Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6984. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise3\endoCHprod\A1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.80317 -0.47283 0.17196 C -6.43037 -0.47283 0.17196 C -5.70843 0.75229 0.17196 C -6.4263 1.97616 0.17233 C -7.84771 1.94678 0.17249 C -8.51922 0.74881 0.1722 H -3.90984 0.49278 1.0343 H -8.3639 -1.41918 0.17188 H -5.86558 -1.41715 0.17174 C -4.23546 1.03578 0.17174 C -5.45999 3.12344 0.17239 H -8.39495 2.90124 0.17257 H -9.61886 0.72244 0.1723 H -5.61619 3.72136 -0.70111 H -3.91016 0.49298 -0.69107 H -5.61586 3.72099 1.0462 S -3.96596 2.59422 0.17199 O -3.23364 3.02321 -0.94142 O -3.2332 3.02278 1.28528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.5 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.07 estimate D2E/DX2 ! ! R15 R(10,17) 1.5816 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.07 estimate D2E/DX2 ! ! R18 R(11,17) 1.585 estimate D2E/DX2 ! ! R19 R(17,18) 1.4 estimate D2E/DX2 ! ! R20 R(17,19) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 131.4041 estimate D2E/DX2 ! ! A9 A(4,3,10) 109.5 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 109.5 estimate D2E/DX2 ! ! A12 A(5,4,11) 131.2897 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 101.701 estimate D2E/DX2 ! ! A20 A(3,10,15) 101.6999 estimate D2E/DX2 ! ! A21 A(3,10,17) 110.7054 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.4624 estimate D2E/DX2 ! ! A23 A(7,10,17) 116.6202 estimate D2E/DX2 ! ! A24 A(15,10,17) 116.6278 estimate D2E/DX2 ! ! A25 A(4,11,14) 109.4712 estimate D2E/DX2 ! ! A26 A(4,11,16) 109.4712 estimate D2E/DX2 ! ! A27 A(4,11,17) 110.6007 estimate D2E/DX2 ! ! A28 A(14,11,16) 109.4712 estimate D2E/DX2 ! ! A29 A(14,11,17) 108.9035 estimate D2E/DX2 ! ! A30 A(16,11,17) 108.9036 estimate D2E/DX2 ! ! A31 A(10,17,11) 99.6938 estimate D2E/DX2 ! ! A32 A(10,17,18) 113.0136 estimate D2E/DX2 ! ! A33 A(10,17,19) 113.0136 estimate D2E/DX2 ! ! A34 A(11,17,18) 113.0136 estimate D2E/DX2 ! ! A35 A(11,17,19) 113.0136 estimate D2E/DX2 ! ! A36 A(18,17,19) 105.3578 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9886 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0021 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -55.4212 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 55.4237 estimate D2E/DX2 ! ! D19 D(2,3,10,17) -179.9946 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 124.5735 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -124.5816 estimate D2E/DX2 ! ! D22 D(4,3,10,17) 0.0001 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9906 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0068 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 120.0011 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -119.9989 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 0.0012 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -59.9939 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 60.0061 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -179.9939 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,17,11) 0.0005 estimate D2E/DX2 ! ! D38 D(3,10,17,18) -120.229 estimate D2E/DX2 ! ! D39 D(3,10,17,19) 120.2301 estimate D2E/DX2 ! ! D40 D(7,10,17,11) -115.5914 estimate D2E/DX2 ! ! D41 D(7,10,17,18) 124.179 estimate D2E/DX2 ! ! D42 D(7,10,17,19) 4.6381 estimate D2E/DX2 ! ! D43 D(15,10,17,11) 115.596 estimate D2E/DX2 ! ! D44 D(15,10,17,18) -4.6336 estimate D2E/DX2 ! ! D45 D(15,10,17,19) -124.1745 estimate D2E/DX2 ! ! D46 D(4,11,17,10) -0.001 estimate D2E/DX2 ! ! D47 D(4,11,17,18) 120.2286 estimate D2E/DX2 ! ! D48 D(4,11,17,19) -120.2305 estimate D2E/DX2 ! ! D49 D(14,11,17,10) -120.3408 estimate D2E/DX2 ! ! D50 D(14,11,17,18) -0.1112 estimate D2E/DX2 ! ! D51 D(14,11,17,19) 119.4297 estimate D2E/DX2 ! ! D52 D(16,11,17,10) 120.3389 estimate D2E/DX2 ! ! D53 D(16,11,17,18) -119.4316 estimate D2E/DX2 ! ! D54 D(16,11,17,19) 0.1093 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.803166 -0.472831 0.171963 2 6 0 -6.430365 -0.472831 0.171963 3 6 0 -5.708427 0.752290 0.171963 4 6 0 -6.426297 1.976156 0.172333 5 6 0 -7.847713 1.946783 0.172487 6 6 0 -8.519218 0.748808 0.172197 7 1 0 -3.909837 0.492778 1.034302 8 1 0 -8.363897 -1.419177 0.171883 9 1 0 -5.865576 -1.417153 0.171735 10 6 0 -4.235460 1.035783 0.171739 11 6 0 -5.459995 3.123440 0.172390 12 1 0 -8.394954 2.901239 0.172569 13 1 0 -9.618855 0.722441 0.172299 14 1 0 -5.616193 3.721360 -0.701105 15 1 0 -3.910160 0.492982 -0.691074 16 1 0 -5.615857 3.720991 1.046197 17 16 0 -3.965955 2.594222 0.171990 18 8 0 -3.233643 3.023215 -0.941421 19 8 0 -3.233202 3.022779 1.285279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.102931 2.833565 2.011443 3.045649 4.285292 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.873557 2.663367 1.500000 2.384129 3.725358 11 C 4.292274 3.724887 2.384129 1.500000 2.661902 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.810025 4.360775 3.096148 2.113031 2.981941 15 H 4.102819 2.833560 2.011427 3.045689 4.285277 16 H 4.810067 4.360717 3.096133 2.113031 2.982007 17 S 4.912332 3.934480 2.535532 2.536787 3.935381 18 O 5.860247 4.866312 3.538542 3.539748 4.867149 19 O 5.860319 4.866273 3.538550 3.539763 4.867215 6 7 8 9 10 6 C 0.000000 7 H 4.696294 0.000000 8 H 2.173542 4.923209 0.000000 9 H 3.425376 2.866491 2.498322 0.000000 10 C 4.293360 1.070000 4.803209 2.945195 0.000000 11 C 3.872689 3.172738 5.391476 4.558671 2.420288 12 H 2.156015 5.163289 4.320528 5.004624 4.558653 13 H 1.099953 5.778294 2.482226 4.320297 5.392506 14 H 4.245736 4.043146 5.893819 5.218080 3.143343 15 H 4.696180 1.725376 4.923091 2.866480 1.070000 16 H 4.245851 3.651302 5.893851 5.218004 3.143328 17 S 4.913019 2.272180 5.953929 4.438433 1.581571 18 O 5.860919 3.280828 6.877048 5.280440 2.488503 19 O 5.861046 2.630919 6.877111 5.280376 2.488503 11 12 13 14 15 11 C 0.000000 12 H 2.943359 0.000000 13 H 4.802178 2.499019 0.000000 14 H 1.070000 3.026123 5.077170 0.000000 15 H 3.172832 5.163232 5.778172 3.651448 0.000000 16 H 1.070000 3.026318 5.077302 1.747303 4.043211 17 S 1.585000 4.439627 5.954733 2.180830 2.272268 18 O 2.491437 5.281570 6.877853 2.494333 2.631050 19 O 2.491437 5.281721 6.877997 3.179997 3.280872 16 17 18 19 16 H 0.000000 17 S 2.180830 0.000000 18 O 3.180009 1.400000 0.000000 19 O 2.494334 1.400000 2.226700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122878 0.702255 0.000065 2 6 0 -1.939355 1.397853 -0.000110 3 6 0 -0.696187 0.707455 -0.000015 4 6 0 -0.694946 -0.711412 -0.000105 5 6 0 -1.935264 -1.406320 -0.000082 6 6 0 -3.121198 -0.713771 0.000110 7 1 0 0.722895 1.842362 -0.862623 8 1 0 -4.085810 1.233999 0.000072 9 1 0 -1.930925 2.498153 -0.000099 10 6 0 0.717337 1.209402 0.000064 11 6 0 0.719453 -1.210886 -0.000110 12 1 0 -1.923431 -2.506465 0.000052 13 1 0 -4.082580 -1.248225 0.000144 14 1 0 0.887786 -1.805340 0.873497 15 1 0 0.722776 1.842362 0.862753 16 1 0 0.887832 -1.805196 -0.873805 17 16 0 1.739344 0.002394 0.000018 18 8 0 2.588093 0.003832 1.113402 19 8 0 2.588180 0.003992 -1.113299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8349581 0.6783528 0.6031547 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 345.5511772923 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) = -0.215826999714E-01 A.U. after 20 cycles NFock= 19 Conv=0.36D-08 -V/T= 0.9994 ********************************************************************** 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 -- -1.24701 -1.13305 -1.06713 -1.02436 -1.01475 Alpha occ. eigenvalues -- -0.95040 -0.91322 -0.79990 -0.77719 -0.72644 Alpha occ. eigenvalues -- -0.65475 -0.62847 -0.61611 -0.59597 -0.57693 Alpha occ. eigenvalues -- -0.56312 -0.54231 -0.53337 -0.52626 -0.50679 Alpha occ. eigenvalues -- -0.48928 -0.48227 -0.46043 -0.43205 -0.41792 Alpha occ. eigenvalues -- -0.41074 -0.39230 -0.38579 -0.36979 Alpha virt. eigenvalues -- -0.02005 -0.01694 0.06601 0.07627 0.08486 Alpha virt. eigenvalues -- 0.09035 0.13542 0.13896 0.14238 0.14610 Alpha virt. eigenvalues -- 0.15016 0.16034 0.16351 0.16513 0.17847 Alpha virt. eigenvalues -- 0.18487 0.18853 0.19495 0.19692 0.19852 Alpha virt. eigenvalues -- 0.20043 0.20830 0.21232 0.40762 0.41202 Alpha virt. eigenvalues -- 0.41266 0.43251 0.44917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130867 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172107 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.958706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.933033 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.168911 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132036 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.746524 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842966 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838957 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.909737 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.910023 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837225 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.842877 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.748967 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.746519 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.748967 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.334326 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.998625 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.998627 Mulliken charges: 1 1 C -0.130867 2 C -0.172107 3 C 0.041294 4 C 0.066967 5 C -0.168911 6 C -0.132036 7 H 0.253476 8 H 0.157034 9 H 0.161043 10 C -0.909737 11 C -0.910023 12 H 0.162775 13 H 0.157123 14 H 0.251033 15 H 0.253481 16 H 0.251033 17 S 2.665674 18 O -0.998625 19 O -0.998627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026167 2 C -0.011064 3 C 0.041294 4 C 0.066967 5 C -0.006136 6 C 0.025086 10 C -0.402779 11 C -0.407957 17 S 2.665674 18 O -0.998625 19 O -0.998627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1962 Y= 0.0301 Z= -0.0002 Tot= 8.1963 N-N= 3.455511772923D+02 E-N=-6.178884015452D+02 KE=-3.478088604335D+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 -0.018508612 0.002510039 0.000013348 2 6 0.035693810 0.005875852 -0.000028522 3 6 -0.041462538 0.005701422 0.000024137 4 6 -0.014846497 -0.023003596 -0.000006970 5 6 0.022698509 0.027729310 -0.000020933 6 6 -0.006640064 -0.016945535 0.000013548 7 1 0.023856741 -0.016063910 0.022461407 8 1 0.002665795 0.003898117 -0.000002360 9 1 -0.002544957 0.004076776 0.000005657 10 6 -0.045929380 -0.128411158 -0.000010173 11 6 -0.117210398 0.025126093 0.000028345 12 1 0.002504750 -0.004005187 0.000008874 13 1 0.004713319 0.000391115 -0.000005155 14 1 -0.014990660 0.024919587 -0.021070614 15 1 0.023849699 -0.016049127 -0.022474176 16 1 -0.014982976 0.024910622 0.021086993 17 16 0.115028634 0.050143164 -0.000021268 18 8 0.023035516 0.014615427 -0.085642417 19 8 0.023069307 0.014580989 0.085640278 ------------------------------------------------------------------- Cartesian Forces: Max 0.128411158 RMS 0.036509808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141386268 RMS 0.024528075 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01230 0.01396 0.01532 0.02000 0.02006 Eigenvalues --- 0.02130 0.02159 0.02193 0.02288 0.02761 Eigenvalues --- 0.04428 0.05543 0.06614 0.07111 0.07288 Eigenvalues --- 0.09316 0.09501 0.10050 0.10137 0.11402 Eigenvalues --- 0.11627 0.15149 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22549 0.23491 0.24062 Eigenvalues --- 0.24653 0.30830 0.32152 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37880 0.39893 0.41823 0.42652 Eigenvalues --- 0.48481 0.49795 0.51953 0.52727 1.22235 Eigenvalues --- 1.22235 RFO step: Lambda=-1.06667069D-01 EMin= 1.22969714D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.04180813 RMS(Int)= 0.00060303 Iteration 2 RMS(Cart)= 0.00071447 RMS(Int)= 0.00020933 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00020933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01249 0.00000 0.01546 0.01547 2.60969 R2 2.67590 -0.00665 0.00000 -0.00677 -0.00678 2.66912 R3 2.07869 -0.00471 0.00000 -0.00756 -0.00756 2.07113 R4 2.68721 -0.01963 0.00000 -0.02740 -0.02739 2.65982 R5 2.07933 -0.00481 0.00000 -0.00771 -0.00771 2.07162 R6 2.68127 0.01828 0.00000 0.00952 0.00941 2.69068 R7 2.83459 0.02380 0.00000 0.03409 0.03415 2.86874 R8 2.68666 -0.02019 0.00000 -0.02819 -0.02819 2.65847 R9 2.83459 0.01020 0.00000 0.01147 0.01133 2.84592 R10 2.59524 0.01201 0.00000 0.01487 0.01487 2.61010 R11 2.07909 -0.00472 0.00000 -0.00757 -0.00757 2.07152 R12 2.07861 -0.00472 0.00000 -0.00757 -0.00757 2.07104 R13 2.02201 0.03352 0.00000 0.04977 0.04977 2.07177 R14 2.02201 0.03351 0.00000 0.04976 0.04976 2.07177 R15 2.98874 0.13161 0.00000 0.15062 0.15078 3.13951 R16 2.02201 0.03331 0.00000 0.04946 0.04946 2.07147 R17 2.02201 0.03331 0.00000 0.04946 0.04946 2.07147 R18 2.99522 0.14139 0.00000 0.16294 0.16296 3.15818 R19 2.64562 0.08464 0.00000 0.04529 0.04529 2.69090 R20 2.64562 0.08464 0.00000 0.04529 0.04529 2.69090 A1 2.10096 -0.00015 0.00000 0.00059 0.00056 2.10152 A2 2.10570 -0.00024 0.00000 -0.00114 -0.00113 2.10457 A3 2.07652 0.00040 0.00000 0.00056 0.00057 2.07709 A4 2.10330 -0.00115 0.00000 -0.00651 -0.00653 2.09677 A5 2.10981 0.00048 0.00000 0.00300 0.00301 2.11282 A6 2.07008 0.00067 0.00000 0.00351 0.00352 2.07360 A7 2.07862 0.00102 0.00000 0.00548 0.00550 2.08412 A8 2.29343 -0.03049 0.00000 -0.04462 -0.04457 2.24886 A9 1.91114 0.02947 0.00000 0.03914 0.03907 1.95020 A10 2.08061 0.00156 0.00000 0.00658 0.00668 2.08730 A11 1.91114 0.02904 0.00000 0.03813 0.03787 1.94901 A12 2.29144 -0.03060 0.00000 -0.04471 -0.04455 2.24688 A13 2.10235 -0.00107 0.00000 -0.00652 -0.00656 2.09579 A14 2.07073 0.00035 0.00000 0.00276 0.00278 2.07351 A15 2.11010 0.00072 0.00000 0.00376 0.00378 2.11388 A16 2.10053 -0.00020 0.00000 0.00039 0.00034 2.10088 A17 2.07699 0.00039 0.00000 0.00058 0.00060 2.07759 A18 2.10566 -0.00019 0.00000 -0.00096 -0.00094 2.10472 A19 1.77502 0.01655 0.00000 0.03985 0.03953 1.81454 A20 1.77500 0.01655 0.00000 0.03986 0.03954 1.81453 A21 1.93217 -0.02496 0.00000 -0.03970 -0.03931 1.89287 A22 1.87557 -0.00560 0.00000 -0.01485 -0.01576 1.85981 A23 2.03541 0.00070 0.00000 -0.00650 -0.00625 2.02915 A24 2.03554 0.00069 0.00000 -0.00654 -0.00629 2.02925 A25 1.91063 0.00271 0.00000 -0.00326 -0.00287 1.90776 A26 1.91063 0.00271 0.00000 -0.00326 -0.00287 1.90776 A27 1.93035 -0.02180 0.00000 -0.03317 -0.03301 1.89734 A28 1.91063 -0.01006 0.00000 -0.02962 -0.03033 1.88030 A29 1.90073 0.01325 0.00000 0.03470 0.03448 1.93521 A30 1.90073 0.01325 0.00000 0.03470 0.03448 1.93521 A31 1.73999 -0.01176 0.00000 -0.00440 -0.00463 1.73536 A32 1.97246 -0.00177 0.00000 -0.01663 -0.01693 1.95553 A33 1.97246 -0.00177 0.00000 -0.01664 -0.01693 1.95553 A34 1.97246 -0.00294 0.00000 -0.02031 -0.02056 1.95190 A35 1.97246 -0.00294 0.00000 -0.02031 -0.02056 1.95190 A36 1.83884 0.01908 0.00000 0.07029 0.07058 1.90942 D1 -0.00019 0.00001 0.00000 0.00003 0.00003 -0.00016 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D3 3.14151 0.00000 0.00000 0.00001 0.00002 3.14152 D4 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00013 D5 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D6 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D7 3.14144 0.00000 0.00000 0.00002 0.00002 3.14146 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00030 -0.00001 0.00000 -0.00004 -0.00004 0.00026 D10 -3.14139 0.00000 0.00000 -0.00002 -0.00003 -3.14142 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D13 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015 D14 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D15 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 -0.96728 -0.00199 0.00000 -0.00407 -0.00463 -0.97191 D18 0.96733 0.00199 0.00000 0.00407 0.00463 0.97196 D19 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D20 2.17422 -0.00199 0.00000 -0.00406 -0.00462 2.16960 D21 -2.17436 0.00199 0.00000 0.00408 0.00464 -2.16971 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D24 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D25 3.14143 0.00001 0.00000 0.00003 0.00003 3.14146 D26 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D27 2.09441 0.00450 0.00000 0.02014 0.02016 2.11457 D28 -2.09438 -0.00450 0.00000 -0.02013 -0.02015 -2.11453 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 -1.04709 0.00450 0.00000 0.02013 0.02015 -1.02694 D31 1.04730 -0.00450 0.00000 -0.02014 -0.02016 1.02714 D32 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D33 0.00018 -0.00001 0.00000 -0.00003 -0.00003 0.00015 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D35 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D36 -0.00027 0.00001 0.00000 0.00004 0.00004 -0.00024 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -2.09839 0.01119 0.00000 0.03386 0.03376 -2.06463 D39 2.09841 -0.01119 0.00000 -0.03385 -0.03375 2.06466 D40 -2.01745 -0.00356 0.00000 -0.01820 -0.01825 -2.03570 D41 2.16733 0.00763 0.00000 0.01565 0.01550 2.18283 D42 0.08095 -0.01475 0.00000 -0.05206 -0.05201 0.02894 D43 2.01753 0.00356 0.00000 0.01820 0.01825 2.03578 D44 -0.08087 0.01475 0.00000 0.05205 0.05200 -0.02887 D45 -2.16725 -0.00764 0.00000 -0.01566 -0.01551 -2.18276 D46 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D47 2.09838 -0.01034 0.00000 -0.03117 -0.03105 2.06734 D48 -2.09842 0.01034 0.00000 0.03118 0.03105 -2.06737 D49 -2.10034 0.00168 0.00000 0.00240 0.00270 -2.09764 D50 -0.00194 -0.00866 0.00000 -0.02877 -0.02834 -0.03028 D51 2.08444 0.01202 0.00000 0.03358 0.03376 2.11820 D52 2.10031 -0.00168 0.00000 -0.00241 -0.00271 2.09760 D53 -2.08447 -0.01202 0.00000 -0.03358 -0.03376 -2.11823 D54 0.00191 0.00866 0.00000 0.02877 0.02834 0.03025 Item Value Threshold Converged? Maximum Force 0.141386 0.000450 NO RMS Force 0.024528 0.000300 NO Maximum Displacement 0.162339 0.001800 NO RMS Displacement 0.041805 0.001200 NO Predicted change in Energy=-5.453351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.805403 -0.466053 0.171971 2 6 0 -6.424422 -0.470212 0.171945 3 6 0 -5.714111 0.744925 0.171960 4 6 0 -6.432057 1.974517 0.172324 5 6 0 -7.838755 1.957650 0.172475 6 6 0 -8.516648 0.754241 0.172211 7 1 0 -3.861992 0.416508 1.050378 8 1 0 -8.365871 -1.407904 0.171894 9 1 0 -5.861729 -1.411033 0.171721 10 6 0 -4.212879 0.970409 0.171731 11 6 0 -5.503841 3.160448 0.172398 12 1 0 -8.378390 2.911826 0.172575 13 1 0 -9.612356 0.731315 0.172317 14 1 0 -5.702095 3.775910 -0.712756 15 1 0 -3.862306 0.416740 -0.707184 16 1 0 -5.701763 3.775539 1.057886 17 16 0 -3.926915 2.606972 0.171987 18 8 0 -3.218843 3.025963 -0.990234 19 8 0 -3.218395 3.025513 1.334097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380987 0.000000 3 C 2.416603 1.407516 0.000000 4 C 2.800439 2.444741 1.423848 0.000000 5 C 2.423932 2.809778 2.446388 1.406799 0.000000 6 C 1.412440 2.424190 2.802553 2.415490 1.381207 7 H 4.135336 2.850257 2.076011 3.131071 4.354364 8 H 1.095997 2.156036 3.415626 3.896204 3.406583 9 H 2.161216 1.096252 2.161006 3.433253 3.905978 10 C 3.869063 2.639377 1.518071 2.435772 3.757875 11 C 4.295195 3.745553 2.424658 1.505994 2.626509 12 H 3.426132 3.905915 3.434217 2.160269 1.096201 13 H 2.167664 3.406844 3.898268 3.414652 2.156283 14 H 4.816731 4.397045 3.157489 2.135704 2.941942 15 H 4.135245 2.850262 2.076001 3.131106 4.354349 16 H 4.816767 4.396991 3.157474 2.135704 2.942008 17 S 4.948348 3.963156 2.580947 2.583744 3.965364 18 O 5.880598 4.883609 3.574940 3.575168 4.882292 19 O 5.880664 4.883575 3.574946 3.575183 4.882359 6 7 8 9 10 6 C 0.000000 7 H 4.748797 0.000000 8 H 2.167396 4.938132 0.000000 9 H 3.425932 2.847963 2.504144 0.000000 10 C 4.309194 1.096335 4.785782 2.896545 0.000000 11 C 3.855754 3.315980 5.390831 4.585469 2.542215 12 H 2.162010 5.234024 4.319748 5.002069 4.595713 13 H 1.095947 5.825528 2.475880 4.319358 5.404767 14 H 4.223193 4.216658 5.894933 5.264235 3.297108 15 H 4.748699 1.757562 4.938037 2.847969 1.096331 16 H 4.223297 3.829870 5.894959 5.264163 3.297090 17 S 4.949572 2.360915 5.985279 4.459582 1.661359 18 O 5.880369 3.374462 6.892142 5.293574 2.561947 19 O 5.880488 2.702151 6.892199 5.293513 2.561942 11 12 13 14 15 11 C 0.000000 12 H 2.885281 0.000000 13 H 4.772901 2.505454 0.000000 14 H 1.096174 2.948391 5.034188 0.000000 15 H 3.316057 5.233970 5.825423 3.829997 0.000000 16 H 1.096174 2.948578 5.034309 1.770642 4.216705 17 S 1.671236 4.461901 5.986846 2.302271 2.360981 18 O 2.567297 5.290187 6.891585 2.608823 2.702260 19 O 2.567297 5.290331 6.891720 3.304765 3.374484 16 17 18 19 16 H 0.000000 17 S 2.302270 0.000000 18 O 3.304776 1.423965 0.000000 19 O 2.608821 1.423965 2.324331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127114 0.702554 0.000056 2 6 0 -1.936481 1.402210 -0.000095 3 6 0 -0.710525 0.710738 -0.000014 4 6 0 -0.710846 -0.713110 -0.000095 5 6 0 -1.934289 -1.407568 -0.000068 6 6 0 -3.126334 -0.709885 0.000097 7 1 0 0.723556 1.927745 -0.878721 8 1 0 -4.085907 1.233520 0.000060 9 1 0 -1.924699 2.498398 -0.000090 10 6 0 0.699715 1.272665 0.000057 11 6 0 0.688590 -1.269526 -0.000105 12 1 0 -1.919424 -2.503668 0.000049 13 1 0 -4.084234 -1.242360 0.000128 14 1 0 0.827605 -1.900841 0.885170 15 1 0 0.723460 1.927735 0.878841 16 1 0 0.827646 -1.900705 -0.885472 17 16 0 1.771583 0.003328 0.000018 18 8 0 2.594357 -0.001423 1.162212 19 8 0 2.594440 -0.001270 -1.162118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7012142 0.6708980 0.5961802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7788797540 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000786 Ang= 0.09 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) = -0.764703078048E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015828429 0.004261391 0.000012320 2 6 0.025234172 0.002364703 -0.000023899 3 6 -0.013651006 0.014089536 0.000018482 4 6 0.003971824 -0.013613384 -0.000008144 5 6 0.013641080 0.019928212 -0.000017633 6 6 -0.004046384 -0.015686920 0.000011593 7 1 0.013797116 -0.004334281 0.007313286 8 1 0.002044024 0.002281498 -0.000002343 9 1 -0.002307940 0.001954706 0.000004322 10 6 -0.040315223 -0.071054006 0.000000118 11 6 -0.060211034 0.007054502 0.000013116 12 1 0.000648189 -0.002858460 0.000007710 13 1 0.002978703 0.000611071 -0.000004410 14 1 -0.006144598 0.011092283 -0.006373677 15 1 0.013795642 -0.004326809 -0.007320513 16 1 -0.006142582 0.011089498 0.006380754 17 16 0.059560148 0.028152913 -0.000011098 18 8 0.006479795 0.004505375 -0.043282150 19 8 0.006496502 0.004488172 0.043282165 ------------------------------------------------------------------- Cartesian Forces: Max 0.071054006 RMS 0.019586785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061721122 RMS 0.011439031 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.49D-02 DEPred=-5.45D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7784D-01 Trust test= 1.01D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01232 0.01412 0.01523 0.01999 0.02006 Eigenvalues --- 0.02130 0.02159 0.02194 0.02287 0.02749 Eigenvalues --- 0.04469 0.05670 0.06771 0.07153 0.07415 Eigenvalues --- 0.09098 0.09411 0.09645 0.10441 0.11341 Eigenvalues --- 0.11393 0.14930 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22527 0.22832 0.24082 Eigenvalues --- 0.24655 0.30972 0.31707 0.33642 0.33657 Eigenvalues --- 0.33677 0.33686 0.37230 0.37230 0.37230 Eigenvalues --- 0.37533 0.38450 0.39914 0.41853 0.42206 Eigenvalues --- 0.48481 0.48603 0.52446 0.53252 1.18193 Eigenvalues --- 1.22235 RFO step: Lambda=-1.42085744D-02 EMin= 1.23173560D-02 Quartic linear search produced a step of 1.18585. Iteration 1 RMS(Cart)= 0.05964481 RMS(Int)= 0.00303692 Iteration 2 RMS(Cart)= 0.00238991 RMS(Int)= 0.00165241 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00165240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60969 0.01021 0.01834 0.01913 0.03741 2.64710 R2 2.66912 -0.00711 -0.00804 -0.01767 -0.02581 2.64332 R3 2.07113 -0.00301 -0.00896 -0.00564 -0.01460 2.05653 R4 2.65982 -0.01049 -0.03248 -0.00878 -0.04122 2.61860 R5 2.07162 -0.00286 -0.00914 -0.00450 -0.01365 2.05797 R6 2.69068 0.00234 0.01116 -0.03946 -0.02824 2.66245 R7 2.86874 -0.00111 0.04050 -0.07966 -0.03937 2.82937 R8 2.65847 -0.00974 -0.03343 -0.00346 -0.03684 2.62163 R9 2.84592 -0.00311 0.01343 -0.05158 -0.03797 2.80795 R10 2.61010 0.01006 0.01763 0.01975 0.03734 2.64744 R11 2.07152 -0.00281 -0.00898 -0.00439 -0.01338 2.05814 R12 2.07104 -0.00299 -0.00898 -0.00552 -0.01450 2.05654 R13 2.07177 0.01247 0.05901 -0.01477 0.04424 2.11602 R14 2.07177 0.01247 0.05901 -0.01477 0.04424 2.11601 R15 3.13951 0.06049 0.17880 -0.00190 0.17680 3.31631 R16 2.07147 0.01249 0.05865 -0.01414 0.04451 2.11598 R17 2.07147 0.01249 0.05865 -0.01414 0.04451 2.11598 R18 3.15818 0.06172 0.19325 -0.01373 0.17970 3.33787 R19 2.69090 0.03987 0.05370 -0.00402 0.04968 2.74059 R20 2.69090 0.03987 0.05370 -0.00402 0.04968 2.74059 A1 2.10152 -0.00048 0.00066 0.00016 0.00063 2.10215 A2 2.10457 -0.00037 -0.00134 -0.00615 -0.00738 2.09719 A3 2.07709 0.00085 0.00068 0.00598 0.00676 2.08385 A4 2.09677 -0.00138 -0.00774 -0.01174 -0.01953 2.07724 A5 2.11282 -0.00032 0.00357 -0.00629 -0.00270 2.11012 A6 2.07360 0.00170 0.00417 0.01803 0.02222 2.09582 A7 2.08412 0.00210 0.00653 0.01421 0.02104 2.10516 A8 2.24886 -0.01769 -0.05285 -0.02507 -0.07780 2.17106 A9 1.95020 0.01559 0.04633 0.01086 0.05676 2.00696 A10 2.08730 0.00157 0.00793 0.00701 0.01507 2.10237 A11 1.94901 0.01537 0.04491 0.01315 0.05800 2.00701 A12 2.24688 -0.01694 -0.05284 -0.02017 -0.07308 2.17381 A13 2.09579 -0.00130 -0.00778 -0.01022 -0.01801 2.07778 A14 2.07351 0.00152 0.00330 0.01691 0.02021 2.09372 A15 2.11388 -0.00022 0.00448 -0.00669 -0.00220 2.11168 A16 2.10088 -0.00052 0.00041 0.00057 0.00080 2.10167 A17 2.07759 0.00083 0.00071 0.00539 0.00619 2.08378 A18 2.10472 -0.00031 -0.00112 -0.00596 -0.00699 2.09774 A19 1.81454 0.01047 0.04687 0.06982 0.11456 1.92910 A20 1.81453 0.01047 0.04688 0.06983 0.11457 1.92910 A21 1.89287 -0.01317 -0.04661 -0.00445 -0.04882 1.84405 A22 1.85981 -0.00285 -0.01869 -0.01724 -0.04850 1.81131 A23 2.02915 -0.00110 -0.00741 -0.04552 -0.05297 1.97618 A24 2.02925 -0.00111 -0.00745 -0.04559 -0.05307 1.97618 A25 1.90776 0.00315 -0.00340 0.01424 0.01188 1.91964 A26 1.90776 0.00315 -0.00340 0.01425 0.01188 1.91964 A27 1.89734 -0.01275 -0.03914 -0.01346 -0.05120 1.84614 A28 1.88030 -0.00597 -0.03597 -0.03812 -0.07561 1.80469 A29 1.93521 0.00630 0.04089 0.01177 0.05212 1.98732 A30 1.93521 0.00630 0.04089 0.01177 0.05212 1.98733 A31 1.73536 -0.00504 -0.00549 -0.00611 -0.01474 1.72062 A32 1.95553 -0.00210 -0.02007 -0.02625 -0.04833 1.90721 A33 1.95553 -0.00210 -0.02008 -0.02625 -0.04834 1.90719 A34 1.95190 -0.00271 -0.02438 -0.02975 -0.05581 1.89609 A35 1.95190 -0.00271 -0.02438 -0.02974 -0.05581 1.89609 A36 1.90942 0.01266 0.08370 0.10351 0.18932 2.09875 D1 -0.00016 0.00000 0.00004 0.00020 0.00024 0.00008 D2 -3.14155 0.00000 -0.00001 -0.00006 -0.00007 3.14156 D3 3.14152 0.00000 0.00002 0.00010 0.00012 -3.14154 D4 0.00013 0.00000 -0.00003 -0.00016 -0.00019 -0.00006 D5 -0.00005 0.00000 0.00001 0.00005 0.00006 0.00001 D6 -3.14150 0.00000 -0.00002 -0.00011 -0.00013 3.14156 D7 3.14146 0.00000 0.00002 0.00015 0.00018 -3.14155 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00026 -0.00001 -0.00005 -0.00029 -0.00034 -0.00008 D10 -3.14142 0.00000 -0.00003 -0.00020 -0.00023 3.14153 D11 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D12 -0.00002 0.00000 0.00002 0.00006 0.00007 0.00005 D13 -0.00015 0.00000 0.00002 0.00013 0.00015 -0.00001 D14 3.14151 0.00000 0.00001 0.00006 0.00008 3.14158 D15 3.14151 0.00000 0.00001 0.00005 0.00005 3.14156 D16 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 D17 -0.97191 -0.00226 -0.00549 -0.01607 -0.02574 -0.99765 D18 0.97196 0.00226 0.00549 0.01598 0.02565 0.99761 D19 -3.14152 0.00000 -0.00002 -0.00008 -0.00010 3.14157 D20 2.16960 -0.00226 -0.00548 -0.01598 -0.02564 2.14396 D21 -2.16971 0.00226 0.00551 0.01606 0.02575 -2.14396 D22 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D23 -0.00005 0.00000 0.00002 0.00012 0.00015 0.00010 D24 -3.14140 0.00000 -0.00003 -0.00017 -0.00020 3.14158 D25 3.14146 0.00001 0.00004 0.00020 0.00023 -3.14149 D26 0.00010 0.00000 -0.00002 -0.00009 -0.00012 -0.00001 D27 2.11457 0.00178 0.02390 0.01478 0.03878 2.15335 D28 -2.11453 -0.00178 -0.02390 -0.01475 -0.03875 -2.15328 D29 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D30 -1.02694 0.00178 0.02389 0.01471 0.03870 -0.98824 D31 1.02714 -0.00178 -0.02391 -0.01482 -0.03883 0.98832 D32 -3.14149 0.00000 -0.00001 -0.00006 -0.00006 -3.14155 D33 0.00015 0.00000 -0.00004 -0.00021 -0.00025 -0.00010 D34 -3.14158 0.00000 -0.00001 -0.00005 -0.00006 3.14154 D35 3.14150 0.00000 0.00002 0.00009 0.00010 -3.14158 D36 -0.00024 0.00001 0.00004 0.00026 0.00030 0.00006 D37 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D38 -2.06463 0.00675 0.04003 0.04833 0.08758 -1.97705 D39 2.06466 -0.00674 -0.04003 -0.04832 -0.08757 1.97709 D40 -2.03570 -0.00321 -0.02164 -0.05765 -0.07794 -2.11365 D41 2.18283 0.00354 0.01838 -0.00933 0.00963 2.19247 D42 0.02894 -0.00995 -0.06168 -0.10597 -0.16552 -0.13658 D43 2.03578 0.00321 0.02164 0.05762 0.07791 2.11369 D44 -0.02887 0.00995 0.06167 0.10594 0.16549 0.13662 D45 -2.18276 -0.00354 -0.01839 0.00930 -0.00967 -2.19243 D46 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D47 2.06734 -0.00627 -0.03682 -0.04564 -0.08153 1.98581 D48 -2.06737 0.00627 0.03682 0.04562 0.08152 -1.98585 D49 -2.09764 0.00039 0.00321 -0.01622 -0.01232 -2.10996 D50 -0.03028 -0.00588 -0.03361 -0.06184 -0.09383 -0.12412 D51 2.11820 0.00666 0.04003 0.02942 0.06921 2.18741 D52 2.09760 -0.00039 -0.00321 0.01620 0.01229 2.10989 D53 -2.11823 -0.00666 -0.04003 -0.02943 -0.06922 -2.18745 D54 0.03025 0.00588 0.03361 0.06183 0.09382 0.12407 Item Value Threshold Converged? Maximum Force 0.061721 0.000450 NO RMS Force 0.011439 0.000300 NO Maximum Displacement 0.214543 0.001800 NO RMS Displacement 0.059339 0.001200 NO Predicted change in Energy=-1.716060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.796252 -0.442952 0.172029 2 6 0 -6.395512 -0.454133 0.171777 3 6 0 -5.713696 0.752227 0.171923 4 6 0 -6.416203 1.973495 0.172222 5 6 0 -7.803446 1.986767 0.172365 6 6 0 -8.495363 0.768590 0.172329 7 1 0 -3.781874 0.347531 1.052664 8 1 0 -8.350510 -1.379504 0.171966 9 1 0 -5.843707 -1.393013 0.171574 10 6 0 -4.221973 0.880592 0.171758 11 6 0 -5.561843 3.189214 0.172361 12 1 0 -8.338320 2.935503 0.172608 13 1 0 -9.583579 0.757289 0.172487 14 1 0 -5.815529 3.835388 -0.706213 15 1 0 -3.782093 0.347839 -0.709435 16 1 0 -5.815294 3.835023 1.051272 17 16 0 -3.895005 2.604780 0.172015 18 8 0 -3.274465 2.974557 -1.085537 19 8 0 -3.274106 2.974084 1.429530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400785 0.000000 3 C 2.401145 1.385705 0.000000 4 C 2.782760 2.427717 1.408905 0.000000 5 C 2.429730 2.817849 2.427168 1.387306 0.000000 6 C 1.398782 2.429903 2.781716 2.403061 1.400965 7 H 4.185166 2.872234 2.161346 3.218482 4.431147 8 H 1.088270 2.162945 3.390733 3.870936 3.410434 9 H 2.171416 1.089029 2.149176 3.414840 3.906851 10 C 3.811462 2.550640 1.497236 2.451344 3.748409 11 C 4.264413 3.737511 2.441714 1.485902 2.543750 12 H 3.421665 3.906934 3.413993 2.149416 1.089123 13 H 2.152932 3.410472 3.869887 3.392850 2.163444 14 H 4.795703 4.416700 3.207394 2.144552 2.853263 15 H 4.185189 2.872221 2.161345 3.218480 4.431133 16 H 4.795658 4.416676 3.207368 2.144553 2.853292 17 S 4.950596 3.950884 2.596072 2.599031 3.957000 18 O 5.805807 4.803924 3.531261 3.529108 4.803094 19 O 5.805795 4.803935 3.531263 3.529132 4.803142 6 7 8 9 10 6 C 0.000000 7 H 4.813446 0.000000 8 H 2.152973 4.962934 0.000000 9 H 3.421083 2.838480 2.506840 0.000000 10 C 4.274858 1.119748 4.706682 2.792723 0.000000 11 C 3.803283 3.466755 5.352556 4.590889 2.669268 12 H 2.172595 5.313501 4.315024 4.995912 4.600758 13 H 1.088275 5.882380 2.467051 4.313982 5.363024 14 H 4.166365 4.403925 5.864506 5.301649 3.470025 15 H 4.813467 1.762098 4.962965 2.838485 1.119742 16 H 4.166332 4.037004 5.864452 5.301607 3.469997 17 S 4.953271 2.425596 5.977127 4.447448 1.754917 18 O 5.805712 3.425001 6.804807 5.220824 2.619780 19 O 5.805711 2.701599 6.804783 5.220808 2.619761 11 12 13 14 15 11 C 0.000000 12 H 2.788045 0.000000 13 H 4.699854 2.509041 0.000000 14 H 1.119727 2.818970 4.944190 0.000000 15 H 3.466770 5.313493 5.882405 4.037063 0.000000 16 H 1.119728 2.819015 4.944157 1.757485 4.403913 17 S 1.766327 4.455606 5.981062 2.444196 2.425590 18 O 2.619253 5.217958 6.804692 2.709599 2.701627 19 O 2.619254 5.218007 6.804689 3.429588 3.424965 16 17 18 19 16 H 0.000000 17 S 2.444197 0.000000 18 O 3.429602 1.450256 0.000000 19 O 2.709600 1.450257 2.515067 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.098869 0.701326 -0.000025 2 6 0 -1.890195 1.409356 0.000046 3 6 0 -0.697726 0.703527 0.000014 4 6 0 -0.697842 -0.705379 0.000009 5 6 0 -1.893773 -1.408491 0.000046 6 6 0 -3.100890 -0.697455 -0.000033 7 1 0 0.775112 2.017265 -0.881041 8 1 0 -4.046251 1.236863 -0.000047 9 1 0 -1.879934 2.498336 0.000022 10 6 0 0.659388 1.335947 0.000010 11 6 0 0.648866 -1.333300 -0.000036 12 1 0 -1.884444 -2.497574 0.000029 13 1 0 -4.049857 -1.230186 -0.000054 14 1 0 0.751127 -2.019735 0.878678 15 1 0 0.775124 2.017256 0.881058 16 1 0 0.751101 -2.019667 -0.878807 17 16 0 1.802415 0.004324 -0.000001 18 8 0 2.524724 -0.006590 1.257533 19 8 0 2.524730 -0.006526 -1.257534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291601 0.6810592 0.6056429 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 341.5771502785 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 -0.000002 0.001299 Ang= 0.15 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) = -0.100466474934 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 0.9971 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 -0.002684879 0.001267308 -0.000003066 2 6 -0.002372339 -0.006843500 0.000009004 3 6 0.011597854 -0.000903708 -0.000005388 4 6 0.001513297 0.003873171 -0.000001591 5 6 -0.006482020 0.000872734 0.000011951 6 6 0.000069003 -0.002577725 -0.000007374 7 1 -0.000705579 0.002605341 -0.003302535 8 1 0.000563262 -0.000943008 0.000000432 9 1 -0.001199376 -0.000649075 -0.000002825 10 6 -0.001288497 -0.015851589 -0.000001757 11 6 -0.010400757 0.010199746 0.000001902 12 1 -0.001238208 -0.000893557 -0.000002431 13 1 -0.000524318 0.001001109 0.000001257 14 1 0.003866701 -0.001329926 0.003027273 15 1 -0.000704014 0.002602385 0.003301643 16 1 0.003865792 -0.001329197 -0.003028957 17 16 0.002756497 0.008966751 0.000003112 18 8 0.001684156 -0.000034935 0.003431397 19 8 0.001683426 -0.000032325 -0.003432047 ------------------------------------------------------------------- Cartesian Forces: Max 0.015851589 RMS 0.004062018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010442204 RMS 0.002336326 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.40D-02 DEPred=-1.72D-02 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 8.4853D-01 1.7427D+00 Trust test= 1.40D+00 RLast= 5.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01237 0.01431 0.01518 0.01996 0.02004 Eigenvalues --- 0.02125 0.02156 0.02193 0.02285 0.02724 Eigenvalues --- 0.04464 0.05740 0.06754 0.07171 0.07777 Eigenvalues --- 0.08565 0.08771 0.09258 0.10662 0.10838 Eigenvalues --- 0.11503 0.14429 0.15934 0.16000 0.16000 Eigenvalues --- 0.16001 0.21736 0.22000 0.22563 0.24097 Eigenvalues --- 0.24662 0.30956 0.32208 0.33619 0.33653 Eigenvalues --- 0.33677 0.33686 0.37230 0.37230 0.37230 Eigenvalues --- 0.37864 0.38859 0.39946 0.40910 0.42726 Eigenvalues --- 0.44317 0.48471 0.50753 0.52845 1.19283 Eigenvalues --- 1.22235 RFO step: Lambda=-1.85724110D-03 EMin= 1.23724792D-02 Quartic linear search produced a step of -0.01726. Iteration 1 RMS(Cart)= 0.01372592 RMS(Int)= 0.00012472 Iteration 2 RMS(Cart)= 0.00009526 RMS(Int)= 0.00007693 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64710 0.00192 -0.00065 0.00501 0.00435 2.65145 R2 2.64332 -0.00016 0.00045 -0.00266 -0.00223 2.64109 R3 2.05653 0.00052 0.00025 0.00086 0.00111 2.05764 R4 2.61860 0.00900 0.00071 0.01960 0.02032 2.63892 R5 2.05797 -0.00005 0.00024 -0.00076 -0.00053 2.05744 R6 2.66245 0.00957 0.00049 0.02270 0.02319 2.68564 R7 2.82937 -0.00150 0.00068 -0.00583 -0.00514 2.82423 R8 2.62163 0.00837 0.00064 0.01820 0.01885 2.64047 R9 2.80795 0.00623 0.00066 0.01767 0.01832 2.82627 R10 2.64744 0.00164 -0.00064 0.00438 0.00373 2.65117 R11 2.05814 -0.00017 0.00023 -0.00110 -0.00087 2.05727 R12 2.05654 0.00051 0.00025 0.00083 0.00108 2.05762 R13 2.11602 -0.00412 -0.00076 -0.00870 -0.00947 2.10655 R14 2.11601 -0.00411 -0.00076 -0.00870 -0.00946 2.10655 R15 3.31631 0.01044 -0.00305 0.02672 0.02367 3.33998 R16 2.11598 -0.00402 -0.00077 -0.00844 -0.00921 2.10677 R17 2.11598 -0.00402 -0.00077 -0.00844 -0.00921 2.10677 R18 3.33787 0.00512 -0.00310 0.01760 0.01449 3.35237 R19 2.74059 -0.00226 -0.00086 0.00072 -0.00014 2.74045 R20 2.74059 -0.00226 -0.00086 0.00072 -0.00014 2.74045 A1 2.10215 0.00131 -0.00001 0.00256 0.00253 2.10467 A2 2.09719 -0.00165 0.00013 -0.00761 -0.00747 2.08972 A3 2.08385 0.00033 -0.00012 0.00505 0.00495 2.08880 A4 2.07724 0.00061 0.00034 0.00203 0.00237 2.07961 A5 2.11012 -0.00171 0.00005 -0.01007 -0.01003 2.10010 A6 2.09582 0.00110 -0.00038 0.00804 0.00766 2.10348 A7 2.10516 -0.00205 -0.00036 -0.00468 -0.00503 2.10013 A8 2.17106 0.00163 0.00134 0.00081 0.00215 2.17322 A9 2.00696 0.00041 -0.00098 0.00387 0.00288 2.00984 A10 2.10237 -0.00242 -0.00026 -0.00671 -0.00694 2.09543 A11 2.00701 0.00048 -0.00100 0.00447 0.00344 2.01045 A12 2.17381 0.00195 0.00126 0.00223 0.00350 2.17730 A13 2.07778 0.00095 0.00031 0.00318 0.00348 2.08127 A14 2.09372 0.00109 -0.00035 0.00839 0.00804 2.10176 A15 2.11168 -0.00204 0.00004 -0.01156 -0.01152 2.10016 A16 2.10167 0.00160 -0.00001 0.00363 0.00359 2.10526 A17 2.08378 0.00023 -0.00011 0.00476 0.00466 2.08844 A18 2.09774 -0.00184 0.00012 -0.00838 -0.00825 2.08948 A19 1.92910 0.00073 -0.00198 0.01228 0.01030 1.93940 A20 1.92910 0.00073 -0.00198 0.01227 0.01030 1.93941 A21 1.84405 -0.00019 0.00084 -0.00450 -0.00367 1.84037 A22 1.81131 0.00005 0.00084 -0.00108 -0.00018 1.81113 A23 1.97618 -0.00062 0.00091 -0.00883 -0.00791 1.96827 A24 1.97618 -0.00062 0.00092 -0.00883 -0.00791 1.96828 A25 1.91964 0.00238 -0.00020 0.02262 0.02224 1.94188 A26 1.91964 0.00238 -0.00020 0.02261 0.02223 1.94187 A27 1.84614 -0.00163 0.00088 -0.01092 -0.00998 1.83617 A28 1.80469 0.00033 0.00131 0.00329 0.00400 1.80869 A29 1.98732 -0.00155 -0.00090 -0.01713 -0.01801 1.96931 A30 1.98733 -0.00155 -0.00090 -0.01713 -0.01801 1.96931 A31 1.72062 0.00093 0.00025 0.00707 0.00733 1.72795 A32 1.90721 -0.00005 0.00083 -0.00215 -0.00135 1.90586 A33 1.90719 -0.00005 0.00083 -0.00214 -0.00133 1.90585 A34 1.89609 0.00097 0.00096 0.00682 0.00781 1.90390 A35 1.89609 0.00097 0.00096 0.00682 0.00781 1.90390 A36 2.09875 -0.00215 -0.00327 -0.01240 -0.01573 2.08301 D1 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D2 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D3 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14158 D4 -0.00006 0.00000 0.00000 0.00007 0.00008 0.00002 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D7 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00008 0.00000 0.00001 0.00010 0.00010 0.00002 D10 3.14153 0.00000 0.00000 0.00008 0.00008 -3.14157 D11 -3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14159 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D16 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D17 -0.99765 -0.00045 0.00044 -0.00646 -0.00600 -1.00365 D18 0.99761 0.00046 -0.00044 0.00647 0.00601 1.00362 D19 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D20 2.14396 -0.00046 0.00044 -0.00647 -0.00601 2.13795 D21 -2.14396 0.00045 -0.00044 0.00645 0.00599 -2.13797 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D24 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D25 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14158 D26 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D27 2.15335 -0.00151 -0.00067 -0.01447 -0.01536 2.13799 D28 -2.15328 0.00151 0.00067 0.01445 0.01534 -2.13794 D29 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D30 -0.98824 -0.00151 -0.00067 -0.01447 -0.01536 -1.00360 D31 0.98832 0.00151 0.00067 0.01445 0.01534 1.00366 D32 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D33 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D34 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14158 D35 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D36 0.00006 0.00000 -0.00001 -0.00008 -0.00009 -0.00002 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.97705 -0.00147 -0.00151 -0.01002 -0.01150 -1.98855 D39 1.97709 0.00147 0.00151 0.01002 0.01151 1.98859 D40 -2.11365 -0.00041 0.00135 -0.00698 -0.00565 -2.11929 D41 2.19247 -0.00188 -0.00017 -0.01700 -0.01715 2.17532 