Wall clock time and date at job start Mon Jan 13 2020 18:31:50 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 1.21921 * 1 3 3 O 1.21928 * 120.00057 * 2 1 4 4 C 1.50697 * 119.99796 * 179.72122 * 2 1 3 5 5 C 1.53022 * 109.64291 * 31.05421 * 4 2 1 6 6 C 1.50073 * 110.14755 * 169.11687 * 5 4 2 7 7 C 1.29439 * 124.07301 * 342.89956 * 6 5 4 8 8 C 1.50071 * 124.07960 * 0.45789 * 7 6 5 9 9 C 1.53049 * 110.13597 * 342.84264 * 8 7 6 10 10 C 1.50697 * 109.63984 * 289.74683 * 9 8 7 11 11 O 1.21280 * 120.00469 * 31.06619 * 10 9 8 12 12 N 1.34778 * 120.00216 * 211.07192 * 10 9 8 13 13 C 1.46495 * 120.00298 * 180.02562 * 12 10 9 14 14 C 1.50701 * 109.47273 * 180.02562 * 13 12 10 15 15 C 1.38223 * 119.99653 * 270.27278 * 14 13 12 16 16 C 1.38255 * 119.99912 * 180.02562 * 15 14 13 17 17 C 1.38217 * 119.99956 * 359.96621 * 16 15 14 18 18 C 1.38254 * 120.00044 * 359.97438 * 17 16 15 19 Xx 1.81005 * 119.99726 * 179.97438 * 18 17 16 20 19 F 9.76636 * 123.07648 * 316.47826 * 2 1 3 21 20 F 1.61000 * 90.00046 * 314.99341 * 19 18 17 22 21 F 1.61000 * 89.99954 * 134.99341 * 19 18 17 23 22 F 1.61000 * 90.00186 * 44.99294 * 19 18 17 24 23 F 1.61000 * 89.99814 * 224.99294 * 19 18 17 25 24 C 1.38208 * 120.00075 * 359.80282 * 18 17 16 26 25 H 1.09003 * 109.63865 * 270.41933 * 4 2 1 27 26 H 1.08991 * 109.36053 * 289.32886 * 5 4 2 28 27 H 1.09002 * 109.35535 * 48.91300 * 5 4 2 29 28 H 1.07998 * 117.96219 * 162.86882 * 6 5 4 30 29 H 1.08003 * 117.95667 * 180.44364 * 7 6 5 31 30 H 1.08997 * 109.35308 * 103.05839 * 8 7 6 32 31 H 1.08997 * 109.36253 * 222.64048 * 8 7 6 33 32 H 1.08997 * 109.63990 * 169.11889 * 9 8 7 34 33 H 0.97006 * 119.99574 * 359.97438 * 12 10 9 35 34 H 1.08998 * 109.46753 * 299.99303 * 13 12 10 36 35 H 1.08993 * 109.47378 * 59.99521 * 13 12 10 37 36 H 1.07994 * 119.99636 * 359.96770 * 15 14 13 38 37 H 1.07994 * 119.99782 * 179.97438 * 16 15 14 39 38 H 1.08005 * 119.99571 * 179.97438 * 17 16 15 40 39 H 1.08003 * 119.99942 * 180.02562 * 25 18 17 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 0.0064 5 6 1.1606 -2.3714 -0.7319 6 6 2.0017 -3.5923 -0.9651 7 6 3.2935 -3.6089 -0.8856 8 6 4.1302 -2.4121 -0.5397 9 6 3.3140 -1.1296 -0.7168 10 6 3.0715 -0.8820 -2.1834 11 8 2.9733 -1.8180 -2.9484 12 7 2.9638 0.3796 -2.6451 13 6 2.7275 0.6203 -4.0707 14 6 2.6483 2.1038 -4.3234 15 6 1.4314 2.7545 -4.2431 16 6 1.3587 4.1155 -4.4754 17 6 2.5028 4.8255 -4.7873 18 6 3.7201 4.1748 -4.8664 19 9 6.5493 5.9341 -5.6355 20 9 4.4263 5.8613 -6.4556 21 9 6.0101 4.3478 -4.0956 22 9 4.7832 6.2602 -4.2425 23 9 5.6532 3.9489 -6.3087 24 6 3.7936 2.8152 -4.6297 25 1 2.1493 -1.6211 1.0345 26 1 0.2902 -2.6411 -0.1339 27 1 0.8283 -1.9731 -1.6906 28 1 1.4977 -4.5144 -1.2141 29 1 3.8008 -4.5423 -1.0803 30 1 4.4612 -2.4899 0.4959 31 1 5.0015 -2.3790 -1.1937 32 1 3.8554 -0.2881 -0.2847 33 1 3.0420 1.1283 -2.0333 34 1 3.5468 0.1965 -4.6514 35 1 1.7902 0.1501 -4.3681 36 1 0.5375 2.1996 -3.9998 37 1 0.4079 4.6238 -4.4130 38 1 2.4458 5.8886 -4.9692 39 1 4.7446 2.3070 -4.6911 RHF calculation, no. of doubly occupied orbitals= 67 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