Wall clock time and date at job start Mon Jan 13 2020 19:38:10 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 N 1.46496 * 1 3 3 C 1.46501 * 119.99967 * 2 1 4 4 C 1.50702 * 115.55202 * 90.51805 * 3 2 1 5 5 O 1.21926 * 120.00038 * 357.72253 * 4 3 2 6 6 O 1.21919 * 120.00111 * 177.72879 * 4 3 2 7 7 C 1.52995 * 117.49678 * 236.21966 * 3 2 1 8 8 C 1.53000 * 60.00212 * 107.49122 * 7 3 2 9 9 S 1.65603 * 119.99936 * 179.97438 * 2 1 3 10 10 O 1.42101 * 106.40175 * 197.64365 * 9 2 1 11 11 O 1.42098 * 106.40359 * 330.56189 * 9 2 1 12 12 C 1.76192 * 107.21587 * 84.10532 * 9 2 1 13 13 C 1.38219 * 119.99829 * 274.57612 * 12 9 2 14 14 C 1.38261 * 119.99878 * 180.02562 * 13 12 9 15 15 C 1.38212 * 120.00053 * 359.97438 * 14 13 12 16 16 C 1.38254 * 120.00242 * 359.97438 * 15 14 13 17 Xx 1.80997 * 120.00263 * 179.97438 * 16 15 14 18 17 F 7.56798 * 130.50549 * 256.58695 * 2 1 3 19 18 F 1.61005 * 89.99804 * 314.99680 * 17 16 15 20 19 F 1.60995 * 90.00168 * 134.99775 * 17 16 15 21 20 F 1.60997 * 90.00016 * 44.99492 * 17 16 15 22 21 F 1.61000 * 89.99957 * 224.99833 * 17 16 15 23 22 C 1.38218 * 119.99879 * 359.81002 * 16 15 14 24 23 H 1.09005 * 109.46697 * 90.00292 * 1 2 3 25 24 H 1.08997 * 109.47591 * 210.00269 * 1 2 3 26 25 H 1.09001 * 109.47229 * 330.00742 * 1 2 3 27 26 H 1.09000 * 117.50394 * 214.97755 * 7 3 2 28 27 H 1.08998 * 117.50031 * 0.02562 * 7 3 2 29 28 H 1.09005 * 117.49980 * 252.51737 * 8 7 3 30 29 H 1.09001 * 117.50078 * 107.48521 * 8 7 3 31 30 H 1.08000 * 119.99906 * 359.97438 * 13 12 9 32 31 H 1.08000 * 119.99407 * 179.97438 * 14 13 12 33 32 H 1.08000 * 119.99738 * 179.97438 * 15 14 13 34 33 H 1.08001 * 120.00316 * 180.02562 * 23 16 15 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.5331 1.8255 1.3596 5 8 2.1602 1.2453 2.3650 6 8 3.1775 2.8562 1.4541 7 6 3.2041 1.5032 -1.1280 8 6 1.8792 2.2682 -1.1139 9 16 2.2930 -1.4342 0.0006 10 8 3.6186 -1.1320 0.4137 11 8 1.4655 -2.3750 0.6710 12 6 2.4040 -1.9730 -1.6732 13 6 1.3715 -2.7001 -2.2351 14 6 1.4589 -3.1234 -3.5484 15 6 2.5784 -2.8189 -4.2996 16 6 3.6107 -2.0906 -3.7379 17 9 6.3805 -1.3348 -5.5973 18 9 5.1218 -3.2065 -5.2675 19 9 5.0323 -0.1786 -4.1754 20 9 4.1343 -1.2745 -5.9578 21 9 6.0198 -2.1106 -3.4851 22 6 3.5214 -1.6637 -2.4264 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3634 -0.8899 0.5138 25 1 -0.3634 0.8901 0.5137 26 1 4.1095 2.0602 -0.8870 27 1 3.3211 0.7137 -1.8703 28 1 1.1247 1.9818 -1.8466 29 1 1.9129 3.3285 -0.8633 30 1 0.4970 -2.9384 -1.6479 31 1 0.6523 -3.6919 -3.9872 32 1 2.6468 -3.1499 -5.3253 33 1 4.3276 -1.0944 -1.9877 RHF calculation, no. of doubly occupied orbitals= 63 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