D42 -0.13658 0.00106 0.00286 0.00304 0.00586 -0.13072 D43 2.11369 0.00041 -0.00134 0.00698 0.00565 2.11934 D44 0.13662 -0.00106 -0.00286 -0.00304 -0.00586 0.13076 D45 -2.19243 0.00188 0.00017 0.01700 0.01715 -2.17527 D46 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D47 1.98581 0.00066 0.00141 0.00286 0.00427 1.99008 D48 -1.98585 -0.00066 -0.00141 -0.00286 -0.00426 -1.99012 D49 -2.10996 -0.00093 0.00021 -0.01049 -0.01024 -2.12020 D50 -0.12412 -0.00027 0.00162 -0.00764 -0.00598 -0.13010 D51 2.18741 -0.00159 -0.00119 -0.01336 -0.01452 2.17289 D52 2.10989 0.00093 -0.00021 0.01050 0.01025 2.12014 D53 -2.18745 0.00159 0.00119 0.01335 0.01451 -2.17294 D54 0.12407 0.00027 -0.00162 0.00763 0.00598 0.13005 Item Value Threshold Converged? Maximum Force 0.010442 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.053107 0.001800 NO RMS Displacement 0.013695 0.001200 NO Predicted change in Energy=-9.440751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.804457 -0.450806 0.171998 2 6 0 -6.401433 -0.464287 0.171834 3 6 0 -5.709478 0.748681 0.171949 4 6 0 -6.419383 1.979853 0.172258 5 6 0 -7.816660 1.982077 0.172440 6 6 0 -8.504067 0.759085 0.172295 7 1 0 -3.772996 0.350946 1.048668 8 1 0 -8.353528 -1.391090 0.171897 9 1 0 -5.860743 -1.409291 0.171591 10 6 0 -4.220231 0.874074 0.171765 11 6 0 -5.564935 3.207340 0.172363 12 1 0 -8.366423 2.921728 0.172659 13 1 0 -9.592890 0.751871 0.172425 14 1 0 -5.792227 3.858204 -0.703775 15 1 0 -3.773235 0.351229 -0.705426 16 1 0 -5.791964 3.857865 1.048822 17 16 0 -3.894113 2.611170 0.172001 18 8 0 -3.260200 2.977526 -1.079782 19 8 0 -3.259809 2.977099 1.423713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403089 0.000000 3 C 2.414064 1.396458 0.000000 4 C 2.797594 2.444206 1.421179 0.000000 5 C 2.432914 2.826228 2.441614 1.397279 0.000000 6 C 1.397602 2.432634 2.794608 2.415819 1.402939 7 H 4.202861 2.888274 2.162589 3.228745 4.447424 8 H 1.088858 2.160935 3.401414 3.886409 3.415623 9 H 2.167191 1.088751 2.163267 3.434877 3.914970 10 C 3.821254 2.559073 1.494517 2.461507 3.763240 11 C 4.289230 3.765711 2.462905 1.495596 2.563501 12 H 3.419034 3.914880 3.432418 2.162890 1.088662 13 H 2.155210 3.415325 3.883414 3.402806 2.160648 14 H 4.835661 4.452163 3.231544 2.165401 2.895848 15 H 4.202842 2.888265 2.162589 3.228753 4.447426 16 H 4.835658 4.452141 3.231522 2.165397 2.895862 17 S 4.966537 3.968008 2.600849 2.602988 3.972673 18 O 5.828438 4.824932 3.540275 3.541665 4.829110 19 O 5.828478 4.824950 3.540288 3.541687 4.829145 6 7 8 9 10 6 C 0.000000 7 H 4.828834 0.000000 8 H 2.155438 4.978423 0.000000 9 H 3.418920 2.868168 2.492852 0.000000 10 C 4.285379 1.114738 4.713291 2.811590 0.000000 11 C 3.825238 3.483955 5.377900 4.626099 2.693021 12 H 2.167019 5.336280 4.312837 5.003615 4.624262 13 H 1.088848 5.899129 2.475541 4.312719 5.374049 14 H 4.210239 4.410126 5.906111 5.340175 3.484648 15 H 4.828820 1.754094 4.978399 2.868149 1.114736 16 H 4.210253 4.046568 5.906110 5.340149 3.484620 17 S 4.968087 2.427308 5.992033 4.475683 1.767443 18 O 5.829864 3.419383 6.825943 5.250993 2.629171 19 O 5.829912 2.701981 6.825987 5.251009 2.629163 11 12 13 14 15 11 C 0.000000 12 H 2.816009 0.000000 13 H 4.717388 2.492489 0.000000 14 H 1.114856 2.876040 4.986189 0.000000 15 H 3.483974 5.336279 5.899112 4.046629 0.000000 16 H 1.114856 2.876083 4.986212 1.752597 4.410118 17 S 1.773997 4.483079 5.994419 2.434115 2.427308 18 O 2.632962 5.257873 6.828216 2.707052 2.701996 19 O 2.632963 5.257919 6.828271 3.422819 3.419362 16 17 18 19 16 H 0.000000 17 S 2.434111 0.000000 18 O 3.422832 1.450181 0.000000 19 O 2.707046 1.450182 2.503495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111243 0.700988 0.000013 2 6 0 -1.902505 1.413455 -0.000013 3 6 0 -0.697190 0.708253 -0.000014 4 6 0 -0.697246 -0.712926 -0.000019 5 6 0 -1.906629 -1.412771 -0.000013 6 6 0 -3.113010 -0.696613 0.000016 7 1 0 0.781740 2.019874 -0.877059 8 1 0 -4.056573 1.241324 0.000028 9 1 0 -1.906107 2.502199 -0.000003 10 6 0 0.655611 1.343477 -0.000007 11 6 0 0.656092 -1.349544 -0.000029 12 1 0 -1.913560 -2.501410 0.000002 13 1 0 -4.059886 -1.234214 0.000030 14 1 0 0.784307 -2.026743 0.876250 15 1 0 0.781728 2.019885 0.877035 16 1 0 0.784311 -2.026693 -0.876347 17 16 0 1.805786 0.001481 0.000008 18 8 0 2.537987 0.000996 1.251769 19 8 0 2.538036 0.001025 -1.251726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5179839 0.6759926 0.6003028 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8062961952 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 -0.000409 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) = -0.101405401310 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 0.9971 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 0.000980270 0.001337830 0.000001154 2 6 -0.000157468 0.003304476 -0.000002134 3 6 -0.000620007 0.000305879 0.000000742 4 6 -0.000600176 -0.000474301 0.000000516 5 6 0.003626356 -0.001114759 -0.000003561 6 6 0.001671076 0.000116835 0.000001389 7 1 -0.000477445 0.001356972 -0.001517947 8 1 0.000253517 -0.000425537 -0.000000193 9 1 -0.000200876 0.000503419 0.000000871 10 6 -0.002496376 -0.007502525 -0.000000197 11 6 -0.006503785 0.000076242 0.000001025 12 1 0.000246135 -0.000380477 0.000000923 13 1 -0.000272827 0.000447793 -0.000000157 14 1 0.001147947 -0.001563028 0.001704576 15 1 -0.000476804 0.001355996 0.001517754 16 1 0.001147298 -0.001561933 -0.001705398 17 16 0.003455309 0.004794093 0.000000951 18 8 -0.000360512 -0.000289194 0.002990877 19 8 -0.000361633 -0.000287781 -0.002991190 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502525 RMS 0.001933626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004489417 RMS 0.001126802 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.39D-04 DEPred=-9.44D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 1.4270D+00 2.8214D-01 Trust test= 9.95D-01 RLast= 9.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01235 0.01433 0.01518 0.01997 0.02002 Eigenvalues --- 0.02122 0.02154 0.02193 0.02284 0.02725 Eigenvalues --- 0.04478 0.05744 0.06830 0.07195 0.07655 Eigenvalues --- 0.07727 0.08727 0.08841 0.10238 0.10910 Eigenvalues --- 0.11426 0.14518 0.15541 0.16000 0.16000 Eigenvalues --- 0.16051 0.21715 0.22000 0.22488 0.24128 Eigenvalues --- 0.24666 0.29523 0.32405 0.33607 0.33643 Eigenvalues --- 0.33656 0.33685 0.34786 0.37230 0.37230 Eigenvalues --- 0.37233 0.38857 0.39948 0.40864 0.43185 Eigenvalues --- 0.48487 0.49424 0.52687 0.61811 1.19634 Eigenvalues --- 1.22235 RFO step: Lambda=-3.75109120D-04 EMin= 1.23486685D-02 Quartic linear search produced a step of 0.01221. Iteration 1 RMS(Cart)= 0.00354050 RMS(Int)= 0.00002245 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65145 -0.00202 0.00005 -0.00269 -0.00264 2.64882 R2 2.64109 -0.00159 -0.00003 -0.00407 -0.00410 2.63699 R3 2.05764 0.00024 0.00001 0.00079 0.00080 2.05845 R4 2.63892 -0.00372 0.00025 -0.00560 -0.00535 2.63357 R5 2.05744 -0.00054 -0.00001 -0.00189 -0.00189 2.05555 R6 2.68564 -0.00268 0.00028 -0.00283 -0.00254 2.68310 R7 2.82423 -0.00228 -0.00006 -0.00806 -0.00812 2.81611 R8 2.64047 -0.00449 0.00023 -0.00782 -0.00759 2.63289 R9 2.82627 -0.00354 0.00022 -0.00821 -0.00799 2.81828 R10 2.65117 -0.00200 0.00005 -0.00286 -0.00281 2.64836 R11 2.05727 -0.00045 -0.00001 -0.00170 -0.00171 2.05556 R12 2.05762 0.00027 0.00001 0.00088 0.00089 2.05851 R13 2.10655 -0.00202 -0.00012 -0.00664 -0.00676 2.09979 R14 2.10655 -0.00202 -0.00012 -0.00664 -0.00676 2.09979 R15 3.33998 0.00375 0.00029 0.01467 0.01495 3.35494 R16 2.10677 -0.00249 -0.00011 -0.00787 -0.00798 2.09879 R17 2.10677 -0.00249 -0.00011 -0.00786 -0.00798 2.09880 R18 3.35237 0.00117 0.00018 0.00798 0.00816 3.36053 R19 2.74045 -0.00281 0.00000 -0.00168 -0.00168 2.73876 R20 2.74045 -0.00281 0.00000 -0.00168 -0.00168 2.73877 A1 2.10467 -0.00059 0.00003 -0.00148 -0.00145 2.10323 A2 2.08972 -0.00015 -0.00009 -0.00338 -0.00347 2.08625 A3 2.08880 0.00074 0.00006 0.00486 0.00492 2.09371 A4 2.07961 0.00056 0.00003 0.00270 0.00273 2.08234 A5 2.10010 -0.00020 -0.00012 -0.00267 -0.00279 2.09731 A6 2.10348 -0.00036 0.00009 -0.00003 0.00006 2.10354 A7 2.10013 -0.00026 -0.00006 -0.00229 -0.00235 2.09778 A8 2.17322 -0.00061 0.00003 -0.00168 -0.00165 2.17157 A9 2.00984 0.00087 0.00004 0.00396 0.00400 2.01384 A10 2.09543 0.00045 -0.00008 0.00047 0.00038 2.09582 A11 2.01045 0.00100 0.00004 0.00393 0.00397 2.01442 A12 2.17730 -0.00145 0.00004 -0.00440 -0.00436 2.17295 A13 2.08127 0.00045 0.00004 0.00211 0.00215 2.08342 A14 2.10176 -0.00025 0.00010 0.00080 0.00090 2.10265 A15 2.10016 -0.00020 -0.00014 -0.00290 -0.00304 2.09712 A16 2.10526 -0.00061 0.00004 -0.00151 -0.00147 2.10380 A17 2.08844 0.00077 0.00006 0.00502 0.00508 2.09352 A18 2.08948 -0.00016 -0.00010 -0.00351 -0.00361 2.08587 A19 1.93940 0.00046 0.00013 0.00684 0.00695 1.94635 A20 1.93941 0.00046 0.00013 0.00684 0.00695 1.94635 A21 1.84037 -0.00051 -0.00004 -0.00328 -0.00332 1.83706 A22 1.81113 0.00006 0.00000 0.00123 0.00116 1.81230 A23 1.96827 -0.00021 -0.00010 -0.00555 -0.00565 1.96263 A24 1.96828 -0.00021 -0.00010 -0.00555 -0.00565 1.96263 A25 1.94188 0.00011 0.00027 0.00718 0.00743 1.94931 A26 1.94187 0.00011 0.00027 0.00718 0.00743 1.94930 A27 1.83617 0.00053 -0.00012 -0.00149 -0.00161 1.83456 A28 1.80869 0.00040 0.00005 0.00400 0.00395 1.81264 A29 1.96931 -0.00059 -0.00022 -0.00823 -0.00846 1.96086 A30 1.96931 -0.00059 -0.00022 -0.00823 -0.00846 1.96086 A31 1.72795 -0.00189 0.00009 -0.00312 -0.00305 1.72490 A32 1.90586 0.00069 -0.00002 0.00188 0.00187 1.90773 A33 1.90585 0.00069 -0.00002 0.00189 0.00188 1.90773 A34 1.90390 0.00077 0.00010 0.00438 0.00448 1.90839 A35 1.90390 0.00077 0.00010 0.00438 0.00448 1.90839 A36 2.08301 -0.00117 -0.00019 -0.00842 -0.00862 2.07440 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D10 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -1.00365 -0.00032 -0.00007 -0.00490 -0.00500 -1.00865 D18 1.00362 0.00032 0.00007 0.00490 0.00500 1.00862 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D20 2.13795 -0.00032 -0.00007 -0.00491 -0.00501 2.13294 D21 -2.13797 0.00032 0.00007 0.00490 0.00500 -2.13297 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D25 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 2.13799 -0.00032 -0.00019 -0.00686 -0.00708 2.13091 D28 -2.13794 0.00032 0.00019 0.00685 0.00707 -2.13087 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D30 -1.00360 -0.00032 -0.00019 -0.00687 -0.00709 -1.01069 D31 1.00366 0.00032 0.00019 0.00685 0.00707 1.01072 D32 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D36 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.98855 -0.00023 -0.00014 -0.00407 -0.00421 -1.99276 D39 1.98859 0.00023 0.00014 0.00407 0.00421 1.99280 D40 -2.11929 -0.00011 -0.00007 -0.00303 -0.00309 -2.12239 D41 2.17532 -0.00034 -0.00021 -0.00709 -0.00730 2.16802 D42 -0.13072 0.00013 0.00007 0.00104 0.00111 -0.12961 D43 2.11934 0.00011 0.00007 0.00303 0.00309 2.12243 D44 0.13076 -0.00013 -0.00007 -0.00104 -0.00111 0.12965 D45 -2.17527 0.00034 0.00021 0.00709 0.00730 -2.16798 D46 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D47 1.99008 0.00017 0.00005 0.00212 0.00217 1.99225 D48 -1.99012 -0.00017 -0.00005 -0.00212 -0.00217 -1.99229 D49 -2.12020 -0.00015 -0.00013 -0.00309 -0.00320 -2.12340 D50 -0.13010 0.00002 -0.00007 -0.00097 -0.00103 -0.13113 D51 2.17289 -0.00032 -0.00018 -0.00521 -0.00538 2.16752 D52 2.12014 0.00015 0.00013 0.00309 0.00321 2.12335 D53 -2.17294 0.00032 0.00018 0.00521 0.00538 -2.16757 D54 0.13005 -0.00002 0.00007 0.00097 0.00103 0.13108 Item Value Threshold Converged? Maximum Force 0.004489 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.015621 0.001800 NO RMS Displacement 0.003549 0.001200 NO Predicted change in Energy=-1.880139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.804094 -0.448969 0.171998 2 6 0 -6.402453 -0.461111 0.171822 3 6 0 -5.709744 0.748162 0.171941 4 6 0 -6.419673 1.977769 0.172252 5 6 0 -7.812934 1.979735 0.172437 6 6 0 -8.502014 0.759396 0.172300 7 1 0 -3.773657 0.351551 1.046257 8 1 0 -8.349221 -1.392036 0.171900 9 1 0 -5.864004 -1.406240 0.171583 10 6 0 -4.224355 0.868094 0.171766 11 6 0 -5.573201 3.205639 0.172358 12 1 0 -8.363251 2.918015 0.172671 13 1 0 -9.591332 0.758259 0.172440 14 1 0 -5.791789 3.854899 -0.701821 15 1 0 -3.773885 0.351833 -0.703009 16 1 0 -5.791536 3.854567 1.046848 17 16 0 -3.896571 2.612927 0.172007 18 8 0 -3.257716 2.980601 -1.075843 19 8 0 -3.257340 2.980184 1.419787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401693 0.000000 3 C 2.412348 1.393624 0.000000 4 C 2.793865 2.438941 1.419835 0.000000 5 C 2.428721 2.819076 2.437249 1.393263 0.000000 6 C 1.395435 2.428537 2.792292 2.412588 1.401449 7 H 4.201141 2.887148 2.161056 3.226433 4.441881 8 H 1.089283 2.157898 3.398129 3.883135 3.414154 9 H 2.163404 1.087749 2.159918 3.429328 3.906810 10 C 3.814339 2.551646 1.490223 2.459837 3.756813 11 C 4.281710 3.759351 2.461268 1.491368 2.553281 12 H 3.413098 3.906817 3.427734 2.159064 1.087757 13 H 2.156761 3.414061 3.881601 3.398033 2.157476 14 H 4.830757 4.445685 3.228314 2.163760 2.892333 15 H 4.201131 2.887140 2.161056 3.226444 4.441890 16 H 4.830752 4.445668 3.228297 2.163757 2.892341 17 S 4.964267 3.966001 2.600951 2.601820 3.967220 18 O 5.829974 4.826118 3.543048 3.544204 4.828037 19 O 5.830012 4.826144 3.543067 3.544224 4.828065 6 7 8 9 10 6 C 0.000000 7 H 4.825712 0.000000 8 H 2.156851 4.973970 0.000000 9 H 3.413075 2.867828 2.485257 0.000000 10 C 4.279039 1.111162 4.703477 2.803755 0.000000 11 C 3.816026 3.485381 5.370745 4.621039 2.698797 12 H 2.163074 5.330503 4.310073 4.994539 4.618726 13 H 1.089318 5.896974 2.483266 4.310224 5.368100 14 H 4.206132 4.404780 5.902048 5.333633 3.484395 15 H 4.825709 1.749266 4.973956 2.867809 1.111161 16 H 4.206139 4.042642 5.902044 5.333613 3.484371 17 S 4.964442 2.427600 5.988808 4.474875 1.775355 18 O 5.830460 3.417807 6.826436 5.252921 2.636969 19 O 5.830500 2.704777 6.826476 5.252945 2.636968 11 12 13 14 15 11 C 0.000000 12 H 2.804836 0.000000 13 H 4.704789 2.484497 0.000000 14 H 1.110634 2.873135 4.978959 0.000000 15 H 3.485401 5.330514 5.896972 4.042699 0.000000 16 H 1.110634 2.873157 4.978971 1.748669 4.404777 17 S 1.778313 4.477087 5.989165 2.428564 2.427602 18 O 2.640098 5.256347 6.827276 2.706625 2.704784 19 O 2.640099 5.256376 6.827318 3.419032 3.417793 16 17 18 19 16 H 0.000000 17 S 2.428561 0.000000 18 O 3.419046 1.449292 0.000000 19 O 2.706618 1.449293 2.495630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110120 0.698673 0.000008 2 6 0 -1.902246 1.409858 -0.000007 3 6 0 -0.697794 0.708800 -0.000009 4 6 0 -0.697984 -0.711035 -0.000010 5 6 0 -1.903688 -1.409218 -0.000007 6 6 0 -3.110529 -0.696762 0.000011 7 1 0 0.780740 2.019943 -0.874655 8 1 0 -4.053679 1.242948 0.000015 9 1 0 -1.908364 2.497589 -0.000005 10 6 0 0.648637 1.347462 -0.000013 11 6 0 0.648937 -1.351335 -0.000017 12 1 0 -1.911273 -2.496949 -0.000004 13 1 0 -4.054543 -1.240318 0.000017 14 1 0 0.784206 -2.022731 0.874304 15 1 0 0.780735 2.019966 0.874611 16 1 0 0.784207 -2.022698 -0.874365 17 16 0 1.804755 0.000140 0.000005 18 8 0 2.541893 0.001332 1.247832 19 8 0 2.541936 0.001337 -1.247798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5243136 0.6764443 0.6005472 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9544837878 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000096 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) = -0.101615755212 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9971 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 -0.000326973 -0.000448138 0.000000517 2 6 0.000292486 0.000754600 -0.000001280 3 6 -0.000525065 0.000165700 0.000000606 4 6 0.000359433 -0.000023910 0.000000230 5 6 0.000609468 0.000390289 -0.000001580 6 6 -0.000725583 -0.000283698 0.000001161 7 1 -0.000115153 0.000377032 -0.000214986 8 1 -0.000076395 -0.000137549 -0.000000163 9 1 0.000302381 -0.000178640 0.000000289 10 6 0.000059750 -0.001921330 -0.000000189 11 6 -0.000607742 -0.000155728 0.000000413 12 1 -0.000077778 0.000392906 0.000000460 13 1 -0.000169107 -0.000011630 -0.000000223 14 1 0.000042414 -0.000401757 0.000131519 15 1 -0.000115083 0.000377057 0.000215026 16 1 0.000042339 -0.000401337 -0.000131748 17 16 0.003180686 0.002468454 0.000000074 18 8 -0.001074561 -0.000481468 0.002169474 19 8 -0.001075514 -0.000480853 -0.002169600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180686 RMS 0.000795983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464156 RMS 0.000418305 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.10D-04 DEPred=-1.88D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.4270D+00 1.3660D-01 Trust test= 1.12D+00 RLast= 4.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01234 0.01435 0.01518 0.01997 0.02002 Eigenvalues --- 0.02121 0.02152 0.02193 0.02283 0.02722 Eigenvalues --- 0.04484 0.05753 0.06793 0.07122 0.07306 Eigenvalues --- 0.07718 0.08695 0.08994 0.10228 0.10968 Eigenvalues --- 0.11413 0.14503 0.15648 0.16000 0.16002 Eigenvalues --- 0.16080 0.22000 0.22206 0.22237 0.24084 Eigenvalues --- 0.24561 0.27315 0.31542 0.33583 0.33650 Eigenvalues --- 0.33685 0.33758 0.34206 0.37230 0.37230 Eigenvalues --- 0.37242 0.39488 0.40057 0.41055 0.43089 Eigenvalues --- 0.48484 0.49812 0.52543 0.63006 1.16883 Eigenvalues --- 1.22235 RFO step: Lambda=-3.31786282D-05 EMin= 1.23419826D-02 Quartic linear search produced a step of 0.13674. Iteration 1 RMS(Cart)= 0.00176630 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64882 0.00070 -0.00036 0.00199 0.00163 2.65044 R2 2.63699 0.00046 -0.00056 0.00152 0.00096 2.63795 R3 2.05845 0.00016 0.00011 0.00052 0.00062 2.05907 R4 2.63357 -0.00025 -0.00073 0.00023 -0.00050 2.63307 R5 2.05555 0.00030 -0.00026 0.00108 0.00083 2.05637 R6 2.68310 -0.00052 -0.00035 -0.00078 -0.00113 2.68197 R7 2.81611 0.00046 -0.00111 0.00186 0.00075 2.81686 R8 2.63289 0.00007 -0.00104 0.00121 0.00017 2.63305 R9 2.81828 -0.00057 -0.00109 -0.00117 -0.00226 2.81601 R10 2.64836 0.00087 -0.00038 0.00240 0.00202 2.65037 R11 2.05556 0.00038 -0.00023 0.00131 0.00107 2.05664 R12 2.05851 0.00017 0.00012 0.00055 0.00067 2.05918 R13 2.09979 -0.00039 -0.00092 -0.00115 -0.00208 2.09772 R14 2.09979 -0.00039 -0.00092 -0.00115 -0.00207 2.09772 R15 3.35494 0.00125 0.00204 0.00325 0.00530 3.36023 R16 2.09879 -0.00035 -0.00109 -0.00094 -0.00203 2.09676 R17 2.09880 -0.00035 -0.00109 -0.00094 -0.00203 2.09676 R18 3.36053 0.00026 0.00112 0.00105 0.00216 3.36269 R19 2.73876 -0.00246 -0.00023 -0.00214 -0.00237 2.73640 R20 2.73877 -0.00246 -0.00023 -0.00214 -0.00237 2.73640 A1 2.10323 -0.00022 -0.00020 -0.00053 -0.00072 2.10250 A2 2.08625 0.00011 -0.00047 0.00020 -0.00028 2.08597 A3 2.09371 0.00011 0.00067 0.00033 0.00100 2.09471 A4 2.08234 0.00030 0.00037 0.00125 0.00163 2.08396 A5 2.09731 0.00003 -0.00038 0.00034 -0.00004 2.09727 A6 2.10354 -0.00033 0.00001 -0.00160 -0.00159 2.10195 A7 2.09778 -0.00004 -0.00032 -0.00073 -0.00105 2.09673 A8 2.17157 0.00003 -0.00023 0.00078 0.00056 2.17212 A9 2.01384 0.00001 0.00055 -0.00005 0.00049 2.01433 A10 2.09582 0.00026 0.00005 0.00077 0.00082 2.09664 A11 2.01442 0.00003 0.00054 -0.00045 0.00009 2.01451 A12 2.17295 -0.00030 -0.00060 -0.00032 -0.00091 2.17204 A13 2.08342 0.00006 0.00029 0.00033 0.00063 2.08404 A14 2.10265 -0.00017 0.00012 -0.00082 -0.00070 2.10196 A15 2.09712 0.00010 -0.00042 0.00049 0.00007 2.09718 A16 2.10380 -0.00037 -0.00020 -0.00110 -0.00130 2.10249 A17 2.09352 0.00017 0.00069 0.00051 0.00121 2.09473 A18 2.08587 0.00020 -0.00049 0.00059 0.00009 2.08596 A19 1.94635 0.00006 0.00095 0.00097 0.00192 1.94827 A20 1.94635 0.00006 0.00095 0.00097 0.00192 1.94827 A21 1.83706 0.00004 -0.00045 0.00049 0.00003 1.83709 A22 1.81230 0.00012 0.00016 0.00146 0.00160 1.81390 A23 1.96263 -0.00015 -0.00077 -0.00196 -0.00273 1.95990 A24 1.96263 -0.00015 -0.00077 -0.00196 -0.00273 1.95990 A25 1.94931 -0.00029 0.00102 -0.00128 -0.00027 1.94904 A26 1.94930 -0.00029 0.00102 -0.00128 -0.00027 1.94903 A27 1.83456 0.00065 -0.00022 0.00233 0.00211 1.83667 A28 1.81264 0.00023 0.00054 0.00158 0.00211 1.81474 A29 1.96086 -0.00018 -0.00116 -0.00077 -0.00192 1.95893 A30 1.96086 -0.00018 -0.00116 -0.00077 -0.00192 1.95893 A31 1.72490 -0.00073 -0.00042 -0.00231 -0.00272 1.72218 A32 1.90773 0.00028 0.00026 0.00122 0.00148 1.90921 A33 1.90773 0.00028 0.00026 0.00122 0.00148 1.90921 A34 1.90839 0.00014 0.00061 -0.00003 0.00059 1.90897 A35 1.90839 0.00014 0.00061 -0.00003 0.00058 1.90897 A36 2.07440 -0.00019 -0.00118 -0.00041 -0.00159 2.07280 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.00865 -0.00011 -0.00068 -0.00152 -0.00221 -1.01085 D18 1.00862 0.00011 0.00068 0.00151 0.00220 1.01082 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D20 2.13294 -0.00011 -0.00068 -0.00151 -0.00220 2.13074 D21 -2.13297 0.00011 0.00068 0.00152 0.00221 -2.13077 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D25 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 2.13091 0.00004 -0.00097 -0.00018 -0.00115 2.12976 D28 -2.13087 -0.00004 0.00097 0.00017 0.00114 -2.12973 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -1.01069 0.00004 -0.00097 -0.00018 -0.00115 -1.01183 D31 1.01072 -0.00004 0.00097 0.00017 0.00114 1.01187 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99276 0.00009 -0.00058 0.00068 0.00011 -1.99265 D39 1.99280 -0.00009 0.00058 -0.00068 -0.00011 1.99269 D40 -2.12239 -0.00002 -0.00042 -0.00039 -0.00081 -2.12319 D41 2.16802 0.00007 -0.00100 0.00029 -0.00070 2.16732 D42 -0.12961 -0.00011 0.00015 -0.00107 -0.00091 -0.13052 D43 2.12243 0.00002 0.00042 0.00039 0.00081 2.12323 D44 0.12965 0.00011 -0.00015 0.00107 0.00091 0.13056 D45 -2.16798 -0.00007 0.00100 -0.00029 0.00070 -2.16728 D46 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D47 1.99225 0.00002 0.00030 0.00030 0.00059 1.99284 D48 -1.99229 -0.00002 -0.00030 -0.00030 -0.00059 -1.99288 D49 -2.12340 0.00003 -0.00044 0.00050 0.00006 -2.12334 D50 -0.13113 0.00005 -0.00014 0.00079 0.00065 -0.13048 D51 2.16752 0.00001 -0.00074 0.00020 -0.00053 2.16698 D52 2.12335 -0.00003 0.00044 -0.00049 -0.00006 2.12329 D53 -2.16757 -0.00001 0.00073 -0.00020 0.00054 -2.16703 D54 0.13108 -0.00005 0.00014 -0.00079 -0.00065 0.13043 Item Value Threshold Converged? Maximum Force 0.002464 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.006458 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-1.970150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.806055 -0.449488 0.172001 2 6 0 -6.403546 -0.460760 0.171813 3 6 0 -5.709760 0.747589 0.171938 4 6 0 -6.419451 1.976646 0.172248 5 6 0 -7.812799 1.979689 0.172430 6 6 0 -8.504111 0.759385 0.172307 7 1 0 -3.772112 0.353157 1.045940 8 1 0 -8.350496 -1.393332 0.171906 9 1 0 -5.864324 -1.405952 0.171576 10 6 0 -4.223924 0.866894 0.171766 11 6 0 -5.573829 3.203646 0.172357 12 1 0 -8.362024 2.919265 0.172670 13 1 0 -9.593785 0.759670 0.172450 14 1 0 -5.791672 3.851482 -0.701698 15 1 0 -3.772336 0.353442 -0.702691 16 1 0 -5.791425 3.851152 1.046718 17 16 0 -3.894790 2.614326 0.172010 18 8 0 -3.256350 2.983439 -1.074171 19 8 0 -3.255982 2.983023 1.418126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.414010 1.393358 0.000000 4 C 2.794422 2.437459 1.419240 0.000000 5 C 2.429186 2.818118 2.437384 1.393352 0.000000 6 C 1.395943 2.429225 2.794376 2.414029 1.402517 7 H 4.204842 2.889810 2.161929 3.226059 4.442497 8 H 1.089614 2.158774 3.399563 3.884030 3.415609 9 H 2.164519 1.088185 2.159081 3.427847 3.906292 10 C 3.816349 2.552140 1.490618 2.460058 3.757438 11 C 4.281147 3.757167 2.459816 1.490170 2.551678 12 H 3.414323 3.906432 3.427927 2.159195 1.088326 13 H 2.158250 3.415710 3.884043 3.399622 2.158786 14 H 4.829019 4.442167 3.225538 2.161688 2.890097 15 H 4.204838 2.889800 2.161930 3.226070 4.442506 16 H 4.829013 4.442155 3.225525 2.161686 2.890105 17 S 4.968395 3.968629 2.603617 2.603949 3.969076 18 O 5.834187 4.829061 3.545565 3.545758 4.829364 19 O 5.834219 4.829089 3.545585 3.545778 4.829391 6 7 8 9 10 6 C 0.000000 7 H 4.829086 0.000000 8 H 2.158191 4.977525 0.000000 9 H 3.414259 2.869901 2.486204 0.000000 10 C 4.281538 1.110063 4.705021 2.802989 0.000000 11 C 3.815884 3.483478 5.370483 4.618743 2.698639 12 H 2.164549 5.330554 4.312613 4.994598 4.619102 13 H 1.089673 5.900857 2.486199 4.312632 5.370931 14 H 4.205029 4.401266 5.900749 5.329962 3.482605 15 H 4.829090 1.748631 4.977518 2.869883 1.110063 16 H 4.205031 4.039009 5.900742 5.329947 3.482585 17 S 4.968566 2.427281 5.992883 4.476796 1.778159 18 O 5.834306 3.417495 6.830751 5.255490 2.639758 19 O 5.834337 2.705755 6.830785 5.255515 2.639759 11 12 13 14 15 11 C 0.000000 12 H 2.802661 0.000000 13 H 4.704579 2.486179 0.000000 14 H 1.109558 2.870585 4.977900 0.000000 15 H 3.483497 5.330567 5.900861 4.039060 0.000000 16 H 1.109558 2.870602 4.977906 1.748416 4.401265 17 S 1.779458 4.477631 5.993187 2.427361 2.427281 18 O 2.640649 5.256105 6.830980 2.705567 2.705758 19 O 2.640649 5.256129 6.831014 3.417250 3.417482 16 17 18 19 16 H 0.000000 17 S 2.427360 0.000000 18 O 3.417265 1.448039 0.000000 19 O 2.705561 1.448039 2.492297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112515 0.698221 0.000003 2 6 0 -1.903488 1.409145 0.000000 3 6 0 -0.698532 0.709483 -0.000007 4 6 0 -0.698723 -0.709757 -0.000006 5 6 0 -1.903931 -1.408973 0.000001 6 6 0 -3.112722 -0.697722 0.000003 7 1 0 0.782380 2.019589 -0.874339 8 1 0 -4.055896 1.243467 0.000007 9 1 0 -1.909021 2.497316 -0.000001 10 6 0 0.647942 1.348976 -0.000014 11 6 0 0.647058 -1.349663 -0.000014 12 1 0 -1.909870 -2.497282 -0.000001 13 1 0 -4.056306 -1.242732 0.000008 14 1 0 0.782291 -2.019446 0.874183 15 1 0 0.782380 2.019614 0.874292 16 1 0 0.782289 -2.019420 -0.874232 17 16 0 1.806592 0.000133 0.000004 18 8 0 2.544090 -0.000093 1.246163 19 8 0 2.544128 -0.000095 -1.246134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267850 0.6756681 0.5998832 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9195080105 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000020 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) = -0.101638433296 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9970 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 0.000060174 0.000120842 -0.000000181 2 6 -0.000183305 0.000233090 0.000000506 3 6 -0.000093541 -0.000183791 -0.000000138 4 6 -0.000329678 -0.000144832 -0.000000057 5 6 0.000042571 -0.000218526 0.000000456 6 6 0.000102728 -0.000030521 -0.000000344 7 1 -0.000108888 0.000028052 0.000094698 8 1 0.000023225 0.000123052 0.000000053 9 1 0.000087594 -0.000075284 -0.000000135 10 6 0.000057751 -0.000393916 -0.000000132 11 6 0.000444148 0.000060468 0.000000137 12 1 0.000019916 0.000061991 -0.000000149 13 1 0.000146419 -0.000045263 0.000000052 14 1 -0.000124414 0.000021233 -0.000245655 15 1 -0.000108963 0.000028164 -0.000094647 16 1 -0.000124278 0.000021222 0.000245509 17 16 0.001566495 0.001236092 0.000000130 18 8 -0.000738707 -0.000421153 0.001187244 19 8 -0.000739246 -0.000420920 -0.001187346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566495 RMS 0.000401732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455070 RMS 0.000212230 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.27D-05 DEPred=-1.97D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.4270D+00 4.0191D-02 Trust test= 1.15D+00 RLast= 1.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01234 0.01435 0.01517 0.01997 0.02002 Eigenvalues --- 0.02121 0.02152 0.02194 0.02283 0.02721 Eigenvalues --- 0.04483 0.05752 0.06519 0.07214 0.07590 Eigenvalues --- 0.07726 0.08693 0.09011 0.10627 0.10933 Eigenvalues --- 0.11423 0.14481 0.15699 0.15999 0.16001 Eigenvalues --- 0.16014 0.21531 0.22000 0.22277 0.23834 Eigenvalues --- 0.24430 0.25547 0.32127 0.33561 0.33658 Eigenvalues --- 0.33684 0.33892 0.34060 0.37230 0.37230 Eigenvalues --- 0.37355 0.39138 0.39959 0.42686 0.42918 Eigenvalues --- 0.48480 0.51349 0.51940 0.65055 0.98263 Eigenvalues --- 1.22235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.87717357D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17954 -0.17954 Iteration 1 RMS(Cart)= 0.00044905 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 -0.00021 0.00029 -0.00056 -0.00026 2.65018 R2 2.63795 -0.00025 0.00017 -0.00077 -0.00060 2.63735 R3 2.05907 -0.00012 0.00011 -0.00039 -0.00028 2.05880 R4 2.63307 -0.00022 -0.00009 -0.00048 -0.00057 2.63250 R5 2.05637 0.00011 0.00015 0.00033 0.00047 2.05685 R6 2.68197 -0.00004 -0.00020 0.00000 -0.00021 2.68177 R7 2.81686 -0.00005 0.00013 -0.00039 -0.00026 2.81661 R8 2.63305 -0.00019 0.00003 -0.00044 -0.00041 2.63264 R9 2.81601 0.00021 -0.00041 0.00075 0.00034 2.81635 R10 2.65037 -0.00018 0.00036 -0.00050 -0.00014 2.65023 R11 2.05664 0.00004 0.00019 0.00010 0.00029 2.05693 R12 2.05918 -0.00015 0.00012 -0.00049 -0.00037 2.05882 R13 2.09772 0.00002 -0.00037 -0.00012 -0.00049 2.09723 R14 2.09772 0.00002 -0.00037 -0.00012 -0.00049 2.09723 R15 3.36023 0.00038 0.00095 0.00097 0.00192 3.36216 R16 2.09676 0.00023 -0.00037 0.00052 0.00016 2.09692 R17 2.09676 0.00023 -0.00037 0.00052 0.00016 2.09692 R18 3.36269 -0.00003 0.00039 -0.00001 0.00038 3.36307 R19 2.73640 -0.00145 -0.00043 -0.00138 -0.00181 2.73459 R20 2.73640 -0.00146 -0.00043 -0.00138 -0.00181 2.73459 A1 2.10250 0.00003 -0.00013 0.00013 0.00000 2.10250 A2 2.08597 0.00003 -0.00005 0.00015 0.00010 2.08607 A3 2.09471 -0.00006 0.00018 -0.00027 -0.00010 2.09462 A4 2.08396 -0.00002 0.00029 -0.00011 0.00018 2.08414 A5 2.09727 0.00005 -0.00001 0.00024 0.00023 2.09750 A6 2.10195 -0.00003 -0.00029 -0.00012 -0.00041 2.10155 A7 2.09673 0.00001 -0.00019 0.00002 -0.00017 2.09657 A8 2.17212 -0.00001 0.00010 -0.00003 0.00007 2.17219 A9 2.01433 0.00000 0.00009 0.00001 0.00010 2.01443 A10 2.09664 -0.00002 0.00015 -0.00010 0.00005 2.09669 A11 2.01451 0.00000 0.00002 -0.00004 -0.00003 2.01448 A12 2.17204 0.00002 -0.00016 0.00014 -0.00002 2.17202 A13 2.08404 -0.00003 0.00011 -0.00010 0.00001 2.08405 A14 2.10196 -0.00003 -0.00012 -0.00019 -0.00032 2.10164 A15 2.09718 0.00006 0.00001 0.00030 0.00031 2.09749 A16 2.10249 0.00004 -0.00023 0.00017 -0.00007 2.10243 A17 2.09473 -0.00006 0.00022 -0.00032 -0.00010 2.09463 A18 2.08596 0.00003 0.00002 0.00015 0.00017 2.08613 A19 1.94827 -0.00006 0.00034 -0.00068 -0.00034 1.94794 A20 1.94827 -0.00006 0.00034 -0.00068 -0.00034 1.94794 A21 1.83709 0.00004 0.00001 0.00023 0.00024 1.83733 A22 1.81390 0.00008 0.00029 0.00115 0.00143 1.81533 A23 1.95990 0.00000 -0.00049 -0.00004 -0.00053 1.95937 A24 1.95990 0.00000 -0.00049 -0.00004 -0.00053 1.95937 A25 1.94904 -0.00009 -0.00005 -0.00079 -0.00083 1.94820 A26 1.94903 -0.00009 -0.00005 -0.00078 -0.00083 1.94820 A27 1.83667 0.00005 0.00038 0.00011 0.00049 1.83716 A28 1.81474 0.00006 0.00038 0.00089 0.00127 1.81602 A29 1.95893 0.00003 -0.00035 0.00026 -0.00008 1.95885 A30 1.95893 0.00003 -0.00035 0.00026 -0.00008 1.95885 A31 1.72218 -0.00010 -0.00049 -0.00031 -0.00080 1.72138 A32 1.90921 0.00000 0.00027 -0.00019 0.00008 1.90929 A33 1.90921 0.00000 0.00027 -0.00019 0.00008 1.90929 A34 1.90897 -0.00001 0.00011 -0.00012 -0.00001 1.90896 A35 1.90897 -0.00001 0.00011 -0.00012 -0.00001 1.90896 A36 2.07280 0.00008 -0.00029 0.00072 0.00044 2.07324 D1 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01085 -0.00001 -0.00040 -0.00028 -0.00068 -1.01154 D18 1.01082 0.00001 0.00040 0.00029 0.00068 1.01151 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D20 2.13074 -0.00001 -0.00040 -0.00029 -0.00068 2.13006 D21 -2.13077 0.00001 0.00040 0.00029 0.00068 -2.13009 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.12976 0.00002 -0.00021 -0.00006 -0.00027 2.12949 D28 -2.12973 -0.00002 0.00021 0.00006 0.00026 -2.12946 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -1.01183 0.00002 -0.00021 -0.00006 -0.00027 -1.01210 D31 1.01187 -0.00002 0.00021 0.00006 0.00026 1.01213 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99265 0.00005 0.00002 0.00033 0.00035 -1.99231 D39 1.99269 -0.00005 -0.00002 -0.00033 -0.00035 1.99234 D40 -2.12319 0.00005 -0.00015 0.00070 0.00056 -2.12264 D41 2.16732 0.00011 -0.00013 0.00103 0.00091 2.16822 D42 -0.13052 0.00000 -0.00016 0.00037 0.00021 -0.13031 D43 2.12323 -0.00005 0.00014 -0.00070 -0.00056 2.12267 D44 0.13056 0.00000 0.00016 -0.00038 -0.00021 0.13035 D45 -2.16728 -0.00011 0.00013 -0.00103 -0.00091 -2.16819 D46 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D47 1.99284 -0.00005 0.00011 -0.00038 -0.00028 1.99256 D48 -1.99288 0.00005 -0.00011 0.00039 0.00028 -1.99260 D49 -2.12334 0.00006 0.00001 0.00074 0.00075 -2.12259 D50 -0.13048 0.00001 0.00012 0.00036 0.00047 -0.13000 D51 2.16698 0.00011 -0.00010 0.00113 0.00103 2.16802 D52 2.12329 -0.00006 -0.00001 -0.00074 -0.00075 2.12255 D53 -2.16703 -0.00011 0.00010 -0.00112 -0.00103 -2.16806 D54 0.13043 -0.00001 -0.00012 -0.00035 -0.00047 0.12996 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-3.975371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.806035 -0.449247 0.172000 2 6 0 -6.403666 -0.460527 0.171816 3 6 0 -5.709808 0.747434 0.171939 4 6 0 -6.419423 1.976408 0.172250 5 6 0 -7.812554 1.979545 0.172433 6 6 0 -8.503921 0.759358 0.172306 7 1 0 -3.772832 0.353382 1.046226 8 1 0 -8.350503 -1.392907 0.171903 9 1 0 -5.864108 -1.405817 0.171577 10 6 0 -4.224093 0.866558 0.171766 11 6 0 -5.573643 3.203519 0.172357 12 1 0 -8.361495 2.919465 0.172671 13 1 0 -9.593401 0.759544 0.172447 14 1 0 -5.791920 3.850676 -0.702198 15 1 0 -3.773058 0.353668 -0.702978 16 1 0 -5.791672 3.850349 1.047217 17 16 0 -3.894153 2.614874 0.172009 18 8 0 -3.256427 2.983704 -1.073508 19 8 0 -3.256058 2.983288 1.417462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402415 0.000000 3 C 2.413755 1.393058 0.000000 4 C 2.794011 2.436987 1.419130 0.000000 5 C 2.428800 2.817609 2.437136 1.393134 0.000000 6 C 1.395625 2.428826 2.794138 2.413782 1.402442 7 H 4.204189 2.889347 2.161372 3.225289 4.441539 8 H 1.089468 2.158589 3.399166 3.883472 3.415087 9 H 2.164742 1.088437 2.158772 3.427510 3.906035 10 C 3.815973 2.551802 1.490483 2.459927 3.757099 11 C 4.280919 3.756883 2.459856 1.490350 2.551634 12 H 3.414199 3.906078 3.427704 2.158935 1.088479 13 H 2.157742 3.415112 3.883612 3.399250 2.158662 14 H 4.828065 4.441239 3.225053 2.161318 2.889476 15 H 4.204184 2.889338 2.161373 3.225299 4.441547 16 H 4.828062 4.441229 3.225041 2.161317 2.889484 17 S 4.969070 3.969351 2.604599 2.604732 3.969573 18 O 5.833985 4.828942 3.545578 3.545575 4.828975 19 O 5.834018 4.828968 3.545597 3.545594 4.829001 6 7 8 9 10 6 C 0.000000 7 H 4.828225 0.000000 8 H 2.157726 4.976850 0.000000 9 H 3.414176 2.869360 2.486428 0.000000 10 C 4.281170 1.109804 4.704512 2.802380 0.000000 11 C 3.815816 3.482792 5.370110 4.618479 2.698643 12 H 2.164798 5.329512 4.312386 4.994497 4.618714 13 H 1.089480 5.899786 2.485526 4.312356 5.370375 14 H 4.204278 4.400541 5.899623 5.329109 3.482363 15 H 4.828226 1.749204 4.976840 2.869342 1.109804 16 H 4.204282 4.037882 5.899620 5.329096 3.482345 17 S 4.969196 2.427615 5.993443 4.477351 1.779177 18 O 5.834035 3.417388 6.830475 5.255296 2.639961 19 O 5.834068 2.705786 6.830510 5.255321 2.639962 11 12 13 14 15 11 C 0.000000 12 H 2.802286 0.000000 13 H 4.704410 2.486535 0.000000 14 H 1.109641 2.869715 4.977083 0.000000 15 H 3.482810 5.329524 5.899788 4.037928 0.000000 16 H 1.109642 2.869733 4.977092 1.749415 4.400541 17 S 1.779660 4.477714 5.993637 2.427543 2.427615 18 O 2.640074 5.255360 6.830559 2.705224 2.705788 19 O 2.640073 5.255384 6.830594 3.417004 3.417376 16 17 18 19 16 H 0.000000 17 S 2.427543 0.000000 18 O 3.417018 1.447081 0.000000 19 O 2.705219 1.447082 2.490970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112576 0.697851 0.000005 2 6 0 -1.903720 1.408791 -0.000002 3 6 0 -0.698849 0.709580 -0.000008 4 6 0 -0.698923 -0.709551 -0.000008 5 6 0 -1.903850 -1.408818 -0.000001 6 6 0 -3.112677 -0.697775 0.000005 7 1 0 0.781585 2.019118 -0.874625 8 1 0 -4.055922 1.242862 0.000010 9 1 0 -1.909081 2.497214 -0.000002 10 6 0 0.647387 1.349258 -0.000014 11 6 0 0.647092 -1.349385 -0.000014 12 1 0 -1.909299 -2.497283 -0.000001 13 1 0 -4.056108 -1.242665 0.000011 14 1 0 0.781654 -2.018788 0.874684 15 1 0 0.781583 2.019141 0.874579 16 1 0 0.781654 -2.018764 -0.874731 17 16 0 1.807266 0.000128 0.000004 18 8 0 2.544005 -0.000161 1.245500 19 8 0 2.544043 -0.000163 -1.245470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278697 0.6756551 0.5998627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9392683484 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 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) = -0.101643686331 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9970 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 0.000051281 -0.000101249 -0.000000004 2 6 -0.000018048 -0.000136335 -0.000000091 3 6 0.000049244 -0.000007335 0.000000027 4 6 -0.000092531 0.000054037 0.000000039 5 6 -0.000090991 0.000010607 -0.000000055 6 6 -0.000042850 0.000122088 0.000000044 7 1 -0.000028337 -0.000035824 0.000122280 8 1 -0.000008057 0.000029709 0.000000009 9 1 0.000001001 -0.000008973 0.000000029 10 6 0.000135221 -0.000008474 -0.000000072 11 6 0.000325853 0.000013132 0.000000068 12 1 0.000016832 -0.000014993 0.000000010 13 1 0.000031493 -0.000018804 0.000000011 14 1 -0.000088520 0.000044443 -0.000152487 15 1 -0.000028444 -0.000035743 -0.000122265 16 1 -0.000088412 0.000044424 0.000152385 17 16 0.000561098 0.000493589 0.000000122 18 8 -0.000342797 -0.000222161 0.000455276 19 8 -0.000343036 -0.000222139 -0.000455327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561098 RMS 0.000167833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599701 RMS 0.000092370 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.25D-06 DEPred=-3.98D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-03 DXNew= 1.4270D+00 1.6081D-02 Trust test= 1.32D+00 RLast= 5.36D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01234 0.01435 0.01517 0.01997 0.02002 Eigenvalues --- 0.02121 0.02152 0.02194 0.02283 0.02720 Eigenvalues --- 0.04484 0.05754 0.06073 0.07212 0.07488 Eigenvalues --- 0.07729 0.08655 0.08692 0.10039 0.10975 Eigenvalues --- 0.11427 0.14473 0.15611 0.16000 0.16001 Eigenvalues --- 0.16081 0.21997 0.22129 0.22803 0.24092 Eigenvalues --- 0.24644 0.26240 0.32255 0.33579 0.33676 Eigenvalues --- 0.33684 0.33966 0.34383 0.36802 0.37230 Eigenvalues --- 0.37230 0.38692 0.40332 0.42297 0.43589 Eigenvalues --- 0.48474 0.50113 0.53301 0.68703 0.74576 Eigenvalues --- 1.22235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.40452152D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53766 -0.59570 0.05804 Iteration 1 RMS(Cart)= 0.00034763 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65018 0.00000 -0.00024 0.00023 0.00000 2.65018 R2 2.63735 0.00011 -0.00038 0.00070 0.00032 2.63767 R3 2.05880 -0.00002 -0.00019 0.00010 -0.00008 2.05871 R4 2.63250 0.00011 -0.00028 0.00044 0.00016 2.63266 R5 2.05685 0.00001 0.00021 -0.00006 0.00015 2.05699 R6 2.68177 0.00014 -0.00005 0.00027 0.00023 2.68200 R7 2.81661 0.00003 -0.00018 0.00026 0.00008 2.81669 R8 2.63264 0.00004 -0.00023 0.00018 -0.00005 2.63259 R9 2.81635 0.00010 0.00031 -0.00015 0.00016 2.81652 R10 2.65023 -0.00002 -0.00019 0.00015 -0.00004 2.65019 R11 2.05693 -0.00002 0.00009 -0.00009 0.00001 2.05694 R12 2.05882 -0.00003 -0.00024 0.00010 -0.00013 2.05868 R13 2.09723 0.00010 -0.00014 0.00029 0.00015 2.09737 R14 2.09723 0.00010 -0.00014 0.00029 0.00015 2.09737 R15 3.36216 0.00007 0.00073 -0.00012 0.00061 3.36277 R16 2.09692 0.00016 0.00020 0.00027 0.00047 2.09739 R17 2.09692 0.00016 0.00020 0.00027 0.00047 2.09739 R18 3.36307 -0.00006 0.00008 -0.00026 -0.00018 3.36289 R19 2.73459 -0.00060 -0.00084 -0.00035 -0.00119 2.73340 R20 2.73459 -0.00060 -0.00084 -0.00035 -0.00119 2.73340 A1 2.10250 0.00002 0.00004 -0.00001 0.00003 2.10252 A2 2.08607 0.00001 0.00007 0.00010 0.00017 2.08624 A3 2.09462 -0.00003 -0.00011 -0.00008 -0.00019 2.09442 A4 2.08414 -0.00005 0.00000 -0.00014 -0.00014 2.08400 A5 2.09750 0.00002 0.00013 0.00004 0.00017 2.09767 A6 2.10155 0.00003 -0.00013 0.00010 -0.00003 2.10152 A7 2.09657 0.00002 -0.00003 0.00009 0.00006 2.09662 A8 2.17219 -0.00001 0.00000 -0.00009 -0.00009 2.17210 A9 2.01443 -0.00001 0.00002 0.00001 0.00003 2.01446 A10 2.09669 -0.00001 -0.00002 0.00008 0.00006 2.09675 A11 2.01448 0.00000 -0.00002 -0.00001 -0.00003 2.01446 A12 2.17202 0.00001 0.00004 -0.00008 -0.00003 2.17198 A13 2.08405 -0.00002 -0.00003 -0.00006 -0.00009 2.08396 A14 2.10164 0.00000 -0.00013 0.00000 -0.00013 2.10151 A15 2.09749 0.00002 0.00016 0.00005 0.00022 2.09771 A16 2.10243 0.00004 0.00004 0.00004 0.00009 2.10251 A17 2.09463 -0.00004 -0.00012 -0.00008 -0.00020 2.09442 A18 2.08613 0.00000 0.00008 0.00003 0.00012 2.08625 A19 1.94794 -0.00002 -0.00029 -0.00023 -0.00052 1.94742 A20 1.94794 -0.00002 -0.00029 -0.00023 -0.00052 1.94742 A21 1.83733 -0.00003 0.00013 -0.00023 -0.00011 1.83722 A22 1.81533 0.00003 0.00068 0.00045 0.00113 1.81646 A23 1.95937 0.00002 -0.00013 0.00011 -0.00001 1.95936 A24 1.95937 0.00002 -0.00013 0.00011 -0.00001 1.95936 A25 1.94820 -0.00004 -0.00043 -0.00046 -0.00089 1.94731 A26 1.94820 -0.00004 -0.00043 -0.00046 -0.00089 1.94731 A27 1.83716 -0.00003 0.00014 -0.00004 0.00010 1.83725 A28 1.81602 0.00001 0.00056 0.00018 0.00074 1.81675 A29 1.95885 0.00004 0.00007 0.00039 0.00045 1.95931 A30 1.95885 0.00004 0.00007 0.00039 0.00045 1.95930 A31 1.72138 0.00007 -0.00027 0.00028 0.00001 1.72139 A32 1.90929 -0.00006 -0.00004 -0.00039 -0.00043 1.90886 A33 1.90929 -0.00006 -0.00004 -0.00039 -0.00043 1.90886 A34 1.90896 -0.00003 -0.00004 -0.00014 -0.00018 1.90878 A35 1.90896 -0.00003 -0.00004 -0.00014 -0.00018 1.90878 A36 2.07324 0.00010 0.00033 0.00070 0.00102 2.07426 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01154 -0.00001 -0.00024 -0.00014 -0.00038 -1.01191 D18 1.01151 0.00001 0.00024 0.00014 0.00038 1.01189 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D20 2.13006 -0.00001 -0.00024 -0.00014 -0.00038 2.12968 D21 -2.13009 0.00001 0.00024 0.00014 0.00038 -2.12971 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.12949 0.00001 -0.00008 0.00018 0.00010 2.12960 D28 -2.12946 -0.00001 0.00007 -0.00018 -0.00011 -2.12957 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -1.01210 0.00001 -0.00008 0.00018 0.00010 -1.01200 D31 1.01213 -0.00001 0.00008 -0.00018 -0.00011 1.01202 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99231 0.00002 0.00018 0.00016 0.00034 -1.99197 D39 1.99234 -0.00002 -0.00018 -0.00016 -0.00034 1.99201 D40 -2.12264 0.00004 0.00035 0.00036 0.00071 -2.12193 D41 2.16822 0.00006 0.00053 0.00052 0.00105 2.16927 D42 -0.13031 0.00001 0.00017 0.00021 0.00037 -0.12994 D43 2.12267 -0.00004 -0.00035 -0.00036 -0.00071 2.12196 D44 0.13035 -0.00001 -0.00017 -0.00021 -0.00037 0.12997 D45 -2.16819 -0.00006 -0.00053 -0.00052 -0.00105 -2.16923 D46 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D47 1.99256 -0.00004 -0.00018 -0.00035 -0.00053 1.99203 D48 -1.99260 0.00004 0.00018 0.00035 0.00053 -1.99207 D49 -2.12259 0.00004 0.00040 0.00037 0.00077 -2.12182 D50 -0.13000 -0.00001 0.00022 0.00002 0.00024 -0.12977 D51 2.16802 0.00008 0.00058 0.00072 0.00130 2.16932 D52 2.12255 -0.00004 -0.00040 -0.00037 -0.00077 2.12178 D53 -2.16806 -0.00008 -0.00058 -0.00072 -0.00130 -2.16936 D54 0.12996 0.00001 -0.00022 -0.00002 -0.00023 0.12973 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.290025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.805836 -0.449217 0.172001 2 6 0 -6.403470 -0.460638 0.171814 3 6 0 -5.709617 0.747425 0.171938 4 6 0 -6.419270 1.976517 0.172249 5 6 0 -7.812372 1.979762 0.172431 6 6 0 -8.503716 0.759587 0.172307 7 1 0 -3.773137 0.353421 1.046673 8 1 0 -8.350534 -1.392694 0.171906 9 1 0 -5.863811 -1.405959 0.171577 10 6 0 -4.223853 0.866479 0.171765 11 6 0 -5.573387 3.203660 0.172356 12 1 0 -8.361121 2.919800 0.172670 13 1 0 -9.593125 0.759632 0.172450 14 1 0 -5.792441 3.850376 -0.702647 15 1 0 -3.773362 0.353709 -0.703427 16 1 0 -5.792194 3.850050 1.047663 17 16 0 -3.893956 2.615132 0.172011 18 8 0 -3.256965 2.983326 -1.073342 19 8 0 -3.256600 2.982908 1.417301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402412 0.000000 3 C 2.413729 1.393144 0.000000 4 C 2.794056 2.437206 1.419251 0.000000 5 C 2.428988 2.817900 2.437259 1.393106 0.000000 6 C 1.395795 2.428988 2.794126 2.413677 1.402421 7 H 4.203800 2.889069 2.161101 3.225070 4.441250 8 H 1.089423 2.158653 3.399198 3.883472 3.415124 9 H 2.164905 1.088514 2.158897 3.427780 3.906404 10 C 3.815974 2.551856 1.490526 2.460089 3.757242 11 C 4.281045 3.757143 2.460010 1.490436 2.551662 12 H 3.414472 3.906374 3.427781 2.158835 1.088484 13 H 2.157712 3.415108 3.883527 3.399142 2.158657 14 H 4.827553 4.441045 3.224913 2.160950 2.888785 15 H 4.203797 2.889061 2.161101 3.225080 4.441258 16 H 4.827550 4.441036 3.224902 2.160949 2.888793 17 S 4.969209 3.969638 2.604794 2.604811 3.969594 18 O 5.833134 4.828229 3.544781 3.544761 4.828128 19 O 5.833164 4.828254 3.544799 3.544779 4.828152 6 7 8 9 10 6 C 0.000000 7 H 4.827822 0.000000 8 H 2.157725 4.976615 0.000000 9 H 3.414482 2.869169 2.486758 0.000000 10 C 4.281198 1.109882 4.704610 2.802398 0.000000 11 C 3.815800 3.482699 5.370197 4.618759 2.698825 12 H 2.164914 5.329144 4.312506 4.994872 4.618778 13 H 1.089409 5.899283 2.485265 4.312490 5.370335 14 H 4.203515 4.400728 5.899022 5.329016 3.482629 15 H 4.827825 1.750100 4.976608 2.869153 1.109881 16 H 4.203518 4.037698 5.899018 5.329004 3.482612 17 S 4.969199 2.427956 5.993643 4.477667 1.779500 18 O 5.833100 3.417206 6.829688 5.254645 2.639357 19 O 5.833129 2.705250 6.829718 5.254667 2.639357 11 12 13 14 15 11 C 0.000000 12 H 2.802149 0.000000 13 H 4.704420 2.486797 0.000000 14 H 1.109891 2.868845 4.976313 0.000000 15 H 3.482716 5.329156 5.899286 4.037742 0.000000 16 H 1.109891 2.868861 4.976319 1.750310 4.400727 17 S 1.779565 4.477542 5.993614 2.427982 2.427956 18 O 2.639341 5.254425 6.829622 2.705148 2.705252 19 O 2.639340 5.254448 6.829653 3.417187 3.417194 16 17 18 19 16 H 0.000000 17 S 2.427982 0.000000 18 O 3.417200 1.446454 0.000000 19 O 2.705144 1.446454 2.490643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112440 0.697872 0.000003 2 6 0 -1.903668 1.408949 -0.000001 3 6 0 -0.698740 0.709665 -0.000006 4 6 0 -0.698768 -0.709586 -0.000006 5 6 0 -1.903605 -1.408951 0.000000 6 6 0 -3.112416 -0.697923 0.000004 7 1 0 0.781270 2.018935 -0.875071 8 1 0 -4.055902 1.242595 0.000007 9 1 0 -1.908973 2.497450 -0.000001 10 6 0 0.647495 1.349447 -0.000013 11 6 0 0.647362 -1.349378 -0.000013 12 1 0 -1.908814 -2.497422 -0.000001 13 1 0 -4.055848 -1.242670 0.000007 14 1 0 0.781041 -2.018785 0.875134 15 1 0 0.781270 2.018957 0.875029 16 1 0 0.781040 -2.018763 -0.875177 17 16 0 1.807524 0.000020 0.000003 18 8 0 2.543308 -0.000075 1.245335 19 8 0 2.543342 -0.000075 -1.245308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277367 0.6757845 0.5999431 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9514595317 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 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) = -0.101645122164 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9971 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 0.000018157 0.000035052 -0.000000065 2 6 -0.000011350 -0.000065059 0.000000209 3 6 -0.000015977 0.000041436 -0.000000042 4 6 0.000052535 -0.000068970 -0.000000036 5 6 -0.000097642 -0.000014048 0.000000249 6 6 0.000043806 0.000001890 -0.000000124 7 1 -0.000000208 -0.000012132 0.000033450 8 1 -0.000004925 0.000012287 0.000000005 9 1 -0.000029374 0.000031421 -0.000000056 10 6 0.000036410 0.000008862 -0.000000038 11 6 0.000076094 0.000055219 0.000000002 12 1 0.000000843 -0.000029941 -0.000000076 13 1 0.000001123 -0.000009762 0.000000009 14 1 -0.000004729 0.000019230 -0.000019507 15 1 -0.000000279 -0.000012106 -0.000033471 16 1 -0.000004702 0.000019265 0.000019437 17 16 -0.000000806 0.000036465 0.000000042 18 8 -0.000029457 -0.000024516 -0.000006942 19 8 -0.000029520 -0.000024593 0.000006952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097642 RMS 0.000029252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083700 RMS 0.000018452 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.44D-06 DEPred=-1.29D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-03 DXNew= 1.4270D+00 1.3313D-02 Trust test= 1.11D+00 RLast= 4.44D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01234 0.01435 0.01517 0.01997 0.02002 Eigenvalues --- 0.02122 0.02152 0.02194 0.02283 0.02720 Eigenvalues --- 0.04486 0.05758 0.05905 0.07143 0.07415 Eigenvalues --- 0.07730 0.08524 0.08690 0.09688 0.11020 Eigenvalues --- 0.11427 0.14472 0.15708 0.16000 0.16008 Eigenvalues --- 0.16140 0.22000 0.22227 0.22725 0.24010 Eigenvalues --- 0.24559 0.26069 0.32350 0.33657 0.33683 Eigenvalues --- 0.33819 0.33972 0.34278 0.36892 0.37230 Eigenvalues --- 0.37230 0.38499 0.40277 0.42633 0.44555 Eigenvalues --- 0.48010 0.48492 0.52482 0.67377 0.74759 Eigenvalues --- 1.22235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.69114519D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08379 -0.06344 -0.06341 0.04307 Iteration 1 RMS(Cart)= 0.00011431 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65018 -0.00004 -0.00008 0.00000 -0.00008 2.65010 R2 2.63767 -0.00005 -0.00003 -0.00007 -0.00009 2.63758 R3 2.05871 -0.00001 -0.00004 0.00002 -0.00002 2.05869 R4 2.63266 0.00003 0.00002 0.00003 0.00005 2.63271 R5 2.05699 -0.00004 -0.00001 -0.00012 -0.00013 2.05686 R6 2.68200 -0.00001 0.00006 -0.00011 -0.00005 2.68195 R7 2.81669 0.00001 -0.00003 0.00007 0.00004 2.81673 R8 2.63259 0.00007 -0.00002 0.00019 0.00017 2.63276 R9 2.81652 0.00008 0.00012 0.00010 0.00022 2.81674 R10 2.65019 -0.00004 -0.00009 0.00001 -0.00009 2.65011 R11 2.05694 -0.00003 -0.00004 -0.00004 -0.00008 2.05685 R12 2.05868 0.00000 -0.00005 0.00005 0.00000 2.05868 R13 2.09737 0.00003 0.00009 0.00002 0.00012 2.09749 R14 2.09737 0.00003 0.00009 0.00002 0.00012 2.09749 R15 3.36277 0.00000 -0.00014 0.00010 -0.00004 3.36273 R16 2.09739 0.00003 0.00013 -0.00003 0.00010 2.09749 R17 2.09739 0.00003 0.00013 -0.00003 0.00010 2.09749 R18 3.36289 -0.00003 -0.00010 0.00001 -0.00009 3.36280 R19 2.73340 -0.00001 -0.00003 -0.00001 -0.00005 2.73335 R20 2.73340 -0.00001 -0.00003 -0.00001 -0.00005 2.73335 A1 2.10252 0.00002 0.00003 0.00001 0.00004 2.10257 A2 2.08624 0.00000 0.00003 0.00004 0.00007 2.08630 A3 2.09442 -0.00002 -0.00006 -0.00005 -0.00011 2.09431 A4 2.08400 0.00000 -0.00008 0.00004 -0.00004 2.08396 A5 2.09767 -0.00001 0.00002 -0.00005 -0.00003 2.09764 A6 2.10152 0.00001 0.00006 0.00001 0.00007 2.10158 A7 2.09662 0.00000 0.00005 -0.00001 0.00004 2.09666 A8 2.17210 -0.00001 -0.00003 -0.00004 -0.00007 2.17203 A9 2.01446 0.00001 -0.00002 0.00005 0.00004 2.01449 A10 2.09675 -0.00003 -0.00003 -0.00004 -0.00006 2.09668 A11 2.01446 0.00001 -0.00001 0.00003 0.00003 2.01448 A12 2.17198 0.00002 0.00004 0.00000 0.00004 2.17202 A13 2.08396 0.00000 -0.00003 0.00002 -0.00002 2.08394 A14 2.10151 0.00002 0.00001 0.00007 0.00008 2.10160 A15 2.09771 -0.00001 0.00002 -0.00009 -0.00007 2.09764 A16 2.10251 0.00002 0.00006 -0.00002 0.00004 2.10255 A17 2.09442 -0.00002 -0.00007 -0.00003 -0.00010 2.09432 A18 2.08625 0.00000 0.00001 0.00005 0.00006 2.08631 A19 1.94742 0.00000 -0.00013 0.00005 -0.00009 1.94733 A20 1.94742 0.00000 -0.00013 0.00005 -0.00009 1.94733 A21 1.83722 -0.00002 -0.00001 -0.00008 -0.00008 1.83714 A22 1.81646 0.00000 0.00006 0.00010 0.00016 1.81662 A23 1.95936 0.00001 0.00011 -0.00006 0.00005 1.95941 A24 1.95936 0.00001 0.00011 -0.00006 0.00005 1.95941 A25 1.94731 0.00001 -0.00008 0.00007 -0.00001 1.94730 A26 1.94731 0.00001 -0.00008 0.00007 -0.00001 1.94729 A27 1.83725 -0.00004 -0.00007 -0.00006 -0.00013 1.83712 A28 1.81675 -0.00001 0.00000 0.00001 0.00000 1.81675 A29 1.95931 0.00001 0.00012 -0.00004 0.00008 1.95939 A30 1.95930 0.00001 0.00012 -0.00004 0.00008 1.95939 A31 1.72139 0.00004 0.00010 0.00005 0.00015 1.72154 A32 1.90886 -0.00002 -0.00010 -0.00006 -0.00016 1.90870 A33 1.90886 -0.00002 -0.00010 -0.00006 -0.00016 1.90870 A34 1.90878 -0.00001 -0.00004 -0.00005 -0.00009 1.90869 A35 1.90878 -0.00001 -0.00004 -0.00005 -0.00009 1.90869 A36 2.07426 0.00003 0.00016 0.00015 0.00032 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01191 0.00000 0.00005 -0.00009 -0.00004 -1.01196 D18 1.01189 0.00000 -0.00005 0.00009 0.00004 1.01193 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D20 2.12968 0.00000 0.00005 -0.00009 -0.00004 2.12964 D21 -2.12971 0.00000 -0.00005 0.00009 0.00004 -2.12966 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.12960 0.00000 0.00005 -0.00005 0.00001 2.12960 D28 -2.12957 0.00000 -0.00005 0.00004 -0.00001 -2.12958 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -1.01200 0.00000 0.00005 -0.00005 0.00001 -1.01199 D31 1.01202 0.00000 -0.00005 0.00004 -0.00001 1.01201 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99197 0.00001 0.00003 0.00005 0.00008 -1.99189 D39 1.99201 -0.00001 -0.00003 -0.00005 -0.00009 1.99192 D40 -2.12193 0.00001 0.00011 0.00003 0.00013 -2.12179 D41 2.16927 0.00001 0.00014 0.00008 0.00022 2.16949 D42 -0.12994 0.00000 0.00007 -0.00003 0.00005 -0.12989 D43 2.12196 -0.00001 -0.00011 -0.00003 -0.00013 2.12183 D44 0.12997 0.00000 -0.00007 0.00003 -0.00005 0.12993 D45 -2.16923 -0.00001 -0.00014 -0.00008 -0.00022 -2.16945 D46 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D47 1.99203 -0.00001 -0.00008 -0.00006 -0.00014 1.99190 D48 -1.99207 0.00001 0.00008 0.00006 0.00014 -1.99193 D49 -2.12182 0.00000 0.00008 -0.00002 0.00006 -2.12176 D50 -0.12977 -0.00001 0.00000 -0.00008 -0.00008 -0.12985 D51 2.16932 0.00001 0.00015 0.00004 0.00019 2.16951 D52 2.12178 0.00000 -0.00008 0.00002 -0.00005 2.12172 D53 -2.16936 -0.00001 -0.00015 -0.00004 -0.00019 -2.16955 D54 0.12973 0.00001 0.00000 0.00008 0.00008 0.12981 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-6.582129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.1099 -DE/DX = 0.0 ! ! R15 R(10,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(11,17) 1.7796 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4658 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5326 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4044 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1875 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4081 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1277 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4523 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.42 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1348 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4198 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4454 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4022 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4078 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.19 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4652 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0016 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5332 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5789 -DE/DX = 0.0 ! ! A20 A(3,10,15) 111.579 -DE/DX = 0.0 ! ! A21 A(3,10,17) 105.265 -DE/DX = 0.0 ! ! A22 A(7,10,15) 104.0757 -DE/DX = 0.0 ! ! A23 A(7,10,17) 112.2629 -DE/DX = 0.0 ! ! A24 A(15,10,17) 112.263 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5726 -DE/DX = 0.0 ! ! A26 A(4,11,16) 111.5725 -DE/DX = 0.0 ! ! A27 A(4,11,17) 105.2668 -DE/DX = 0.0 ! ! A28 A(14,11,16) 104.0922 -DE/DX = 0.0 ! ! A29 A(14,11,17) 112.2599 -DE/DX = 0.0 ! ! A30 A(16,11,17) 112.2599 -DE/DX = 0.0 ! ! A31 A(10,17,11) 98.6284 -DE/DX = 0.0 ! ! A32 A(10,17,18) 109.3695 -DE/DX = 0.0 ! ! A33 A(10,17,19) 109.3695 -DE/DX = 0.0 ! ! A34 A(11,17,18) 109.365 -DE/DX = 0.0 ! ! A35 A(11,17,19) 109.365 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0001 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9784 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 57.9769 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 179.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0216 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -122.0231 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -0.0007 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0001 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 122.017 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -122.0153 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 0.0007 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -57.9831 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 57.9846 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -179.9993 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0001 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0001 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) 0.001 -DE/DX = 0.0 ! ! D38 D(3,10,17,18) -114.1316 -DE/DX = 0.0 ! ! D39 D(3,10,17,19) 114.1335 -DE/DX = 0.0 ! ! D40 D(7,10,17,11) -121.5774 -DE/DX = 0.0 ! ! D41 D(7,10,17,18) 124.29 -DE/DX = 0.0 ! ! D42 D(7,10,17,19) -7.4448 -DE/DX = 0.0 ! ! D43 D(15,10,17,11) 121.5795 -DE/DX = 0.0 ! ! D44 D(15,10,17,18) 7.4469 -DE/DX = 0.0 ! ! D45 D(15,10,17,19) -124.288 -DE/DX = 0.0 ! ! D46 D(4,11,17,10) -0.001 -DE/DX = 0.0 ! ! D47 D(4,11,17,18) 114.1351 -DE/DX = 0.0 ! ! D48 D(4,11,17,19) -114.1371 -DE/DX = 0.0 ! ! D49 D(14,11,17,10) -121.5711 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -7.435 -DE/DX = 0.0 ! ! D51 D(14,11,17,19) 124.2928 -DE/DX = 0.0 ! ! D52 D(16,11,17,10) 121.5689 -DE/DX = 0.0 ! ! D53 D(16,11,17,18) -124.295 -DE/DX = 0.0 ! ! D54 D(16,11,17,19) 7.4328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.805836 -0.449217 0.172001 2 6 0 -6.403470 -0.460638 0.171814 3 6 0 -5.709617 0.747425 0.171938 4 6 0 -6.419270 1.976517 0.172249 5 6 0 -7.812372 1.979762 0.172431 6 6 0 -8.503716 0.759587 0.172307 7 1 0 -3.773137 0.353421 1.046673 8 1 0 -8.350534 -1.392694 0.171906 9 1 0 -5.863811 -1.405959 0.171577 10 6 0 -4.223853 0.866479 0.171765 11 6 0 -5.573387 3.203660 0.172356 12 1 0 -8.361121 2.919800 0.172670 13 1 0 -9.593125 0.759632 0.172450 14 1 0 -5.792441 3.850376 -0.702647 15 1 0 -3.773362 0.353709 -0.703427 16 1 0 -5.792194 3.850050 1.047663 17 16 0 -3.893956 2.615132 0.172011 18 8 0 -3.256965 2.983326 -1.073342 19 8 0 -3.256600 2.982908 1.417301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402412 0.000000 3 C 2.413729 1.393144 0.000000 4 C 2.794056 2.437206 1.419251 0.000000 5 C 2.428988 2.817900 2.437259 1.393106 0.000000 6 C 1.395795 2.428988 2.794126 2.413677 1.402421 7 H 4.203800 2.889069 2.161101 3.225070 4.441250 8 H 1.089423 2.158653 3.399198 3.883472 3.415124 9 H 2.164905 1.088514 2.158897 3.427780 3.906404 10 C 3.815974 2.551856 1.490526 2.460089 3.757242 11 C 4.281045 3.757143 2.460010 1.490436 2.551662 12 H 3.414472 3.906374 3.427781 2.158835 1.088484 13 H 2.157712 3.415108 3.883527 3.399142 2.158657 14 H 4.827553 4.441045 3.224913 2.160950 2.888785 15 H 4.203797 2.889061 2.161101 3.225080 4.441258 16 H 4.827550 4.441036 3.224902 2.160949 2.888793 17 S 4.969209 3.969638 2.604794 2.604811 3.969594 18 O 5.833134 4.828229 3.544781 3.544761 4.828128 19 O 5.833164 4.828254 3.544799 3.544779 4.828152 6 7 8 9 10 6 C 0.000000 7 H 4.827822 0.000000 8 H 2.157725 4.976615 0.000000 9 H 3.414482 2.869169 2.486758 0.000000 10 C 4.281198 1.109882 4.704610 2.802398 0.000000 11 C 3.815800 3.482699 5.370197 4.618759 2.698825 12 H 2.164914 5.329144 4.312506 4.994872 4.618778 13 H 1.089409 5.899283 2.485265 4.312490 5.370335 14 H 4.203515 4.400728 5.899022 5.329016 3.482629 15 H 4.827825 1.750100 4.976608 2.869153 1.109881 16 H 4.203518 4.037698 5.899018 5.329004 3.482612 17 S 4.969199 2.427956 5.993643 4.477667 1.779500 18 O 5.833100 3.417206 6.829688 5.254645 2.639357 19 O 5.833129 2.705250 6.829718 5.254667 2.639357 11 12 13 14 15 11 C 0.000000 12 H 2.802149 0.000000 13 H 4.704420 2.486797 0.000000 14 H 1.109891 2.868845 4.976313 0.000000 15 H 3.482716 5.329156 5.899286 4.037742 0.000000 16 H 1.109891 2.868861 4.976319 1.750310 4.400727 17 S 1.779565 4.477542 5.993614 2.427982 2.427956 18 O 2.639341 5.254425 6.829622 2.705148 2.705252 19 O 2.639340 5.254448 6.829653 3.417187 3.417194 16 17 18 19 16 H 0.000000 17 S 2.427982 0.000000 18 O 3.417200 1.446454 0.000000 19 O 2.705144 1.446454 2.490643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112440 0.697872 0.000003 2 6 0 -1.903668 1.408949 -0.000001 3 6 0 -0.698740 0.709665 -0.000006 4 6 0 -0.698768 -0.709586 -0.000006 5 6 0 -1.903605 -1.408951 0.000000 6 6 0 -3.112416 -0.697923 0.000004 7 1 0 0.781270 2.018935 -0.875071 8 1 0 -4.055902 1.242595 0.000007 9 1 0 -1.908973 2.497450 -0.000001 10 6 0 0.647495 1.349447 -0.000013 11 6 0 0.647362 -1.349378 -0.000013 12 1 0 -1.908814 -2.497422 -0.000001 13 1 0 -4.055848 -1.242670 0.000007 14 1 0 0.781041 -2.018785 0.875134 15 1 0 0.781270 2.018957 0.875029 16 1 0 0.781040 -2.018763 -0.875177 17 16 0 1.807524 0.000020 0.000003 18 8 0 2.543308 -0.000075 1.245335 19 8 0 2.543342 -0.000075 -1.245308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277367 0.6757845 0.5999431 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04466 -1.03177 -0.99818 Alpha occ. eigenvalues -- -0.91464 -0.89283 -0.79310 -0.76060 -0.72279 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52356 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47609 -0.45928 -0.43303 -0.42815 Alpha occ. eigenvalues -- -0.42111 -0.40655 -0.37287 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07691 0.09669 Alpha virt. eigenvalues -- 0.10707 0.12246 0.13354 0.13877 0.14558 Alpha virt. eigenvalues -- 0.15940 0.16282 0.16477 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17724 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21150 0.21494 0.32220 0.32729 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137205 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169708 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137172 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772879 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848853 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797135 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842463 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.848858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772878 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772879 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772878 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555584 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924176 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924176 Mulliken charges: 1 1 C -0.137205 2 C -0.169685 3 C 0.043060 4 C 0.043077 5 C -0.169708 6 C -0.137172 7 H 0.227121 8 H 0.151147 9 H 0.157533 10 C -0.797135 11 C -0.797140 12 H 0.157537 13 H 0.151142 14 H 0.227122 15 H 0.227121 16 H 0.227122 17 S 2.444416 18 O -0.924176 19 O -0.924176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013942 2 C -0.012152 3 C 0.043060 4 C 0.043077 5 C -0.012171 6 C 0.013969 10 C -0.342893 11 C -0.342895 17 S 2.444416 18 O -0.924176 19 O -0.924176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5834 Y= 0.0013 Z= -0.0001 Tot= 5.5834 N-N= 3.409514595317D+02 E-N=-6.097447655334D+02 KE=-3.445631324904D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|MK2815|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-7.8058358229,-0.4492174362,0.1720011325|C,-6.403 4700438,-0.4606383782,0.1718141189|C,-5.7096170763,0.7474251951,0.1719 38036|C,-6.4192701305,1.9765165634,0.1722486929|C,-7.8123719632,1.9797 619514,0.1724309933|C,-8.5037164861,0.759586571,0.1723068407|H,-3.7731 369103,0.3534207437,1.0466725338|H,-8.3505339175,-1.3926936269,0.17190 58978|H,-5.8638112823,-1.4059586496,0.1715766068|C,-4.2238530736,0.866 4792961,0.1717651314|C,-5.5733869966,3.2036600945,0.1723564303|H,-8.36 11211317,2.9197995681,0.1726701439|H,-9.5931253024,0.7596322516,0.1724 500661|H,-5.7924412311,3.8503756911,-0.7026473469|H,-3.7733622745,0.35 37088704,-0.7034271182|H,-5.7921944366,3.850049803,1.047663043|S,-3.89 39563476,2.6151322748,0.1720108352|O,-3.2569654401,2.9833262117,-1.073 3420322|O,-3.2566004429,2.9829076552,1.4173008147||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.1016451|RMSD=9.902e-009|RMSF=2.925e-005|Dipole=- 1.9021417,-1.0987793,0.000095|PG=C01 [X(C8H8O2S1)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 22:07:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.8058358229,-0.4492174362,0.1720011325 C,0,-6.4034700438,-0.4606383782,0.1718141189 C,0,-5.7096170763,0.7474251951,0.171938036 C,0,-6.4192701305,1.9765165634,0.1722486929 C,0,-7.8123719632,1.9797619514,0.1724309933 C,0,-8.5037164861,0.759586571,0.1723068407 H,0,-3.7731369103,0.3534207437,1.0466725338 H,0,-8.3505339175,-1.3926936269,0.1719058978 H,0,-5.8638112823,-1.4059586496,0.1715766068 C,0,-4.2238530736,0.8664792961,0.1717651314 C,0,-5.5733869966,3.2036600945,0.1723564303 H,0,-8.3611211317,2.9197995681,0.1726701439 H,0,-9.5931253024,0.7596322516,0.1724500661 H,0,-5.7924412311,3.8503756911,-0.7026473469 H,0,-3.7733622745,0.3537088704,-0.7034271182 H,0,-5.7921944366,3.850049803,1.047663043 S,0,-3.8939563476,2.6151322748,0.1720108352 O,0,-3.2569654401,2.9833262117,-1.0733420322 O,0,-3.2566004429,2.9829076552,1.4173008147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.7796 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4658 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5326 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4044 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1875 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4081 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1277 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4523 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.42 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1348 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4198 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4454 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4022 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4078 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.19 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4652 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0016 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5332 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5789 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 111.579 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 105.265 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 104.0757 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 112.2629 calculate D2E/DX2 analytically ! ! A24 A(15,10,17) 112.263 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.5726 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 111.5725 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 105.2668 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 104.0922 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 112.2599 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 112.2599 calculate D2E/DX2 analytically ! ! A31 A(10,17,11) 98.6284 calculate D2E/DX2 analytically ! ! A32 A(10,17,18) 109.3695 calculate D2E/DX2 analytically ! ! A33 A(10,17,19) 109.3695 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 109.365 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 109.365 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8464 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -57.9784 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 57.9769 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 179.9993 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 122.0216 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -122.0231 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -0.0007 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 122.017 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -122.0153 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 0.0007 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -57.9831 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 57.9846 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -179.9993 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,11) 0.001 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,18) -114.1316 calculate D2E/DX2 analytically ! ! D39 D(3,10,17,19) 114.1335 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,11) -121.5774 calculate D2E/DX2 analytically ! ! D41 D(7,10,17,18) 124.29 calculate D2E/DX2 analytically ! ! D42 D(7,10,17,19) -7.4448 calculate D2E/DX2 analytically ! ! D43 D(15,10,17,11) 121.5795 calculate D2E/DX2 analytically ! ! D44 D(15,10,17,18) 7.4469 calculate D2E/DX2 analytically ! ! D45 D(15,10,17,19) -124.288 calculate D2E/DX2 analytically ! ! D46 D(4,11,17,10) -0.001 calculate D2E/DX2 analytically ! ! D47 D(4,11,17,18) 114.1351 calculate D2E/DX2 analytically ! ! D48 D(4,11,17,19) -114.1371 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,10) -121.5711 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,18) -7.435 calculate D2E/DX2 analytically ! ! D51 D(14,11,17,19) 124.2928 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,10) 121.5689 calculate D2E/DX2 analytically ! ! D53 D(16,11,17,18) -124.295 calculate D2E/DX2 analytically ! ! D54 D(16,11,17,19) 7.4328 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 -7.805836 -0.449217 0.172001 2 6 0 -6.403470 -0.460638 0.171814 3 6 0 -5.709617 0.747425 0.171938 4 6 0 -6.419270 1.976517 0.172249 5 6 0 -7.812372 1.979762 0.172431 6 6 0 -8.503716 0.759587 0.172307 7 1 0 -3.773137 0.353421 1.046673 8 1 0 -8.350534 -1.392694 0.171906 9 1 0 -5.863811 -1.405959 0.171577 10 6 0 -4.223853 0.866479 0.171765 11 6 0 -5.573387 3.203660 0.172356 12 1 0 -8.361121 2.919800 0.172670 13 1 0 -9.593125 0.759632 0.172450 14 1 0 -5.792441 3.850376 -0.702647 15 1 0 -3.773362 0.353709 -0.703427 16 1 0 -5.792194 3.850050 1.047663 17 16 0 -3.893956 2.615132 0.172011 18 8 0 -3.256965 2.983326 -1.073342 19 8 0 -3.256600 2.982908 1.417301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402412 0.000000 3 C 2.413729 1.393144 0.000000 4 C 2.794056 2.437206 1.419251 0.000000 5 C 2.428988 2.817900 2.437259 1.393106 0.000000 6 C 1.395795 2.428988 2.794126 2.413677 1.402421 7 H 4.203800 2.889069 2.161101 3.225070 4.441250 8 H 1.089423 2.158653 3.399198 3.883472 3.415124 9 H 2.164905 1.088514 2.158897 3.427780 3.906404 10 C 3.815974 2.551856 1.490526 2.460089 3.757242 11 C 4.281045 3.757143 2.460010 1.490436 2.551662 12 H 3.414472 3.906374 3.427781 2.158835 1.088484 13 H 2.157712 3.415108 3.883527 3.399142 2.158657 14 H 4.827553 4.441045 3.224913 2.160950 2.888785 15 H 4.203797 2.889061 2.161101 3.225080 4.441258 16 H 4.827550 4.441036 3.224902 2.160949 2.888793 17 S 4.969209 3.969638 2.604794 2.604811 3.969594 18 O 5.833134 4.828229 3.544781 3.544761 4.828128 19 O 5.833164 4.828254 3.544799 3.544779 4.828152 6 7 8 9 10 6 C 0.000000 7 H 4.827822 0.000000 8 H 2.157725 4.976615 0.000000 9 H 3.414482 2.869169 2.486758 0.000000 10 C 4.281198 1.109882 4.704610 2.802398 0.000000 11 C 3.815800 3.482699 5.370197 4.618759 2.698825 12 H 2.164914 5.329144 4.312506 4.994872 4.618778 13 H 1.089409 5.899283 2.485265 4.312490 5.370335 14 H 4.203515 4.400728 5.899022 5.329016 3.482629 15 H 4.827825 1.750100 4.976608 2.869153 1.109881 16 H 4.203518 4.037698 5.899018 5.329004 3.482612 17 S 4.969199 2.427956 5.993643 4.477667 1.779500 18 O 5.833100 3.417206 6.829688 5.254645 2.639357 19 O 5.833129 2.705250 6.829718 5.254667 2.639357 11 12 13 14 15 11 C 0.000000 12 H 2.802149 0.000000 13 H 4.704420 2.486797 0.000000 14 H 1.109891 2.868845 4.976313 0.000000 15 H 3.482716 5.329156 5.899286 4.037742 0.000000 16 H 1.109891 2.868861 4.976319 1.750310 4.400727 17 S 1.779565 4.477542 5.993614 2.427982 2.427956 18 O 2.639341 5.254425 6.829622 2.705148 2.705252 19 O 2.639340 5.254448 6.829653 3.417187 3.417194 16 17 18 19 16 H 0.000000 17 S 2.427982 0.000000 18 O 3.417200 1.446454 0.000000 19 O 2.705144 1.446454 2.490643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112440 0.697872 0.000003 2 6 0 -1.903668 1.408949 -0.000001 3 6 0 -0.698740 0.709665 -0.000006 4 6 0 -0.698768 -0.709586 -0.000006 5 6 0 -1.903605 -1.408951 0.000000 6 6 0 -3.112416 -0.697923 0.000004 7 1 0 0.781270 2.018935 -0.875071 8 1 0 -4.055902 1.242595 0.000007 9 1 0 -1.908973 2.497450 -0.000001 10 6 0 0.647495 1.349447 -0.000013 11 6 0 0.647362 -1.349378 -0.000013 12 1 0 -1.908814 -2.497422 -0.000001 13 1 0 -4.055848 -1.242670 0.000007 14 1 0 0.781041 -2.018785 0.875134 15 1 0 0.781270 2.018957 0.875029 16 1 0 0.781040 -2.018763 -0.875177 17 16 0 1.807524 0.000020 0.000003 18 8 0 2.543308 -0.000075 1.245335 19 8 0 2.543342 -0.000075 -1.245308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277367 0.6757845 0.5999431 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9514595317 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\endoCHprod\A1.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) = -0.101645122163 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04466 -1.03177 -0.99818 Alpha occ. eigenvalues -- -0.91464 -0.89283 -0.79310 -0.76060 -0.72279 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52356 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47609 -0.45928 -0.43303 -0.42815 Alpha occ. eigenvalues -- -0.42111 -0.40655 -0.37287 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02408 0.07691 0.09669 Alpha virt. eigenvalues -- 0.10707 0.12246 0.13354 0.13877 0.14558 Alpha virt. eigenvalues -- 0.15940 0.16282 0.16477 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17724 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21150 0.21494 0.32220 0.32729 Alpha virt. eigenvalues -- 0.32959 0.34534 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137205 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169708 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137172 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772879 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848853 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797135 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842463 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.848858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772878 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772879 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772878 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555584 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924176 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924176 Mulliken charges: 1 1 C -0.137205 2 C -0.169686 3 C 0.043060 4 C 0.043077 5 C -0.169708 6 C -0.137172 7 H 0.227121 8 H 0.151147 9 H 0.157533 10 C -0.797135 11 C -0.797140 12 H 0.157537 13 H 0.151142 14 H 0.227122 15 H 0.227121 16 H 0.227122 17 S 2.444416 18 O -0.924176 19 O -0.924176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013942 2 C -0.012152 3 C 0.043060 4 C 0.043077 5 C -0.012171 6 C 0.013969 10 C -0.342893 11 C -0.342895 17 S 2.444416 18 O -0.924176 19 O -0.924176 APT charges: 1 1 C -0.187394 2 C -0.190065 3 C 0.135154 4 C 0.135196 5 C -0.190135 6 C -0.187312 7 H 0.271849 8 H 0.190323 9 H 0.187810 10 C -1.152689 11 C -1.152638 12 H 0.187820 13 H 0.190319 14 H 0.271833 15 H 0.271850 16 H 0.271833 17 S 3.461580 18 O -1.257623 19 O -1.257625 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002929 2 C -0.002256 3 C 0.135154 4 C 0.135196 5 C -0.002315 6 C 0.003006 10 C -0.608990 11 C -0.608972 17 S 3.461580 18 O -1.257623 19 O -1.257625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5834 Y= 0.0013 Z= -0.0001 Tot= 5.5834 N-N= 3.409514595317D+02 E-N=-6.097447655074D+02 KE=-3.445631325720D+01 Exact polarizability: 112.862 0.001 89.451 0.000 0.000 42.427 Approx polarizability: 83.522 0.001 79.038 0.000 0.000 32.951 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 --- -3.3108 -1.6370 -0.1193 -0.0094 0.2706 1.4047 Low frequencies --- 51.5014 127.8012 230.4067 Diagonal vibrational polarizability: 47.8142861 41.0234503 109.1588866 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5011 127.8010 230.4067 Red. masses -- 5.0415 3.8434 3.5001 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7887 0.0000 12.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 15 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 16 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.2275 298.7815 299.2883 Red. masses -- 3.2578 10.8260 5.8774 Frc consts -- 0.1330 0.5694 0.3102 IR Inten -- 0.0000 13.0980 20.9334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 6 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 7 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 10 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 11 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 12 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 13 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 16 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 19 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.7625 403.9424 450.0033 Red. masses -- 2.6829 2.5591 6.7338 Frc consts -- 0.1667 0.2460 0.8034 IR Inten -- 7.9682 14.2512 151.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 7 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 16 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 455.0099 495.9137 535.2049 Red. masses -- 2.3526 12.6016 6.0898 Frc consts -- 0.2870 1.8260 1.0278 IR Inten -- 0.0000 151.6412 0.4624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 7 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 8 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 11 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 14 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 16 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9413 637.9019 796.6133 Red. masses -- 6.5187 2.5558 1.1837 Frc consts -- 1.3231 0.6128 0.4426 IR Inten -- 23.0037 0.0000 43.6441 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 8 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 17 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.8884 824.6253 850.0426 Red. masses -- 4.5351 5.8595 6.3763 Frc consts -- 1.7011 2.3476 2.7146 IR Inten -- 38.4119 12.0841 198.6332 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 2 6 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 5 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 6 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 7 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 8 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 9 1 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 11 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 12 1 -0.03 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 14 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 15 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 16 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 17 16 0.12 0.00 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 18 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.5772 885.1019 900.0731 Red. masses -- 1.4884 2.9394 1.8415 Frc consts -- 0.6707 1.3567 0.8790 IR Inten -- 0.0000 11.7587 61.8306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 8 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 14 1 0.07 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 15 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 16 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 17 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2598 956.5509 983.6579 Red. masses -- 1.4421 1.4833 1.6449 Frc consts -- 0.7086 0.7996 0.9377 IR Inten -- 0.0000 1.9507 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.15 7 1 -0.16 0.21 0.09 -0.17 0.09 0.03 0.07 -0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.48 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.48 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 1 -0.16 -0.21 -0.09 0.17 0.09 0.03 0.07 0.02 0.00 15 1 0.16 -0.21 0.09 0.17 -0.09 0.03 -0.07 0.02 0.00 16 1 0.16 0.21 -0.09 -0.17 -0.09 0.03 -0.07 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.5092 1035.9992 1052.3345 Red. masses -- 15.6076 1.2138 1.1910 Frc consts -- 9.7275 0.7676 0.7771 IR Inten -- 438.5884 93.2326 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 5 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.11 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 8 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 11 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 15 1 0.11 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 16 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 17 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.3760 1136.8937 1146.4687 Red. masses -- 3.4513 1.4859 1.5235 Frc consts -- 2.3559 1.1316 1.1798 IR Inten -- 76.8231 16.3247 7.6942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 2 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 3 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 5 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 6 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 8 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 9 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 11 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 14 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 15 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 17 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.6378 1204.1344 1209.0016 Red. masses -- 6.3963 1.1302 1.1622 Frc consts -- 5.2976 0.9655 1.0009 IR Inten -- 627.7030 131.1685 29.7100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 1 -0.33 0.26 0.09 -0.18 0.34 0.26 -0.19 0.34 0.27 8 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.15 0.00 9 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.11 0.01 0.00 10 6 0.00 0.00 -0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 11 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 12 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.11 -0.01 0.00 13 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.15 0.00 14 1 0.33 0.26 0.09 0.18 0.34 0.26 -0.19 -0.35 -0.27 15 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 -0.19 0.34 -0.27 16 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 -0.19 -0.35 0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.1904 1232.4238 1246.3626 Red. masses -- 1.1973 1.2293 1.3700 Frc consts -- 1.0485 1.1001 1.2539 IR Inten -- 55.6797 119.5599 292.2907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 2 6 -0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 3 6 -0.07 -0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 4 6 0.07 -0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 5 6 0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 6 6 -0.02 -0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 7 1 0.40 0.14 0.18 -0.14 -0.15 -0.16 0.39 0.09 0.15 8 1 0.14 0.22 0.00 0.25 0.44 0.00 0.20 0.26 0.00 9 1 0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 10 6 -0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 11 6 0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 12 1 -0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 13 1 -0.15 0.22 0.00 0.25 -0.44 0.00 0.21 -0.26 0.00 14 1 -0.39 0.14 0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 15 1 0.40 0.14 -0.18 -0.14 -0.15 0.16 0.39 0.09 -0.15 16 1 -0.39 0.14 -0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 17 16 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.2104 1288.6794 1374.4435 Red. masses -- 1.9391 1.5787 3.9635 Frc consts -- 1.8029 1.5447 4.4114 IR Inten -- 51.6611 0.2432 57.9975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 2 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 3 6 0.06 0.14 0.00 0.08 0.00 0.00 0.22 -0.01 0.00 4 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 5 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 6 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 8 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 11 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 14 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 15 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 16 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 17 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1498.2900 1519.2499 1642.0252 Red. masses -- 5.1516 5.5988 10.3444 Frc consts -- 6.8138 7.6138 16.4329 IR Inten -- 6.1997 78.4911 0.7607 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 0.00 2 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.08 -0.21 0.00 3 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 4 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 5 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 0.00 6 6 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 0.00 7 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 8 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 9 1 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 10 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 11 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 12 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 13 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 15 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 16 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.1900 2658.0093 2659.3132 Red. masses -- 11.3490 1.0841 1.0853 Frc consts -- 18.4299 4.5125 4.5223 IR Inten -- 2.6670 0.0324 326.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.37 8 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 11 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 12 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 15 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.37 16 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.2563 2745.6016 2747.1661 Red. masses -- 1.0499 1.0532 1.0690 Frc consts -- 4.6450 4.6778 4.7534 IR Inten -- 263.9030 23.7596 5.3337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 -0.06 -0.29 0.38 0.06 0.29 -0.38 -0.01 -0.05 0.07 8 1 0.06 -0.04 0.00 0.01 0.00 0.00 -0.55 0.32 0.00 9 1 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 10 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 11 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 1 -0.06 -0.29 -0.38 0.06 0.29 0.38 -0.01 -0.05 -0.07 16 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.7382 2758.1275 2767.4483 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7805 4.8057 4.8657 IR Inten -- 88.3751 332.6319 82.3462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 2 6 0.00 -0.03 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 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 7 1 0.01 0.05 -0.07 0.01 0.04 -0.05 0.01 0.06 -0.08 8 1 0.44 -0.26 0.00 -0.26 0.15 0.00 -0.41 0.24 0.00 9 1 0.00 0.47 0.00 0.00 0.63 0.00 0.00 0.49 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 14 1 0.01 -0.05 0.07 -0.01 0.04 -0.05 0.01 -0.06 0.08 15 1 0.01 0.05 0.07 0.01 0.04 0.05 0.01 0.06 0.08 16 1 0.01 -0.05 -0.07 -0.01 0.04 0.05 0.01 -0.06 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 713.975162670.586923008.18733 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12131 0.03243 0.02879 Rotational constants (GHZ): 2.52774 0.67578 0.59994 Zero-point vibrational energy 357594.6 (Joules/Mol) 85.46717 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.10 183.88 331.50 378.73 429.88 (Kelvin) 430.61 467.26 581.18 647.45 654.66 713.51 770.04 844.48 917.80 1146.15 1147.98 1186.45 1223.02 1258.32 1273.46 1295.00 1313.98 1376.26 1415.26 1479.79 1490.57 1514.07 1548.66 1635.73 1649.51 1705.87 1732.48 1739.48 1754.14 1773.18 1793.24 1807.40 1854.12 1977.52 2155.70 2185.86 2362.51 2388.64 3824.28 3826.15 3942.61 3950.30 3952.55 3962.01 3968.33 3981.74 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101641 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.736 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.342 Vibration 1 0.596 1.977 4.759 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.640 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.286 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177261D-46 -46.751386 -107.649044 Total V=0 0.787792D+16 15.896412 36.602841 Vib (Bot) 0.241522D-60 -60.617044 -139.575901 Vib (Bot) 1 0.401336D+01 0.603508 1.389630 Vib (Bot) 2 0.159605D+01 0.203047 0.467532 Vib (Bot) 3 0.854677D+00 -0.068198 -0.157031 Vib (Bot) 4 0.736708D+00 -0.132704 -0.305563 Vib (Bot) 5 0.636944D+00 -0.195899 -0.451074 Vib (Bot) 6 0.635684D+00 -0.196758 -0.453053 Vib (Bot) 7 0.577174D+00 -0.238693 -0.549611 Vib (Bot) 8 0.439965D+00 -0.356582 -0.821060 Vib (Bot) 9 0.381079D+00 -0.418985 -0.964748 Vib (Bot) 10 0.375350D+00 -0.425563 -0.979895 Vib (Bot) 11 0.332615D+00 -0.478058 -1.100770 Vib (Bot) 12 0.297367D+00 -0.526707 -1.212787 Vib (Bot) 13 0.257814D+00 -0.588694 -1.355518 Vib (V=0) 0.107338D+03 2.030754 4.675984 Vib (V=0) 1 0.454439D+01 0.657476 1.513893 Vib (V=0) 2 0.217254D+01 0.336967 0.775895 Vib (V=0) 3 0.149019D+01 0.173241 0.398903 Vib (V=0) 4 0.139036D+01 0.143127 0.329562 Vib (V=0) 5 0.130975D+01 0.117189 0.269837 Vib (V=0) 6 0.130876D+01 0.116860 0.269081 Vib (V=0) 7 0.126363D+01 0.101620 0.233988 Vib (V=0) 8 0.116601D+01 0.066702 0.153588 Vib (V=0) 9 0.112867D+01 0.052566 0.121037 Vib (V=0) 10 0.112521D+01 0.051234 0.117970 Vib (V=0) 11 0.110053D+01 0.041601 0.095789 Vib (V=0) 12 0.108175D+01 0.034125 0.078576 Vib (V=0) 13 0.106255D+01 0.026351 0.060676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857322D+06 5.933144 13.661568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018166 0.000035048 -0.000000064 2 6 -0.000011357 -0.000065064 0.000000208 3 6 -0.000015979 0.000041447 -0.000000041 4 6 0.000052544 -0.000068976 -0.000000036 5 6 -0.000097650 -0.000014053 0.000000249 6 6 0.000043806 0.000001899 -0.000000125 7 1 -0.000000207 -0.000012132 0.000033450 8 1 -0.000004925 0.000012287 0.000000005 9 1 -0.000029374 0.000031421 -0.000000056 10 6 0.000036410 0.000008860 -0.000000037 11 6 0.000076092 0.000055220 0.000000002 12 1 0.000000842 -0.000029941 -0.000000075 13 1 0.000001123 -0.000009762 0.000000009 14 1 -0.000004729 0.000019230 -0.000019507 15 1 -0.000000279 -0.000012105 -0.000033471 16 1 -0.000004702 0.000019265 0.000019438 17 16 -0.000000804 0.000036466 0.000000042 18 8 -0.000029457 -0.000024517 -0.000006943 19 8 -0.000029521 -0.000024592 0.000006953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097650 RMS 0.000029254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083701 RMS 0.000018453 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02617 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06202 0.06600 0.07700 0.07735 Eigenvalues --- 0.08942 0.09143 0.10737 0.10890 0.10959 Eigenvalues --- 0.10968 0.14917 0.15378 0.15466 0.16230 Eigenvalues --- 0.16736 0.21591 0.22425 0.24285 0.25036 Eigenvalues --- 0.25137 0.26291 0.26404 0.27465 0.28070 Eigenvalues --- 0.28310 0.28533 0.36972 0.39103 0.46341 Eigenvalues --- 0.46733 0.51615 0.52344 0.53751 0.54491 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 44.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012804 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65018 -0.00004 0.00000 -0.00014 -0.00014 2.65004 R2 2.63767 -0.00005 0.00000 0.00000 0.00000 2.63767 R3 2.05871 -0.00001 0.00000 -0.00001 -0.00001 2.05870 R4 2.63266 0.00003 0.00000 0.00014 0.00014 2.63280 R5 2.05699 -0.00004 0.00000 -0.00016 -0.00016 2.05683 R6 2.68200 -0.00001 0.00000 -0.00012 -0.00012 2.68187 R7 2.81669 0.00001 0.00000 0.00005 0.00005 2.81674 R8 2.63259 0.00007 0.00000 0.00021 0.00021 2.63280 R9 2.81652 0.00008 0.00000 0.00022 0.00022 2.81674 R10 2.65019 -0.00004 0.00000 -0.00015 -0.00015 2.65004 R11 2.05694 -0.00003 0.00000 -0.00011 -0.00011 2.05683 R12 2.05868 0.00000 0.00000 0.00002 0.00002 2.05870 R13 2.09737 0.00003 0.00000 0.00010 0.00010 2.09747 R14 2.09737 0.00003 0.00000 0.00010 0.00010 2.09747 R15 3.36277 0.00000 0.00000 0.00002 0.00002 3.36278 R16 2.09739 0.00003 0.00000 0.00008 0.00008 2.09747 R17 2.09739 0.00003 0.00000 0.00008 0.00008 2.09747 R18 3.36289 -0.00003 0.00000 -0.00011 -0.00011 3.36278 R19 2.73340 -0.00001 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00001 0.00000 -0.00002 -0.00002 2.73338 A1 2.10252 0.00002 0.00000 0.00004 0.00004 2.10257 A2 2.08624 0.00000 0.00000 0.00010 0.00010 2.08634 A3 2.09442 -0.00002 0.00000 -0.00015 -0.00015 2.09428 A4 2.08400 0.00000 0.00000 -0.00007 -0.00007 2.08393 A5 2.09767 -0.00001 0.00000 0.00001 0.00001 2.09768 A6 2.10152 0.00001 0.00000 0.00007 0.00007 2.10158 A7 2.09662 0.00000 0.00000 0.00007 0.00007 2.09669 A8 2.17210 -0.00001 0.00000 -0.00013 -0.00013 2.17197 A9 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A10 2.09675 -0.00003 0.00000 -0.00006 -0.00006 2.09669 A11 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A12 2.17198 0.00002 0.00000 -0.00001 -0.00001 2.17197 A13 2.08396 0.00000 0.00000 -0.00004 -0.00004 2.08393 A14 2.10151 0.00002 0.00000 0.00007 0.00007 2.10158 A15 2.09771 -0.00001 0.00000 -0.00004 -0.00004 2.09768 A16 2.10251 0.00002 0.00000 0.00006 0.00006 2.10257 A17 2.09442 -0.00002 0.00000 -0.00015 -0.00015 2.09428 A18 2.08625 0.00000 0.00000 0.00009 0.00009 2.08634 A19 1.94742 0.00000 0.00000 -0.00010 -0.00010 1.94732 A20 1.94742 0.00000 0.00000 -0.00010 -0.00010 1.94732 A21 1.83722 -0.00002 0.00000 -0.00015 -0.00015 1.83707 A22 1.81646 0.00000 0.00000 0.00027 0.00027 1.81673 A23 1.95936 0.00001 0.00000 0.00004 0.00004 1.95940 A24 1.95936 0.00001 0.00000 0.00004 0.00004 1.95940 A25 1.94731 0.00001 0.00000 0.00001 0.00001 1.94732 A26 1.94731 0.00001 0.00000 0.00001 0.00001 1.94732 A27 1.83725 -0.00004 0.00000 -0.00018 -0.00018 1.83707 A28 1.81675 -0.00001 0.00000 -0.00002 -0.00002 1.81673 A29 1.95931 0.00001 0.00000 0.00009 0.00009 1.95940 A30 1.95930 0.00001 0.00000 0.00009 0.00009 1.95940 A31 1.72139 0.00004 0.00000 0.00019 0.00019 1.72158 A32 1.90886 -0.00002 0.00000 -0.00019 -0.00019 1.90867 A33 1.90886 -0.00002 0.00000 -0.00019 -0.00019 1.90867 A34 1.90878 -0.00001 0.00000 -0.00011 -0.00011 1.90867 A35 1.90878 -0.00001 0.00000 -0.00011 -0.00011 1.90867 A36 2.07426 0.00003 0.00000 0.00037 0.00037 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01191 0.00000 0.00000 -0.00009 -0.00009 -1.01201 D18 1.01189 0.00000 0.00000 0.00012 0.00012 1.01201 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 2.12968 0.00000 0.00000 -0.00009 -0.00009 2.12959 D21 -2.12971 0.00000 0.00000 0.00012 0.00012 -2.12959 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.12960 0.00000 0.00000 -0.00001 -0.00001 2.12959 D28 -2.12957 0.00000 0.00000 -0.00002 -0.00002 -2.12959 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -1.01200 0.00000 0.00000 -0.00001 -0.00001 -1.01201 D31 1.01202 0.00000 0.00000 -0.00002 -0.00002 1.01201 D32 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -1.99197 0.00001 0.00000 0.00008 0.00008 -1.99189 D39 1.99201 -0.00001 0.00000 -0.00011 -0.00011 1.99189 D40 -2.12193 0.00001 0.00000 0.00018 0.00018 -2.12175 D41 2.16927 0.00001 0.00000 0.00027 0.00027 2.16954 D42 -0.12994 0.00000 0.00000 0.00008 0.00008 -0.12985 D43 2.12196 -0.00001 0.00000 -0.00022 -0.00022 2.12175 D44 0.12997 0.00000 0.00000 -0.00012 -0.00012 0.12985 D45 -2.16923 -0.00001 0.00000 -0.00031 -0.00031 -2.16954 D46 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D47 1.99203 -0.00001 0.00000 -0.00014 -0.00014 1.99189 D48 -1.99207 0.00001 0.00000 0.00017 0.00017 -1.99189 D49 -2.12182 0.00000 0.00000 0.00007 0.00007 -2.12175 D50 -0.12977 -0.00001 0.00000 -0.00009 -0.00009 -0.12985 D51 2.16932 0.00001 0.00000 0.00023 0.00023 2.16954 D52 2.12178 0.00000 0.00000 -0.00003 -0.00003 2.12175 D53 -2.16936 -0.00001 0.00000 -0.00019 -0.00019 -2.16954 D54 0.12973 0.00001 0.00000 0.00013 0.00013 0.12985 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-7.940940D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.1099 -DE/DX = 0.0 ! ! R15 R(10,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(11,17) 1.7796 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4658 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5326 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4044 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1875 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4081 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1277 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4523 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.42 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1348 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4198 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4454 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4022 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4078 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.19 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4652 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0016 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5332 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5789 -DE/DX = 0.0 ! ! A20 A(3,10,15) 111.579 -DE/DX = 0.0 ! ! A21 A(3,10,17) 105.265 -DE/DX = 0.0 ! ! A22 A(7,10,15) 104.0757 -DE/DX = 0.0 ! ! A23 A(7,10,17) 112.2629 -DE/DX = 0.0 ! ! A24 A(15,10,17) 112.263 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5726 -DE/DX = 0.0 ! ! A26 A(4,11,16) 111.5725 -DE/DX = 0.0 ! ! A27 A(4,11,17) 105.2668 -DE/DX = 0.0 ! ! A28 A(14,11,16) 104.0922 -DE/DX = 0.0 ! ! A29 A(14,11,17) 112.2599 -DE/DX = 0.0 ! ! A30 A(16,11,17) 112.2599 -DE/DX = 0.0 ! ! A31 A(10,17,11) 98.6284 -DE/DX = 0.0 ! ! A32 A(10,17,18) 109.3695 -DE/DX = 0.0 ! ! A33 A(10,17,19) 109.3695 -DE/DX = 0.0 ! ! A34 A(11,17,18) 109.365 -DE/DX = 0.0 ! ! A35 A(11,17,19) 109.365 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -180.0001 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9784 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 57.9769 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 179.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0216 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -122.0231 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -0.0007 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0001 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 122.017 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -122.0153 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 0.0007 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -57.9831 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 57.9846 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -179.9993 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0001 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0001 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) 0.001 -DE/DX = 0.0 ! ! D38 D(3,10,17,18) -114.1316 -DE/DX = 0.0 ! ! D39 D(3,10,17,19) 114.1335 -DE/DX = 0.0 ! ! D40 D(7,10,17,11) -121.5774 -DE/DX = 0.0 ! ! D41 D(7,10,17,18) 124.29 -DE/DX = 0.0 ! ! D42 D(7,10,17,19) -7.4448 -DE/DX = 0.0 ! ! D43 D(15,10,17,11) 121.5795 -DE/DX = 0.0 ! ! D44 D(15,10,17,18) 7.4469 -DE/DX = 0.0 ! ! D45 D(15,10,17,19) -124.288 -DE/DX = 0.0 ! ! D46 D(4,11,17,10) -0.001 -DE/DX = 0.0 ! ! D47 D(4,11,17,18) 114.1351 -DE/DX = 0.0 ! ! D48 D(4,11,17,19) -114.1371 -DE/DX = 0.0 ! ! D49 D(14,11,17,10) -121.5711 -DE/DX = 0.0 ! ! D50 D(14,11,17,18) -7.435 -DE/DX = 0.0 ! ! D51 D(14,11,17,19) 124.2928 -DE/DX = 0.0 ! ! D52 D(16,11,17,10) 121.5689 -DE/DX = 0.0 ! ! D53 D(16,11,17,18) -124.295 -DE/DX = 0.0 ! ! D54 D(16,11,17,19) 7.4328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|MK2815|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-7.8058358229,-0.4492174362,0.1720011325|C,- 6.4034700438,-0.4606383782,0.1718141189|C,-5.7096170763,0.7474251951,0 .171938036|C,-6.4192701305,1.9765165634,0.1722486929|C,-7.8123719632,1 .9797619514,0.1724309933|C,-8.5037164861,0.759586571,0.1723068407|H,-3 .7731369103,0.3534207437,1.0466725338|H,-8.3505339175,-1.3926936269,0. 1719058978|H,-5.8638112823,-1.4059586496,0.1715766068|C,-4.2238530736, 0.8664792961,0.1717651314|C,-5.5733869966,3.2036600945,0.1723564303|H, -8.3611211317,2.9197995681,0.1726701439|H,-9.5931253024,0.7596322516,0 .1724500661|H,-5.7924412311,3.8503756911,-0.7026473469|H,-3.7733622745 ,0.3537088704,-0.7034271182|H,-5.7921944366,3.850049803,1.047663043|S, -3.8939563476,2.6151322748,0.1720108352|O,-3.2569654401,2.9833262117,- 1.0733420322|O,-3.2566004429,2.9829076552,1.4173008147||Version=EM64W- G09RevD.01|State=1-A|HF=-0.1016451|RMSD=1.359e-009|RMSF=2.925e-005|Zer oPoint=0.1362006|Thermal=0.1452335|Dipole=-1.9021417,-1.0987793,0.0000 95|DipoleDeriv=-0.209874,-0.1033855,-0.0000108,-0.0246165,-0.1991989,- 0.0000048,0.0000031,0.0000056,-0.1531086,-0.1800436,0.0917538,0.000015 7,0.0400093,-0.2049206,-0.0000085,0.0000065,-0.0000155,-0.1852321,0.48 06291,0.0963501,-0.0000344,-0.2389546,-0.1656879,-0.0000141,-0.0000926 ,-0.0000574,0.0905217,-0.065823,0.0766177,0.0000339,0.4118592,0.380819 1,-0.0000028,0.0000946,0.000042,0.0905911,-0.1417172,0.0177339,-0.0000 024,0.0695731,-0.243403,-0.0000194,0.0000066,-0.0000126,-0.1852844,-0. 2572466,0.0027677,0.0000143,-0.0760311,-0.1516356,0.0000102,0.0000005, -0.0000002,-0.1530549,0.2810731,-0.0711195,0.0318893,-0.0671153,0.2435 637,-0.0186118,0.0360193,-0.0842052,0.2909103,0.147769,0.1066064,0.000 0199,0.1159829,0.2679385,0.0000046,0.0000215,0.0000058,0.1552614,0.125 0026,-0.099837,-0.0000128,-0.0743599,0.276677,0.00003,-0.0000083,0.000 0336,0.1617499,-1.3346133,-0.1341336,0.00002,0.0428303,-1.1208777,-0.0 000231,0.0000515,0.000002,-1.0025764,-1.2137976,-0.0270416,0.0000261,- 0.2039077,-1.2415437,-0.0000172,-0.0000036,-0.0000414,-1.0025739,0.163 3234,-0.0964845,-0.0000173,-0.1219616,0.2383825,0.0000297,-0.0000217,0 .0000261,0.1617539,0.3342779,0.0082908,-0.0000221,-0.0010838,0.0814236 ,-0.0000128,-0.0000238,-0.0000141,0.1552549,0.1930845,-0.0162984,0.000 1917,-0.0203168,0.3315047,-0.0369158,0.0549433,-0.0733313,0.2909111,0. 