 -0.00060 -0.00156 -3.10203 D26 0.03868 -0.00001 -0.00104 -0.00020 -0.00125 0.03744 D27 -2.82285 -0.00001 -0.00210 -0.00040 -0.00250 -2.82535 D28 -0.83718 -0.00002 -0.00188 -0.00051 -0.00240 -0.83958 D29 1.29164 -0.00002 -0.00242 -0.00026 -0.00268 1.28897 D30 0.27873 -0.00001 -0.00189 -0.00005 -0.00194 0.27679 D31 2.26439 -0.00001 -0.00166 -0.00016 -0.00183 2.26256 D32 -1.88997 -0.00001 -0.00221 0.00009 -0.00211 -1.89208 D33 0.01413 -0.00001 -0.00073 -0.00005 -0.00078 0.01335 D34 -3.13327 -0.00001 -0.00094 0.00015 -0.00079 -3.13405 D35 -3.12502 -0.00001 -0.00064 -0.00045 -0.00109 -3.12611 D36 0.01077 -0.00001 -0.00085 -0.00025 -0.00110 0.00967 D37 -2.39837 -0.00002 0.00007 0.00052 0.00058 -2.39779 D38 -0.41623 0.00000 0.00075 0.00038 0.00112 -0.41511 D39 -0.26043 -0.00001 0.00062 0.00058 0.00121 -0.25922 D40 1.72171 0.00000 0.00130 0.00044 0.00175 1.72346 D41 1.70619 0.00000 0.00110 0.00037 0.00146 1.70765 D42 -2.59486 0.00001 0.00178 0.00023 0.00200 -2.59285 D43 1.10417 0.00000 0.00046 -0.00021 0.00027 1.10444 D44 -3.07661 0.00000 0.00071 -0.00022 0.00049 -3.07611 D45 -1.05437 0.00000 0.00096 -0.00039 0.00057 -1.05380 D46 -0.46697 0.00002 -0.00010 0.00023 0.00012 -0.46685 D47 1.43189 0.00001 0.00014 0.00020 0.00035 1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010453 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-5.274857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001598 -1.053071 -0.141696 2 6 0 1.710309 -1.554995 0.027043 3 6 0 0.627938 -0.678579 0.215427 4 6 0 0.857317 0.711232 0.211160 5 6 0 2.155992 1.207072 0.038546 6 6 0 3.227546 0.327963 -0.129558 7 1 0 -0.946508 -1.234766 1.547792 8 1 0 3.836169 -1.738864 -0.281911 9 1 0 1.544106 -2.630579 0.020467 10 6 0 -0.733413 -1.217373 0.455522 11 6 0 -0.310350 1.647350 0.342304 12 1 0 2.331380 2.282348 0.033300 13 1 0 4.236346 0.716465 -0.256401 14 1 0 -0.082391 2.681912 0.015014 15 16 0 -2.061741 -0.259667 -0.386458 16 8 0 -3.110812 -0.173500 0.632523 17 8 0 -1.335160 1.242596 -0.573545 18 1 0 -0.833047 -2.270296 0.132294 19 1 0 -0.718270 1.676564 1.370990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395646 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799145 2.428432 1.408619 0.000000 5 C 2.419873 2.797817 2.433498 1.400789 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396181 7 H 4.298247 3.077971 2.136216 2.971074 4.226808 8 H 1.089257 2.156047 3.415304 3.888399 3.406498 9 H 2.153860 1.088369 2.165105 3.416979 3.886167 10 C 3.786024 2.503870 1.483651 2.511902 3.794794 11 C 4.300643 3.799667 2.511260 1.502319 2.523679 12 H 3.406587 3.887283 3.420815 2.161689 1.089498 13 H 2.160790 3.408919 3.897355 3.411228 2.157676 14 H 4.846199 4.600576 3.440586 2.192054 2.680683 15 S 5.130966 4.009642 2.787853 3.133799 4.485669 16 O 6.223715 5.051569 3.795698 4.087340 5.477044 17 O 4.925856 4.178769 2.857821 2.388528 3.544582 18 H 4.032519 2.644124 2.162164 3.428274 4.586418 19 H 4.855568 4.259949 2.948609 2.181638 3.202688 6 7 8 9 10 6 C 0.000000 7 H 4.762180 0.000000 8 H 2.159955 5.145477 0.000000 9 H 3.407264 3.237928 2.477931 0.000000 10 C 4.291804 1.112999 4.657987 2.715422 0.000000 11 C 3.805279 3.188180 5.389778 4.673678 2.898006 12 H 2.156214 5.040667 4.305101 4.975622 4.671111 13 H 1.088439 5.824465 2.487856 4.304359 5.380062 14 H 4.064193 4.293771 5.914942 5.555905 3.977725 15 S 5.328027 2.436367 6.081472 4.334622 1.841354 16 O 6.403673 2.578413 7.179631 5.299067 2.602504 17 O 4.674609 3.284576 5.976354 4.862562 2.733592 18 H 4.827829 1.757507 4.717581 2.406900 1.105916 19 H 4.431685 2.925609 5.927912 5.049132 3.035322 11 12 13 14 15 11 C 0.000000 12 H 2.734491 0.000000 13 H 4.679470 2.482904 0.000000 14 H 1.108784 2.446687 4.752698 0.000000 15 S 2.689830 5.092893 6.374610 3.568178 0.000000 16 O 3.352956 6.000643 7.454057 4.207854 1.465024 17 O 1.432775 3.859128 5.605272 1.996864 1.679201 18 H 3.957938 5.545265 5.896657 5.010150 2.412762 19 H 1.106998 3.384783 5.302680 1.803812 2.939818 16 17 18 19 16 O 0.000000 17 O 2.571549 0.000000 18 H 3.136080 3.618112 0.000000 19 H 3.113250 2.085689 4.138266 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 2.998023 -0.931132 -0.162456 2 6 0 1.724844 -1.489791 -0.041028 3 6 0 0.605308 -0.665212 0.163503 4 6 0 0.779370 0.731317 0.223617 5 6 0 2.060239 1.284359 0.098203 6 6 0 3.168709 0.455783 -0.086400 7 1 0 -0.969603 -1.340021 1.439320 8 1 0 3.861557 -1.577158 -0.315558 9 1 0 1.601620 -2.569702 -0.097195 10 6 0 -0.737690 -1.266527 0.353235 11 6 0 -0.426717 1.614686 0.371859 12 1 0 2.192866 2.364838 0.142730 13 1 0 4.163414 0.888396 -0.176444 14 1 0 -0.234142 2.670671 0.093988 15 16 0 -2.087581 -0.325228 -0.472800 16 8 0 -3.157464 -0.324631 0.528024 17 8 0 -1.417957 1.210900 -0.580635 18 1 0 -0.789593 -2.307358 -0.016938 19 1 0 -0.853973 1.582929 1.392589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254793 0.6885694 0.5673294 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 341.1009054583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 0.000004 -0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677493382E-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 -0.000038844 -0.000025983 0.000002190 2 6 0.000039611 0.000011915 -0.000005021 3 6 -0.000026829 0.000017427 -0.000009914 4 6 -0.000014810 -0.000015757 0.000006236 5 6 0.000030723 -0.000024589 0.000001596 6 6 -0.000024999 0.000039880 0.000013649 7 1 -0.000008202 -0.000004384 -0.000027556 8 1 0.000006314 0.000005070 0.000005444 9 1 -0.000007452 0.000003588 0.000002773 10 6 0.000044076 -0.000005904 0.000040665 11 6 0.000041819 -0.000009830 -0.000034566 12 1 -0.000009810 -0.000000326 -0.000005223 13 1 -0.000000224 -0.000006914 -0.000008756 14 1 -0.000001611 -0.000006146 0.000008379 15 16 -0.000032125 0.000024108 0.000010997 16 8 0.000043163 0.000000196 -0.000031942 17 8 -0.000031336 -0.000007842 0.000019441 18 1 -0.000002126 0.000011182 0.000002459 19 1 -0.000007338 -0.000005691 0.000009149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044076 RMS 0.000020476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053114 RMS 0.000010746 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= -8.60D-07 DEPred=-5.27D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01975 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15937 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32519 0.32693 Eigenvalues --- 0.32967 0.33074 0.33634 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36630 0.38090 0.40368 Eigenvalues --- 0.41698 0.43767 0.45225 0.45795 0.46236 Eigenvalues --- 0.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.17732599D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23200 -0.25862 -0.03979 0.08526 -0.01885 Iteration 1 RMS(Cart)= 0.00051675 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66190 -0.00003 0.00000 -0.00009 -0.00010 2.66181 R7 2.80369 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R16 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R20 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.96180 0.00000 0.00003 -0.00004 0.00000 1.96180 A22 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A24 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A28 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A31 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 D1 -0.00420 0.00000 0.00010 -0.00019 -0.00009 -0.00430 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00012 -0.00023 -0.00010 3.13583 D4 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00010 0.00028 -0.01089 D6 3.13624 0.00001 0.00030 0.00009 0.00038 3.13662 D7 3.13188 0.00000 0.00016 0.00014 0.00029 3.13217 D8 -0.00390 0.00001 0.00028 0.00012 0.00039 -0.00351 D9 0.01721 0.00000 -0.00039 0.00012 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D11 -3.13309 0.00000 -0.00034 -0.00002 -0.00035 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00004 -0.00037 0.03915 D13 -0.01499 0.00000 0.00040 0.00004 0.00043 -0.01456 D14 3.08742 0.00000 0.00054 0.00004 0.00058 3.08801 D15 3.09545 0.00000 0.00039 0.00006 0.00045 3.09590 D16 -0.08533 0.00000 0.00053 0.00007 0.00060 -0.08472 D17 1.69223 0.00000 0.00012 -0.00011 0.00001 1.69225 D18 -2.46496 0.00000 0.00014 -0.00006 0.00008 -2.46489 D19 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33659 D20 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D21 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D22 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10203 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D28 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D29 1.28897 -0.00001 -0.00059 -0.00009 -0.00068 1.28828 D30 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D31 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D32 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00007 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00007 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00019 0.00004 -0.00015 0.00951 D37 -2.39779 0.00000 -0.00075 0.00005 -0.00071 -2.39850 D38 -0.41511 0.00000 -0.00078 0.00001 -0.00077 -0.41588 D39 -0.25922 0.00001 -0.00071 0.00021 -0.00050 -0.25972 D40 1.72346 0.00000 -0.00074 0.00017 -0.00057 1.72289 D41 1.70765 0.00000 -0.00072 0.00015 -0.00057 1.70708 D42 -2.59285 0.00000 -0.00075 0.00011 -0.00064 -2.59350 D43 1.10444 -0.00001 -0.00035 -0.00013 -0.00048 1.10396 D44 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D45 -1.05380 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D46 -0.46685 0.00002 0.00092 0.00010 0.00101 -0.46584 D47 1.43224 0.00000 0.00087 0.00006 0.00092 1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.800874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001588 -1.053094 -0.141531 2 6 0 1.710366 -1.554990 0.027405 3 6 0 0.627975 -0.678534 0.215541 4 6 0 0.857370 0.711222 0.211137 5 6 0 2.155985 1.207065 0.038120 6 6 0 3.227487 0.327974 -0.129957 7 1 0 -0.946863 -1.234581 1.547615 8 1 0 3.836237 -1.738853 -0.281462 9 1 0 1.544128 -2.630566 0.021276 10 6 0 -0.733386 -1.217234 0.455487 11 6 0 -0.310222 1.647289 0.342775 12 1 0 2.331243 2.282357 0.032497 13 1 0 4.236246 0.716406 -0.257322 14 1 0 -0.082309 2.682017 0.016069 15 16 0 -2.061461 -0.259494 -0.386996 16 8 0 -3.111059 -0.173967 0.631436 17 8 0 -1.335232 1.243023 -0.573079 18 1 0 -0.833035 -2.270141 0.132267 19 1 0 -0.718050 1.675915 1.371535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405398 0.000000 4 C 2.799082 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400785 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.298420 3.078079 2.136288 2.971125 4.227042 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886138 10 C 3.785948 2.503849 1.483603 2.511803 3.794719 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897317 3.411200 2.157665 14 H 4.846268 4.600657 3.440580 2.192049 