Wall clock time and date at job start Tue Jan 14 2020 11:54:21 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 O 2 2 C 1.21283 * 1 3 3 C 1.50706 * 119.99503 * 2 1 4 4 S 1.80996 * 109.47276 * 0.02562 * 3 2 1 5 5 C 1.76205 * 100.00050 * 180.02562 * 4 3 2 6 6 N 1.30181 * 125.67336 * 359.68611 * 5 4 3 7 7 N 1.40173 * 108.03062 * 179.91782 * 6 5 4 8 8 C 1.34905 * 107.40944 * 0.34906 * 7 6 5 9 9 O 1.21829 * 126.21359 * 179.77063 * 8 7 6 10 10 N 1.34787 * 107.57610 * 359.79878 * 8 7 6 11 11 N 1.34769 * 120.00179 * 179.97438 * 2 1 3 12 12 C 1.46496 * 120.00209 * 0.02562 * 11 2 1 13 13 C 1.52998 * 109.47238 * 179.97438 * 12 11 2 14 14 N 1.46506 * 109.47237 * 179.97438 * 13 12 11 15 15 C 1.34773 * 119.99969 * 179.72043 * 14 13 12 16 16 O 1.21281 * 120.00220 * 0.02562 * 15 14 13 17 17 C 1.50706 * 120.00080 * 180.02562 * 15 14 13 18 18 C 1.52992 * 109.47274 * 180.02562 * 17 15 14 19 19 O 1.42666 * 109.49913 * 294.22425 * 18 17 15 20 Xx 1.42027 * 108.83782 * 240.00072 * 19 18 17 21 20 O 1.42005 * 126.48483 * 179.97438 * 20 19 18 22 21 C 1.57022 * 107.03533 * 0.03588 * 20 19 18 23 22 C 1.39042 * 132.97909 * 179.97438 * 22 20 19 24 23 C 1.38108 * 119.71220 * 180.02562 * 23 22 20 25 24 C 1.38352 * 120.05553 * 359.97240 * 24 23 22 26 25 C 1.38404 * 120.38139 * 0.02622 * 25 24 23 27 26 C 1.37935 * 120.07696 * 359.97438 * 26 25 24 28 27 H 1.09001 * 109.46564 * 120.00303 * 3 2 1 29 28 H 1.08998 * 109.47012 * 239.99357 * 3 2 1 30 29 H 0.97002 * 126.29830 * 180.14960 * 7 6 5 31 30 H 0.97005 * 119.99982 * 180.02562 * 11 2 1 32 31 H 1.09000 * 109.47435 * 59.99790 * 12 11 2 33 32 H 1.09002 * 109.46784 * 299.99425 * 12 11 2 34 33 H 1.09001 * 109.47671 * 59.99927 * 13 12 11 35 34 H 1.08998 * 109.47454 * 299.99925 * 13 12 11 36 35 H 0.97005 * 119.99811 * 0.02562 * 14 13 12 37 36 H 1.09004 * 109.46762 * 300.00389 * 17 15 14 38 37 H 1.08998 * 109.46924 * 59.99727 * 17 15 14 39 38 H 1.08998 * 109.50404 * 54.29522 * 18 17 15 40 39 H 0.96698 * 114.00055 * 0.06281 * 21 20 19 41 40 H 1.07998 * 120.14323 * 0.03851 * 23 22 20 42 41 H 1.08005 * 119.97134 * 179.97438 * 24 23 22 43 42 H 1.08000 * 119.81025 * 180.02562 * 25 24 23 44 43 H 1.08005 * 119.96130 * 180.02562 * 26 25 24 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 16 0.7900 2.6809 0.0008 5 6 1.9100 4.0411 -0.0001 6 7 3.2090 3.9550 0.0047 7 7 3.7301 5.2563 0.0000 8 6 2.6852 6.1095 0.0000 9 8 2.7494 7.3261 0.0005 10 7 1.5572 5.3717 0.0001 11 7 1.8867 -1.1671 0.0005 12 6 1.1543 -2.4359 0.0005 13 6 2.1486 -3.5987 0.0005 14 7 1.4162 -4.8675 0.0011 15 6 2.0901 -6.0346 -0.0044 16 8 3.3029 -6.0346 -0.0095 17 6 1.3367 -7.3399 -0.0044 18 6 2.3309 -8.5027 -0.0107 19 8 3.0551 -8.5034 -1.2398 20 8 3.3590 -10.1288 -3.1628 21 6 1.8561 -10.5757 -1.0006 22 6 1.2896 -11.8385 -1.1340 23 6 0.4573 -12.3234 -0.1443 24 6 0.1900 -11.5546 0.9745 25 6 0.7522 -10.2972 1.1105 26 6 1.5850 -9.8025 0.1285 27 1 2.5929 1.3629 0.8900 28 1 2.5930 1.3629 -0.8899 29 1 4.6693 5.4987 0.0000 30 1 2.8568 -1.1671 0.0009 31 1 0.5280 -2.4939 -0.8896 32 1 0.5274 -2.4934 0.8904 33 1 2.7753 -3.5410 0.8905 34 1 2.7753 -3.5410 -0.8894 35 1 0.4461 -4.8676 0.0011 36 1 0.7137 -7.3997 0.8881 37 1 0.7063 -7.3955 -0.8919 38 1 3.0263 -8.3914 0.8213 39 1 3.9363 -9.4679 -3.5689 40 1 1.4997 -12.4376 -2.0076 41 1 0.0147 -13.3035 -0.2438 42 1 -0.4611 -11.9379 1.7463 43 1 0.5393 -9.7031 1.9869 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 No. of singly occupied orbitals= 1 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) 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