Wall clock time and date at job start Thu Jan 16 2020 20:52:40 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 N 2 2 C 1.13605 * 1 3 3 C 1.47193 * 179.97438 * 2 1 4 4 C 1.52993 * 109.47493 * 345.06706 * 3 2 1 5 5 N 1.46501 * 109.47347 * 179.97438 * 4 3 2 6 6 C 1.46496 * 120.00532 * 275.00206 * 5 4 3 7 7 C 1.50701 * 109.47342 * 275.00046 * 6 5 4 8 8 O 1.21923 * 119.99767 * 359.97438 * 7 6 5 9 9 O 1.21917 * 120.00033 * 179.97438 * 7 6 5 10 10 S 1.65604 * 119.99658 * 95.00204 * 5 4 3 11 11 O 1.42094 * 106.40173 * 336.46225 * 10 5 4 12 12 O 1.42098 * 106.40176 * 203.54118 * 10 5 4 13 13 C 1.76203 * 107.21859 * 90.00279 * 10 5 4 14 14 C 1.38403 * 119.82126 * 270.02120 * 13 10 5 15 15 C 1.37920 * 120.21296 * 179.76149 * 14 13 10 16 16 C 1.39654 * 119.86779 * 0.47201 * 15 14 13 17 17 C 1.43205 * 120.16557 * 179.78803 * 16 15 14 18 18 N 9.68590 * 113.39965 * 147.69588 * 3 1 2 19 19 C 1.39902 * 119.66263 * 359.50804 * 16 15 14 20 20 F 1.35103 * 120.10684 * 180.27852 * 19 16 15 21 21 C 1.38231 * 119.77864 * 0.25540 * 19 16 15 22 22 H 1.09000 * 109.47115 * 225.06422 * 3 2 1 23 23 H 1.09006 * 109.47093 * 105.06738 * 3 2 1 24 24 H 1.09001 * 109.47301 * 60.00289 * 4 3 2 25 25 H 1.08995 * 109.47366 * 300.00324 * 4 3 2 26 26 H 1.09004 * 109.46745 * 34.99853 * 6 5 4 27 27 H 1.09000 * 109.47321 * 154.99683 * 6 5 4 28 28 H 1.07993 * 119.89470 * 0.02562 * 14 13 10 29 29 H 1.07994 * 120.06263 * 180.24994 * 15 14 13 30 30 H 1.08003 * 119.93682 * 179.97438 * 21 19 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 7 0.0000 0.0000 0.0000 2 6 1.1361 0.0000 0.0000 3 6 2.6080 0.0007 0.0000 4 6 3.1187 -1.3928 0.3717 5 7 4.5837 -1.3923 0.3711 6 6 5.3159 -1.6110 -0.8788 7 6 5.4603 -3.0909 -1.1241 8 8 4.9951 -3.8889 -0.3283 9 8 6.0422 -3.4901 -2.1183 10 16 5.4121 -1.1444 1.7834 11 8 4.5305 -0.4407 2.6475 12 8 6.6947 -0.6555 1.4158 13 6 5.6738 -2.7241 2.5187 14 6 4.7361 -3.2382 3.3974 15 6 4.9305 -4.4760 3.9738 16 6 6.0820 -5.2083 3.6771 17 6 6.2924 -6.4922 4.2755 18 7 6.4528 7.5151 -4.7506 19 6 7.0262 -4.6838 2.7879 20 9 8.1407 -5.3870 2.4902 21 6 6.8146 -3.4439 2.2146 22 1 2.9710 0.7267 0.7275 23 1 2.9712 0.2680 -0.9924 24 1 2.7558 -2.1188 -0.3558 25 1 2.7555 -1.6602 1.3640 26 1 4.7680 -1.1575 -1.7049 27 1 6.3040 -1.1567 -0.8054 28 1 3.8474 -2.6702 3.6291 29 1 4.1953 -4.8766 4.6559 30 1 7.5420 -3.0363 1.5281 RHF calculation, no. of doubly occupied orbitals= 55 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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