Wall clock time and date at job start Mon Jan 20 2020 11:57:47 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 1.17398 * 1 3 3 C 1.47203 * 179.97438 * 2 1 4 4 C 1.53001 * 109.46765 * 160.43044 * 3 2 1 5 5 S 1.81405 * 109.47150 * 180.02562 * 4 3 2 6 6 O 1.42094 * 110.54299 * 68.36826 * 5 4 3 7 7 O 1.42098 * 110.53795 * 291.62215 * 5 4 3 8 8 N 1.65592 * 104.44741 * 179.97438 * 5 4 3 9 9 C 1.34786 * 119.99733 * 180.02562 * 8 5 4 10 10 O 1.21278 * 119.99687 * 359.97438 * 9 8 5 11 11 C 1.50697 * 119.99814 * 179.97438 * 9 8 5 12 12 C 1.50707 * 109.46758 * 179.97438 * 11 9 8 13 13 C 1.38211 * 119.99804 * 264.99729 * 12 11 9 14 14 C 1.38260 * 119.99987 * 180.02562 * 13 12 11 15 15 C 1.38215 * 119.99681 * 359.96198 * 14 13 12 16 16 C 1.38256 * 120.00141 * 359.97114 * 15 14 13 17 17 C 1.38211 * 120.00062 * 0.28711 * 16 15 14 18 18 C 1.50693 * 120.00162 * 179.71972 * 17 16 15 19 19 C 1.47199 * 109.47201 * 264.99553 * 18 17 16 20 20 N 9.34086 * 122.73316 * 315.21815 * 3 1 2 21 21 H 4.44649 * 5.63248 * 179.97438 * 4 1 2 22 22 H 1.08997 * 109.47198 * 40.43146 * 3 2 1 23 23 H 1.09000 * 109.46787 * 280.42251 * 3 2 1 24 24 H 1.08999 * 109.47419 * 59.99359 * 4 3 2 25 25 H 1.09011 * 109.46886 * 299.99598 * 4 3 2 26 26 H 1.09000 * 109.47310 * 59.99893 * 11 9 8 27 27 H 1.08995 * 109.47124 * 299.99711 * 11 9 8 28 28 H 1.08002 * 120.00383 * 0.02562 * 13 12 11 29 29 H 1.07996 * 119.99840 * 179.97438 * 14 13 12 30 30 H 1.07999 * 119.99782 * 179.97438 * 15 14 13 31 31 H 1.08002 * 119.99676 * 180.02562 * 16 15 14 32 32 H 1.09004 * 109.47386 * 24.99976 * 18 17 16 33 33 H 1.09007 * 109.47380 * 144.99612 * 18 17 16 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 1.1740 0.0000 0.0000 3 6 2.6460 0.0007 0.0000 4 6 3.1553 1.3601 -0.4832 5 16 4.9694 1.3608 -0.4839 6 8 5.4679 0.4846 -1.4854 7 8 5.4685 1.3131 0.8456 8 7 5.3817 2.8717 -1.0217 9 6 6.6801 3.2124 -1.1438 10 8 7.5462 2.4125 -0.8595 11 6 7.0554 4.5872 -1.6338 12 6 8.5566 4.7121 -1.6785 13 6 9.2359 5.2674 -0.6106 14 6 10.6131 5.3825 -0.6518 15 6 11.3105 4.9413 -1.7606 16 6 10.6310 4.3845 -2.8282 17 6 9.2539 4.2744 -2.7892 18 6 8.5127 3.6732 -3.9555 19 6 8.0501 4.7475 -4.8492 20 7 7.6983 -5.5753 5.5349 21 1 -1.0502 -0.0005 0.0000 22 1 3.0097 -0.7814 -0.6665 23 1 3.0094 -0.1851 1.0107 24 1 2.7915 2.1422 0.1832 25 1 2.7919 1.5459 -1.4940 26 1 6.6487 5.3380 -0.9562 27 1 6.6477 4.7407 -2.6329 28 1 8.6910 5.6116 0.2560 29 1 11.1439 5.8168 0.1824 30 1 12.3862 5.0315 -1.7930 31 1 11.1761 4.0394 -3.6944 32 1 9.1777 3.0057 -4.5036 33 1 7.6541 3.1103 -3.5892 RHF calculation, no. of doubly occupied orbitals= 52 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