Wall clock time and date at job start Wed Jan 15 2020 11:30:39 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47015 * 125.65208 * 180.30929 * 10 2 1 12 11 C 1.54316 * 107.27384 * 178.90709 * 11 10 2 13 12 H 1.09006 * 110.72408 * 96.17088 * 12 11 10 14 13 O 1.42902 * 110.72036 * 219.26604 * 12 11 10 15 14 C 1.55160 * 102.94372 * 337.80971 * 12 11 10 16 15 H 1.08999 * 110.99928 * 277.42695 * 15 12 11 17 16 N 1.46498 * 111.00535 * 153.61722 * 15 12 11 18 17 C 1.34774 * 119.99901 * 155.00076 * 17 15 12 19 18 O 1.21597 * 120.00135 * 359.97438 * 18 17 15 20 19 C 1.47511 * 120.00059 * 179.97438 * 18 17 15 21 20 N 1.31170 * 122.57714 * 0.29124 * 20 18 17 22 21 S 1.56194 * 108.93626 * 179.97438 * 21 20 18 23 22 N 1.69340 * 97.39886 * 359.97438 * 22 21 20 24 23 C 1.30930 * 106.29975 * 359.75366 * 23 22 21 25 24 O 1.35780 * 123.74084 * 180.02562 * 24 23 22 26 25 C 1.47426 * 125.64505 * 0.02562 * 10 2 1 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 1.09006 * 109.88398 * 298.32551 * 11 10 2 30 29 H 1.08999 * 109.88226 * 59.48616 * 11 10 2 31 30 H 0.96701 * 114.00128 * 298.54125 * 14 12 11 32 31 H 0.97003 * 119.99877 * 334.98979 * 17 15 12 33 32 H 1.09000 * 110.55710 * 323.06329 * 26 10 2 34 33 H 1.08998 * 110.07601 * 85.31782 * 26 10 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 3.3498 -1.3118 0.0128 11 6 3.6607 -2.8230 0.0457 12 1 3.8486 -3.2000 -0.9597 13 8 4.7738 -3.0917 0.9006 14 6 2.3577 -3.4333 0.6262 15 1 2.3477 -3.3702 1.7143 16 7 2.1832 -4.8183 0.1818 17 6 1.4496 -5.6753 0.9193 18 8 0.9330 -5.2990 1.9538 19 6 1.2734 -7.0697 0.4716 20 7 1.8121 -7.5306 -0.6320 21 16 1.4237 -9.0346 -0.7960 22 7 0.4977 -9.1757 0.6148 23 6 0.5270 -8.0012 1.1926 24 8 -0.1063 -7.7190 2.3601 25 6 1.2790 -2.5102 0.0117 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 3.7708 -0.8662 -0.8885 29 1 3.7658 -0.8284 0.8968 30 1 5.5964 -2.6675 0.6204 31 1 2.5955 -5.1185 -0.6433 32 1 0.3777 -2.5197 0.6247 33 1 1.0489 -2.8214 -1.0073 RHF calculation, no. of doubly occupied orbitals= 66 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