Wall clock time and date at job start Wed Jan 15 2020 13:38:46 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.22313 * 1 3 3 O 1.22305 * 119.99518 * 2 1 4 4 C 1.47501 * 119.99758 * 179.73365 * 2 1 3 5 5 C 1.39543 * 120.00688 * 180.27714 * 4 2 1 6 6 N 1.32020 * 119.98023 * 179.97438 * 5 4 2 7 7 C 1.32787 * 119.99476 * 359.97438 * 6 5 4 8 8 N 1.38257 * 119.99086 * 180.02562 * 7 6 5 9 9 C 1.46495 * 119.99632 * 179.97438 * 8 7 6 10 10 C 1.50703 * 109.46904 * 180.02562 * 9 8 7 11 11 C 1.38207 * 120.00014 * 270.27111 * 10 9 8 12 12 C 1.38262 * 119.99987 * 179.97438 * 11 10 9 13 13 C 1.38207 * 120.00044 * 359.97438 * 12 11 10 14 14 C 1.38261 * 120.00192 * 359.97438 * 13 12 11 15 Xx 1.80994 * 119.99987 * 179.97438 * 14 13 12 16 15 F 9.12125 * 133.41605 * 141.35367 * 6 1 2 17 16 F 1.61006 * 90.00072 * 314.99436 * 15 14 13 18 17 F 1.60999 * 90.00262 * 134.99889 * 15 14 13 19 18 F 1.60990 * 90.00427 * 44.99753 * 15 14 13 20 19 F 1.61003 * 89.99767 * 224.99678 * 15 14 13 21 20 C 1.38210 * 119.99622 * 359.80895 * 14 13 12 22 21 C 1.40024 * 120.01135 * 0.02562 * 7 6 5 23 22 N 1.31357 * 120.02603 * 359.73878 * 22 7 6 24 23 H 1.07998 * 120.00533 * 359.95088 * 5 4 2 25 24 H 0.97000 * 119.99898 * 0.02562 * 8 7 6 26 25 H 1.08999 * 109.47221 * 300.00182 * 9 8 7 27 26 H 1.08998 * 109.47534 * 60.00457 * 9 8 7 28 27 H 1.08003 * 120.00165 * 359.97438 * 11 10 9 29 28 H 1.07999 * 119.99601 * 179.97438 * 12 11 10 30 29 H 1.07996 * 120.00151 * 179.97438 * 13 12 11 31 30 H 1.08006 * 120.00109 * 180.02562 * 21 14 13 32 31 H 1.08007 * 119.98889 * 180.02562 * 22 7 6 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 1.2231 0.0000 0.0000 3 8 1.8346 1.0592 0.0000 4 6 1.9606 -1.2774 0.0059 5 6 3.3560 -1.2776 0.0118 6 7 4.0155 -2.4213 0.0176 7 6 3.3509 -3.5708 0.0184 8 7 4.0417 -4.7685 0.0251 9 6 3.3086 -6.0368 0.0265 10 6 4.2873 -7.1827 0.0347 11 6 4.7455 -7.7087 -1.1584 12 6 5.6438 -8.7597 -1.1509 13 6 6.0841 -9.2838 0.0498 14 6 5.6267 -8.7569 1.2434 15 9 6.7119 -10.0595 4.2110 16 9 5.9809 -10.9334 2.2462 17 9 6.4246 -7.9544 3.3852 18 9 7.7128 -9.4553 2.2575 19 9 4.6927 -9.4324 3.3739 20 6 4.7321 -7.7034 1.2358 21 6 1.9507 -3.5703 0.0126 22 7 1.2938 -2.4328 0.0114 23 1 3.8962 -0.3425 0.0112 24 1 5.0116 -4.7689 0.0295 25 1 2.6785 -6.0912 0.9143 26 1 2.6853 -6.0973 -0.8657 27 1 4.4017 -7.2989 -2.0967 28 1 6.0015 -9.1710 -2.0833 29 1 6.7855 -10.1050 0.0556 30 1 4.3750 -7.2915 2.1682 31 1 1.4105 -4.5056 0.0136 RHF calculation, no. of doubly occupied orbitals= 60 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