2.680658 15 S 5.130742 4.009578 2.787779 3.133628 4.485351 16 O 6.223728 5.051556 3.795778 4.087620 5.477320 17 O 4.926093 4.179130 2.858056 2.388579 3.544496 18 H 4.032430 2.644112 2.162105 3.428151 4.586291 19 H 4.855158 4.259418 2.948141 2.181537 3.202795 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478016 0.000000 10 C 4.291728 1.112932 4.657965 2.715349 0.000000 11 C 3.805188 3.187809 5.389690 4.673544 2.897803 12 H 2.156215 5.040875 4.305080 4.975589 4.670975 13 H 1.088437 5.824841 2.487748 4.304339 5.379991 14 H 4.064185 4.293347 5.915033 5.555975 3.977580 15 S 5.327679 2.436359 6.081322 4.334621 1.841419 16 O 6.403814 2.578377 7.179636 5.298862 2.602439 17 O 4.674621 3.284311 5.976681 4.862989 2.733684 18 H 4.827712 1.757428 4.717577 2.406892 1.105900 19 H 4.431556 2.924782 5.927442 5.048408 3.034747 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.108757 2.446473 4.752714 0.000000 15 S 2.689836 5.092428 6.374191 3.568191 0.000000 16 O 3.353354 6.000909 7.454230 4.208164 1.464983 17 O 1.432781 3.858753 5.605211 1.996901 1.679164 18 H 3.957765 5.545074 5.896512 5.010086 2.412752 19 H 1.107019 3.385112 5.302724 1.803800 2.939896 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 3.135684 3.618293 0.000000 19 H 3.113889 2.085625 4.137676 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040694 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 -0.969878 -1.339908 1.439326 8 1 0 3.861565 -1.577177 -0.315302 9 1 0 1.601598 -2.569752 -0.096421 10 6 0 -0.737669 -1.266434 0.353371 11 6 0 -0.426613 1.614562 0.372510 12 1 0 2.192703 2.364849 0.141916 13 1 0 4.163278 0.888362 -0.177550 14 1 0 -0.234128 2.670691 0.095231 15 16 0 -2.087369 -0.325064 -0.473042 16 8 0 -3.157666 -0.325125 0.527278 17 8 0 -1.418142 1.211265 -0.579900 18 1 0 -0.789611 -2.307245 -0.016804 19 1 0 -0.853675 1.582202 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885915 0.5673343 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 341.1030029081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.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=1902639. 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) = -0.789677987948E-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 -0.000007396 -0.000020663 -0.000001935 2 6 0.000023127 -0.000008449 0.000000186 3 6 -0.000016630 0.000002906 0.000000433 4 6 -0.000018394 -0.000005415 0.000004685 5 6 0.000023578 0.000006280 -0.000000434 6 6 0.000003607 0.000021109 0.000001083 7 1 -0.000005375 -0.000000010 -0.000000530 8 1 0.000003467 0.000000948 0.000001833 9 1 -0.000003164 -0.000001978 -0.000003304 10 6 0.000012699 -0.000008808 0.000002812 11 6 0.000005849 0.000000866 -0.000014808 12 1 -0.000001764 0.000003206 -0.000001996 13 1 0.000002127 -0.000002457 -0.000000671 14 1 -0.000002094 0.000001280 0.000000010 15 16 -0.000015629 0.000008216 0.000009610 16 8 0.000011466 0.000000071 -0.000012449 17 8 -0.000007967 0.000002899 0.000004755 18 1 -0.000002792 -0.000001413 0.000002063 19 1 -0.000004715 0.000001412 0.000008658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023578 RMS 0.000008712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025041 RMS 0.000005018 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= -4.95D-08 DEPred=-3.80D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.11D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01959 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06424 0.06521 0.06805 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15439 0.16000 0.16002 0.16009 Eigenvalues --- 0.18808 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24544 0.31494 0.31843 0.32696 Eigenvalues --- 0.32953 0.33247 0.34017 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36296 0.37993 0.40567 Eigenvalues --- 0.41684 0.43135 0.44991 0.45804 0.50503 Eigenvalues --- 0.88070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.33406771D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02179 0.02038 -0.06576 0.03060 -0.00701 Iteration 1 RMS(Cart)= 0.00007562 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 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R16 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R20 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A22 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A23 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A29 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A30 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D5 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00008 0.00000 0.00008 -0.08464 D17 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D18 -2.46489 0.00000 0.00010 -0.00014 -0.00003 -2.46492 D19 -0.33659 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D20 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D21 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D22 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83638 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -2.82607 0.00000 -0.00012 0.00006 -0.00006 -2.82613 D28 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D30 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D31 2.26218 0.00000 -0.00008 0.00010 0.00001 2.26219 D32 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00005 0.00001 0.00953 D37 -2.39850 0.00000 -0.00023 0.00013 -0.00011 -2.39860 D38 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41599 