Wall clock time and date at job start Wed Jan 15 2020 11:51:57 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 1.21593 * 1 3 3 N 1.34777 * 119.99923 * 2 1 4 4 C 1.46499 * 120.00065 * 359.97438 * 3 2 1 5 5 C 1.53004 * 109.47198 * 180.02562 * 4 3 2 6 6 N 1.46499 * 109.47198 * 179.97438 * 5 4 3 7 7 C 1.34777 * 119.99665 * 180.27868 * 6 5 4 8 8 O 1.21513 * 120.00315 * 359.72062 * 7 6 5 9 9 C 1.48102 * 119.99592 * 179.72360 * 7 6 5 10 10 C 1.39551 * 119.96458 * 359.72207 * 9 7 6 11 11 C 1.37946 * 119.90803 * 179.78368 * 10 9 7 12 12 C 1.39101 * 119.90526 * 0.47006 * 11 10 9 13 13 C 1.39433 * 120.34515 * 359.78570 * 12 11 10 14 14 C 1.37899 * 119.80076 * 359.97438 * 13 12 11 15 15 C 1.50550 * 107.92144 * 179.97438 * 13 12 11 16 16 O 1.42647 * 109.34835 * 359.97438 * 15 13 12 17 Xx 1.42087 * 108.79107 * 0.02562 * 16 15 13 18 17 O 1.41998 * 126.47458 * 179.97438 * 17 16 15 19 18 C 1.47512 * 120.00074 * 179.97438 * 2 1 3 20 19 N 1.31165 * 122.58041 * 179.70644 * 19 2 1 21 20 S 1.56195 * 108.93523 * 179.88977 * 20 19 2 22 21 N 1.69334 * 97.40010 * 0.33054 * 21 20 19 23 22 C 1.30928 * 106.29766 * 359.80868 * 22 21 20 24 23 O 1.35793 * 123.73717 * 179.97438 * 23 22 21 25 24 H 0.97000 * 119.99549 * 180.02562 * 3 2 1 26 25 H 1.08995 * 109.47424 * 60.00473 * 4 3 2 27 26 H 1.09006 * 109.46868 * 300.00024 * 4 3 2 28 27 H 1.09009 * 109.46730 * 59.99787 * 5 4 3 29 28 H 1.08998 * 109.46846 * 300.00332 * 5 4 3 30 29 H 0.97001 * 119.99790 * 359.97438 * 6 5 4 31 30 H 1.07995 * 120.04474 * 0.02562 * 10 9 7 32 31 H 1.08000 * 120.04919 * 180.22795 * 11 10 9 33 32 H 1.08001 * 120.01613 * 179.97438 * 14 13 12 34 33 H 1.09000 * 109.49954 * 119.98158 * 15 13 12 35 34 H 1.08994 * 109.50035 * 240.00952 * 15 13 12 36 35 H 0.96699 * 114.00487 * 359.97438 * 18 17 16 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 1.2159 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1573 2.4359 -0.0006 5 6 2.1516 3.5989 -0.0011 6 7 1.4191 4.8676 -0.0023 7 6 2.0930 6.0348 -0.0086 8 8 3.3081 6.0348 -0.0082 9 6 1.3525 7.3173 -0.0160 10 6 -0.0430 7.3164 -0.0223 11 6 -0.7316 8.5117 -0.0246 12 6 -0.0330 9.7145 -0.0306 13 6 1.3613 9.7193 -0.0298 14 6 2.0508 8.5251 -0.0224 15 6 1.8197 11.1533 -0.0378 16 8 0.6815 12.0132 -0.0441 17 8 -1.8340 11.6873 -0.0435 18 6 1.9535 -1.2775 0.0006 19 7 3.2638 -1.3365 -0.0051 20 16 3.7037 -2.8353 0.0003 21 7 2.1538 -3.5174 0.0010 22 6 1.3113 -2.5152 0.0011 23 8 -0.0384 -2.6646 0.0010 24 1 2.8598 1.1672 -0.0004 25 1 0.5304 2.4940 0.8891 26 1 0.5310 2.4934 -0.8909 27 1 2.7783 3.5407 -0.8911 28 1 2.7782 3.5415 0.8889 29 1 0.4491 4.8676 -0.0030 30 1 -0.5831 6.3812 -0.0213 31 1 -1.8116 8.5137 -0.0258 32 1 3.1308 8.5247 -0.0221 33 1 2.4190 11.3487 0.8515 34 1 2.4202 11.3384 -0.9284 35 1 -1.9118 12.6512 -0.0489 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET