Wall clock time and date at job start Wed Jan 15 2020 14:09:27 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= 0 * 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 1.50706 * 1 3 3 C 1.38396 * 119.36890 * 2 1 4 4 C 1.38288 * 119.52974 * 179.97438 * 3 2 1 5 5 C 1.40131 * 118.35441 * 0.02562 * 4 3 2 6 6 C 1.47037 * 120.62377 * 180.02562 * 5 4 3 7 7 O 1.22354 * 120.00416 * 359.97438 * 6 5 4 8 8 O 1.22361 * 119.99878 * 180.02562 * 6 5 4 9 9 C 1.40713 * 118.74908 * 359.97438 * 5 4 3 10 10 N 1.38118 * 119.84648 * 180.02562 * 9 5 4 11 11 C 1.46895 * 111.00670 * 116.04292 * 10 9 5 12 12 C 1.46901 * 111.00101 * 240.00329 * 10 9 5 13 13 C 1.50696 * 109.47369 * 169.99906 * 12 10 9 14 14 C 1.38221 * 119.99885 * 270.26894 * 13 12 10 15 15 C 1.38248 * 120.00156 * 180.02562 * 14 13 12 16 16 C 1.38220 * 120.00186 * 359.97438 * 15 14 13 17 17 C 1.38251 * 119.99945 * 359.97438 * 16 15 14 18 Xx 1.80993 * 120.00094 * 179.97438 * 17 16 15 19 18 F 9.65883 * 89.67223 * 177.65211 * 5 1 2 20 19 F 1.61001 * 90.00058 * 315.00345 * 18 17 16 21 20 F 1.60996 * 90.00246 * 135.00307 * 18 17 16 22 21 F 1.60996 * 90.00102 * 45.00244 * 18 17 16 23 22 F 1.61004 * 90.00300 * 225.00327 * 18 17 16 24 23 C 1.38222 * 119.99927 * 359.82026 * 17 16 15 25 24 N 1.31855 * 119.36547 * 179.73334 * 2 1 3 26 25 H 0.96997 * 119.11041 * 0.24664 * 25 2 1 27 26 H 1.09001 * 109.46953 * 270.26805 * 1 2 3 28 27 H 1.09000 * 109.47318 * 30.26403 * 1 2 3 29 28 H 1.09000 * 109.47161 * 150.27033 * 1 2 3 30 29 H 1.08001 * 120.23253 * 359.95939 * 3 2 1 31 30 H 1.08004 * 120.81779 * 179.97438 * 4 3 2 32 31 H 1.09003 * 109.47134 * 60.00234 * 11 10 9 33 32 H 1.09003 * 109.47417 * 180.02562 * 11 10 9 34 33 H 1.09004 * 109.47359 * 300.00157 * 11 10 9 35 34 H 1.09008 * 109.46794 * 289.99554 * 12 10 9 36 35 H 1.08994 * 109.47805 * 49.98964 * 12 10 9 37 36 H 1.07997 * 119.99348 * 359.97438 * 14 13 12 38 37 H 1.07999 * 119.99745 * 179.97438 * 15 14 13 39 38 H 1.08000 * 119.99869 * 179.97438 * 16 15 14 40 39 H 1.07999 * 119.99802 * 179.97438 * 24 17 16 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 1.5071 0.0000 0.0000 3 6 2.1858 1.2061 0.0000 4 6 3.5687 1.2100 0.0005 5 6 4.2377 -0.0213 0.0005 6 6 5.7070 -0.0754 0.0016 7 8 6.3574 0.9609 0.0021 8 8 6.2794 -1.1569 0.0011 9 6 3.4767 -1.2050 0.0005 10 7 4.1127 -2.4310 0.0010 11 6 3.8203 -3.1754 1.2332 12 6 3.7470 -3.2143 -1.1867 13 6 4.6355 -4.4278 -1.2813 14 6 5.8297 -4.3577 -1.9738 15 6 6.6446 -5.4710 -2.0611 16 6 6.2654 -6.6542 -1.4555 17 6 5.0715 -6.7242 -0.7620 18 9 4.2310 9.6294 -0.3952 19 9 4.9941 -9.0860 -1.2949 20 9 4.1552 -7.4616 1.3557 21 9 6.0648 -8.4539 0.6125 22 9 3.0843 -8.0936 -0.5517 23 6 4.2587 -5.6099 -0.6711 24 7 2.1537 -1.1491 0.0053 25 1 1.6465 -1.9759 0.0055 26 1 -0.3633 0.0048 1.0277 27 1 -0.3634 0.8876 -0.5179 28 1 -0.3633 -0.8924 -0.5096 29 1 1.6393 2.1376 -0.0007 30 1 4.1194 2.1391 0.0001 31 1 2.7456 -3.3393 1.3123 32 1 4.3338 -4.1366 1.2076 33 1 4.1649 -2.6026 2.0942 34 1 2.7069 -3.5309 -1.1070 35 1 3.8727 -2.6014 -2.0791 36 1 6.1257 -3.4332 -2.4473 37 1 7.5774 -5.4162 -2.6025 38 1 6.9019 -7.5241 -1.5241 39 1 3.3259 -5.6646 -0.1297 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). 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