D39 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25981 D40 1.72289 0.00000 -0.00023 0.00014 -0.00009 1.72279 D41 1.70708 0.00000 -0.00023 0.00009 -0.00014 1.70693 D42 -2.59350 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D43 1.10396 0.00000 -0.00010 -0.00006 -0.00017 1.10379 D44 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D45 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D46 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D47 1.43317 0.00000 0.00025 -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 0.000303 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.385629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,17) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5737 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(17,11,19) 109.7409 -DE/DX = 0.0 ! ! A31 A(10,15,16) 103.24 -DE/DX = 0.0 ! ! A32 A(10,15,17) 101.781 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,17,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2434 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.834 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9587 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2427 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0264 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7558 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9218 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -48.1348 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.8132 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8263 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 129.6134 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4386 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1159 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5452 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -137.4237 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -23.8284 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -14.8811 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 98.7141 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) 97.8084 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) -148.5964 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 63.2521 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) -176.2658 -DE/DX = 0.0 ! ! D45 D(19,11,17,15) -60.3974 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -26.6904 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) 82.1144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001588 -1.053094 -0.141531 2 6 0 1.710366 -1.554990 0.027405 3 6 0 0.627975 -0.678534 0.215541 4 6 0 0.857370 0.711222 0.211137 5 6 0 2.155985 1.207065 0.038120 6 6 0 3.227487 0.327974 -0.129957 7 1 0 -0.946863 -1.234581 1.547615 8 1 0 3.836237 -1.738853 -0.281462 9 1 0 1.544128 -2.630566 0.021276 10 6 0 -0.733386 -1.217234 0.455487 11 6 0 -0.310222 1.647289 0.342775 12 1 0 2.331243 2.282357 0.032497 13 1 0 4.236246 0.716406 -0.257322 14 1 0 -0.082309 2.682017 0.016069 15 16 0 -2.061461 -0.259494 -0.386996 16 8 0 -3.111059 -0.173967 0.631436 17 8 0 -1.335232 1.243023 -0.573079 18 1 0 -0.833035 -2.270141 0.132267 19 1 0 -0.718050 1.675915 1.371535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405398 0.000000 4 C 2.799082 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400785 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.298420 3.078079 2.136288 2.971125 4.227042 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886138 10 C 3.785948 2.503849 1.483603 2.511803 3.794719 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897317 3.411200 2.157665 14 H 4.846268 4.600657 3.440580 2.192049 2.680658 15 S 5.130742 4.009578 2.787779 3.133628 4.485351 16 O 6.223728 5.051556 3.795778 4.087620 5.477320 17 O 4.926093 4.179130 2.858056 2.388579 3.544496 18 H 4.032430 2.644112 2.162105 3.428151 4.586291 19 H 4.855158 4.259418 2.948141 2.181537 3.202795 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478016 0.000000 10 C 4.291728 1.112932 4.657965 2.715349 0.000000 11 C 3.805188 3.187809 5.389690 4.673544 2.897803 12 H 2.156215 5.040875 4.305080 4.975589 4.670975 13 H 1.088437 5.824841 2.487748 4.304339 5.379991 14 H 4.064185 4.293347 5.915033 5.555975 3.977580 15 S 5.327679 2.436359 6.081322 4.334621 1.841419 16 O 6.403814 2.578377 7.179636 5.298862 2.602439 17 O 4.674621 3.284311 5.976681 4.862989 2.733684 18 H 4.827712 1.757428 4.717577 2.406892 1.105900 19 H 4.431556 2.924782 5.927442 5.048408 3.034747 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.108757 2.446473 4.752714 0.000000 15 S 2.689836 5.092428 6.374191 3.568191 0.000000 16 O 3.353354 6.000909 7.454230 4.208164 1.464983 17 O 1.432781 3.858753 5.605211 1.996901 1.679164 18 H 3.957765 5.545074 5.896512 5.010086 2.412752 19 H 1.107019 3.385112 5.302724 1.803800 2.939896 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 3.135684 3.618293 0.000000 19 H 3.113889 2.085625 4.137676 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040694 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 -0.969878 -1.339908 1.439326 8 1 0 3.861565 -1.577177 -0.315302 9 1 0 1.601598 -2.569752 -0.096421 10 6 0 -0.737669 -1.266434 0.353371 11 6 0 -0.426613 1.614562 0.372510 12 1 0 2.192703 2.364849 0.141916 13 1 0 4.163278 0.888362 -0.177550 14 1 0 -0.234128 2.670691 0.095231 15 16 0 -2.087369 -0.325064 -0.473042 16 8 0 -3.157666 -0.325125 0.527278 17 8 0 -1.418142 