Wall clock time and date at job start Tue Jan 14 2020 11:37:09 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 1.22289 * 1 3 3 O 1.22293 * 120.00414 * 2 1 4 4 C 1.47541 * 119.99995 * 179.72696 * 2 1 3 5 5 C 1.39718 * 120.15979 * 180.28089 * 4 2 1 6 6 C 1.37921 * 119.84360 * 179.97438 * 5 4 2 7 7 C 1.38390 * 120.15487 * 359.97438 * 6 5 4 8 8 C 1.50696 * 119.83565 * 180.02562 * 7 6 5 9 9 N 1.46506 * 109.47105 * 90.00737 * 8 7 6 10 10 C 1.34775 * 119.99969 * 180.02562 * 9 8 7 11 11 O 1.21589 * 119.99892 * 359.97438 * 10 9 8 12 12 N 1.34780 * 119.99885 * 179.97438 * 10 9 8 13 13 C 1.39944 * 119.99973 * 175.37070 * 12 10 9 14 14 C 1.38858 * 120.06708 * 215.35660 * 13 12 10 15 15 C 1.38116 * 119.92750 * 179.97438 * 14 13 12 16 16 C 1.38280 * 120.07198 * 359.97438 * 15 14 13 17 Xx 1.80995 * 119.93223 * 180.02562 * 16 15 14 18 17 F 9.67580 * 166.71359 * 159.55468 * 9 1 2 19 18 F 1.61005 * 90.00167 * 135.00399 * 17 16 15 20 19 F 1.61003 * 90.00151 * 315.00534 * 17 16 15 21 20 F 1.60995 * 90.00063 * 225.00407 * 17 16 15 22 21 F 1.61008 * 90.00108 * 45.00530 * 17 16 15 23 22 C 1.38278 * 120.13693 * 359.97438 * 16 15 14 24 23 C 1.38117 * 120.07553 * 359.78743 * 23 16 15 25 24 C 1.38382 * 120.32022 * 0.02562 * 7 6 5 26 25 C 1.37924 * 120.16087 * 359.74172 * 25 7 6 27 26 H 1.08004 * 120.08176 * 359.94724 * 5 4 2 28 27 H 1.07993 * 119.92440 * 179.97438 * 6 5 4 29 28 H 1.09009 * 109.46945 * 209.99827 * 8 7 6 30 29 H 1.08994 * 109.47872 * 330.00264 * 8 7 6 31 30 H 0.96995 * 119.99504 * 359.97438 * 9 8 7 32 31 H 0.96999 * 119.99399 * 355.36419 * 12 10 9 33 32 H 1.08000 * 120.03726 * 359.95085 * 14 13 12 34 33 H 1.08005 * 119.96583 * 179.97438 * 15 14 13 35 34 H 1.08007 * 119.96666 * 180.02562 * 23 16 15 36 35 H 1.07998 * 120.04020 * 180.02562 * 24 23 16 37 36 H 1.08003 * 119.91720 * 179.97438 * 25 7 6 38 37 H 1.07995 * 120.08266 * 179.97438 * 26 25 7 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9606 -1.2777 0.0061 5 6 3.3577 -1.2816 0.0120 6 6 4.0407 -2.4798 0.0182 7 6 3.3454 -3.6763 0.0191 8 6 4.0990 -4.9814 0.0265 9 7 4.3372 -5.3999 1.4102 10 6 4.9991 -6.5464 1.6629 11 8 5.3982 -7.2335 0.7426 12 7 5.2187 -6.9312 2.9358 13 6 5.8195 -8.1673 3.1994 14 6 5.4329 -8.9060 4.3098 15 6 6.0274 -10.1259 4.5669 16 6 7.0062 -10.6120 3.7197 17 9 8.4703 -13.6350 4.3635 18 9 7.6331 -12.6138 2.5080 19 9 7.9313 -11.8090 5.6116 20 9 9.2290 -11.5741 3.7555 21 9 6.3353 -12.8487 4.3641 22 6 7.3925 -9.8792 2.6125 23 6 6.7985 -8.6609 2.3471 24 6 1.9616 -3.6802 0.0133 25 6 1.2653 -2.4896 0.0119 26 1 3.9017 -0.3485 0.0113 27 1 5.1207 -2.4843 0.0224 28 1 3.5120 -5.7427 -0.4874 29 1 5.0535 -4.8527 -0.4836 30 1 4.0191 -4.8515 2.1442 31 1 4.9603 -6.3512 3.6691 32 1 4.6685 -8.5269 4.9719 33 1 5.7275 -10.7008 5.4307 34 1 8.1570 -10.2617 1.9524 35 1 7.1004 -8.0892 1.4820 36 1 1.4256 -4.6178 0.0136 37 1 0.1854 -2.4941 0.0069 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