Wall clock time and date at job start Wed Jan 15 2020 14:35:43 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 1.52999 * 1 3 3 H 1.08996 * 109.47110 * 2 1 4 4 C 1.52999 * 109.47245 * 120.00637 * 2 1 3 5 5 N 1.46503 * 109.47300 * 175.00177 * 4 2 1 6 6 C 1.34770 * 120.00036 * 179.97438 * 5 4 2 7 7 O 1.21593 * 119.99980 * 0.02562 * 6 5 4 8 8 C 1.47514 * 119.99938 * 179.97438 * 6 5 4 9 9 N 1.31170 * 122.58065 * 359.71949 * 8 6 5 10 10 S 1.56189 * 108.93782 * 179.88741 * 9 8 6 11 11 N 1.69340 * 97.39929 * 0.32128 * 10 9 8 12 12 C 1.30928 * 106.29638 * 359.81294 * 11 10 9 13 13 O 1.35797 * 123.73411 * 179.97438 * 12 11 10 14 14 N 1.46505 * 109.47062 * 240.00335 * 2 1 3 15 15 C 1.34774 * 119.99828 * 85.00118 * 14 2 1 16 16 O 1.21555 * 120.00131 * 0.02562 * 15 14 2 17 17 C 1.47856 * 119.99996 * 179.97438 * 15 14 2 18 18 C 1.39717 * 120.12748 * 0.02562 * 17 15 14 19 19 C 1.38066 * 120.23174 * 180.02562 * 18 17 15 20 20 C 1.38142 * 120.26909 * 359.97370 * 19 18 17 21 21 C 1.39600 * 119.89460 * 0.02750 * 20 19 18 22 22 C 1.38844 * 120.25682 * 0.02562 * 21 20 19 23 Xx 1.57052 * 106.89799 * 180.02562 * 21 20 19 24 23 O 1.41999 * 126.47630 * 179.97438 * 23 21 20 25 24 O 1.42092 * 107.04783 * 0.22544 * 23 21 20 26 25 C 1.42642 * 108.82065 * 359.63274 * 25 23 21 27 26 H 1.08994 * 109.47258 * 299.99598 * 1 2 3 28 27 H 1.09004 * 109.47257 * 59.99681 * 1 2 3 29 28 H 1.09003 * 109.46725 * 179.97438 * 1 2 3 30 29 H 1.08997 * 109.46827 * 295.00127 * 4 2 1 31 30 H 1.09000 * 109.47460 * 54.99869 * 4 2 1 32 31 H 0.97000 * 119.99894 * 0.02562 * 5 4 2 33 32 H 0.96993 * 120.00420 * 264.99809 * 14 2 1 34 33 H 1.08003 * 119.88530 * 0.02562 * 18 17 15 35 34 H 1.07994 * 119.86493 * 179.97438 * 19 18 17 36 35 H 1.07999 * 120.19491 * 179.97438 * 22 21 20 37 36 H 0.96700 * 114.00257 * 180.02562 * 24 23 21 38 37 H 1.09004 * 109.68383 * 240.27537 * 26 25 23 39 38 H 1.08991 * 109.27559 * 120.23481 * 26 25 23 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 1.5300 0.0000 0.0000 3 1 1.8933 1.0276 0.0000 4 6 2.0400 -0.7214 1.2491 5 7 3.5001 -0.8265 1.1905 6 6 4.1731 -1.4284 2.1910 7 8 3.5684 -1.8847 3.1421 8 6 5.6432 -1.5347 2.1316 9 7 6.3453 -1.0663 1.1275 10 16 7.8588 -1.3462 1.3930 11 7 7.6774 -2.1309 2.8827 12 6 6.3929 -2.1460 3.1360 13 8 5.8509 -2.6965 4.2528 14 7 2.0183 -0.6906 -1.1963 15 6 2.1470 -0.0181 -2.3571 16 8 1.8584 1.1614 -2.4115 17 6 2.6404 -0.7149 -3.5643 18 6 2.9734 -2.0705 -3.5047 19 6 3.4349 -2.7231 -4.6305 20 6 3.5703 -2.0412 -5.8242 21 6 3.2399 -0.6866 -5.8931 22 6 2.7761 -0.0214 -4.7661 23 8 3.3068 1.0770 -7.8980 24 8 3.9768 -1.3625 -8.0827 25 6 4.0360 -2.4731 -7.1894 26 1 -0.3633 0.5137 0.8900 27 1 -0.3634 0.5139 -0.8900 28 1 -0.3633 -1.0277 -0.0005 29 1 1.7516 -0.1585 2.1369 30 1 1.6054 -1.7199 1.2950 31 1 3.9825 -0.4621 0.4319 32 1 2.2490 -1.6316 -1.1528 33 1 2.8696 -2.6097 -2.5747 34 1 3.6910 -3.7709 -4.5776 35 1 2.5212 1.0267 -4.8204 36 1 3.5286 1.1603 -8.8356 37 1 5.0609 -2.8386 -7.1255 38 1 3.3888 -3.2678 -7.5601 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE