Wall clock time and date at job start Mon Jan 20 2020 12:25:11 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.50693 * 1 3 3 C 1.38233 * 120.00207 * 2 1 4 4 C 1.38234 * 120.00037 * 179.72405 * 3 2 1 5 5 C 1.38235 * 120.00220 * 0.28719 * 4 3 2 6 6 C 1.50700 * 120.00273 * 179.97438 * 5 4 3 7 7 C 1.52995 * 109.47635 * 89.99495 * 6 5 4 8 8 S 1.81395 * 109.47361 * 179.97438 * 7 6 5 9 9 O 1.42096 * 110.54473 * 291.62756 * 8 7 6 10 10 O 1.42102 * 110.54312 * 68.37803 * 8 7 6 11 11 N 1.65599 * 104.44945 * 179.97438 * 8 7 6 12 12 C 1.34780 * 119.99823 * 180.02562 * 11 8 7 13 13 O 1.21282 * 120.00271 * 359.97438 * 12 11 8 14 14 C 1.50704 * 119.99691 * 180.02562 * 12 11 8 15 15 H 1.09001 * 115.55331 * 34.33311 * 14 12 11 16 16 C 1.52994 * 117.49831 * 248.61856 * 14 12 11 17 17 C 1.52995 * 60.00301 * 252.51189 * 16 14 12 18 18 H 1.09001 * 117.52251 * 252.52151 * 17 16 14 19 19 C 1.47200 * 117.50101 * 107.48553 * 17 16 14 20 20 N 9.66074 * 160.33965 * 179.50898 * 5 1 2 21 21 C 1.38238 * 119.99712 * 359.97124 * 5 4 3 22 22 C 1.38233 * 120.00012 * 359.96176 * 21 5 4 23 23 H 1.09000 * 109.47363 * 89.99511 * 1 2 3 24 24 H 1.09000 * 109.47097 * 209.99342 * 1 2 3 25 25 H 1.09001 * 109.47081 * 329.99847 * 1 2 3 26 26 H 1.08002 * 120.00157 * 0.02562 * 3 2 1 27 27 H 1.07999 * 120.00009 * 180.25939 * 4 3 2 28 28 H 1.08999 * 109.46948 * 210.00264 * 6 5 4 29 29 H 1.09009 * 109.46815 * 329.99236 * 6 5 4 30 30 H 1.09003 * 109.46883 * 300.00218 * 7 6 5 31 31 H 1.08999 * 109.46790 * 59.99686 * 7 6 5 32 32 H 1.08998 * 117.50210 * 0.02562 * 16 14 12 33 33 H 1.09002 * 117.50014 * 145.02049 * 16 14 12 34 34 H 1.08002 * 119.99672 * 179.97438 * 21 5 4 35 35 H 1.08004 * 119.99493 * 180.02562 * 22 21 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5069 0.0000 0.0000 3 6 2.1981 1.1971 0.0000 4 6 3.5805 1.1971 0.0058 5 6 4.2717 -0.0001 0.0055 6 6 5.7787 -0.0001 0.0112 7 6 6.2833 -0.0034 1.4556 8 16 8.0973 -0.0043 1.4623 9 8 8.5972 -1.2403 0.9711 10 8 8.5983 1.2336 0.9765 11 7 8.5045 -0.0072 3.0675 12 6 9.8016 -0.0078 3.4336 13 8 10.6706 -0.0068 2.5875 14 6 10.1721 -0.0111 4.8944 15 1 9.5007 -0.5672 5.5485 16 6 10.8253 1.2514 5.4603 17 6 11.6613 -0.0117 5.2454 18 1 11.9696 -0.5683 6.1304 19 6 12.6224 -0.0092 4.1304 20 7 13.3693 3.2500 -0.0105 21 6 3.5805 -1.1972 0.0001 22 6 2.1981 -1.1972 -0.0042 23 1 -0.3634 0.0001 -1.0276 24 1 -0.3633 -0.8900 0.5137 25 1 -0.3633 0.8900 0.5139 26 1 1.6582 2.1325 0.0004 27 1 4.1205 2.1324 0.0100 28 1 6.1439 -0.8889 -0.5034 29 1 6.1439 0.8911 -0.4993 30 1 5.9180 0.8854 1.9701 31 1 5.9180 -0.8946 1.9660 32 1 10.9866 2.0845 4.7762 33 1 10.5834 1.5263 6.4869 34 1 4.1205 -2.1325 -0.0005 35 1 1.6582 -2.1325 -0.0080 RHF calculation, no. of doubly occupied orbitals= 53 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET