Wall clock time and date at job start Tue Jan 14 2020 11:56:53 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 1.21929 * 1 3 3 O 1.21919 * 119.99651 * 2 1 4 4 C 1.50703 * 119.99956 * 179.72873 * 2 1 3 5 5 C 1.52997 * 109.47270 * 359.97438 * 4 2 1 6 6 C 1.53000 * 109.46906 * 180.02562 * 5 4 2 7 7 N 1.46500 * 109.46986 * 180.02562 * 6 5 4 8 8 C 1.34781 * 120.00094 * 180.02562 * 7 6 5 9 9 O 1.21585 * 119.99512 * 359.97438 * 8 7 6 10 10 N 1.34779 * 119.99779 * 179.97438 * 8 7 6 11 11 C 1.39941 * 119.99455 * 175.36900 * 10 8 7 12 12 C 1.38866 * 120.07010 * 215.35831 * 11 10 8 13 13 C 1.38115 * 119.93076 * 179.97438 * 12 11 10 14 14 C 1.38282 * 120.07052 * 359.97438 * 13 12 11 15 Xx 1.80993 * 119.92978 * 180.02562 * 14 13 12 16 15 F 9.67587 * 162.27013 * 169.60118 * 7 2 1 17 16 F 1.61006 * 90.00096 * 134.99841 * 15 14 13 18 17 F 1.60997 * 90.00017 * 314.99759 * 15 14 13 19 18 F 1.61006 * 89.99957 * 224.99642 * 15 14 13 20 19 F 1.60994 * 90.00127 * 44.99893 * 15 14 13 21 20 C 1.38277 * 120.13760 * 359.97438 * 14 13 12 22 21 C 1.38117 * 120.07470 * 359.78990 * 21 14 13 23 22 H 1.09003 * 109.46556 * 119.99823 * 4 2 1 24 23 H 1.09000 * 109.46633 * 239.99125 * 4 2 1 25 24 H 1.08996 * 109.47226 * 300.00223 * 5 4 2 26 25 H 1.09009 * 109.47109 * 60.00129 * 5 4 2 27 26 H 1.09004 * 109.47202 * 299.99857 * 6 5 4 28 27 H 1.08995 * 109.47138 * 60.00271 * 6 5 4 29 28 H 0.97007 * 120.00215 * 0.02562 * 7 6 5 30 29 H 0.96994 * 119.99855 * 355.37661 * 10 8 7 31 30 H 1.07997 * 120.03382 * 359.95653 * 12 11 10 32 31 H 1.07995 * 119.96521 * 179.97438 * 13 12 11 33 32 H 1.08000 * 119.96298 * 180.02562 * 21 14 13 34 33 H 1.07992 * 120.04067 * 180.02562 * 22 21 14 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0062 5 6 0.9786 -2.4680 0.0123 6 6 1.7437 -3.7930 0.0192 7 7 0.7917 -4.9065 0.0245 8 6 1.2410 -6.1772 0.0316 9 8 2.4364 -6.3993 0.0331 10 7 0.3651 -7.2016 0.0370 11 6 0.8287 -8.5189 -0.0536 12 6 0.0939 -9.4688 -0.7509 13 6 0.5544 -10.7679 -0.8388 14 6 1.7461 -11.1231 -0.2340 15 9 2.8788 -14.3422 -0.4602 16 9 3.8240 -12.2825 -0.6884 17 9 0.8688 -13.3705 -0.0161 18 9 2.6983 -12.8115 1.2188 19 9 1.9945 -12.8414 -1.9232 20 6 2.4806 -10.1793 0.4602 21 6 2.0281 -8.8774 0.5478 22 1 2.5994 -1.3670 -0.8836 23 1 2.5995 -1.3585 0.8964 24 1 0.3523 -2.4059 0.9022 25 1 0.3516 -2.4147 -0.8778 26 1 2.3703 -3.8554 -0.8705 27 1 2.3703 -3.8460 0.9095 28 1 -0.1620 -4.7293 0.0229 29 1 -0.5864 -7.0257 0.1035 30 1 -0.8368 -9.1920 -1.2236 31 1 -0.0168 -11.5071 -1.3806 32 1 3.4112 -10.4597 0.9312 33 1 2.6024 -8.1406 1.0897 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). 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