Wall clock time and date at job start Mon Jan 13 2020 18:49:30 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 O 2 2 C 1.21916 * 1 3 3 O 1.21930 * 120.00297 * 2 1 4 4 C 1.50703 * 120.00030 * 179.72902 * 2 1 3 5 5 C 1.53001 * 112.84922 * 304.77280 * 4 2 1 6 6 C 1.50705 * 109.46767 * 305.39286 * 5 4 2 7 7 O 1.21281 * 120.00121 * 354.91921 * 6 5 4 8 8 N 1.34776 * 119.99509 * 174.91687 * 6 5 4 9 9 C 1.46500 * 119.99719 * 179.97438 * 8 6 5 10 10 C 1.50701 * 109.47263 * 180.02562 * 9 8 6 11 11 C 1.38205 * 120.00126 * 270.27805 * 10 9 8 12 12 C 1.38258 * 120.00130 * 179.97438 * 11 10 9 13 13 C 1.38222 * 119.99707 * 359.97438 * 12 11 10 14 14 C 1.38252 * 120.00174 * 359.97438 * 13 12 11 15 Xx 1.80996 * 120.00121 * 179.97438 * 14 13 12 16 15 F 9.19551 * 139.92832 * 111.27874 * 5 1 2 17 16 F 1.61006 * 89.99929 * 314.99598 * 15 14 13 18 17 F 1.60994 * 90.00317 * 134.99669 * 15 14 13 19 18 F 1.60999 * 90.00101 * 44.99678 * 15 14 13 20 19 F 1.60999 * 89.99899 * 224.99678 * 15 14 13 21 20 C 1.38212 * 119.99842 * 359.81180 * 14 13 12 22 21 C 1.53781 * 113.61473 * 76.07635 * 4 2 1 23 22 C 1.53785 * 87.08037 * 89.11932 * 22 4 2 24 23 C 1.53779 * 87.08016 * 25.43310 * 23 22 4 25 24 H 1.08997 * 109.47142 * 65.38753 * 5 4 2 26 25 H 1.08996 * 109.47389 * 185.39074 * 5 4 2 27 26 H 0.96996 * 120.00617 * 0.02562 * 8 6 5 28 27 H 1.09002 * 109.47639 * 300.00491 * 9 8 6 29 28 H 1.08999 * 109.47325 * 60.00355 * 9 8 6 30 29 H 1.07999 * 120.00563 * 359.97438 * 11 10 9 31 30 H 1.07995 * 120.00671 * 179.97438 * 12 11 10 32 31 H 1.08003 * 119.99476 * 179.97438 * 13 12 11 33 32 H 1.08005 * 120.00286 * 180.02562 * 21 14 13 34 33 H 1.09007 * 113.61482 * 203.66572 * 22 4 2 35 34 H 1.09003 * 113.61794 * 334.57066 * 22 4 2 36 35 H 1.08995 * 113.61361 * 139.98190 * 23 22 4 37 36 H 1.08997 * 113.61310 * 270.88349 * 23 22 4 38 37 H 1.09007 * 113.61252 * 220.01997 * 24 23 22 39 38 H 1.08993 * 113.61941 * 89.11648 * 24 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 1.5734 -2.2162 1.1687 6 6 1.7292 -1.4696 2.4684 7 8 2.2076 -0.3551 2.4740 8 7 1.3369 -2.0404 3.6246 9 6 1.4889 -1.3148 4.8882 10 6 0.9790 -2.1673 6.0215 11 6 -0.3483 -2.0929 6.3992 12 6 -0.8163 -2.8754 7.4385 13 6 0.0433 -3.7325 8.0995 14 6 1.3709 -3.8077 7.7210 15 9 3.4963 -5.9251 9.3604 16 9 1.9006 -4.4375 9.9994 17 9 3.0928 -5.4217 7.1748 18 9 1.3859 -6.0933 8.5236 19 9 3.6075 -3.7659 8.6504 20 6 1.8376 -3.0287 6.6791 21 6 1.9871 -2.0146 -1.3581 22 6 3.2644 -1.2174 -1.6709 23 6 3.4933 -1.1393 -0.1523 24 1 0.5346 -2.5240 1.0488 25 1 2.2148 -3.0974 1.1766 26 1 0.9546 -2.9318 3.6202 27 1 2.5421 -1.0861 5.0515 28 1 0.9181 -0.3873 4.8456 29 1 -1.0202 -1.4235 5.8825 30 1 -1.8534 -2.8170 7.7340 31 1 -0.3222 -4.3434 8.9117 32 1 2.8746 -3.0878 6.3831 33 1 2.1496 -3.0903 -1.2892 34 1 1.1422 -1.7531 -1.9952 35 1 4.0227 -1.7967 -2.1976 36 1 3.0726 -0.2494 -2.1339 37 1 3.8644 -0.1711 0.1842 38 1 4.0675 -1.9756 0.2463 RHF calculation, no. of doubly occupied orbitals= 65 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