Wall clock time and date at job start Wed Jan 15 2020 10:59:25 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= 0 * 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 C 2 2 C 1.50705 * 1 3 3 C 1.37899 * 120.07812 * 2 1 4 4 C 1.38402 * 120.15891 * 179.97438 * 3 2 1 5 5 C 1.50703 * 119.84398 * 179.97438 * 4 3 2 6 6 N 1.46900 * 109.46831 * 89.99863 * 5 4 3 7 7 H 1.00901 * 109.47461 * 55.00556 * 6 5 4 8 8 C 1.46898 * 109.47484 * 295.00046 * 6 5 4 9 9 C 1.46910 * 109.46710 * 175.00287 * 6 5 4 10 10 C 1.50700 * 109.46705 * 184.99956 * 9 6 5 11 11 C 1.38209 * 119.99980 * 270.26974 * 10 9 6 12 12 C 1.38260 * 119.99725 * 180.02562 * 11 10 9 13 13 C 1.38210 * 120.00098 * 359.97438 * 12 11 10 14 14 C 1.38258 * 120.00104 * 359.96850 * 13 12 11 15 Xx 1.80995 * 119.99771 * 179.97438 * 14 13 12 16 15 F 9.11885 * 137.78893 * 272.36522 * 4 1 2 17 16 F 1.60995 * 90.00422 * 315.00243 * 15 14 13 18 17 F 1.61004 * 89.99922 * 135.00463 * 15 14 13 19 18 F 1.60996 * 90.00169 * 45.00214 * 15 14 13 20 19 F 1.61002 * 90.00087 * 225.00265 * 15 14 13 21 20 C 1.38210 * 119.99961 * 359.82065 * 14 13 12 22 21 C 1.38367 * 120.31905 * 359.97438 * 4 3 2 23 22 C 1.37933 * 120.16032 * 0.04528 * 22 4 3 24 23 C 1.39707 * 119.83870 * 359.70219 * 23 22 4 25 24 C 1.47542 * 120.15996 * 180.02562 * 24 23 22 26 25 O 1.22286 * 120.00049 * 126.99791 * 25 24 23 27 26 O 1.22290 * 119.99675 * 306.99806 * 25 24 23 28 27 H 1.08998 * 109.47580 * 264.93509 * 1 2 3 29 28 H 1.09000 * 109.46882 * 24.93404 * 1 2 3 30 29 H 1.08995 * 109.47106 * 144.93018 * 1 2 3 31 30 H 1.08002 * 119.92292 * 359.95471 * 3 2 1 32 31 H 1.08998 * 109.47306 * 210.00133 * 5 4 3 33 32 H 1.08998 * 109.46563 * 329.99849 * 5 4 3 34 33 H 1.08997 * 109.46642 * 60.00035 * 8 6 5 35 34 H 1.08999 * 109.47071 * 180.02562 * 8 6 5 36 35 H 1.08996 * 109.47154 * 300.00738 * 8 6 5 37 36 H 1.08994 * 109.46770 * 304.99833 * 9 6 5 38 37 H 1.08998 * 109.47060 * 65.00240 * 9 6 5 39 38 H 1.08000 * 120.00099 * 359.97438 * 11 10 9 40 39 H 1.07997 * 119.99632 * 179.97438 * 12 11 10 41 40 H 1.08004 * 119.99788 * 179.97438 * 13 12 11 42 41 H 1.08000 * 120.00270 * 179.97438 * 21 14 13 43 42 H 1.07999 * 119.91758 * 180.02562 * 22 4 3 44 43 H 1.08006 * 120.08520 * 179.97438 * 23 22 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5071 0.0000 0.0000 3 6 2.1982 1.1933 0.0000 4 6 3.5822 1.1952 0.0005 5 6 4.3303 2.5035 -0.0001 6 7 4.5728 2.9294 1.3848 7 1 5.0494 2.1937 1.8844 8 6 3.2900 3.2156 2.0409 9 6 5.4043 4.1405 1.3860 10 6 5.7553 4.5074 2.8049 11 6 4.9281 5.3474 3.5262 12 6 5.2504 5.6844 4.8278 13 6 6.3994 5.1807 5.4078 14 6 7.2262 4.3394 4.6866 15 9 10.0691 3.0904 6.1228 16 9 9.0769 5.1408 6.0286 17 9 8.3855 2.2198 4.8634 18 9 7.9063 3.3410 6.7863 19 9 9.5561 4.0197 4.1057 20 6 6.9018 3.9990 3.3870 21 6 4.2824 0.0018 0.0016 22 6 3.6044 -1.1994 0.0012 23 6 2.2074 -1.2091 0.0060 24 6 1.4750 -2.4900 0.0062 25 8 0.6212 -2.7060 0.8545 26 8 1.7219 -3.3355 -0.8421 27 1 -0.3634 -0.0907 1.0236 28 1 -0.3633 0.9319 -0.4332 29 1 -0.3633 -0.8411 -0.5904 30 1 1.6582 2.1286 -0.0007 31 1 5.2834 2.3768 -0.5134 32 1 3.7382 3.2602 -0.5147 33 1 2.6731 2.3171 2.0399 34 1 3.4700 3.5321 3.0683 35 1 2.7752 4.0103 1.5011 36 1 6.3183 3.9542 0.8222 37 1 4.8534 4.9600 0.9245 38 1 4.0305 5.7414 3.0729 39 1 4.6043 6.3412 5.3913 40 1 6.6513 5.4443 6.4245 41 1 7.5478 3.3422 2.8234 42 1 5.3623 0.0109 0.0024 43 1 4.1522 -2.1303 0.0016 RHF calculation, no. of doubly occupied orbitals= 69 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