Wall clock time and date at job start Tue Jan 14 2020 13:23:43 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 1.21914 * 1 3 3 O 1.21924 * 120.00375 * 2 1 4 4 C 1.50703 * 120.00228 * 179.71673 * 2 1 3 5 5 C 1.53006 * 109.46621 * 353.93538 * 4 2 1 6 6 N 1.46491 * 112.85227 * 307.88335 * 5 4 2 7 7 C 1.34779 * 120.00071 * 301.28338 * 6 5 4 8 8 O 1.21582 * 119.99822 * 354.76338 * 7 6 5 9 9 N 1.34781 * 119.99641 * 174.76044 * 7 6 5 10 10 C 1.39947 * 119.99333 * 184.36565 * 9 7 6 11 11 C 1.38847 * 120.07341 * 33.79538 * 10 9 7 12 12 C 1.38137 * 119.93209 * 179.97438 * 11 10 9 13 13 C 1.38264 * 120.06649 * 0.02562 * 12 11 10 14 14 C 1.38299 * 120.14084 * 0.02562 * 13 12 11 15 Xx 1.80999 * 119.96359 * 179.97438 * 14 13 12 16 15 F 8.89570 * 122.45548 * 103.94245 * 6 1 2 17 16 F 1.60998 * 90.00135 * 315.00424 * 15 14 13 18 17 F 1.61000 * 90.00146 * 135.00215 * 15 14 13 19 18 F 1.61004 * 89.99714 * 45.00254 * 15 14 13 20 19 F 1.60996 * 90.00072 * 225.00246 * 15 14 13 21 20 C 1.38090 * 120.07352 * 359.70366 * 14 13 12 22 21 C 1.53782 * 113.61296 * 79.19255 * 5 4 2 23 22 C 1.53780 * 87.08431 * 139.97767 * 22 5 4 24 23 C 1.53781 * 87.07994 * 334.56935 * 23 22 5 25 24 H 1.08993 * 109.46828 * 113.93274 * 4 2 1 26 25 H 1.08993 * 109.47217 * 233.94103 * 4 2 1 27 26 H 0.96999 * 120.00131 * 121.28091 * 6 5 4 28 27 H 0.96995 * 120.00406 * 4.36813 * 9 7 6 29 28 H 1.07999 * 120.02852 * 359.94783 * 11 10 9 30 29 H 1.07995 * 119.96152 * 179.97438 * 12 11 10 31 30 H 1.07995 * 119.92486 * 179.97438 * 13 12 11 32 31 H 1.07995 * 120.04012 * 180.02562 * 21 14 13 33 32 H 1.09003 * 113.61234 * 254.52903 * 22 5 4 34 33 H 1.09004 * 113.61762 * 25.42793 * 22 5 4 35 34 H 1.09003 * 113.61600 * 89.11279 * 23 22 5 36 35 H 1.08999 * 113.61806 * 220.02138 * 23 22 5 37 36 H 1.09007 * 113.61202 * 270.88057 * 24 23 22 38 37 H 1.08997 * 113.61983 * 139.98348 * 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0065 5 6 0.9854 -2.4632 0.1646 6 7 0.0870 -2.2927 1.3091 7 6 0.5947 -2.1638 2.5510 8 8 1.7906 -2.2841 2.7343 9 7 -0.2233 -1.9015 3.5895 10 6 0.3124 -1.6772 4.8628 11 6 1.5404 -1.0439 4.9992 12 6 2.0662 -0.8235 6.2574 13 6 1.3712 -1.2333 7.3802 14 6 0.1482 -1.8653 7.2476 15 9 -1.5633 -2.8754 10.0309 16 9 0.6024 -3.0026 9.3377 17 9 -2.1170 -1.7983 8.1036 18 9 -0.4496 -0.9851 9.4238 19 9 -1.0649 -3.8157 8.0174 20 6 -0.3854 -2.0836 5.9928 21 6 0.2609 -2.8374 -1.1392 22 6 0.4305 -4.3070 -0.7195 23 6 1.6473 -3.8499 0.1023 24 1 2.5154 -1.4159 -0.9323 25 1 2.6782 -1.3132 0.8372 26 1 -0.8732 -2.2725 1.1732 27 1 -1.1833 -1.8683 3.4544 28 1 2.0841 -0.7244 4.1225 29 1 3.0216 -0.3313 6.3641 30 1 1.7846 -1.0602 8.3628 31 1 -1.3407 -2.5768 5.8899 32 1 -0.7782 -2.5094 -1.1709 33 1 0.8167 -2.5733 -2.0390 34 1 -0.3907 -4.6847 -0.1103 35 1 0.6859 -4.9705 -1.5457 36 1 2.5823 -3.8627 -0.4580 37 1 1.7276 -4.3394 1.0728 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