Wall clock time and date at job start Mon Jan 20 2020 12:07:26 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 1.50702 * 1 3 3 C 1.38234 * 120.00257 * 2 1 4 4 C 1.38238 * 119.99675 * 180.25732 * 3 2 1 5 5 C 1.38228 * 120.00110 * 359.52133 * 4 3 2 6 6 C 1.50706 * 119.99981 * 180.21342 * 5 4 3 7 7 S 1.81393 * 109.46996 * 270.21769 * 6 5 4 8 8 O 1.42105 * 110.54761 * 291.62065 * 7 6 5 9 9 O 1.42102 * 110.54511 * 68.37933 * 7 6 5 10 10 N 1.65603 * 104.44720 * 180.02562 * 7 6 5 11 11 C 1.34781 * 120.00018 * 179.97438 * 10 7 6 12 12 O 1.21280 * 119.99786 * 0.02562 * 11 10 7 13 13 C 1.50699 * 119.99922 * 179.97438 * 11 10 7 14 14 H 1.09004 * 115.54850 * 34.28354 * 13 11 10 15 15 C 1.53001 * 117.50341 * 248.60854 * 13 11 10 16 16 C 1.52997 * 117.49801 * 179.97438 * 13 11 10 17 17 H 1.09004 * 117.50218 * 0.02562 * 16 13 11 18 18 C 1.47202 * 117.50230 * 214.98128 * 16 13 11 19 19 N 9.96307 * 156.00873 * 171.45101 * 5 1 2 20 20 C 1.38234 * 120.00090 * 0.43562 * 5 4 3 21 21 C 1.38235 * 119.99522 * 179.97438 * 2 1 3 22 22 H 1.09002 * 109.46776 * 89.99941 * 1 2 3 23 23 H 1.08993 * 109.47429 * 210.00613 * 1 2 3 24 24 H 1.08998 * 109.46961 * 330.00864 * 1 2 3 25 25 H 1.08002 * 119.99744 * 359.97115 * 3 2 1 26 26 H 1.08004 * 119.99577 * 179.72816 * 4 3 2 27 27 H 1.08998 * 109.46741 * 30.21633 * 6 5 4 28 28 H 1.09001 * 109.46713 * 150.22038 * 6 5 4 29 29 H 1.09004 * 117.49434 * 0.02562 * 15 13 11 30 30 H 1.08997 * 117.50006 * 145.02418 * 15 13 11 31 31 H 1.08001 * 120.00324 * 179.78918 * 20 5 4 32 32 H 1.07996 * 120.00471 * 0.02562 * 21 2 1 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 1.5070 0.0000 0.0000 3 6 2.1982 1.1971 0.0000 4 6 3.5806 1.1970 -0.0054 5 6 4.2717 -0.0001 -0.0008 6 6 5.7787 -0.0002 -0.0018 7 16 6.3822 -0.0010 -1.7124 8 8 6.0857 -1.2383 -2.3453 9 8 6.0858 1.2357 -2.3463 10 7 8.0320 -0.0018 -1.5685 11 6 8.8048 -0.0030 -2.6727 12 8 8.2919 -0.0031 -3.7717 13 6 10.3061 -0.0031 -2.5418 14 1 10.7037 -0.5563 -1.6908 15 6 11.0531 1.2600 -2.9747 16 6 11.1277 -0.0051 -3.8324 17 1 10.5825 -0.0059 -4.7762 18 6 12.3951 -0.7539 -3.8301 19 7 13.3740 4.0055 -0.6046 20 6 3.5805 -1.1973 0.0001 21 6 2.1981 -1.1972 0.0005 22 1 -0.3633 0.0000 -1.0277 23 1 -0.3634 -0.8898 0.5139 24 1 -0.3633 0.8901 0.5137 25 1 1.6582 2.1324 -0.0005 26 1 4.1206 2.1323 -0.0098 27 1 6.1424 0.8900 0.5114 28 1 6.1423 -0.8901 0.5122 29 1 10.4587 2.0912 -3.3539 30 1 11.9425 1.5376 -2.4089 31 1 4.1204 -2.1326 0.0003 32 1 1.6581 -2.1325 0.0005 RHF calculation, no. of doubly occupied orbitals= 50 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET