Wall clock time and date at job start Fri Dec 6 2019 10:32:47 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= -2 * 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 1.50699 * 1 3 3 C 1.37619 * 120.02152 * 2 1 4 4 C 1.38704 * 120.39467 * 180.02562 * 3 2 1 5 5 C 1.38063 * 120.43885 * 0.23344 * 4 3 2 6 6 F 1.35101 * 119.97610 * 179.71824 * 5 4 3 7 7 C 1.39193 * 120.03384 * 359.49551 * 5 4 3 8 8 N 1.38853 * 120.19140 * 180.25196 * 7 5 4 9 9 S 1.65603 * 120.00109 * 0.26873 * 8 7 5 10 10 O 1.42096 * 106.40293 * 293.54003 * 9 8 7 11 11 O 1.42104 * 106.40037 * 66.46402 * 9 8 7 12 12 C 1.76204 * 107.21606 * 179.97438 * 9 8 7 13 13 C 1.33714 * 124.50834 * 89.72462 * 12 9 8 14 14 C 1.37612 * 115.09544 * 179.82333 * 13 12 9 15 15 C 1.36638 * 113.26813 * 0.45483 * 14 13 12 16 16 C 1.43193 * 125.45784 * 179.75429 * 15 14 13 17 17 N 9.52875 * 112.68814 * 14.81164 * 5 1 2 18 18 S 1.70609 * 124.51226 * 270.02538 * 12 9 8 19 19 C 1.39982 * 120.02596 * 180.02562 * 2 1 3 20 20 C 1.47044 * 120.21131 * 359.97438 * 19 2 1 21 21 O 1.22348 * 120.00321 * 5.90985 * 20 19 2 22 22 O 1.22364 * 119.99522 * 185.89926 * 20 19 2 23 23 H 1.09010 * 109.47293 * 96.71045 * 1 2 3 24 24 H 1.08992 * 109.47307 * 216.70862 * 1 2 3 25 25 H 1.09003 * 109.47591 * 336.71587 * 1 2 3 26 26 H 1.08000 * 119.80655 * 0.02562 * 3 2 1 27 27 H 1.07999 * 119.77535 * 179.97438 * 4 3 2 28 28 H 1.07997 * 122.45642 * 0.02814 * 13 12 9 29 29 H 1.08001 * 123.37079 * 180.21124 * 14 13 12 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 1.5070 0.0000 0.0000 3 6 2.1955 1.1916 0.0000 4 6 3.5825 1.2006 -0.0005 5 6 4.2897 0.0148 -0.0059 6 9 5.6406 0.0346 -0.0122 7 6 3.6117 -1.2007 -0.0003 8 7 4.3197 -2.3952 -0.0004 9 16 5.9756 -2.3763 -0.0005 10 8 6.3705 -1.8273 -1.2502 11 8 6.3707 -1.8274 1.2493 12 6 6.5163 -4.0533 0.0001 13 6 6.7436 -4.7764 -1.1015 14 6 7.1649 -6.0668 -0.8760 15 6 7.2651 -6.3779 0.4508 16 6 7.6731 -7.6450 0.9784 17 7 7.9914 -8.4717 -2.2584 18 16 6.8125 -4.9729 1.4063 19 6 2.2074 -1.2120 -0.0005 20 6 1.4775 -2.4884 -0.0005 21 8 0.2589 -2.4963 -0.1092 22 8 2.0890 -3.5428 0.1079 23 1 -0.3634 -0.1201 -1.0207 24 1 -0.3633 -0.8238 0.6142 25 1 -0.3634 0.9440 0.4062 26 1 1.6527 2.1252 0.0004 27 1 4.1128 2.1415 -0.0009 28 1 6.6097 -4.3759 -2.0955 29 1 7.3900 -6.7654 -1.6683 RHF calculation, no. of doubly occupied orbitals= 57 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