Wall clock time and date at job start Wed Jan 15 2020 15:23:31 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 1.53002 * 1 3 3 H 1.09008 * 109.47076 * 2 1 4 4 C 1.53004 * 109.47301 * 240.00368 * 2 1 3 5 5 N 1.46500 * 109.47494 * 184.99759 * 4 2 1 6 6 C 1.34767 * 120.00067 * 179.97438 * 5 4 2 7 7 O 1.21595 * 120.00185 * 0.02562 * 6 5 4 8 8 C 1.47510 * 119.99887 * 179.97438 * 6 5 4 9 9 N 1.31174 * 122.58200 * 359.71272 * 8 6 5 10 10 S 1.56195 * 108.93810 * 179.88786 * 9 8 6 11 11 N 1.69345 * 97.39818 * 0.32503 * 10 9 8 12 12 C 1.30920 * 106.29865 * 359.81169 * 11 10 9 13 13 O 1.35794 * 123.73889 * 179.97438 * 12 11 10 14 14 N 1.46499 * 109.47412 * 120.00463 * 2 1 3 15 15 C 1.34779 * 119.99872 * 275.00075 * 14 2 1 16 16 O 1.21551 * 119.99552 * 359.97438 * 15 14 2 17 17 C 1.47849 * 119.99845 * 180.02562 * 15 14 2 18 18 C 1.39717 * 120.13254 * 359.97438 * 17 15 14 19 19 C 1.38065 * 120.23604 * 179.97438 * 18 17 15 20 20 C 1.38136 * 120.26930 * 0.02562 * 19 18 17 21 21 C 1.39604 * 119.89228 * 0.02562 * 20 19 18 22 22 C 1.38845 * 120.25550 * 359.97438 * 21 20 19 23 Xx 1.57052 * 106.89823 * 179.97438 * 21 20 19 24 23 O 1.42002 * 126.47652 * 180.02562 * 23 21 20 25 24 O 1.42094 * 107.04969 * 359.97438 * 23 21 20 26 25 C 1.42637 * 108.81617 * 0.02562 * 25 23 21 27 26 H 1.08991 * 109.46822 * 299.99525 * 1 2 3 28 27 H 1.08994 * 109.47097 * 59.99842 * 1 2 3 29 28 H 1.09002 * 109.46653 * 179.97438 * 1 2 3 30 29 H 1.08997 * 109.46833 * 305.00066 * 4 2 1 31 30 H 1.09005 * 109.46855 * 64.99528 * 4 2 1 32 31 H 0.96999 * 119.99187 * 359.97438 * 5 4 2 33 32 H 0.96996 * 120.00292 * 94.99795 * 14 2 1 34 33 H 1.08004 * 119.87687 * 0.25836 * 18 17 15 35 34 H 1.08000 * 119.86060 * 179.97438 * 19 18 17 36 35 H 1.07997 * 120.19250 * 179.97438 * 22 21 20 37 36 H 0.96695 * 113.99960 * 179.97438 * 24 23 21 38 37 H 1.08996 * 109.50061 * 240.00539 * 26 25 23 39 38 H 1.09007 * 109.46299 * 119.96985 * 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 1.8934 1.0277 0.0000 4 6 2.0401 -0.7212 -1.2493 5 7 3.5001 -0.8263 -1.1907 6 6 4.1730 -1.4290 -2.1908 7 8 3.5684 -1.8851 -3.1421 8 6 5.6432 -1.5343 -2.1320 9 7 6.3464 -1.0546 -1.1340 10 16 7.8592 -1.3422 -1.3954 11 7 7.6775 -2.1293 -2.8838 12 6 6.3929 -2.1462 -3.1361 13 8 5.8507 -2.6981 -4.2521 14 7 2.0184 -0.6907 1.1961 15 6 2.1471 -0.0184 2.3571 16 8 1.8584 1.1611 2.4116 17 6 2.6406 -0.7153 3.5641 18 6 2.9737 -2.0709 3.5043 19 6 3.4352 -2.7237 4.6300 20 6 3.5706 -2.0420 5.8238 21 6 3.2392 -0.6877 5.8931 22 6 2.7742 -0.0226 4.7665 23 8 3.3056 1.0756 7.8984 24 8 3.9822 -1.3623 8.0811 25 6 4.0370 -2.4738 7.1888 26 1 -0.3632 0.5137 0.8900 27 1 -0.3633 0.5138 -0.8899 28 1 -0.3633 -1.0277 -0.0005 29 1 1.6054 -1.7197 -1.2952 30 1 1.7516 -0.1582 -2.1370 31 1 3.9824 -0.4620 -0.4320 32 1 2.2491 -1.6318 1.1525 33 1 2.8742 -2.6088 2.5731 34 1 3.6906 -3.7717 4.5771 35 1 2.5177 1.0250 4.8214 36 1 3.5278 1.1588 8.8358 37 1 3.3908 -3.2697 7.5589 38 1 5.0624 -2.8380 7.1249 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