Wall clock time and date at job start Wed Jan 15 2020 13:29:46 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 O 2 2 C 1.22563 * 1 3 3 O 1.22557 * 120.00269 * 2 1 4 4 C 1.41282 * 119.99850 * 179.72076 * 2 1 3 5 5 C 1.37087 * 126.12741 * 0.28243 * 4 2 1 6 6 N 1.30663 * 113.98841 * 180.02562 * 5 4 2 7 7 C 1.30363 * 117.30415 * 0.02562 * 6 5 4 8 8 N 1.37694 * 124.73026 * 180.02562 * 7 6 5 9 9 C 1.46502 * 119.99674 * 359.97071 * 8 7 6 10 10 C 1.50704 * 109.47006 * 180.02562 * 9 8 7 11 11 C 1.38215 * 119.99915 * 270.27721 * 10 9 8 12 12 C 1.38248 * 119.99965 * 179.97438 * 11 10 9 13 13 C 1.38216 * 120.00141 * 359.97438 * 12 11 10 14 14 C 1.38254 * 120.00281 * 359.97438 * 13 12 11 15 Xx 1.80997 * 120.00236 * 179.97438 * 14 13 12 16 15 F 9.09833 * 145.67283 * 54.55298 * 6 1 2 17 16 F 1.60995 * 89.99990 * 314.99825 * 15 14 13 18 17 F 1.61006 * 89.99763 * 135.00035 * 15 14 13 19 18 F 1.60993 * 89.99889 * 45.00193 * 15 14 13 20 19 F 1.60999 * 89.99863 * 224.99807 * 15 14 13 21 20 C 1.38218 * 119.99397 * 359.81306 * 14 13 12 22 21 S 1.70913 * 110.53596 * 359.72033 * 7 6 5 23 22 H 1.07997 * 123.01069 * 359.97438 * 5 4 2 24 23 H 0.96995 * 120.00333 * 179.97438 * 8 7 6 25 24 H 1.09000 * 109.47437 * 299.99707 * 9 8 7 26 25 H 1.08991 * 109.47484 * 60.00694 * 9 8 7 27 26 H 1.08002 * 119.99907 * 359.97112 * 11 10 9 28 27 H 1.08004 * 120.00451 * 179.97438 * 12 11 10 29 28 H 1.08002 * 120.00244 * 179.97438 * 13 12 11 30 29 H 1.07997 * 119.99637 * 179.97438 * 21 14 13 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2256 0.0000 0.0000 3 8 1.8385 1.0613 0.0000 4 6 1.9320 -1.2235 0.0060 5 6 1.3772 -2.4771 0.0066 6 7 2.2538 -3.4460 0.0132 7 6 3.5140 -3.1123 0.0188 8 7 4.5620 -4.0053 0.0256 9 6 4.2966 -5.4461 0.0276 10 6 5.6029 -6.1975 0.0359 11 6 6.2108 -6.5399 -1.1573 12 6 7.4094 -7.2287 -1.1497 13 6 8.0001 -7.5747 0.0510 14 6 7.3926 -7.2313 1.2446 15 9 8.8567 -8.0894 4.2108 16 9 8.4562 -9.1627 2.2479 17 9 7.8754 -6.2071 3.3861 18 9 9.5922 -7.1895 2.2584 19 9 6.7394 -8.1803 3.3755 20 6 6.1965 -6.5388 1.2370 21 16 3.6838 -1.4116 0.0079 22 1 0.3109 -2.6486 0.0029 23 1 5.4760 -3.6806 0.0291 24 1 3.7214 -5.7084 0.9156 25 1 3.7296 -5.7124 -0.8644 26 1 5.7494 -6.2693 -2.0955 27 1 7.8842 -7.4967 -2.0820 28 1 8.9363 -8.1132 0.0570 29 1 5.7218 -6.2709 2.1693 RHF calculation, no. of doubly occupied orbitals= 58 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