1.211265 -0.579900 18 1 0 -0.789611 -2.307245 -0.016804 19 1 0 -0.853675 1.582202 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885915 0.5673343 ********************************************************************** 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 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703597 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 S 1.220340 16 O -0.703597 17 O -0.558790 18 H 0.188640 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220340 16 O -0.703597 17 O -0.558790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030029081D+02 E-N=-6.104234193543D+02 KE=-3.436857004711D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |exercise3_product_exo_pm6||0,1|C,3.0015875029,-1.0530944465,-0.141530 872|C,1.7103664051,-1.5549902761,0.0274049709|C,0.627974838,-0.6785337 07,0.2155408539|C,0.857369792,0.7112223284,0.2111370775|C,2.1559852854 ,1.2070651671,0.0381197585|C,3.227487494,0.3279735588,-0.1299571143|H, -0.9468631345,-1.2345812028,1.5476152644|H,3.8362371634,-1.7388532678, -0.2814617304|H,1.5441283884,-2.630565922,0.0212757252|C,-0.7333864371 ,-1.2172337836,0.4554872761|C,-0.3102222121,1.647288612,0.3427745473|H ,2.3312429753,2.2823572722,0.0324970487|H,4.2362460417,0.7164059993,-0 .2573217234|H,-0.0823089652,2.6820167914,0.0160692805|S,-2.0614607456, -0.2594936402,-0.3869959905|O,-3.1110590649,-0.1739671814,0.6314360232 |O,-1.335231845,1.2430231598,-0.5730787053|H,-0.8330345458,-2.27014144 88,0.1322674443|H,-0.7180499359,1.6759149872,1.3715348653||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.655e-009|RMSF=8.712e-006| Dipole=1.5401693,-0.4384792,-0.3392538|PG=C01 [X(C8H8O2S1)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:16:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.chk" ------------------------- exercise3_product_exo_pm6 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0015875029,-1.0530944465,-0.141530872 C,0,1.7103664051,-1.5549902761,0.0274049709 C,0,0.627974838,-0.678533707,0.2155408539 C,0,0.857369792,0.7112223284,0.2111370775 C,0,2.1559852854,1.2070651671,0.0381197585 C,0,3.227487494,0.3279735588,-0.1299571143 H,0,-0.9468631345,-1.2345812028,1.5476152644 H,0,3.8362371634,-1.7388532678,-0.2814617304 H,0,1.5441283884,-2.630565922,0.0212757252 C,0,-0.7333864371,-1.2172337836,0.4554872761 C,0,-0.3102222121,1.647288612,0.3427745473 H,0,2.3312429753,2.2823572722,0.0324970487 H,0,4.2362460417,0.7164059993,-0.2573217234 H,0,-0.0823089652,2.6820167914,0.0160692805 S,0,-2.0614607456,-0.2594936402,-0.3869959905 O,0,-3.1110590649,-0.1739671814,0.6314360232 O,0,-1.335231845,1.2430231598,-0.5730787053 H,0,-0.8330345458,-2.2701414488,0.1322674443 H,0,-0.7180499359,1.6759149872,1.3715348653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7383 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0538 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.4028 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5863 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 107.2465 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 108.917 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.5737 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 102.8278 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 109.7409 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 103.24 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 101.781 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 119.409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7437 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4602 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2531 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.533 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2434 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.834 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9298 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3821 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9587 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2276 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2427 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0264 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.848 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7558 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1186 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9218 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -48.1348 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 73.8132 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8263 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 129.6134 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -108.4386 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1159 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5452 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -137.4237 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -23.8284 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -14.8811 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 98.7141 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) 97.8084 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) -148.5964 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) 63.2521 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) -176.2658 calculate D2E/DX2 analytically ! ! D45 D(19,11,17,15) -60.3974 