Wall clock time and date at job start Mon Jan 13 2020 20:02:24 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 C 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.52997 * 109.47127 * 119.99936 * 2 1 3 5 5 N 1.46500 * 109.47007 * 60.00219 * 4 2 1 6 6 S 1.65597 * 120.00032 * 214.99761 * 5 4 2 7 7 O 1.42100 * 106.40417 * 178.54099 * 6 5 4 8 8 O 1.42098 * 106.40317 * 311.46119 * 6 5 4 9 9 C 1.76205 * 107.21670 * 65.00148 * 6 5 4 10 10 C 1.38212 * 119.99814 * 270.27247 * 9 6 5 11 11 C 1.38257 * 119.99521 * 180.02562 * 10 9 6 12 12 C 1.38214 * 120.00604 * 359.97438 * 11 10 9 13 13 C 1.38257 * 119.99648 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00103 * 179.97438 * 13 12 11 15 14 F 8.25773 * 27.84739 * 134.00927 * 2 1 3 16 15 F 1.61000 * 90.00086 * 315.00227 * 14 13 12 17 16 F 1.60996 * 90.00147 * 134.99800 * 14 13 12 18 17 F 1.61007 * 89.99812 * 45.00045 * 14 13 12 19 18 F 1.60997 * 90.00090 * 225.00079 * 14 13 12 20 19 C 1.38215 * 120.00018 * 359.81872 * 13 12 11 21 20 C 1.50696 * 109.47242 * 180.02562 * 4 2 1 22 21 O 1.21927 * 119.99901 * 90.00020 * 21 4 2 23 22 O 1.21918 * 120.00647 * 270.00594 * 21 4 2 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 27 26 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 28 27 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 29 28 H 1.09002 * 109.46716 * 179.97438 * 3 2 1 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.08996 * 109.46952 * 300.00302 * 4 2 1 32 31 H 0.97008 * 120.00148 * 35.00022 * 5 4 2 33 32 H 1.07994 * 120.00077 * 359.97438 * 10 9 6 34 33 H 1.08006 * 119.99350 * 179.97438 * 11 10 9 35 34 H 1.07996 * 120.00338 * 179.97438 * 12 11 10 36 35 H 1.08004 * 120.00144 * 180.02562 * 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 6 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 7 1.5518 -2.1025 1.2492 6 16 1.1580 -2.8415 2.6778 7 8 0.6925 -4.1415 2.3422 8 8 2.2454 -2.6097 3.5626 9 6 -0.2227 -1.9767 3.3492 10 6 -0.0204 -0.9004 4.1924 11 6 -1.1038 -0.2222 4.7196 12 6 -2.3890 -0.6201 4.4029 13 6 -2.5913 -1.6960 3.5585 14 9 -5.7714 -2.6800 2.7743 15 9 -4.6960 -2.0863 4.6926 16 9 -3.8527 -2.3485 1.5961 17 9 -4.6903 -0.6813 2.9009 18 9 -3.8582 -3.7536 3.3877 19 6 -1.5083 -2.3713 3.0281 20 6 3.5470 -0.7207 1.2496 21 8 4.1562 0.1939 1.7778 22 8 4.1572 -1.6347 0.7216 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1300 1.4425 0.0005 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 -0.2074 2.1392 31 1 1.4591 -2.5842 0.4123 32 1 0.9838 -0.5898 4.4402 33 1 -0.9457 0.6185 5.3788 34 1 -3.2352 -0.0905 4.8150 35 1 -1.6663 -3.2116 2.3682 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