Wall clock time and date at job start Mon Jan 13 2020 20:40:20 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 O 1.42906 * 109.46748 * 2 1 4 4 C 1.42898 * 113.99821 * 179.97438 * 3 2 1 5 5 C 1.52999 * 109.47177 * 180.02562 * 4 3 2 6 6 N 1.46503 * 109.46829 * 294.99837 * 5 4 3 7 7 S 1.65601 * 120.00089 * 214.99804 * 6 5 4 8 8 O 1.42095 * 106.40276 * 178.54528 * 7 6 5 9 9 O 1.42102 * 106.40086 * 311.46466 * 7 6 5 10 10 C 1.76195 * 107.21557 * 65.00258 * 7 6 5 11 11 C 1.38240 * 120.00265 * 270.27366 * 10 7 6 12 12 C 1.38235 * 119.99815 * 180.02562 * 11 10 7 13 13 C 1.38230 * 120.00233 * 359.97438 * 12 11 10 14 Xx 1.81001 * 119.99929 * 179.97438 * 13 12 11 15 14 F 8.78769 * 144.08916 * 53.41111 * 4 1 2 16 15 F 1.60997 * 89.99960 * 135.00240 * 14 13 12 17 16 F 1.61003 * 90.00346 * 315.00256 * 14 13 12 18 17 F 1.60995 * 90.00327 * 225.00236 * 14 13 12 19 18 F 1.61009 * 90.00039 * 45.00197 * 14 13 12 20 19 C 1.38236 * 120.00052 * 359.95840 * 13 12 11 21 20 C 1.38227 * 119.99968 * 359.85823 * 20 13 12 22 21 C 1.50701 * 109.47086 * 55.00029 * 5 4 3 23 22 O 1.21917 * 119.99778 * 89.99961 * 22 5 4 24 23 O 1.21922 * 119.99752 * 270.00206 * 22 5 4 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 299.99993 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99822 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00178 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00290 * 2 1 3 30 29 H 1.09002 * 109.47367 * 300.00715 * 4 3 2 31 30 H 1.09000 * 109.46841 * 59.99911 * 4 3 2 32 31 H 1.08999 * 109.47008 * 175.00101 * 5 4 3 33 32 H 0.96997 * 120.00063 * 35.00494 * 6 5 4 34 33 H 1.07993 * 119.99856 * 359.97438 * 11 10 7 35 34 H 1.08004 * 119.99536 * 179.97438 * 12 11 10 36 35 H 1.07995 * 119.99922 * 180.02562 * 20 13 12 37 36 H 1.08006 * 120.00321 * 180.02562 * 21 20 13 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 8 2.0063 1.3474 0.0000 4 6 3.4308 1.4602 0.0006 5 6 3.8253 2.9385 0.0012 6 7 3.3877 3.5611 -1.2507 7 16 4.3061 4.7484 -1.9503 8 8 3.6396 5.1167 -3.1499 9 8 4.6182 5.6745 -0.9187 10 6 5.8311 4.0107 -2.4346 11 6 6.8963 3.9834 -1.5539 12 6 8.0929 3.4051 -1.9342 13 6 8.2242 2.8536 -3.1949 14 9 11.1829 1.4224 -4.1379 15 9 8.9902 0.8437 -4.3092 16 9 10.5923 3.3502 -3.0768 17 9 9.7040 2.8508 -5.1129 18 9 9.8785 1.3430 -2.2730 19 6 7.1586 2.8796 -4.0751 20 6 5.9608 3.4545 -3.6935 21 6 3.1670 3.6336 1.1650 22 8 3.7361 3.6916 2.2416 23 8 2.0652 4.1379 1.0299 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5139 -0.8900 27 1 1.8934 -0.5139 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 3.8333 0.9767 0.8907 30 1 3.8340 0.9766 -0.8892 31 1 4.9081 3.0256 0.0912 32 1 2.5600 3.2781 -1.6697 33 1 6.7938 4.4146 -0.5691 34 1 8.9252 3.3841 -1.2462 35 1 7.2610 2.4483 -5.0599 36 1 5.1281 3.4745 -4.3811 RHF calculation, no. of doubly occupied orbitals= 67 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