Wall clock time and date at job start Mon Jan 20 2020 12:23:55 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.50699 * 1 3 3 C 1.38229 * 120.00230 * 2 1 4 4 C 1.38238 * 120.00124 * 180.28369 * 3 2 1 5 5 C 1.38234 * 119.99675 * 359.45911 * 4 3 2 6 6 C 1.50703 * 120.00257 * 180.27927 * 5 4 3 7 7 C 1.53007 * 109.46640 * 90.00059 * 6 5 4 8 8 S 1.81403 * 109.46763 * 180.02562 * 7 6 5 9 9 O 1.42097 * 110.54373 * 291.62683 * 8 7 6 10 10 O 1.42106 * 110.54392 * 68.37985 * 8 7 6 11 11 N 1.65605 * 104.45000 * 180.02562 * 8 7 6 12 12 C 1.34770 * 119.99949 * 180.02562 * 11 8 7 13 13 O 1.21278 * 120.00343 * 359.97438 * 12 11 8 14 14 C 1.50702 * 119.99630 * 180.02562 * 12 11 8 15 15 H 1.08994 * 115.55729 * 34.41281 * 14 12 11 16 16 C 1.53004 * 117.49341 * 248.74310 * 14 12 11 17 17 C 1.53002 * 117.49641 * 180.08781 * 14 12 11 18 18 H 1.09000 * 117.50071 * 359.97438 * 17 14 12 19 19 C 1.47202 * 117.49582 * 214.97801 * 17 14 12 20 20 N 9.98475 * 131.74928 * 30.78356 * 6 1 2 21 21 C 1.38234 * 120.00240 * 0.26327 * 5 4 3 22 22 C 1.38234 * 119.99755 * 179.72365 * 2 1 3 23 23 H 1.08998 * 109.46800 * 270.28156 * 1 2 3 24 24 H 1.09007 * 109.47085 * 30.27493 * 1 2 3 25 25 H 1.08997 * 109.47544 * 150.28201 * 1 2 3 26 26 H 1.08004 * 120.00244 * 0.02562 * 3 2 1 27 27 H 1.08002 * 120.00519 * 179.74530 * 4 3 2 28 28 H 1.08988 * 109.47584 * 210.00457 * 6 5 4 29 29 H 1.09000 * 109.47013 * 330.00974 * 6 5 4 30 30 H 1.08994 * 109.47443 * 300.00009 * 7 6 5 31 31 H 1.09000 * 109.46671 * 60.00704 * 7 6 5 32 32 H 1.09001 * 117.50252 * 359.97438 * 16 14 12 33 33 H 1.09005 * 117.49613 * 145.02517 * 16 14 12 34 34 H 1.07997 * 120.00460 * 180.02562 * 21 5 4 35 35 H 1.08001 * 120.00274 * 0.02562 * 22 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 1.1971 -0.0059 5 6 4.2717 -0.0001 -0.0006 6 6 5.7787 -0.0002 -0.0007 7 6 6.2887 0.0062 1.4419 8 16 8.1027 0.0068 1.4418 9 8 8.6018 -1.2321 0.9568 10 8 8.6010 1.2419 0.9461 11 7 8.5160 0.0132 3.0454 12 6 9.8144 0.0156 3.4067 13 8 10.6802 0.0126 2.5574 14 6 10.1905 0.0209 4.8660 15 1 9.5227 -0.5332 5.5256 16 6 10.8421 1.2882 5.4229 17 6 11.6810 0.0254 5.2114 18 1 12.3896 0.0242 4.3831 19 6 12.1033 -0.7185 6.4093 20 7 12.4266 -6.4003 -3.8139 21 6 3.5805 -1.1972 0.0052 22 6 2.1981 -1.1972 0.0058 23 1 -0.3633 0.0051 1.0277 24 1 -0.3633 0.8876 -0.5181 25 1 -0.3634 -0.8925 -0.5094 26 1 1.6582 2.1325 0.0004 27 1 4.1206 2.1323 -0.0101 28 1 6.1420 -0.8924 -0.5105 29 1 6.1421 0.8875 -0.5184 30 1 5.9255 0.8985 1.9517 31 1 5.9253 -0.8815 1.9596 32 1 10.9992 2.1180 4.7338 33 1 10.6033 1.5676 6.4492 34 1 4.1204 -2.1326 0.0099 35 1 1.6581 -2.1325 0.0099 RHF calculation, no. of doubly occupied orbitals= 53 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