Wall clock time and date at job start Mon Jan 13 2020 21:16:02 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 1.53003 * 1 3 3 C 1.53008 * 109.47325 * 2 1 4 4 C 1.52997 * 109.47198 * 59.99523 * 3 2 1 5 5 C 1.53008 * 109.46862 * 60.00447 * 4 3 2 6 6 C 1.50696 * 109.47019 * 180.02562 * 3 2 1 7 7 O 1.21929 * 119.99764 * 149.99785 * 6 3 2 8 8 O 1.21921 * 120.00249 * 329.99318 * 6 3 2 9 9 C 1.50707 * 109.46431 * 299.99931 * 3 2 1 10 10 O 1.21280 * 119.99556 * 118.20853 * 9 3 2 11 11 N 1.34772 * 119.99983 * 298.19921 * 9 3 2 12 12 C 1.46498 * 120.00133 * 5.36269 * 11 9 3 13 13 C 1.46504 * 119.99722 * 185.35902 * 11 9 3 14 14 C 1.50700 * 109.46701 * 90.00635 * 13 11 9 15 15 C 1.38214 * 119.99697 * 270.26540 * 14 13 11 16 16 C 1.38252 * 119.99760 * 180.02562 * 15 14 13 17 17 C 1.38215 * 120.00600 * 359.97438 * 16 15 14 18 18 C 1.38258 * 119.99585 * 359.97438 * 17 16 15 19 Xx 1.80999 * 120.00017 * 179.97438 * 18 17 16 20 19 F 9.69946 * 125.46545 * 293.98563 * 2 1 3 21 20 F 1.60993 * 89.99919 * 314.99900 * 19 18 17 22 21 F 1.61002 * 90.00145 * 135.00036 * 19 18 17 23 22 F 1.60998 * 90.00090 * 45.00076 * 19 18 17 24 23 F 1.61002 * 89.99974 * 224.99753 * 19 18 17 25 24 C 1.38219 * 119.99828 * 359.81138 * 18 17 16 26 25 H 1.08992 * 109.47300 * 180.02562 * 1 2 3 27 26 H 1.09001 * 109.47123 * 300.00458 * 1 2 3 28 27 H 1.09000 * 109.46854 * 60.00173 * 1 2 3 29 28 H 1.09000 * 109.46854 * 119.99827 * 2 1 3 30 29 H 1.08997 * 109.47206 * 240.00047 * 2 1 3 31 30 H 1.09001 * 109.47131 * 180.02562 * 4 3 2 32 31 H 1.08996 * 109.47139 * 300.00661 * 4 3 2 33 32 H 1.09001 * 109.47107 * 299.99843 * 5 4 3 34 33 H 1.08996 * 109.47068 * 60.00171 * 5 4 3 35 34 H 1.09001 * 109.46916 * 179.97438 * 5 4 3 36 35 H 1.09003 * 109.47030 * 86.71650 * 12 11 9 37 36 H 1.08996 * 109.47202 * 206.71744 * 12 11 9 38 37 H 1.09002 * 109.47364 * 326.71751 * 12 11 9 39 38 H 1.08998 * 109.46612 * 209.99846 * 13 11 9 40 39 H 1.08997 * 109.47245 * 330.00065 * 13 11 9 41 40 H 1.08005 * 120.00042 * 359.97438 * 15 14 13 42 41 H 1.08007 * 119.99717 * 179.97438 * 16 15 14 43 42 H 1.07991 * 120.00578 * 179.97438 * 17 16 15 44 43 H 1.07998 * 119.99571 * 179.97438 * 25 18 17 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 6 2.0401 1.4426 0.0000 4 6 1.5301 2.1639 1.2491 5 6 2.0401 1.4426 2.4985 6 6 3.5471 1.4425 -0.0006 7 8 4.1565 2.3570 -0.5288 8 8 4.1569 0.5280 0.5270 9 6 1.5377 2.1529 -1.2306 10 8 0.8139 3.1196 -1.1196 11 7 1.8930 1.7139 -2.4543 12 6 2.6695 0.4794 -2.5927 13 6 1.5025 2.4712 -3.6460 14 6 2.5734 3.4795 -3.9736 15 6 2.5191 4.7477 -3.4266 16 6 3.5013 5.6729 -3.7274 17 6 4.5379 5.3297 -4.5748 18 6 4.5928 4.0608 -5.1211 19 9 7.1578 3.2114 -7.2177 20 9 5.7794 5.0122 -7.0066 21 9 6.1204 2.2108 -5.4561 22 9 7.0015 4.2973 -5.2235 23 9 4.8982 2.9256 -7.2392 24 6 3.6133 3.1344 -4.8168 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8899 27 1 -0.3633 0.5138 -0.8900 28 1 1.8933 -0.5138 0.8900 29 1 1.8934 -0.5138 -0.8900 30 1 1.8931 3.1917 1.2489 31 1 0.4401 2.1638 1.2491 32 1 1.6767 0.4149 2.4985 33 1 3.1300 1.4427 2.4985 34 1 1.6771 1.9568 3.3884 35 1 1.9922 -0.3740 -2.6272 36 1 3.2523 0.5180 -3.5130 37 1 3.3417 0.3755 -1.7410 38 1 1.3778 1.7878 -4.4860 39 1 0.5621 2.9886 -3.4558 40 1 1.7089 5.0161 -2.7647 41 1 3.4586 6.6640 -3.3003 42 1 5.3049 6.0526 -4.8102 43 1 3.6560 2.1434 -5.2439 RHF calculation, no. of doubly occupied orbitals= 69 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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