Wall clock time and date at job start Wed Jan 15 2020 13:46:22 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.50703 * 1 3 3 C 1.38402 * 119.36979 * 2 1 4 4 C 1.38287 * 119.52854 * 179.97438 * 3 2 1 5 5 C 1.40132 * 118.35658 * 359.97438 * 4 3 2 6 6 C 1.47038 * 120.62378 * 180.02562 * 5 4 3 7 7 O 1.22349 * 120.00058 * 354.17427 * 6 5 4 8 8 O 1.22355 * 119.99582 * 174.17053 * 6 5 4 9 9 C 1.40718 * 118.74335 * 0.02562 * 5 4 3 10 10 N 1.38131 * 119.83591 * 179.97438 * 9 5 4 11 11 C 1.46502 * 119.99833 * 185.55113 * 10 9 5 12 12 C 1.50694 * 109.47405 * 179.97438 * 11 10 9 13 13 C 1.38208 * 119.99946 * 270.27358 * 12 11 10 14 14 C 1.38261 * 120.00282 * 179.97438 * 13 12 11 15 15 C 1.38217 * 119.99640 * 359.97438 * 14 13 12 16 16 C 1.38254 * 120.00154 * 359.97438 * 15 14 13 17 Xx 1.81004 * 120.00144 * 179.97438 * 16 15 14 18 17 F 9.21678 * 102.59239 * 155.21169 * 5 1 2 19 18 F 1.61002 * 89.99952 * 314.99921 * 17 16 15 20 19 F 1.61002 * 89.99949 * 135.00262 * 17 16 15 21 20 F 1.61004 * 89.99647 * 45.00253 * 17 16 15 22 21 F 1.61000 * 89.99898 * 225.00076 * 17 16 15 23 22 C 1.38216 * 120.00049 * 359.81419 * 16 15 14 24 23 N 1.31851 * 119.36706 * 179.72669 * 2 1 3 25 24 H 1.09003 * 109.46986 * 270.27323 * 1 2 3 26 25 H 1.09004 * 109.47247 * 30.27226 * 1 2 3 27 26 H 1.08997 * 109.47374 * 150.27414 * 1 2 3 28 27 H 1.07999 * 120.22960 * 359.95398 * 3 2 1 29 28 H 1.08006 * 120.81561 * 179.97438 * 4 3 2 30 29 H 0.96996 * 120.00513 * 5.54326 * 10 9 5 31 30 H 1.09002 * 109.46582 * 299.99883 * 11 10 9 32 31 H 1.08998 * 109.47397 * 59.99467 * 11 10 9 33 32 H 1.07996 * 120.00265 * 359.97438 * 13 12 11 34 33 H 1.07993 * 120.00406 * 179.97438 * 14 13 12 35 34 H 1.08000 * 119.99885 * 179.97438 * 15 14 13 36 35 H 1.07996 * 120.00593 * 179.97438 * 23 16 15 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 2.1858 1.2061 0.0000 4 6 3.5687 1.2100 0.0005 5 6 4.2377 -0.0214 0.0016 6 6 5.7070 -0.0755 0.0028 7 8 6.3572 0.9554 -0.1047 8 8 6.2794 -1.1514 0.1114 9 6 3.4766 -1.2050 0.0016 10 7 4.1128 -2.4311 0.0021 11 6 3.3292 -3.6628 -0.1207 12 6 4.2548 -4.8517 -0.0941 13 6 4.7865 -5.3401 -1.2726 14 6 5.6361 -6.4306 -1.2482 15 6 5.9541 -7.0320 -0.0451 16 6 5.4231 -6.5429 1.1340 17 9 6.2896 8.1347 -3.7689 18 9 5.6020 -8.7793 2.0475 19 9 6.0759 -5.8825 3.3714 20 9 7.3879 -7.3850 2.2734 21 9 4.2901 -7.2768 3.1454 22 6 4.5772 -5.4500 1.1100 23 7 2.1536 -1.1491 0.0055 24 1 -0.3633 0.0049 1.0277 25 1 -0.3634 0.8876 -0.5181 26 1 -0.3634 -0.8924 -0.5095 27 1 1.6393 2.1376 -0.0007 28 1 4.1194 2.1391 0.0001 29 1 5.0782 -2.4766 0.0836 30 1 2.6263 -3.7305 0.7096 31 1 2.7797 -3.6517 -1.0620 32 1 4.5384 -4.8699 -2.2127 33 1 6.0513 -6.8124 -2.1692 34 1 6.6175 -7.8841 -0.0260 35 1 4.1620 -5.0681 2.0309 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). 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