Wall clock time and date at job start Tue Jan 14 2020 12:18:52 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 O 2 2 C 1.21916 * 1 3 3 O 1.21924 * 119.99978 * 2 1 4 4 C 1.50701 * 120.00212 * 179.72482 * 2 1 3 5 5 H 1.09005 * 112.85125 * 279.66904 * 4 2 1 6 6 C 1.53781 * 113.61287 * 50.86304 * 4 2 1 7 7 C 1.53777 * 87.08504 * 139.98294 * 6 4 2 8 8 H 1.09001 * 113.61317 * 89.11585 * 7 6 4 9 9 N 1.46491 * 113.61778 * 219.93779 * 7 6 4 10 10 C 1.34779 * 120.00047 * 205.00102 * 9 7 6 11 11 O 1.21592 * 120.00160 * 359.97438 * 10 9 7 12 12 N 1.34776 * 120.00035 * 180.02562 * 10 9 7 13 13 C 1.39942 * 120.00373 * 175.37137 * 12 10 9 14 14 C 1.38865 * 120.07491 * 215.35541 * 13 12 10 15 15 C 1.38109 * 119.93291 * 179.97438 * 14 13 12 16 16 C 1.38282 * 120.07152 * 359.97438 * 15 14 13 17 Xx 1.80995 * 119.93183 * 180.02562 * 16 15 14 18 17 F 9.67586 * 167.07792 * 24.07829 * 9 1 2 19 18 F 1.61003 * 90.00189 * 134.99791 * 17 16 15 20 19 F 1.61000 * 90.00102 * 314.99970 * 17 16 15 21 20 F 1.60995 * 90.00234 * 224.99778 * 17 16 15 22 21 F 1.61000 * 90.00057 * 44.99876 * 17 16 15 23 22 C 1.38284 * 120.13644 * 359.97438 * 16 15 14 24 23 C 1.38108 * 120.07331 * 359.78707 * 23 16 15 25 24 C 1.53781 * 113.61769 * 148.46934 * 4 2 1 26 25 H 1.09006 * 113.61436 * 254.53378 * 6 4 2 27 26 H 1.08997 * 113.61331 * 25.43111 * 6 4 2 28 27 H 0.97004 * 120.00357 * 24.99327 * 9 7 6 29 28 H 0.97005 * 120.00066 * 355.35876 * 12 10 9 30 29 H 1.08005 * 120.02743 * 359.95095 * 14 13 12 31 30 H 1.08002 * 119.96644 * 179.97438 * 15 14 13 32 31 H 1.08003 * 119.96185 * 180.02562 * 23 16 15 33 32 H 1.08001 * 120.03681 * 180.02562 * 24 23 16 34 33 H 1.09007 * 113.57391 * 334.56335 * 25 4 2 35 34 H 1.08996 * 113.70586 * 105.51772 * 25 4 2 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0063 5 1 2.0383 -1.7513 0.9987 6 6 1.5105 -2.2885 -1.0819 7 6 2.9938 -2.6413 -1.2826 8 1 3.3398 -3.4531 -0.6428 9 7 3.3688 -2.8242 -2.6868 10 6 4.4269 -3.5953 -3.0068 11 8 5.0705 -4.1388 -2.1299 12 7 4.7722 -3.7632 -4.2987 13 6 5.9264 -4.4834 -4.6266 14 6 6.6963 -4.1047 -5.7185 15 6 7.8351 -4.8172 -6.0391 16 6 8.2093 -5.9065 -5.2739 17 9 11.0300 -7.6665 -6.0750 18 9 10.1333 -6.8519 -4.1458 19 9 9.2724 -6.8225 -7.2485 20 9 8.9018 -8.2179 -5.4879 21 9 10.5040 -5.4564 -5.9063 22 6 7.4454 -6.2856 -4.1853 23 6 6.3082 -5.5742 -3.8565 24 6 3.3208 -1.2416 -0.7309 25 1 0.9130 -3.1154 -0.6980 26 1 1.0567 -1.8023 -1.9455 27 1 2.8556 -2.3905 -3.3864 28 1 4.2206 -3.3850 -5.0013 29 1 6.4045 -3.2540 -6.3165 30 1 8.4340 -4.5234 -6.8885 31 1 7.7405 -7.1365 -3.5893 32 1 5.7123 -5.8705 -3.0059 33 1 3.3621 -0.4686 -1.4983 34 1 4.1839 -1.2253 -0.0654 RHF calculation, no. of doubly occupied orbitals= 62 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