Wall clock time and date at job start Wed Jan 15 2020 13:51:49 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 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 H 1.08997 * 110.89289 * 325.69647 * 11 10 2 13 12 C 1.55160 * 111.00399 * 201.81638 * 11 10 2 14 13 C 1.54322 * 102.94218 * 206.42671 * 13 11 10 15 14 N 1.47022 * 107.27378 * 22.19202 * 14 13 11 16 15 C 1.34772 * 125.64644 * 181.09819 * 15 14 13 17 16 O 1.21599 * 120.00053 * 179.97438 * 16 15 14 18 17 C 1.47513 * 120.00488 * 359.97438 * 16 15 14 19 18 N 1.31179 * 122.57560 * 0.28939 * 18 16 15 20 19 S 1.56191 * 108.93706 * 179.97438 * 19 18 16 21 20 N 1.69351 * 97.39886 * 359.97438 * 20 19 18 22 21 C 1.30926 * 106.29647 * 359.75188 * 21 20 19 23 22 O 1.35786 * 123.73888 * 180.02562 * 22 21 20 24 23 C 1.47467 * 108.72333 * 1.02518 * 15 14 13 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.08996 * 110.71795 * 324.78899 * 13 11 10 29 28 H 1.09000 * 110.71877 * 88.05849 * 13 11 10 30 29 H 1.08998 * 109.88356 * 141.60989 * 14 13 11 31 30 H 1.09000 * 109.88319 * 262.77060 * 14 13 11 32 31 H 1.08993 * 110.36829 * 217.03553 * 24 15 14 33 32 H 1.09002 * 110.36680 * 94.71029 * 24 15 14 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 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 1 0.2313 -2.3492 0.5844 12 6 2.0406 -3.5873 0.5553 13 6 1.4370 -4.8367 -0.1201 14 7 0.7186 -4.3808 -1.3191 15 6 0.0352 -5.1689 -2.1724 16 8 -0.5237 -4.6808 -3.1358 17 6 -0.0349 -6.6235 -1.9378 18 7 0.5439 -7.2024 -0.9128 19 16 0.2672 -8.7383 -0.9752 20 7 -0.6575 -8.7359 -2.3939 21 6 -0.7273 -7.4883 -2.7848 22 8 -1.3927 -7.0824 -3.8967 23 6 0.8680 -2.9181 -1.4328 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 3.0791 -3.4499 0.2541 28 1 1.9587 -3.6576 1.6399 29 1 2.2326 -5.5255 -0.4041 30 1 0.7441 -5.3288 0.5625 31 1 -0.0524 -2.4708 -1.8078 32 1 1.7044 -2.6719 -2.0870 RHF calculation, no. of doubly occupied orbitals= 63 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