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) -26.6904 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) 82.1144 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 3.001588 -1.053094 -0.141531 2 6 0 1.710366 -1.554990 0.027405 3 6 0 0.627975 -0.678534 0.215541 4 6 0 0.857370 0.711222 0.211137 5 6 0 2.155985 1.207065 0.038120 6 6 0 3.227487 0.327974 -0.129957 7 1 0 -0.946863 -1.234581 1.547615 8 1 0 3.836237 -1.738853 -0.281462 9 1 0 1.544128 -2.630566 0.021276 10 6 0 -0.733386 -1.217234 0.455487 11 6 0 -0.310222 1.647289 0.342775 12 1 0 2.331243 2.282357 0.032497 13 1 0 4.236246 0.716406 -0.257322 14 1 0 -0.082309 2.682017 0.016069 15 16 0 -2.061461 -0.259494 -0.386996 16 8 0 -3.111059 -0.173967 0.631436 17 8 0 -1.335232 1.243023 -0.573079 18 1 0 -0.833035 -2.270141 0.132267 19 1 0 -0.718050 1.675915 1.371535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405398 0.000000 4 C 2.799082 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400785 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396126 7 H 4.298420 3.078079 2.136288 2.971125 4.227042 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886138 10 C 3.785948 2.503849 1.483603 2.511803 3.794719 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897317 3.411200 2.157665 14 H 4.846268 4.600657 3.440580 2.192049 2.680658 15 S 5.130742 4.009578 2.787779 3.133628 4.485351 16 O 6.223728 5.051556 3.795778 4.087620 5.477320 17 O 4.926093 4.179130 2.858056 2.388579 3.544496 18 H 4.032430 2.644112 2.162105 3.428151 4.586291 19 H 4.855158 4.259418 2.948141 2.181537 3.202795 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478016 0.000000 10 C 4.291728 1.112932 4.657965 2.715349 0.000000 11 C 3.805188 3.187809 5.389690 4.673544 2.897803 12 H 2.156215 5.040875 4.305080 4.975589 4.670975 13 H 1.088437 5.824841 2.487748 4.304339 5.379991 14 H 4.064185 4.293347 5.915033 5.555975 3.977580 15 S 5.327679 2.436359 6.081322 4.334621 1.841419 16 O 6.403814 2.578377 7.179636 5.298862 2.602439 17 O 4.674621 3.284311 5.976681 4.862989 2.733684 18 H 4.827712 1.757428 4.717577 2.406892 1.105900 19 H 4.431556 2.924782 5.927442 5.048408 3.034747 11 12 13 14 15 11 C 0.000000 12 H 2.734396 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.108757 2.446473 4.752714 0.000000 15 S 2.689836 5.092428 6.374191 3.568191 0.000000 16 O 3.353354 6.000909 7.454230 4.208164 1.464983 17 O 1.432781 3.858753 5.605211 1.996901 1.679164 18 H 3.957765 5.545074 5.896512 5.010086 2.412752 19 H 1.107019 3.385112 5.302724 1.803800 2.939896 16 17 18 19 16 O 0.000000 17 O 2.571435 0.000000 18 H 3.135684 3.618293 0.000000 19 H 3.113889 2.085625 4.137676 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040694 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 1 0 -0.969878 -1.339908 1.439326 8 1 0 3.861565 -1.577177 -0.315302 9 1 0 1.601598 -2.569752 -0.096421 10 6 0 -0.737669 -1.266434 0.353371 11 6 0 -0.426613 1.614562 0.372510 12 1 0 2.192703 2.364849 0.141916 13 1 0 4.163278 0.888362 -0.177550 14 1 0 -0.234128 2.670691 0.095231 15 16 0 -2.087369 -0.325064 -0.473042 16 8 0 -3.157666 -0.325125 0.527278 17 8 0 -1.418142 1.211265 -0.579900 18 1 0 -0.789611 -2.307245 -0.016804 19 1 0 -0.853675 1.582202 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885915 0.5673343 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 341.1030029081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_product_exo_pm6.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=1902639. 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) = -0.789677987964E-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 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703597 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 S 1.220340 16 O -0.703597 17 O -0.558790 18 H 0.188640 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220340 16 O -0.703597 17 O -0.558790 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.207808 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.129596 15 S 1.587655 16 O -0.817162 17 O -0.760381 18 H 0.214073 19 H 0.108385 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210340 4 C -0.146029 5 C 0.067779 6 C -0.069595 10 C -0.399112 11 C 0.339582 15 S 1.587655 16 O -0.817162 17 O -0.760381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030029081D+02 E-N=-6.104234193736D+02 KE=-3.436857004667D+01 Exact polarizability: 142.008 3.483 102.852 -8.206 -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 --- -2.2905 -1.2549 -0.9173 0.0714 0.3046 0.7679 Low frequencies --- 46.1229 115.6796 147.1055 Diagonal vibrational polarizability: 36.8176145 35.3995349 54.1963851 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 -- 46.1228 115.6796 147.1055 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4667 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 16 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 17 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 18 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 19 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5536 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 17 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 18 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 19 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1178 351.3913 431.1367 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5946 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 17 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 18 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 19 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 10 11 12 A A A Frequencies -- 445.6495 468.6269 558.3032 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2458 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 17 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4809 643.4439 692.2063 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6322 72.2075 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 17 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 18 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 19 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8811 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7451 50.0078 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 17 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 18 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 20 21 A A A Frequencies -- 862.7707 881.2998 902.3465 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 18 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 17 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 18 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 19 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 25 26 27 A A A Frequencies -- 1048.1964 1067.9889 1084.6596 Red. masses -- 1.8463 6.4591 2.4135 Frc consts -- 1.1952 4.3407 1.6729 IR Inten -- 79.4019 150.8193 78.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 17 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 18 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 19 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 28 29 30 A A A Frequencies -- 1104.0493 1131.3830 1150.4650 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 18 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 19 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7805 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8604 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 19 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9273 1265.1451 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8428 18.3197 26.1509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 0.40 0.03 0.47 -0.44 0.17 0.48 15 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 19 1 0.27 -0.11 0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 37 38 39 A A A Frequencies -- 1272.8688 1294.1250 1354.1259 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7648 1.5493 4.4762 IR Inten -- 24.4454 39.6195 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 18 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 19 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.2005 1532.3523 1638.8131 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7093 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 19 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 43 44 45 A A A Frequencies -- 1649.9503 2652.9849 2655.3723 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7467 87.7272 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 19 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2720.0085 2734.2795 2747.4324 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5088 89.7787 13.9362 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 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 19 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.1063 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7526 213.3213 135.8301 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 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 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066562620.916913181.08946 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) 85.09782 (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 0.643985D-46 -46.191124 -106.358994 Total V=0 0.153439D+17 16.185937 37.269497 Vib (Bot) 0.843714D-60 -60.073805 -138.325048 Vib (Bot) 1 0.448363D+01 0.651630 1.500433 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321745 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645158 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906886 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278843D+00 -0.554640 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303443 Vib (V=0) 1 0.501142D+01 0.699961 1.611720 Vib (V=0) 2 0.233765D+01 0.368779 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676686 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 0.273191 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 0.133377 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 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007397 -0.000020662 -0.000001934 2 6 0.000023127 -0.000008449 0.000000187 3 6 -0.000016629 0.000002906 0.000000433 4 6 -0.000018394 -0.000005413 0.000004687 5 6 0.000023577 0.000006279 -0.000000435 6 6 0.000003607 0.000021109 0.000001082 7 1 -0.000005375 -0.000000010 -0.000000531 8 1 0.000003467 0.000000948 0.000001833 9 1 -0.000003164 -0.000001978 -0.000003304 10 6 0.000012701 -0.000008807 0.000002810 11 6 0.000005849 0.000000866 -0.000014808 12 1 -0.000001764 0.000003206 -0.000001997 13 1 0.000002127 -0.000002457 -0.000000671 14 1 -0.000002094 0.000001280 0.000000010 15 16 -0.000015632 0.000008215 0.000009613 16 8 0.000011468 0.000000073 -0.000012451 17 8 -0.000007968 0.000002898 0.000004754 18 1 -0.000002792 -0.000001413 0.000002064 19 1 -0.000004716 0.000001412 0.000008657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023577 RMS 0.000008712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025041 RMS 0.000005018 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= 69.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010409 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 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R20 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00005 0.00005 2.09523 A19 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A20 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A21 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A22 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A23 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A31 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A32 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00005 0.00005 2.08414 D1 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D18 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D19 -0.33659 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D20 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D21 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D22 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D28 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D32 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 -2.39850 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D38 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D39 -0.25972 0.00000 0.00000 0.00000 0.00000 -0.25973 D40 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D41 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D42 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D43 1.10396 0.00000 0.00000 -0.00026 -0.00026 1.10369 D44 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D45 -1.05413 0.00000 0.00000 -0.00027 -0.00027 -1.05441 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43317 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 0.000333 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-7.529970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7383 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,17) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5737 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(17,11,19) 109.7409 -DE/DX = 0.0 ! ! A31 A(10,15,16) 103.24 -DE/DX = 0.0 ! ! A32 A(10,15,17) 101.781 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,17,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2434 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.834 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9298 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9587 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2427 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0264 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7558 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9218 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -48.1348 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.8132 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8263 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 129.6134 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4386 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1159 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5452 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -137.4237 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -23.8284 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -14.8811 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 98.7141 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) 97.8084 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) -148.5964 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 63.2521 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) -176.2658 -DE/DX = 0.0 ! ! D45 D(19,11,17,15) -60.3974 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -26.6904 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) 82.1144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise3_product_exo_pm6||0,1|C,3.0015875029,-1.0530944465,-0.141530872 |C,1.7103664051,-1.5549902761,0.0274049709|C,0.627974838,-0.678533707, 0.2155408539|C,0.857369792,0.7112223284,0.2111370775|C,2.1559852854,1. 2070651671,0.0381197585|C,3.227487494,0.3279735588,-0.1299571143|H,-0. 9468631345,-1.2345812028,1.5476152644|H,3.8362371634,-1.7388532678,-0. 2814617304|H,1.5441283884,-2.630565922,0.0212757252|C,-0.7333864371,-1 .2172337836,0.4554872761|C,-0.3102222121,1.647288612,0.3427745473|H,2. 3312429753,2.2823572722,0.0324970487|H,4.2362460417,0.7164059993,-0.25 73217234|H,-0.0823089652,2.6820167914,0.0160692805|S,-2.0614607456,-0. 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,-0.00000361,-0.00002111,-0.00000108,0.00000538,0.00000001,0.00000053, -0.00000347,-0.00000095,-0.00000183,0.00000316,0.00000198,0.00000330,- 0.00001270,0.00000881,-0.00000281,-0.00000585,-0.00000087,0.00001481,0 .00000176,-0.00000321,0.00000200,-0.00000213,0.00000246,0.00000067,0.0 0000209,-0.00000128,-0.00000001,0.00001563,-0.00000821,-0.00000961,-0. 00001147,-0.00000007,0.00001245,0.00000797,-0.00000290,-0.00000475,0.0 0000279,0.00000141,-0.00000206,0.00000472,-0.00000141,-0.00000866|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:17:31 2017.