Wall clock time and date at job start Mon Jan 13 2020 17:36:06 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 1.53001 * 1 3 3 C 1.53011 * 109.46815 * 2 1 4 4 C 1.52997 * 109.46783 * 300.00027 * 3 2 1 5 5 C 1.52991 * 109.47535 * 299.99892 * 4 3 2 6 6 C 1.53001 * 109.47059 * 60.00369 * 3 2 1 7 7 C 1.50696 * 109.47288 * 59.99562 * 6 3 2 8 8 O 1.21292 * 119.99704 * 0.02562 * 7 6 3 9 9 N 1.34772 * 120.00039 * 180.02562 * 7 6 3 10 10 C 1.39923 * 120.00126 * 175.36874 * 9 7 6 11 11 C 1.38856 * 120.07509 * 35.33238 * 10 9 7 12 12 C 1.38132 * 119.93317 * 180.02562 * 11 10 9 13 13 C 1.38259 * 120.06839 * 0.02562 * 12 11 10 14 14 C 1.38298 * 120.14425 * 0.02562 * 13 12 11 15 Xx 1.81000 * 119.96629 * 180.02562 * 14 13 12 16 15 F 8.96546 * 98.39071 * 249.70427 * 6 1 2 17 16 F 1.61004 * 89.99959 * 314.99788 * 15 14 13 18 17 F 1.61001 * 90.00017 * 135.00283 * 15 14 13 19 18 F 1.60993 * 89.99968 * 44.99993 * 15 14 13 20 19 F 1.61007 * 90.00008 * 225.00083 * 15 14 13 21 20 C 1.38096 * 120.06857 * 359.67755 * 14 13 12 22 21 C 1.50700 * 109.47004 * 180.02562 * 3 2 1 23 22 O 1.21923 * 120.00132 * 359.97438 * 22 3 2 24 23 O 1.21921 * 119.99681 * 180.02562 * 22 3 2 25 24 H 1.08999 * 109.47028 * 299.99475 * 1 2 3 26 25 H 1.08998 * 109.47556 * 59.99685 * 1 2 3 27 26 H 1.08999 * 109.46720 * 179.97438 * 1 2 3 28 27 H 1.08995 * 109.47624 * 119.99552 * 2 1 3 29 28 H 1.08999 * 109.47028 * 240.00525 * 2 1 3 30 29 H 1.08997 * 109.47279 * 60.00590 * 4 3 2 31 30 H 1.08999 * 109.46797 * 179.97438 * 4 3 2 32 31 H 1.09003 * 109.47347 * 180.02562 * 5 4 3 33 32 H 1.08997 * 109.47403 * 300.00062 * 5 4 3 34 33 H 1.08999 * 109.47077 * 60.00172 * 5 4 3 35 34 H 1.08994 * 109.46703 * 180.02562 * 6 3 2 36 35 H 1.09008 * 109.46754 * 300.00132 * 6 3 2 37 36 H 0.97003 * 120.00039 * 355.36340 * 9 7 6 38 37 H 1.08004 * 120.02860 * 359.97438 * 11 10 9 39 38 H 1.07996 * 119.96356 * 180.02562 * 12 11 10 40 39 H 1.08001 * 119.92744 * 179.97438 * 13 12 11 41 40 H 1.08000 * 120.03443 * 179.97438 * 21 14 13 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 6 1.5299 2.1638 -1.2492 5 6 2.0399 1.4426 -2.4984 6 6 1.5300 2.1638 1.2493 7 6 2.0323 1.4534 2.4797 8 8 2.7300 0.4675 2.3683 9 7 1.7063 1.9135 3.7038 10 6 2.0908 1.2003 4.8446 11 6 3.3061 0.5291 4.8689 12 6 3.6825 -0.1745 5.9964 13 6 2.8503 -0.2114 7.0998 14 6 1.6387 0.4551 7.0785 15 9 -0.4105 0.3619 9.8148 16 9 0.8049 -1.1806 8.6590 17 9 0.3014 1.9887 8.3930 18 9 1.8167 0.6852 9.4834 19 9 -0.7104 0.1230 7.5686 20 6 1.2593 1.1654 5.9566 21 6 3.5470 1.4427 -0.0006 22 8 4.1566 0.3868 -0.0006 23 8 4.1565 2.4986 -0.0003 24 1 -0.3633 0.5137 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8934 -0.5137 0.8900 28 1 1.8933 -0.5137 -0.8900 29 1 0.4399 2.1638 -1.2492 30 1 1.8928 3.1916 -1.2490 31 1 1.6768 1.9567 -3.3884 32 1 3.1298 1.4427 -2.4985 33 1 1.6766 0.4149 -2.4985 34 1 1.8929 3.1916 1.2490 35 1 0.4399 2.1637 1.2493 36 1 1.2052 2.7391 3.7940 37 1 3.9561 0.5566 4.0067 38 1 4.6278 -0.6963 6.0160 39 1 3.1466 -0.7626 7.9801 40 1 0.3129 1.6853 5.9404 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET