Wall clock time and date at job start Mon Jan 13 2020 20:33:20 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 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 N 1.46503 * 109.47079 * 125.00109 * 3 2 1 5 5 C 1.46494 * 120.00100 * 85.00069 * 4 3 2 6 6 C 1.52997 * 109.47341 * 84.99752 * 5 4 3 7 7 C 1.50706 * 109.47303 * 179.97438 * 6 5 4 8 8 O 1.21922 * 119.99633 * 0.02562 * 7 6 5 9 9 O 1.21921 * 119.99983 * 179.97438 * 7 6 5 10 10 S 1.65597 * 120.00054 * 264.99830 * 4 3 2 11 11 O 1.42092 * 106.40476 * 203.54098 * 10 4 3 12 12 O 1.42108 * 106.40021 * 336.46257 * 10 4 3 13 13 C 1.76199 * 107.21917 * 89.99846 * 10 4 3 14 14 C 1.38238 * 119.99991 * 270.27569 * 13 10 4 15 15 C 1.38230 * 119.99646 * 179.97438 * 14 13 10 16 16 C 1.38239 * 120.00704 * 359.97438 * 15 14 13 17 Xx 1.80994 * 120.00426 * 179.97438 * 16 15 14 18 17 F 8.17531 * 74.48766 * 116.90467 * 2 1 3 19 18 F 1.61001 * 89.99871 * 135.00262 * 17 16 15 20 19 F 1.60993 * 89.99980 * 315.00077 * 17 16 15 21 20 F 1.61001 * 89.99965 * 225.00152 * 17 16 15 22 21 F 1.61001 * 90.00035 * 45.00152 * 17 16 15 23 22 C 1.38237 * 119.99522 * 359.95743 * 16 15 14 24 23 C 1.38237 * 120.00030 * 359.85669 * 23 16 15 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 28 27 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 29 28 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 30 29 H 1.08995 * 109.47072 * 205.00017 * 5 4 3 31 30 H 1.09006 * 109.47324 * 324.99918 * 5 4 3 32 31 H 1.08995 * 109.47254 * 300.00154 * 6 5 4 33 32 H 1.09006 * 109.47110 * 60.00259 * 6 5 4 34 33 H 1.07992 * 120.00212 * 359.97438 * 14 13 10 35 34 H 1.08004 * 119.99762 * 179.97438 * 15 14 13 36 35 H 1.07994 * 120.00181 * 180.02562 * 23 16 15 37 36 H 1.07999 * 120.00362 * 180.02562 * 24 23 16 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 7 2.9938 1.3318 1.1314 5 6 4.3217 0.7267 1.0024 6 6 5.2842 1.7377 0.3762 7 6 6.6505 1.1155 0.2441 8 8 6.8368 -0.0307 0.6158 9 8 7.5691 1.7578 -0.2355 10 16 2.5444 2.0461 2.5562 11 8 3.7471 2.4096 3.2198 12 8 1.5227 2.9793 2.2324 13 6 1.7859 0.8020 3.5469 14 6 0.4238 0.5830 3.4585 15 6 -0.1710 -0.3934 4.2353 16 6 0.5961 -1.1513 5.1003 17 9 -0.8764 -3.5646 7.0248 18 9 1.0051 -3.4500 5.7456 19 9 -1.3710 -1.4085 6.4903 20 9 0.6538 -1.9215 7.3963 21 9 -1.0199 -2.9370 4.8397 22 6 1.9583 -0.9332 5.1877 23 6 2.5539 0.0406 4.4080 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 1.8499 -0.9354 0.0004 27 1 2.6213 1.4026 -0.9314 28 1 1.3586 2.1316 0.0896 29 1 4.6873 0.4393 1.9881 30 1 4.2584 -0.1565 0.3666 31 1 4.9186 2.0252 -0.6095 32 1 5.3477 2.6209 1.0120 33 1 -0.1754 1.1747 2.7825 34 1 -1.2353 -0.5642 4.1665 35 1 2.5578 -1.5255 5.8631 36 1 3.6182 0.2107 4.4760 RHF calculation, no. of doubly occupied orbitals= 66 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