Wall clock time and date at job start Mon Jan 13 2020 17:39:25 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 1.21929 * 1 3 3 O 1.21926 * 120.00040 * 2 1 4 4 C 1.50698 * 119.99900 * 179.71686 * 2 1 3 5 5 H 1.08997 * 109.64370 * 270.00020 * 4 2 1 6 6 C 1.53021 * 109.64126 * 30.42418 * 4 2 1 7 7 C 1.50072 * 110.15025 * 169.12102 * 6 4 2 8 8 C 1.29439 * 124.06829 * 342.88547 * 7 6 4 9 9 C 1.50066 * 124.08374 * 0.47383 * 8 7 6 10 10 C 1.52991 * 110.27974 * 342.97862 * 9 8 7 11 11 H 1.09005 * 109.64004 * 169.12105 * 10 9 8 12 12 C 1.50701 * 109.63983 * 289.53568 * 10 9 8 13 13 O 1.21285 * 120.00028 * 30.31081 * 12 10 9 14 14 N 1.34781 * 119.99838 * 210.30252 * 12 10 9 15 15 C 1.39921 * 119.99901 * 184.57699 * 14 12 10 16 16 C 1.38856 * 120.07037 * 144.41015 * 15 14 12 17 17 C 1.38132 * 119.92788 * 180.02562 * 16 15 14 18 18 C 1.38256 * 120.07121 * 0.02562 * 17 16 15 19 19 C 1.38298 * 120.14427 * 0.02562 * 18 17 16 20 Xx 1.81001 * 119.96821 * 179.97438 * 19 18 17 21 20 F 9.39319 * 106.88992 * 256.47814 * 2 1 3 22 21 F 1.61004 * 89.99817 * 314.99924 * 20 19 18 23 22 F 1.61004 * 90.00183 * 134.99924 * 20 19 18 24 23 F 1.60997 * 89.99908 * 45.00049 * 20 19 18 25 24 F 1.60997 * 90.00092 * 225.00049 * 20 19 18 26 25 C 1.38096 * 120.06955 * 359.67357 * 19 18 17 27 26 H 1.09007 * 109.35847 * 289.32775 * 6 4 2 28 27 H 1.08999 * 109.36519 * 48.90786 * 6 4 2 29 28 H 1.08001 * 117.96396 * 162.87209 * 7 6 4 30 29 H 1.08004 * 117.95707 * 180.44809 * 8 7 6 31 30 H 1.09001 * 109.35870 * 103.04615 * 9 8 7 32 31 H 1.08996 * 109.36117 * 222.63849 * 9 8 7 33 32 H 0.96997 * 119.99613 * 4.58056 * 14 12 10 34 33 H 1.08000 * 120.03499 * 359.97438 * 16 15 14 35 34 H 1.08003 * 119.96197 * 180.02562 * 17 16 15 36 35 H 1.08007 * 119.93167 * 179.97438 * 18 17 16 37 36 H 1.08003 * 120.03621 * 180.02562 * 26 19 18 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 0.0064 5 1 2.1560 -1.6173 1.0345 6 6 1.1537 -2.3755 -0.7181 7 6 1.9924 -3.5977 -0.9524 8 6 3.2849 -3.6139 -0.8854 9 6 4.1250 -2.4153 -0.5541 10 6 3.3094 -1.1324 -0.7259 11 1 3.8576 -0.2904 -0.3030 12 6 3.0546 -0.8865 -2.1907 13 8 2.9621 -1.8231 -2.9557 14 7 2.9294 0.3742 -2.6506 15 6 2.5980 0.6002 -3.9911 16 6 1.7829 1.6703 -4.3354 17 6 1.4572 1.8904 -5.6597 18 6 1.9415 1.0463 -6.6417 19 6 2.7528 -0.0210 -6.3020 20 9 3.9483 -2.1015 -8.7389 21 9 1.9223 -1.1708 -8.2658 22 9 4.8449 -1.0762 -6.9171 23 9 3.7606 0.1525 -8.4979 24 9 3.0066 -2.3995 -6.6849 25 6 3.0871 -0.2429 -4.9806 26 1 0.2889 -2.6418 -0.1102 27 1 0.8122 -1.9826 -1.6757 28 1 1.4860 -4.5212 -1.1916 29 1 3.7903 -4.5484 -1.0796 30 1 4.4658 -2.4873 0.4787 31 1 4.9899 -2.3860 -1.2167 32 1 3.0690 1.1248 -2.0523 33 1 1.4032 2.3293 -3.5686 34 1 0.8236 2.7228 -5.9281 35 1 1.6851 1.2202 -7.6764 36 1 3.7210 -1.0763 -4.7160 RHF calculation, no. of doubly occupied orbitals= 64 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