Wall clock time and date at job start Mon Jan 13 2020 18:33:25 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.50689 * 109.47549 * 179.97438 * 5 4 2 7 7 O 1.21283 * 120.00114 * 0.02562 * 6 5 4 8 8 N 1.34778 * 120.00514 * 179.97438 * 6 5 4 9 9 C 1.46498 * 120.00269 * 180.02562 * 8 6 5 10 10 C 1.50708 * 109.47019 * 180.02562 * 9 8 6 11 11 C 1.38213 * 119.99615 * 270.26996 * 10 9 8 12 12 C 1.38257 * 119.99614 * 179.97438 * 11 10 9 13 13 C 1.38217 * 119.99931 * 359.97438 * 12 11 10 14 14 C 1.38249 * 120.00378 * 359.97438 * 13 12 11 15 Xx 1.81001 * 120.00222 * 179.97438 * 14 13 12 16 15 F 9.19541 * 132.93931 * 218.15782 * 5 1 2 17 16 F 1.61000 * 89.99964 * 314.99593 * 15 14 13 18 17 F 1.61000 * 90.00035 * 134.99593 * 15 14 13 19 18 F 1.61005 * 89.99822 * 44.99912 * 15 14 13 20 19 F 1.60992 * 89.99854 * 224.99662 * 15 14 13 21 20 C 1.38216 * 119.99731 * 359.81310 * 14 13 12 22 21 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 23 22 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 24 23 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 25 24 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 26 25 H 0.97000 * 119.99350 * 0.02562 * 8 6 5 27 26 H 1.08998 * 109.46797 * 299.99696 * 9 8 6 28 27 H 1.08994 * 109.47567 * 60.00271 * 9 8 6 29 28 H 1.07990 * 120.00199 * 359.97438 * 11 10 9 30 29 H 1.07996 * 119.99644 * 179.97438 * 12 11 10 31 30 H 1.08006 * 119.99388 * 179.97438 * 13 12 11 32 31 H 1.08000 * 120.00034 * 180.02562 * 21 14 13 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 1.7322 -3.7730 0.0178 7 8 2.9450 -3.7730 0.0173 8 7 1.0584 -4.9402 0.0242 9 6 1.7910 -6.2089 0.0301 10 6 0.8117 -7.3544 0.0360 11 6 0.3588 -7.8702 1.2357 12 6 -0.5399 -8.9207 1.2411 13 6 -0.9859 -9.4548 0.0468 14 6 -0.5337 -8.9382 -1.1532 15 9 -1.6328 -10.2627 -4.1082 16 9 -0.8934 -11.1228 -2.1361 17 9 -1.3411 -8.1533 -3.2980 18 9 -2.6248 -9.6441 -2.1518 19 9 0.3902 -9.6320 -3.2822 20 6 0.3614 -7.8851 -1.1586 21 1 2.5995 -1.3670 -0.8835 22 1 2.5994 -1.3585 0.8964 23 1 0.3523 -2.4058 0.9022 24 1 0.3517 -2.4146 -0.8779 25 1 0.0884 -4.9402 0.0249 26 1 2.4169 -6.2711 -0.8601 27 1 2.4183 -6.2622 0.9199 28 1 0.7070 -7.4526 2.1687 29 1 -0.8935 -9.3240 2.1785 30 1 -1.6877 -10.2758 0.0511 31 1 0.7144 -7.4812 -2.0960 RHF calculation, no. of doubly occupied orbitals= 57 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