Wall clock time and date at job start Tue Jan 14 2020 13:09:52 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 C 1.53003 * 109.46925 * 2 1 4 4 C 1.52998 * 109.47348 * 119.99909 * 2 1 3 5 5 N 1.46500 * 109.47224 * 300.00273 * 4 2 1 6 6 C 1.34771 * 120.00390 * 179.97438 * 5 4 2 7 7 O 1.21587 * 119.99755 * 359.97438 * 6 5 4 8 8 N 1.34780 * 120.00536 * 180.02562 * 6 5 4 9 9 C 1.39938 * 120.00009 * 175.36702 * 8 6 5 10 10 C 1.38841 * 120.07260 * 35.34067 * 9 8 6 11 11 C 1.38139 * 119.93090 * 179.97438 * 10 9 8 12 12 C 1.38264 * 120.06715 * 0.02562 * 11 10 9 13 13 C 1.38305 * 120.14156 * 0.02562 * 12 11 10 14 Xx 1.80999 * 119.96160 * 179.97438 * 13 12 11 15 14 F 8.83837 * 128.49285 * 182.97900 * 5 1 2 16 15 F 1.60994 * 90.00026 * 314.99710 * 14 13 12 17 16 F 1.60996 * 89.99843 * 135.00310 * 14 13 12 18 17 F 1.60988 * 90.00274 * 44.99952 * 14 13 12 19 18 F 1.61005 * 89.99595 * 224.99906 * 14 13 12 20 19 C 1.38092 * 120.06575 * 359.70109 * 13 12 11 21 20 C 1.50692 * 109.47258 * 240.00182 * 2 1 3 22 21 O 1.21922 * 120.00122 * 59.99671 * 21 2 1 23 22 O 1.21925 * 120.00261 * 240.00307 * 21 2 1 24 23 H 1.08998 * 109.47296 * 59.99835 * 1 2 3 25 24 H 1.08996 * 109.46836 * 179.97438 * 1 2 3 26 25 H 1.08998 * 109.47294 * 300.00074 * 1 2 3 27 26 H 1.08998 * 109.47195 * 59.99865 * 3 2 1 28 27 H 1.08999 * 109.47240 * 179.97438 * 3 2 1 29 28 H 1.08998 * 109.47267 * 300.00182 * 3 2 1 30 29 H 1.09000 * 109.46820 * 59.99791 * 4 2 1 31 30 H 1.08999 * 109.47378 * 180.02562 * 4 2 1 32 31 H 0.97002 * 119.99946 * 0.02562 * 5 4 2 33 32 H 0.97002 * 119.99483 * 355.36002 * 8 6 5 34 33 H 1.08000 * 120.03734 * 359.95709 * 10 9 8 35 34 H 1.07998 * 119.96684 * 179.97438 * 11 10 9 36 35 H 1.07996 * 119.92866 * 179.97438 * 12 11 10 37 36 H 1.08007 * 120.03069 * 180.02562 * 20 13 12 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 2.0400 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 7 1.5517 -0.0306 2.4454 6 6 1.8769 -0.4913 3.6695 7 8 2.5752 -1.4804 3.7810 8 7 1.4272 0.1437 4.7700 9 6 1.6831 -0.3886 6.0386 10 6 2.8834 -1.0392 6.2910 11 6 3.1332 -1.5631 7.5445 12 6 2.1891 -1.4406 8.5472 13 6 0.9920 -0.7941 8.2987 14 9 -1.3342 -0.4947 10.7864 15 9 -0.0175 -2.1823 10.0081 16 9 -0.4641 0.9079 9.2211 17 9 0.9166 -0.2068 10.6476 18 9 -1.3982 -1.0676 8.5816 19 6 0.7387 -0.2633 7.0493 20 6 2.0324 -0.7103 -1.2304 21 8 1.7378 -0.2938 -2.3378 22 8 2.7333 -1.7017 -1.1186 23 1 -0.3634 0.5138 -0.8899 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3634 0.5138 0.8900 26 1 1.6766 1.9564 0.8900 27 1 3.1300 1.4426 0.0005 28 1 1.6766 1.9564 -0.8899 29 1 1.6767 -1.7489 1.2492 30 1 3.1301 -0.7208 1.2495 31 1 0.9937 0.7578 2.3564 32 1 0.9263 0.9697 4.6826 33 1 3.6210 -1.1358 5.5080 34 1 4.0666 -2.0696 7.7413 35 1 2.3866 -1.8514 9.5263 36 1 -0.1962 0.2418 6.8560 RHF calculation, no. of doubly occupied orbitals= 63 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET