Wall clock time and date at job start Tue Jan 14 2020 12:38:07 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 1.21923 * 1 3 3 O 1.21922 * 120.00066 * 2 1 4 4 C 1.50697 * 119.99609 * 179.71682 * 2 1 3 5 5 H 1.08997 * 109.47789 * 270.00136 * 4 2 1 6 6 C 1.53004 * 109.47219 * 30.00629 * 4 2 1 7 7 C 1.52999 * 109.47265 * 179.97438 * 6 4 2 8 8 C 1.52998 * 109.47004 * 299.99613 * 7 6 4 9 9 H 1.09005 * 109.46842 * 179.97438 * 8 7 6 10 10 N 1.46496 * 109.47102 * 300.00074 * 8 7 6 11 11 C 1.34779 * 119.99903 * 204.99893 * 10 8 7 12 12 O 1.21590 * 120.00029 * 0.02562 * 11 10 8 13 13 N 1.34770 * 120.00140 * 180.02562 * 11 10 8 14 14 C 1.39940 * 120.00288 * 175.37407 * 13 11 10 15 15 C 1.38865 * 120.07390 * 215.35697 * 14 13 11 16 16 C 1.38116 * 119.93157 * 179.97438 * 15 14 13 17 17 C 1.38279 * 120.07228 * 0.02562 * 16 15 14 18 Xx 1.80998 * 119.93173 * 179.97438 * 17 16 15 19 18 F 9.67586 * 147.13401 * 288.29924 * 10 1 2 20 19 F 1.61002 * 89.99928 * 134.99964 * 18 17 16 21 20 F 1.61002 * 90.00072 * 314.99964 * 18 17 16 22 21 F 1.61002 * 89.99842 * 225.00003 * 18 17 16 23 22 F 1.61001 * 89.99659 * 45.00023 * 18 17 16 24 23 C 1.38278 * 120.13600 * 359.97438 * 17 16 15 25 24 C 1.38111 * 120.07330 * 359.78900 * 24 17 16 26 25 C 1.52998 * 109.46839 * 60.00381 * 8 7 6 27 26 C 1.52998 * 109.46816 * 150.00098 * 4 2 1 28 27 H 1.09008 * 109.46659 * 299.99960 * 6 4 2 29 28 H 1.08997 * 109.47143 * 59.99111 * 6 4 2 30 29 H 1.09004 * 109.47132 * 60.00107 * 7 6 4 31 30 H 1.08995 * 109.46924 * 179.97438 * 7 6 4 32 31 H 0.96996 * 120.00262 * 24.99985 * 10 8 7 33 32 H 0.96998 * 120.00020 * 355.37101 * 13 11 10 34 33 H 1.08000 * 120.03287 * 359.95378 * 15 14 13 35 34 H 1.08002 * 119.96447 * 179.97438 * 16 15 14 36 35 H 1.08007 * 119.96097 * 180.02562 * 24 17 16 37 36 H 1.08001 * 120.03712 * 180.02562 * 25 24 17 38 37 H 1.08994 * 109.47791 * 59.99959 * 26 8 7 39 38 H 1.09009 * 109.47068 * 179.97438 * 26 8 7 40 39 H 1.09002 * 109.47569 * 299.99859 * 27 4 2 41 40 H 1.08995 * 109.47299 * 60.00378 * 27 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 1.8289 1.0559 0.0000 4 6 1.9726 -1.3051 0.0065 5 1 2.1543 -1.6148 1.0356 6 6 1.1457 -2.3749 -0.7097 7 6 1.9109 -3.6998 -0.7037 8 6 3.2475 -3.5200 -1.4262 9 1 3.7929 -4.4638 -1.4215 10 7 3.0029 -3.1036 -2.8092 11 6 3.9209 -3.3593 -3.7623 12 8 4.9519 -3.9360 -3.4744 13 7 3.6962 -2.9757 -5.0346 14 6 4.6887 -3.1538 -6.0049 15 6 4.8471 -2.2178 -7.0183 16 6 5.8280 -2.3962 -7.9741 17 6 6.6516 -3.5057 -7.9230 18 9 9.0797 -3.9416 -10.2920 19 9 8.9900 -4.1298 -8.0268 20 9 6.8809 -3.3424 -10.3291 21 9 7.5159 -5.2837 -9.3229 22 9 8.3548 -2.1885 -9.0328 23 6 6.4965 -4.4396 -6.9151 24 6 5.5207 -4.2645 -5.9535 25 6 4.0744 -2.4503 -0.7100 26 6 3.3095 -1.1257 -0.7157 27 1 0.1932 -2.5026 -0.1952 28 1 0.9641 -2.0652 -1.7388 29 1 2.0928 -4.0097 0.3254 30 1 1.3216 -4.4619 -1.2134 31 1 2.1803 -2.6439 -3.0390 32 1 2.8464 -2.5763 -5.2778 33 1 4.2036 -1.3513 -7.0593 34 1 5.9513 -1.6687 -8.7628 35 1 7.1417 -5.3050 -6.8777 36 1 5.4003 -4.9941 -5.1664 37 1 4.2565 -2.7601 0.3190 38 1 5.0270 -2.3225 -1.2245 39 1 3.1279 -0.8161 -1.7449 40 1 3.8986 -0.3637 -0.2056 RHF calculation, no. of doubly occupied orbitals= 68 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