Wall clock time and date at job start Mon Jan 13 2020 20:12:56 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 C 2 2 O 1.42892 * 1 3 3 C 1.42902 * 114.00052 * 2 1 4 4 C 1.53001 * 109.47291 * 179.97438 * 3 2 1 5 5 H 1.09000 * 109.47052 * 185.00028 * 4 3 2 6 6 C 1.53001 * 109.46864 * 304.99481 * 4 3 2 7 7 C 1.50696 * 109.46935 * 185.42978 * 6 4 3 8 8 O 1.21919 * 120.00383 * 5.86370 * 7 6 4 9 9 O 1.21922 * 119.99856 * 185.86266 * 7 6 4 10 10 N 1.46500 * 109.47450 * 64.99781 * 4 3 2 11 11 S 1.65600 * 119.99944 * 94.08822 * 10 4 3 12 12 O 1.42102 * 106.40121 * 177.48960 * 11 10 4 13 13 O 1.42099 * 106.40086 * 310.40875 * 11 10 4 14 14 C 1.76201 * 107.21601 * 63.94716 * 11 10 4 15 15 C 1.38230 * 119.99994 * 275.13944 * 14 11 10 16 16 C 1.38233 * 120.00203 * 180.02562 * 15 14 11 17 17 C 1.38235 * 119.99610 * 359.97438 * 16 15 14 18 Xx 1.81003 * 119.99987 * 179.97438 * 17 16 15 19 18 F 9.84173 * 172.70230 * 13.53882 * 3 1 2 20 19 F 1.60995 * 90.00216 * 134.99976 * 18 17 16 21 20 F 1.60999 * 89.99917 * 315.00268 * 18 17 16 22 21 F 1.60994 * 90.00390 * 225.00168 * 18 17 16 23 22 F 1.61002 * 89.99744 * 45.00015 * 18 17 16 24 23 C 1.38236 * 120.00333 * 359.95701 * 17 16 15 25 24 C 1.38229 * 119.99943 * 94.87514 * 14 11 10 26 25 H 1.08997 * 109.47914 * 300.00302 * 1 2 3 27 26 H 1.09008 * 109.47120 * 60.00856 * 1 2 3 28 27 H 1.09004 * 109.47282 * 179.97438 * 1 2 3 29 28 H 1.09001 * 109.46732 * 299.99589 * 3 2 1 30 29 H 1.09000 * 109.47514 * 59.99513 * 3 2 1 31 30 H 1.08998 * 109.47446 * 305.42977 * 6 4 3 32 31 H 1.09000 * 109.46842 * 65.42801 * 6 4 3 33 32 H 0.96993 * 119.99714 * 274.09240 * 10 4 3 34 33 H 1.08004 * 119.99881 * 359.97438 * 15 14 11 35 34 H 1.08000 * 120.00378 * 179.97438 * 16 15 14 36 35 H 1.07999 * 120.00240 * 180.02562 * 24 17 16 37 36 H 1.08002 * 119.99921 * 0.20037 * 25 14 11 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 8 1.4289 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 0.0006 5 1 3.9784 2.1766 0.0902 6 6 3.9780 0.3199 1.1827 7 6 5.4828 0.3100 1.2622 8 8 6.1373 1.0197 0.5176 9 8 6.0458 -0.4077 2.0711 10 7 3.9767 0.5640 -1.2508 11 16 4.4260 1.5122 -2.5320 12 8 4.8516 0.6255 -3.5577 13 8 3.3867 2.4648 -2.7100 14 6 5.8524 2.4191 -2.0347 15 6 5.7096 3.6051 -1.3390 16 6 6.8286 4.3169 -0.9493 17 6 8.0905 3.8424 -1.2548 18 9 10.8591 5.6031 -0.2927 19 9 10.2464 3.4120 -0.2373 20 9 8.8653 6.1376 -1.2529 21 9 10.2012 4.5582 -2.2041 22 9 8.9105 4.9914 0.7139 23 6 8.2334 2.6557 -1.9492 24 6 7.1144 1.9419 -2.3354 25 1 -0.3635 0.5138 0.8899 26 1 -0.3634 0.5137 -0.8901 27 1 -0.3634 -1.0277 -0.0005 28 1 1.6886 1.8463 -0.8900 29 1 1.6885 1.8465 0.8899 30 1 3.5681 0.7293 2.1060 31 1 3.6147 -0.6983 1.0440 32 1 4.0057 -0.4024 -1.3290 33 1 4.7236 3.9760 -1.1007 34 1 6.7170 5.2437 -0.4061 35 1 9.2193 2.2848 -2.1875 36 1 7.2260 1.0148 -2.8780 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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