Wall clock time and date at job start Mon Jan 13 2020 22:11:44 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 C 2 2 O 1.42905 * 1 3 3 C 1.42899 * 113.99778 * 2 1 4 4 C 1.52999 * 109.46889 * 180.02562 * 3 2 1 5 5 N 1.46506 * 109.46967 * 294.99906 * 4 3 2 6 6 S 1.65608 * 119.99843 * 215.00221 * 5 4 3 7 7 O 1.42099 * 106.40038 * 178.54157 * 6 5 4 8 8 O 1.42097 * 106.40142 * 311.46133 * 6 5 4 9 9 C 1.76195 * 107.21823 * 65.00031 * 6 5 4 10 10 C 1.38215 * 120.00272 * 270.27136 * 9 6 5 11 11 C 1.38247 * 120.00163 * 180.02562 * 10 9 6 12 12 C 1.38218 * 120.00276 * 359.97438 * 11 10 9 13 13 C 1.38262 * 119.99760 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99899 * 179.97438 * 13 12 11 15 14 F 9.04334 * 102.65088 * 54.64398 * 2 1 3 16 15 F 1.61002 * 90.00051 * 315.00125 * 14 13 12 17 16 F 1.61003 * 89.99626 * 134.99980 * 14 13 12 18 17 F 1.61001 * 89.99795 * 45.00047 * 14 13 12 19 18 F 1.61003 * 89.99758 * 225.00270 * 14 13 12 20 19 C 1.38210 * 119.99801 * 359.81425 * 13 12 11 21 20 C 1.50693 * 109.47251 * 55.00282 * 4 3 2 22 21 O 1.21919 * 120.00186 * 70.00241 * 21 4 3 23 22 O 1.21931 * 119.99652 * 249.99954 * 21 4 3 24 23 H 1.09001 * 109.47103 * 180.02562 * 1 2 3 25 24 H 1.09004 * 109.47054 * 299.99711 * 1 2 3 26 25 H 1.09000 * 109.47187 * 59.99767 * 1 2 3 27 26 H 1.08997 * 109.47442 * 300.00036 * 3 2 1 28 27 H 1.08997 * 109.47171 * 60.00232 * 3 2 1 29 28 H 1.09004 * 109.47113 * 175.00262 * 4 3 2 30 29 H 0.96991 * 119.99707 * 35.00098 * 5 4 3 31 30 H 1.08000 * 119.99403 * 359.97438 * 10 9 6 32 31 H 1.07998 * 120.00273 * 179.97438 * 11 10 9 33 32 H 1.08001 * 120.00361 * 179.97438 * 12 11 10 34 33 H 1.08002 * 119.99885 * 179.97438 * 20 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 -0.0006 5 7 3.9766 0.5640 1.2509 6 16 5.4021 1.0340 1.9507 7 8 5.5273 0.2823 3.1501 8 8 6.3793 1.0200 0.9192 9 6 5.2148 2.7174 2.4358 10 6 5.5441 3.7310 1.5557 11 6 5.3977 5.0519 1.9366 12 6 4.9215 5.3590 3.1973 13 6 4.5911 4.3451 4.0773 14 9 3.4096 5.1059 7.1964 15 9 5.1213 5.8586 5.8929 16 9 2.8150 3.6357 5.5640 17 9 2.9908 5.8558 5.0898 18 9 4.9456 3.6386 6.3672 19 6 4.7334 3.0246 3.6950 20 6 3.9714 0.3329 -1.1648 21 8 3.8669 0.7567 -2.3032 22 8 4.4287 -0.7802 -0.9683 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 1.6886 1.8464 -0.8899 27 1 1.6886 1.8464 0.8900 28 1 3.9785 2.1766 -0.0902 29 1 3.4338 -0.1222 1.6696 30 1 5.9166 3.4910 0.5708 31 1 5.6553 5.8439 1.2491 32 1 4.8075 6.3909 3.4950 33 1 4.4757 2.2325 4.3826 RHF calculation, no. of doubly occupied orbitals= 64 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