Wall clock time and date at job start Wed Jan 15 2020 10:11:29 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 N 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.50691 * 109.47326 * 65.00404 * 4 2 1 6 6 C 1.33960 * 124.51794 * 90.27202 * 5 4 2 7 7 C 1.37270 * 115.13723 * 179.97438 * 6 5 4 8 8 C 1.36965 * 113.26845 * 359.97438 * 7 6 5 9 9 C 1.41766 * 125.46772 * 180.02562 * 8 7 6 10 10 O 1.22493 * 120.00263 * 0.02562 * 9 8 7 11 11 O 1.22503 * 119.99806 * 180.02562 * 9 8 7 12 12 S 1.70621 * 124.51215 * 269.97222 * 5 4 2 13 13 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 14 14 C 1.50692 * 109.47257 * 295.00039 * 13 2 1 15 15 C 1.38215 * 120.00202 * 270.27490 * 14 13 2 16 16 C 1.38257 * 120.00447 * 179.97438 * 15 14 13 17 17 C 1.38218 * 119.99518 * 359.97438 * 16 15 14 18 18 C 1.38253 * 120.00185 * 359.97326 * 17 16 15 19 Xx 1.81005 * 119.99731 * 179.97438 * 18 17 16 20 19 F 7.25789 * 52.12757 * 91.22992 * 2 1 3 21 20 F 1.60999 * 90.00241 * 315.00381 * 19 18 17 22 21 F 1.60999 * 89.99759 * 135.00381 * 19 18 17 23 22 F 1.60999 * 89.99977 * 45.00430 * 19 18 17 24 23 F 1.61004 * 89.99920 * 225.00149 * 19 18 17 25 24 C 1.38210 * 120.00319 * 359.81967 * 18 17 16 26 25 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 27 26 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 28 27 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 29 28 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 30 29 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 31 30 H 1.08003 * 122.43371 * 359.97438 * 6 5 4 32 31 H 1.07995 * 123.36659 * 180.02562 * 7 6 5 33 32 H 1.09002 * 109.46861 * 54.99990 * 13 2 1 34 33 H 1.09001 * 109.46993 * 174.99627 * 13 2 1 35 34 H 1.08000 * 119.99658 * 359.97438 * 15 14 13 36 35 H 1.07988 * 120.00265 * 179.97438 * 16 15 14 37 36 H 1.08000 * 120.00000 * 179.97438 * 17 16 15 38 37 H 1.08000 * 120.00562 * 179.97438 * 25 18 17 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 -1.1994 5 6 1.5601 0.0857 -2.4267 6 6 2.3048 1.0447 -2.9925 7 6 1.7552 1.6289 -4.1065 8 6 0.5297 1.1149 -4.4381 9 6 -0.2651 1.5269 -5.5373 10 8 0.1335 2.4131 -6.2832 11 8 -1.3504 0.9967 -5.7412 12 16 0.1033 -0.1424 -3.2852 13 6 1.9587 -0.6924 1.1995 14 6 1.5600 0.0859 2.4267 15 6 2.3973 1.0656 2.9260 16 6 2.0314 1.7801 4.0517 17 6 0.8278 1.5149 4.6774 18 6 -0.0103 0.5357 4.1773 19 9 -2.9866 -0.1230 5.7279 20 9 -0.8484 0.2181 6.4280 21 9 -2.3238 0.1580 3.5665 22 9 -1.8745 1.7678 5.1127 23 9 -1.2977 -1.3917 4.8817 24 6 0.3536 -0.1756 3.0496 25 1 -0.3634 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 -0.3633 -1.0277 0.0005 28 1 3.0450 -0.7708 -1.1557 29 1 1.5241 -1.6911 -1.2453 30 1 3.2678 1.3372 -2.6006 31 1 2.2409 2.4145 -4.6661 32 1 1.5240 -1.6910 1.2454 33 1 3.0450 -0.7707 1.1558 34 1 3.3376 1.2731 2.4368 35 1 2.6858 2.5453 4.4420 36 1 0.5421 2.0727 5.5569 37 1 -0.3009 -0.9409 2.6592 RHF calculation, no. of doubly occupied orbitals= 64 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