2810564,-0.0710871,-0.0319109,-0.0670979,0.2435306,0.0186127,-0.036039 3,0.0842074,0.2909619,0.1930677,-0.0162783,-0.0001712,-0.020286,0.3314 632,0.0369363,-0.054924,0.073351,0.2909675,3.840018,0.6386192,0.000059 4,0.6386097,3.1027655,-0.0001445,0.0000529,-0.0001483,3.441957,-1.3179 345,-0.2015168,0.1641309,-0.2016161,-1.085401,0.0948832,0.4406073,0.25 44829,-1.3695339,-1.3181093,-0.2015344,-0.1642193,-0.2014939,-1.085283 1,-0.0947318,-0.4406938,-0.2543305,-1.369483|Polar=107.0100073,10.1365 75,95.3021058,-0.006661,0.0080509,42.4269254|HyperPolar=-138.758866,-8 3.6457725,-46.2823791,-23.2654841,-0.0166461,0.0088453,0.015303,-69.31 21883,-40.0383915,0.0101624|PG=C01 [X(C8H8O2S1)]|NImag=0||0.63597725,- 0.02236785,0.62733818,-0.00006902,0.00008878,0.14214961,-0.31032927,-0 .06391557,0.00002115,0.64000647,0.06786369,-0.09547738,-0.00001440,0.0 2232697,0.63467531,0.00004450,0.00000291,-0.06448536,-0.00006165,0.000 08474,0.14051052,-0.04634195,-0.02967916,0.00000146,-0.14607085,-0.165 03775,-0.00001841,0.68377976,-0.13875181,0.05360221,0.00002686,-0.0365 9622,-0.28091707,-0.00003406,0.05830991,0.67764027,-0.00001788,0.00001 253,0.00485443,0.00000435,-0.00001719,-0.06272000,-0.00005870,0.000084 93,0.15557002,-0.08982417,0.04783850,0.00001986,0.09799000,0.05215015, -0.00000305,-0.12708148,0.02356165,0.00001243,0.72981086,0.04799838,-0 .03492964,-0.00001193,-0.05448424,-0.08979820,-0.00000953,0.14274764,- 0.22308163,-0.00004692,0.03187392,0.63184362,0.00001985,-0.00001187,-0 .00320767,-0.00002191,-0.00002354,0.00435660,0.00003355,-0.00003130,-0 .06382127,-0.00006938,0.00008037,0.15555272,0.10106022,-0.05357620,-0. 00002197,-0.08816728,-0.04534144,0.00000324,-0.04385645,0.13404321,0.0 0003005,-0.33461175,-0.05621166,0.00002548,0.65545055,0.05470420,-0.09 408588,-0.00002491,-0.04802075,-0.03425559,0.00000065,0.02741424,0.052 04238,0.00000488,0.07222483,-0.09245820,-0.00001473,0.01345609,0.61933 241,-0.00000279,-0.00001068,0.00609818,0.00000278,0.00000029,-0.002273 63,0.00001117,-0.00000915,0.00435570,0.00004819,0.00000212,-0.06271203 ,-0.00006507,0.00008284,0.14049659,-0.15416408,0.16506910,0.00004088,- 0.04480566,0.03064563,0.00001213,-0.00715255,0.00010619,0.00000054,-0. 04432743,-0.03084818,0.00000099,-0.14748533,-0.15793133,-0.00001693,0. 61013707,0.03216682,-0.26804491,-0.00004008,0.13892961,0.05177592,-0.0 0001017,0.00026841,-0.11759298,-0.00002031,-0.13992771,0.05158269,0.00 002661,-0.02614938,-0.25830703,-0.00003066,-0.00744701,0.65316820,0.00 001738,-0.00005757,-0.06544653,0.00003127,0.00000404,0.00609804,0.0000 0057,-0.00002024,-0.00320772,-0.00001830,0.00001231,0.00485612,0.00000 638,-0.00001337,-0.06448834,-0.00006295,0.00009126,0.14215015,0.000239 34,-0.00000454,0.00063913,-0.00092427,-0.00016500,-0.00019977,-0.02772 852,0.01069991,-0.02261130,-0.00151274,0.00010491,0.00001123,-0.000260 79,0.00003159,0.00070976,0.00014675,0.00018806,0.00000927,0.08121206,0 .00025797,-0.00015814,0.00000342,-0.00064888,-0.00057053,0.00021232,0. 00684545,0.00425143,0.00090577,-0.00030196,-0.00019595,0.00014274,-0.0 0003637,-0.00000216,0.00014446,-0.00018299,0.00003276,-0.00001019,-0.0 4129065,0.08987388,0.00002484,0.00017714,-0.00004104,0.00023623,-0.000 14411,-0.00012361,-0.01329146,0.00250286,-0.00148593,0.00040619,-0.000 02872,-0.00000008,0.00004350,-0.00014204,-0.00007867,0.00005954,-0.000 00918,-0.00002779,0.07402649,-0.08335192,0.17022891,-0.08011271,-0.080 20348,-0.00000913,-0.03131960,-0.02647007,0.00000016,-0.00310587,0.000 80715,0.00000125,0.00023579,-0.00022623,-0.00000003,-0.00099136,0.0014 5871,0.00000110,0.00698140,0.00965816,0.00000152,-0.00001648,0.0000114 3,0.00000927,0.10857584,-0.08011944,-0.17297308,-0.00001268,-0.0120048 0,-0.00270935,0.00000014,-0.00027198,0.00022603,-0.00000086,0.00030580 ,-0.00014396,-0.00000013,0.00158243,-0.00208847,-0.00000154,-0.0048211 7,-0.04066760,-0.00000754,-0.00010308,0.00005547,-0.00006711,0.0944795 0,0.21771437,-0.00000910,-0.00001268,-0.04170698,0.00000271,0.00000204 ,0.00546818,0.00000106,-0.00000099,0.00530091,0.00000008,-0.00000007,0 .00034502,0.00000111,-0.00000153,0.00542550,-0.00000104,-0.00000943,0. 00556560,-0.00004927,-0.00002052,0.00004625,0.00000551,0.00002192,0.02 352891,-0.03020112,0.02656983,0.00000940,-0.07952500,0.07970334,0.0000 1902,0.00811557,-0.01037195,-0.00000210,-0.00090407,-0.00081596,0.0000 0073,0.00030387,-0.00025444,-0.00000008,-0.00312884,-0.00051374,0.0000 0100,-0.00008548,-0.00060217,-0.00009004,-0.00072242,0.00015862,-0.000 00003,0.10719763,0.01234763,-0.00293748,-0.00000312,0.07982567,-0.1743 5679,-0.00003386,0.00355482,-0.04079967,-0.00000878,-0.00158755,-0.002 18482,-0.00000120,-0.00019179,0.00048012,0.00000010,-0.00022981,0.0001 9469,-0.00000085,-0.00037480,0.00012377,-0.00016910,-0.00015110,0.0009 4114,0.00000039,-0.09400092,0.21955125,0.00000688,-0.00000499,0.005519 07,0.00001903,-0.00003383,-0.04177831,0.00000036,-0.00000695,0.0061125 1,0.00000059,-0.00000131,0.00575981,-0.00000007,0.00000011,0.00005697, 0.00000106,-0.00000081,0.00519010,-0.00036137,-0.00015478,0.00022773,- 0.00000009,0.00000035,-0.00117062,-0.00002757,0.00004695,0.02359003,0. 00036974,-0.00207941,0.00000031,-0.03275332,-0.01776391,0.00000172,-0. 24475839,-0.02194107,0.00002031,-0.04112810,0.01870220,0.00000941,0.00 077569,0.00304594,0.00000110,-0.00112252,-0.00038574,0.00000010,-0.062 58163,0.03155916,-0.05800834,-0.00009540,0.00064308,0.00000007,-0.0011 1790,0.00092744,0.,0.49941756,-0.00110223,-0.00271677,-0.00000134,-0.0 3023380,-0.00367952,0.00000244,-0.00988596,-0.05408906,0.00000232,0.02 448769,-0.00955661,-0.00000586,0.00074463,-0.00115651,-0.00000122,0.00 006078,0.00081364,0.00000011,0.03013251,-0.07160982,0.06592837,-0.0006 5398,0.00007408,0.00000018,0.00083617,-0.00037622,0.00000025,-0.026034 36,0.38468690,0.00000050,-0.00000119,0.00561499,-0.00000047,0.00000081 ,0.00467152,0.00002242,0.00000386,-0.06004067,0.00001041,-0.00000505,0 .00549497,0.00000073,-0.00000152,0.00513135,0.00000017,0.00000015,0.00 015966,-0.05658159,0.06562364,-0.14587902,-0.00000016,0.,-0.00044810,- 0.00000002,0.00000024,-0.00239038,-0.00001787,0.00000179,0.39619972,0. 00018994,-0.00069710,-0.00000013,0.00096660,0.00063306,0.00000064,0.00 125527,0.00002186,0.00000057,-0.11556870,-0.08457634,-0.00000777,-0.03 174781,-0.03083069,-0.00000075,-0.00332297,0.00103080,0.00000134,-0.00 011534,0.00001621,0.00101335,0.00029486,0.00037795,-0.00000009,-0.0003 6191,0.00042052,0.00000004,0.00097166,0.01085169,0.00000340,0.39084245 ,-0.00114302,-0.00049817,0.00000004,0.00293517,-0.00134868,-0.00000154 ,-0.00576430,-0.05194698,-0.00000945,-0.09662336,-0.18341725,-0.000009 23,-0.01836474,-0.00470396,0.00000073,0.00005279,0.00097650,-0.0000008 3,-0.00134876,-0.00042621,-0.00113571,0.00036466,0.00066450,0.00000023 ,-0.00059231,0.00000188,0.00000019,0.01838223,-0.01590146,-0.00000736, 0.03677352,0.49335075,-0.00000022,-0.00000003,0.00015978,0.00000107,-0 .00000120,0.00513127,-0.00000042,-0.00001025,0.00549850,-0.00000995,-0 .00001081,-0.06002654,0.00000147,0.00000238,0.00467639,0.00000120,-0.0 0000096,0.00561495,-0.00017521,-0.00135931,-0.00089850,-0.00000010,0.0 0000024,-0.00093024,-0.00000013,0.00000005,-0.00060254,0.00000457,-0.0 0000609,0.01133884,0.00000781,0.00001233,0.39622109,-0.00095836,-0.001 48323,0.00000055,0.00024272,-0.00015657,-0.00000005,-0.00290530,-0.000 43207,0.00000106,-0.03152440,0.02644516,0.00000961,-0.08155835,0.08100 920,0.00001962,0.00709860,-0.00919104,-0.00000183,-0.00007792,-0.00001 350,-0.00000065,0.00023394,-0.00014254,-0.00000010,-0.00005704,0.00011 540,-0.00000009,-0.00016351,0.00030579,0.,0.00020021,0.00016524,-0.000 00031,0.11004758,-0.00176712,-0.00197569,-0.00000103,-0.00021911,0.000 54125,0.00000011,0.00033984,-0.00018364,-0.00000110,0.01251827,-0.0011 6413,-0.00000293,0.08088584,-0.17233505,-0.00003382,0.00503210,-0.0402 3612,-0.00000876,0.00008057,-0.00000442,0.00004430,0.00014466,-0.00040 907,-0.00000003,0.00011217,-0.00018845,0.00000011,-0.00070698,-0.00019 670,0.00000017,0.00007402,-0.00169638,0.00000011,-0.09565425,0.2167189 4,0.00000050,-0.00000107,0.00519007,-0.00000006,0.00000010,0.00005701, 0.00000119,-0.00000100,0.00575992,0.00000715,-0.00000476,0.00611367,0. 00001960,-0.00003385,-0.04177333,0.00000069,-0.00000688,0.00551873,-0. 00005725,0.00001101,0.00004637,-0.00000005,0.,-0.00032972,-0.00000009, 0.00000011,-0.00087074,-0.00000018,0.00000003,-0.00060251,-0.00000032, 0.00000010,-0.00239087,-0.00002833,0.00004683,0.02358441,-0.02666003,0 .01460310,0.00000682,-0.00049745,0.00129712,0.00000101,-0.00001434,0.0 0045027,0.00000013,-0.00037554,-0.00184851,0.00000042,-0.02652288,-0.0 1477367,0.00000160,-0.21918783,0.00017607,0.00002337,-0.00012071,0.000 09206,-0.00004921,0.00051968,0.00059046,-0.00000013,-0.00024736,0.0001 3537,0.00000001,0.00089355,0.00003228,-0.00000023,0.00002695,0.0005723 5,0.00000004,0.00052842,-0.00056363,-0.00000032,0.27225986,0.02908285, -0.00702694,-0.00000605,0.00117343,-0.00258255,-0.00000157,-0.00008168 ,0.00010640,-0.00000003,-0.00076952,-0.00250468,-0.00000128,-0.0292395 7,-0.00750526,0.00000156,0.00009208,-0.03390380,0.00000137,-0.00000475 ,-0.00000326,-0.00000216,0.00087267,-0.00032513,0.00000006,0.00042258, 0.00007222,0.00000001,0.00001891,0.00006571,0.00000017,-0.00072466,-0. 00004833,0.00000017,-0.00087320,-0.00030962,0.00000027,-0.00002535,0.0 5403663,0.00000940,-0.00000416,0.00556601,0.00000098,-0.00000160,0.005 42565,0.00000003,-0.00000009,0.00034499,0.00000062,-0.00000114,0.00530 121,-0.00000096,-0.00000036,0.00546861,0.00002335,0.00000138,-0.041705 58,-0.00010918,-0.00000692,0.00002555,-0.00000009,0.00000009,-0.001295 69,0.00000006,0.00000005,-0.00032977,-0.00000024,0.00000017,-0.0009302 8,-0.00000018,0.,-0.00044826,-0.00000038,0.00000023,-0.00117055,-0.000 03272,0.00000539,0.02352640,0.00006354,-0.00013504,0.00000420,-0.00006 908,-0.00014713,-0.00047983,-0.00061014,-0.00082287,-0.00012923,0.0038 5672,-0.01138852,0.01052034,-0.00101280,-0.00059963,-0.00008374,0.0000 5107,0.00036700,-0.00032233,0.00003331,0.00003944,-0.00005455,0.000005 19,0.00001939,0.00006054,0.00000626,-0.00006210,0.00001908,-0.00092559 ,0.00048384,0.00126477,-0.04264572,0.02005036,-0.02855203,-0.00035196, -0.00044868,0.00031492,-0.00000222,0.00000320,0.00004242,0.05195957,0. 00023608,0.00011602,-0.00001315,-0.00007925,-0.00019403,-0.00054248,-0 .00041600,-0.00109878,0.00006153,-0.00753461,-0.02733755,0.02004200,-0 .00011561,-0.00048409,0.00027948,0.00010425,0.00003017,-0.00055179,0.0 0009436,-0.00004392,0.00008472,-0.00007742,-0.00012913,0.00009110,0.00 003198,-0.00008858,0.00005509,-0.00088109,0.00038383,-0.00052790,0.018 62596,-0.09153140,0.08180202,-0.00022128,0.00038992,0.00023568,-0.0001 1132,0.00004121,0.00003243,-0.02439721,0.11911733,-0.00002190,-0.00005 625,-0.00002781,0.00010123,-0.00010856,-0.00007858,-0.00017785,-0.0003 6607,-0.00000019,0.00448017,0.01277150,-0.00149030,0.00000680,-0.00027 609,-0.00012372,-0.00016574,0.00006712,-0.00004091,-0.00004613,0.00008 964,-0.00000909,0.00002650,0.00004158,0.00002554,-0.00003804,0.0000227 3,0.00004637,0.00047726,-0.00144582,-0.00089857,-0.02810024,0.08317721 ,-0.14589771,0.00019168,-0.00000659,0.00022773,0.00005349,-0.00004158, 0.00004625,0.03518229,-0.10577385,0.17024377,0.00023918,-0.00000436,-0 .00063919,-0.00092430,-0.00016504,0.00019993,-0.02771918,0.01069184,0. 02262161,-0.00151288,0.00010491,-0.00001080,-0.00026100,0.00003188,-0. 00070969,0.00014673,0.00018807,-0.00000925,0.00540630,-0.00084309,-0.0 0325775,-0.00001647,-0.00010308,0.00004924,-0.00008537,-0.00037490,0.0 0036132,-0.06255218,0.03009685,0.05656998,-0.00011555,-0.00134854,0.00 017454,-0.00007791,0.00008054,0.00005731,-0.00012067,-0.00000478,0.000 10921,0.00002465,0.00011674,-0.00000261,0.08117399,0.00025798,-0.00015 809,-0.00000353,-0.00064886,-0.00057051,-0.00021230,0.00684084,0.00425 255,-0.00090563,-0.00030189,-0.00019591,-0.00014274,-0.00003640,-0.000 00216,-0.00014442,-0.00018297,0.00003276,0.00001026,-0.00084336,0.0057 9276,0.00310874,0.00001143,0.00005544,0.00002052,-0.00060217,0.0001236 5,0.00015490,0.03152315,-0.07156660,-0.06560731,0.00001692,-0.00042714 ,0.00135943,-0.00001350,-0.00000440,-0.00001102,0.00009205,-0.00000326 ,0.00000689,0.00014958,-0.00012906,-0.00005800,-0.04124477,0.08981903, -0.00002482,-0.00017718,-0.00004093,-0.00023623,0.00014401,-0.00012362 ,0.01330041,-0.00250372,-0.00149632,-0.00040588,0.00002863,-0.00000001 ,-0.00004347,0.00014205,-0.00007847,-0.00005964,0.00000915,-0.00002776 ,0.00324975,-0.00309854,-0.02452490,-0.00000925,0.00006714,0.00004627, 0.00008992,0.00016916,0.00022773,0.05799731,-0.06591166,-0.14595192,-0 .00101357,0.00113624,-0.00089739,0.00000067,-0.00004434,0.00004633,0.0 0004928,0.00000215,0.00002552,-0.00005145,0.00002664,0.00024080,-0.074 01715,0.08333609,0.17032195,0.00006354,-0.00013502,-0.00000427,-0.0000 6898,-0.00014726,0.00047978,-0.00061003,-0.00082278,0.00012909,0.00385 245,-0.01138824,-0.01052605,-0.00101277,-0.00059958,0.00008377,0.00005 119,0.00036686,0.00032245,0.00002466,0.00014958,0.00005156,0.00000517, 0.00001940,-0.00006053,0.00000627,-0.00006210,-0.00001909,-0.00092601, 0.00048464,-0.00126462,-0.04262965,0.02001623,0.02853029,-0.00035207,- 0.00044855,-0.00031493,-0.00000224,0.00000322,-0.00004241,0.00496430,- 0.00059041,-0.00106653,0.00003333,0.00003940,0.00005456,0.05193968,0.0 0023606,0.00011600,0.00001314,-0.00007907,-0.00019425,0.00054246,-0.00 041606,-0.00109888,-0.00006180,-0.00753866,-0.02732540,-0.02004947,-0. 00011567,-0.00048409,-0.00027957,0.00010433,0.00002999,0.00055180,0.00 011674,-0.00012908,-0.00002680,-0.00007744,-0.00012908,-0.00009113,0.0 0003195,-0.00008856,-0.00005515,-0.00088079,0.00038313,0.00052862,0.01 859244,-0.09146989,-0.08178698,-0.00022126,0.00039000,-0.00023556,-0.0 0011131,0.00004121,-0.00003240,-0.00058957,0.00623525,0.00438012,0.000 09433,-0.00004386,-0.00008476,-0.02435431,0.11903851,0.00002196,0.0000 5634,-0.00002779,-0.00010127,0.00010856,-0.00007845,0.00017787,0.00036 591,-0.00000017,-0.00448451,-0.01277796,-0.00149827,-0.00000658,0.0002 7613,-0.00012374,0.00016575,-0.00006719,-0.00004086,0.00000270,0.00005 783,0.00024080,-0.00002652,-0.00004164,0.00002552,0.00003806,-0.000022 76,0.00004634,-0.00047757,0.00144613,-0.00089742,0.02807803,-0.0831624 7,-0.14597499,-0.00019160,0.00000678,0.00022778,-0.00005352,0.00004158 ,0.00004628,0.00105799,-0.00436851,-0.02451688,0.00004616,-0.00008966, -0.00000918,-0.03515796,0.10576155,0.17034231,0.00114249,0.00075144,-0 .00000008,-0.00456771,0.00144736,0.00000080,-0.01595552,-0.02957117,-0 .00000205,-0.04789422,-0.02226170,0.00000342,0.00093582,0.00050545,-0. 00000008,0.00061021,0.00074373,0.,0.01004109,0.00502239,0.00011260,-0. 00088975,-0.00134769,-0.00000008,0.00132763,-0.00096752,-0.00000024,-0 .06917551,-0.00679973,-0.00000252,-0.11509230,0.02531958,0.00000971,-0 .00089061,0.00097033,0.00000039,-0.00110473,0.00012115,0.00000020,-0.0 1568704,0.01738609,-0.01292910,0.01004042,0.00501646,-0.00011212,-0.01 567746,0.01737864,0.01294150,0.52493724,0.00043806,-0.00025338,-0.0000 0003,0.00368105,-0.00019340,-0.00000042,-0.04069998,-0.01797030,0.0000 0131,-0.01113266,0.01396839,0.00000312,-0.00173059,-0.00569525,-0.0000 0070,0.00105846,0.00028018,-0.00000003,0.00253810,-0.02862277,0.014861 70,-0.00000306,-0.00039668,-0.00000012,-0.00031018,-0.00089220,-0.0000 0024,-0.00119639,-0.12583416,-0.00000747,0.01971244,-0.07986974,-0.000 00297,0.00031316,0.00132627,0.00000006,-0.00122360,-0.00018151,0.00000 008,0.01987240,-0.00289389,0.00733088,0.00253506,-0.02861024,-0.014873 55,0.01986252,-0.00288765,-0.00733948,0.07085987,0.44322529,-0.0000001 4,-0.00000009,-0.00038683,0.00000116,-0.00000014,-0.00049037,-0.000004 03,-0.00000012,0.00577077,0.00000541,0.00000456,0.00577208,-0.00000051 ,-0.00000101,-0.00049071,0.00000003,0.,-0.00038657,0.00239396,0.023041 37,0.00532351,0.00000016,0.00000007,0.00027784,-0.00000014,-0.00000015 ,0.00074186,-0.00000153,-0.00000678,-0.07933399,0.00000869,-0.00000368 ,-0.07933454,0.00000028,-0.00000004,0.00074188,-0.00000002,-0.00000010 ,0.00027785,-0.02115019,0.00944449,0.00532425,-0.00239431,-0.02305381, 0.00531171,0.02116355,-0.00945243,0.00530835,0.00005247,-0.00007062,0. 80191392,-0.00037634,-0.00027462,0.00002309,0.00040730,-0.00033699,0.0 0001556,0.00038023,0.00031031,-0.00021162,0.00026006,0.00303598,-0.000 08190,-0.00051888,-0.00043777,0.00001999,-0.00026327,-0.00023390,0.000 02216,-0.00164696,-0.00047681,-0.00051096,0.00020930,0.00036845,-0.000 01067,-0.00026035,0.00033796,-0.00002784,0.00743801,-0.01190183,0.0077 9817,-0.02156661,0.00027226,0.02283891,0.00028322,-0.00021475,-0.00007 034,0.00031411,-0.00003352,-0.00001537,0.00175552,-0.00158573,0.000317 55,-0.00203159,0.00040269,0.00072062,-0.00141619,-0.00058454,-0.001710 97,-0.13101444,-0.04230261,0.14364903,0.13227207,-0.00016908,0.0000302 9,0.00001230,-0.00097189,-0.00007123,0.00001408,0.00296614,-0.00167178 ,0.00002658,0.00037990,-0.00155004,-0.00019708,0.00019748,0.00085437,0 .00000666,-0.00033988,-0.00008299,0.00001384,-0.00045222,-0.00080217,- 0.00168042,0.00002707,0.00012086,-0.00001147,0.00009896,0.00021217,-0. 00006493,-0.01646350,-0.01486682,0.02186184,0.00483698,0.01414638,-0.0 0417212,0.00002423,-0.00033159,0.00000829,0.00030800,0.00001589,-0.000 00353,-0.00178359,-0.00134920,0.00064945,0.00059981,0.00243853,-0.0000 4758,-0.00060995,-0.00103416,0.00039674,-0.04230110,-0.08227923,0.0830 3090,0.05319478,0.07097718,0.00033829,0.00022562,0.00010942,0.00038723 ,0.00018188,0.00021649,-0.00227243,0.00108684,-0.00039658,-0.00019500, -0.00251308,-0.00039781,0.00035172,0.00024494,0.00021662,0.00036438,0. 00018009,0.00010935,0.00038299,-0.00181347,0.00054849,-0.00011691,-0.0 0027415,-0.00008699,0.00010533,-0.00030390,-0.00018809,0.00761908,0.01 495580,0.00438395,0.01677112,-0.00087310,0.00437285,-0.00021068,0.0002 4315,-0.00018795,-0.00029583,0.00003589,-0.00008692,0.00097752,0.00086 007,-0.00361972,0.00123359,0.00041862,-0.00361942,-0.00137892,0.001237 60,0.00055026,0.13775895,0.07962944,-0.33818515,-0.16728570,-0.0966919 3,0.37370662,-0.00037645,-0.00027468,-0.00002305,0.00040717,-0.0003370 3,-0.00001573,0.00038097,0.00030993,0.00021150,0.00026009,0.00303670,0 .00008282,-0.00051900,-0.00043786,-0.00001995,-0.00026339,-0.00023394, -0.00002215,-0.00203213,0.00040285,-0.00072095,0.00020933,0.00036852,0 .00001072,-0.00026037,0.00033803,0.00002798,0.00743351,-0.01190360,-0. 00780306,-0.02157823,0.00028021,-0.02283123,0.00028330,-0.00021484,0.0 0007014,0.00031420,-0.00003354,0.00001525,-0.00141524,-0.00058554,0.00 171133,-0.00164697,-0.00047647,0.00051141,0.00175516,-0.00158582,-0.00 031969,-0.13109692,-0.04227758,-0.14372386,0.01577793,0.00045960,0.005 46425,0.13237013,-0.00016898,0.00003037,-0.00001228,-0.00097178,-0.000 07116,-0.00001392,0.00296535,-0.00167147,-0.00002778,0.00037993,-0.001 55095,0.00019653,0.00019760,0.00085446,-0.00000648,-0.00033976,-0.0000 8293,-0.00001382,0.00060028,0.00243863,0.00004941,0.00002703,0.0001207 7,0.00001154,0.00009901,0.00021204,0.00006504,-0.01646731,-0.01485440, -0.02186349,0.00484382,0.01414472,0.00417400,0.00002416,-0.00033151,-0 .00000835,0.00030790,0.00001590,0.00000349,-0.00061060,-0.00103361,-0. 00039713,-0.00045161,-0.00080325,0.00168010,-0.00178340,-0.00134871,-0 .00064815,-0.04227905,-0.08222463,-0.08293243,0.00046236,0.01524459,0. 00316919,0.05316679,0.07091219,-0.00033821,-0.00022556,0.00010943,-0.0 0038760,-0.00018188,0.00021652,0.00227321,-0.00108733,-0.00039760,0.00 019497,0.00251179,-0.00039690,-0.00035144,-0.00024459,0.00021662,-0.00 036439,-0.00018009,0.00010938,-0.00123382,-0.00041674,-0.00361901,0.00 011684,0.00027412,-0.00008692,-0.00010527,0.00030394,-0.00018794,-0.00 762551,-0.01495881,0.00437609,-0.01676193,0.00087632,0.00438617,0.0002 1055,-0.00024313,-0.00018811,0.00029582,-0.00003584,-0.00008701,0.0013 7927,-0.00123801,0.00054875,-0.00038255,0.00181317,0.00054958,-0.00097 973,-0.00085878,-0.00361990,-0.13783372,-0.07953094,-0.33815709,-0.005 47969,-0.00315161,-0.03744462,0.16737422,0.09657451,0.37367327||-0.000 01817,-0.00003505,0.00000006,0.00001136,0.00006506,-0.00000021,0.00001 598,-0.00004145,0.00000004,-0.00005254,0.00006898,0.00000004,0.0000976 5,0.00001405,-0.00000025,-0.00004381,-0.00000190,0.00000012,0.00000021 ,0.00001213,-0.00003345,0.00000492,-0.00001229,0.,0.00002937,-0.000031 42,0.00000006,-0.00003641,-0.00000886,0.00000004,-0.00007609,-0.000055 22,0.,-0.00000084,0.00002994,0.00000008,-0.00000112,0.00000976,0.,0.00 000473,-0.00001923,0.00001951,0.00000028,0.00001211,0.00003347,0.00000 470,-0.00001926,-0.00001944,0.00000080,-0.00003647,-0.00000004,0.00002 946,0.00002452,0.00000694,0.00002952,0.00002459,-0.00000695|||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 22:07:26 2017.