Wall clock time and date at job start Mon Jan 13 2020 19:11:23 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 C 2 2 C 1.50700 * 1 3 3 C 1.37727 * 126.63053 * 2 1 4 4 C 1.46908 * 125.92243 * 359.97438 * 3 2 1 5 5 O 1.22389 * 119.99745 * 0.02562 * 4 3 2 6 6 O 1.22382 * 120.00109 * 179.97438 * 4 3 2 7 7 O 1.34648 * 108.16095 * 179.97438 * 3 2 1 8 8 C 1.34420 * 109.44320 * 0.02562 * 7 3 2 9 9 C 1.47454 * 125.67352 * 180.02562 * 8 7 3 10 10 O 1.21597 * 119.99768 * 172.51855 * 9 8 7 11 11 N 1.34771 * 120.00277 * 352.52491 * 9 8 7 12 12 C 1.46498 * 119.99721 * 3.54371 * 11 9 8 13 13 C 1.46496 * 120.00263 * 183.54373 * 11 9 8 14 14 C 1.50701 * 109.47290 * 89.99640 * 13 11 9 15 15 C 1.38211 * 120.00190 * 270.28051 * 14 13 11 16 16 C 1.38254 * 120.00264 * 180.02562 * 15 14 13 17 17 C 1.38215 * 119.99835 * 359.96864 * 16 15 14 18 18 C 1.38254 * 120.00152 * 359.97438 * 17 16 15 19 Xx 1.81001 * 120.00273 * 179.97438 * 18 17 16 20 19 F 8.99425 * 138.93273 * 74.10129 * 7 1 2 21 20 F 1.60995 * 89.99824 * 314.99986 * 19 18 17 22 21 F 1.61004 * 89.99786 * 134.99937 * 19 18 17 23 22 F 1.61003 * 89.99983 * 45.00025 * 19 18 17 24 23 F 1.61003 * 90.00240 * 224.99748 * 19 18 17 25 24 C 1.38220 * 119.99681 * 359.81112 * 18 17 16 26 25 C 1.36546 * 108.64863 * 359.74967 * 8 7 3 27 26 H 1.08993 * 109.47271 * 270.31451 * 1 2 3 28 27 H 1.09005 * 109.47177 * 30.31594 * 1 2 3 29 28 H 1.09003 * 109.47271 * 150.30910 * 1 2 3 30 29 H 1.09002 * 109.47714 * 83.92851 * 12 11 9 31 30 H 1.09008 * 109.46982 * 203.92964 * 12 11 9 32 31 H 1.08999 * 109.47585 * 323.92524 * 12 11 9 33 32 H 1.09000 * 109.47591 * 210.00132 * 13 11 9 34 33 H 1.08996 * 109.47136 * 329.99850 * 13 11 9 35 34 H 1.07999 * 119.99862 * 359.97085 * 15 14 13 36 35 H 1.07997 * 120.00252 * 179.97438 * 16 15 14 37 36 H 1.08004 * 120.00416 * 179.97438 * 17 16 15 38 37 H 1.08005 * 119.99782 * 180.02562 * 25 18 17 39 38 H 1.07998 * 126.49529 * 180.02562 * 26 8 7 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 1.5070 0.0000 0.0000 3 6 2.3288 1.1053 0.0000 4 6 1.8883 2.5068 -0.0005 5 8 0.6936 2.7727 -0.0006 6 8 2.7159 3.4083 0.0000 7 8 3.6059 0.6787 0.0006 8 6 3.6287 -0.6653 0.0004 9 6 4.8410 -1.5047 0.0014 10 8 4.7463 -2.7093 0.1382 11 7 6.0540 -0.9370 -0.1492 12 6 6.1748 0.5204 -0.2360 13 6 7.2516 -1.7771 -0.2261 14 6 7.5208 -2.1377 -1.6644 15 6 6.9607 -3.2786 -2.2074 16 6 7.2081 -3.6096 -3.5267 17 6 8.0151 -2.7993 -4.3029 18 6 8.5745 -1.6574 -3.7601 19 9 10.5694 0.3471 -5.6824 20 9 10.3961 -1.8972 -5.3388 21 9 8.8677 0.7040 -4.2136 22 9 8.5720 -0.6969 -5.9840 23 9 10.6919 -0.4961 -3.5686 24 6 8.3235 -1.3241 -2.4424 25 6 2.3426 -1.1239 0.0053 26 1 -0.3633 0.0056 1.0276 27 1 -0.3634 0.8872 -0.5188 28 1 -0.3634 -0.8928 -0.5090 29 1 6.1987 0.9436 0.7682 30 1 7.0948 0.7781 -0.7609 31 1 5.3209 0.9241 -0.7801 32 1 8.1047 -1.2318 0.1776 33 1 7.0950 -2.6870 0.3533 34 1 6.3304 -3.9119 -1.6008 35 1 6.7707 -4.5013 -3.9509 36 1 8.2088 -3.0580 -5.3334 37 1 8.7602 -0.4319 -2.0184 38 1 2.0291 -2.1574 0.0068 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET