Wall clock time and date at job start Mon Jan 13 2020 20:53:31 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 1.52989 * 1 3 3 C 1.53000 * 109.47410 * 2 1 4 4 C 1.53007 * 109.47249 * 120.00158 * 2 1 3 5 5 C 1.50697 * 109.46981 * 299.99559 * 4 2 1 6 6 O 1.21929 * 120.00094 * 0.02562 * 5 4 2 7 7 O 1.21916 * 120.00237 * 179.97438 * 5 4 2 8 8 N 1.46499 * 109.47304 * 239.99998 * 2 1 3 9 9 S 1.65602 * 119.99893 * 51.44216 * 8 2 1 10 10 O 1.42103 * 106.40228 * 45.59362 * 9 8 2 11 11 O 1.42102 * 106.40407 * 178.51203 * 9 8 2 12 12 C 1.76200 * 107.21920 * 292.05099 * 9 8 2 13 13 C 1.38235 * 120.00044 * 280.00734 * 12 9 8 14 14 C 1.38237 * 119.99991 * 180.02562 * 13 12 9 15 15 C 1.38235 * 119.99781 * 359.97438 * 14 13 12 16 Xx 1.80994 * 119.99723 * 179.97438 * 15 14 13 17 16 F 8.62985 * 26.39316 * 231.66880 * 2 1 3 18 17 F 1.60998 * 90.00309 * 134.99874 * 16 15 14 19 18 F 1.61002 * 90.00171 * 314.99816 * 16 15 14 20 19 F 1.61001 * 90.00235 * 224.99951 * 16 15 14 21 20 F 1.60998 * 90.00340 * 45.00150 * 16 15 14 22 21 C 1.38230 * 120.00250 * 359.95838 * 15 14 13 23 22 C 1.38234 * 119.99997 * 99.73472 * 12 9 8 24 23 H 1.09000 * 109.47509 * 48.98015 * 1 2 3 25 24 H 1.09003 * 109.47426 * 168.98290 * 1 2 3 26 25 H 1.09006 * 109.47339 * 288.98320 * 1 2 3 27 26 H 1.09004 * 109.46834 * 71.20111 * 3 2 1 28 27 H 1.09003 * 109.47182 * 191.20189 * 3 2 1 29 28 H 1.09003 * 109.46942 * 311.20091 * 3 2 1 30 29 H 1.08996 * 109.47054 * 59.99732 * 4 2 1 31 30 H 1.09002 * 109.47029 * 179.97438 * 4 2 1 32 31 H 0.97002 * 120.00612 * 231.44884 * 8 2 1 33 32 H 1.08004 * 119.99929 * 359.97438 * 13 12 9 34 33 H 1.08001 * 119.99950 * 179.97438 * 14 13 12 35 34 H 1.08001 * 120.00099 * 180.02562 * 22 15 14 36 35 H 1.08002 * 119.99741 * 0.20724 * 23 12 9 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0399 -0.7213 1.2493 5 6 1.5377 -0.0109 2.4797 6 8 0.8364 0.9802 2.3679 7 8 1.8318 -0.4276 3.5870 8 7 2.0183 -0.6906 -1.1961 9 16 1.4515 -0.2587 -2.6910 10 8 1.4765 1.1615 -2.7347 11 8 2.1340 -1.0772 -3.6309 12 6 -0.2451 -0.7289 -2.7614 13 6 -0.5880 -2.0433 -3.0178 14 6 -1.9191 -2.4121 -3.0735 15 6 -2.9073 -1.4666 -2.8725 16 9 -6.2004 -2.3792 -3.0093 17 9 -4.9426 -1.0973 -1.6118 18 9 -4.3577 -2.8013 -4.2806 19 9 -4.9714 -0.6525 -3.8446 20 9 -4.3290 -3.2461 -2.0477 21 6 -2.5644 -0.1525 -2.6148 22 6 -1.2332 0.2155 -2.5548 23 1 -0.3634 0.6745 -0.7753 24 1 -0.3634 -1.0087 -0.1964 25 1 -0.3634 0.3343 0.9718 26 1 1.8488 1.8954 0.9729 27 1 3.1115 1.4490 -0.1996 28 1 1.5229 2.0107 -0.7732 29 1 1.6766 -1.7489 1.2493 30 1 3.1300 -0.7217 1.2490 31 1 2.6735 -1.4009 -1.1126 32 1 0.1841 -2.7819 -3.1753 33 1 -2.1870 -3.4389 -3.2742 34 1 -3.3364 0.5861 -2.4573 35 1 -0.9653 1.2422 -2.3535 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