Wall clock time and date at job start Wed Jan 15 2020 13:24:47 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 1.22360 * 1 3 3 O 1.22352 * 119.99771 * 2 1 4 4 C 1.47059 * 119.99901 * 179.72949 * 2 1 3 5 5 C 1.39919 * 121.00979 * 353.96232 * 4 2 1 6 6 N 1.32175 * 118.97688 * 179.97438 * 5 4 2 7 7 C 1.31986 * 121.21922 * 0.02562 * 6 5 4 8 8 N 1.31683 * 122.27035 * 0.02562 * 7 6 5 9 9 C 1.32973 * 120.85804 * 359.68152 * 8 7 6 10 10 N 1.37743 * 120.64855 * 179.97438 * 9 8 7 11 11 C 1.46493 * 120.00411 * 5.50360 * 10 9 8 12 12 C 1.50706 * 109.47134 * 179.97438 * 11 10 9 13 13 C 1.38216 * 119.99699 * 270.26843 * 12 11 10 14 14 C 1.38258 * 119.99567 * 180.02562 * 13 12 11 15 15 C 1.38213 * 120.00100 * 359.97438 * 14 13 12 16 16 C 1.38251 * 120.00098 * 359.97438 * 15 14 13 17 Xx 1.81005 * 120.00264 * 179.97438 * 16 15 14 18 17 F 8.99840 * 140.21878 * 34.06404 * 2 1 3 19 18 F 1.61006 * 89.99391 * 314.99677 * 17 16 15 20 19 F 1.60993 * 90.00425 * 134.99746 * 17 16 15 21 20 F 1.61001 * 89.99894 * 44.99482 * 17 16 15 22 21 F 1.61003 * 89.99922 * 224.99945 * 17 16 15 23 22 C 1.38218 * 120.00208 * 359.81139 * 16 15 14 24 23 H 1.08001 * 120.51335 * 359.95434 * 5 4 2 25 24 H 1.08001 * 118.86364 * 179.97438 * 7 6 5 26 25 H 0.97003 * 119.99292 * 185.49571 * 10 9 8 27 26 H 1.09003 * 109.47176 * 299.99470 * 11 10 9 28 27 H 1.09007 * 109.47279 * 59.99677 * 11 10 9 29 28 H 1.07998 * 120.00214 * 359.97438 * 13 12 11 30 29 H 1.08002 * 119.99676 * 179.97438 * 14 13 12 31 30 H 1.08004 * 119.99950 * 179.97438 * 15 14 13 32 31 H 1.08003 * 120.00295 * 180.02562 * 23 16 15 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 1.2236 0.0000 0.0000 3 8 1.8353 1.0596 0.0000 4 6 1.9589 -1.2736 0.0060 5 6 1.2865 -2.4935 0.1379 6 7 1.9872 -3.6142 0.1378 7 6 3.3014 -3.5992 0.0165 8 7 3.9832 -2.4797 -0.1095 9 6 3.3647 -1.3027 -0.1259 10 7 4.0821 -0.1342 -0.2574 11 6 5.5257 -0.1845 -0.5016 12 6 6.0667 1.2183 -0.6057 13 6 6.1096 1.8530 -1.8328 14 6 6.6065 3.1397 -1.9284 15 6 7.0596 3.7914 -0.7970 16 6 7.0157 3.1568 0.4305 17 9 8.1388 4.7697 3.2250 18 9 8.9115 4.5057 1.1046 19 9 6.3083 3.5143 2.7197 20 9 6.8234 5.3406 1.4614 21 9 8.3963 2.6794 2.3630 22 6 6.5149 1.8722 0.5269 23 1 0.2115 -2.5190 0.2386 24 1 3.8362 -4.5375 0.0215 25 1 3.6314 0.7220 -0.1884 26 1 6.0157 -0.7029 0.3226 27 1 5.7184 -0.7179 -1.4324 28 1 5.7559 1.3436 -2.7170 29 1 6.6404 3.6355 -2.8873 30 1 7.4481 4.7963 -0.8718 31 1 6.4802 1.3766 1.4859 RHF calculation, no. of doubly occupied orbitals= 60 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