Wall clock time and date at job start Wed Jan 15 2020 12:57:16 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 1.21930 * 1 3 3 O 1.21916 * 120.00670 * 2 1 4 4 C 1.50700 * 119.99439 * 179.72767 * 2 1 3 5 5 N 1.46503 * 115.54808 * 211.25024 * 4 2 1 6 6 S 1.65600 * 119.99914 * 65.94356 * 5 4 2 7 7 O 1.42092 * 106.40180 * 177.44556 * 6 5 4 8 8 O 1.42100 * 106.40268 * 310.36766 * 6 5 4 9 9 C 1.76204 * 107.21711 * 63.90628 * 6 5 4 10 10 C 1.38237 * 119.99879 * 270.27183 * 9 6 5 11 11 C 1.38232 * 120.00025 * 180.02562 * 10 9 6 12 12 C 1.38242 * 120.00020 * 359.97438 * 11 10 9 13 Xx 1.80997 * 120.00043 * 179.97438 * 12 11 10 14 13 F 9.35328 * 80.46255 * 141.27649 * 2 1 3 15 14 F 1.60995 * 89.99755 * 134.99938 * 13 12 11 16 15 F 1.61001 * 89.99809 * 315.00074 * 13 12 11 17 16 F 1.60992 * 89.99958 * 225.00020 * 13 12 11 18 17 F 1.61001 * 90.00188 * 44.99916 * 13 12 11 19 18 C 1.38232 * 119.99660 * 359.95879 * 12 11 10 20 19 C 1.38230 * 120.00253 * 359.85436 * 19 12 11 21 20 C 1.53008 * 117.50114 * 356.96057 * 4 2 1 22 21 C 1.53002 * 59.99933 * 107.48872 * 21 4 2 23 22 H 0.97003 * 119.99708 * 245.93718 * 5 4 2 24 23 H 1.08003 * 120.00139 * 359.97438 * 10 9 6 25 24 H 1.08001 * 119.99822 * 179.97438 * 11 10 9 26 25 H 1.08003 * 119.99592 * 180.02562 * 19 12 11 27 26 H 1.08006 * 120.00328 * 180.02562 * 20 19 12 28 27 H 1.08996 * 117.49436 * 214.97996 * 21 4 2 29 28 H 1.09002 * 117.49473 * 359.97438 * 21 4 2 30 29 H 1.09000 * 117.50089 * 252.51269 * 22 21 4 31 30 H 1.08997 * 117.49573 * 107.48872 * 22 21 4 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 1.2193 0.0000 0.0000 3 8 1.8290 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 7 3.2672 -1.2842 0.6918 6 16 3.3334 -1.0415 2.3286 7 8 4.7036 -1.1354 2.6930 8 8 2.5343 0.1024 2.5973 9 6 2.5210 -2.4063 3.0915 10 6 1.1622 -2.3510 3.3398 11 6 0.5250 -3.4215 3.9388 12 6 1.2464 -4.5475 4.2891 13 9 -0.3305 -7.1963 5.7702 14 9 1.1946 -6.9617 4.0974 15 9 -0.3704 -4.9359 6.0506 16 9 1.6074 -6.0597 6.1467 17 9 -0.7834 -5.8381 4.0013 18 6 2.6048 -4.6033 4.0395 19 6 3.2413 -3.5344 3.4370 20 6 1.1521 -2.5942 0.0843 21 6 1.8399 -2.2034 -1.2253 22 1 4.0855 -1.4126 0.1870 23 1 0.5987 -1.4711 3.0665 24 1 -0.5365 -3.3781 4.1331 25 1 3.1683 -5.4832 4.3128 26 1 4.3027 -3.5781 3.2417 27 1 1.5754 -3.4269 0.6460 28 1 0.0674 -2.4982 0.1316 29 1 1.2077 -1.8502 -2.0400 30 1 2.7156 -2.7790 -1.5251 RHF calculation, no. of doubly occupied orbitals= 60 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