Wall clock time and date at job start Tue Jan 14 2020 12:02:12 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 1.53002 * 1 3 3 C 1.53000 * 109.47222 * 2 1 4 4 C 1.53001 * 109.47296 * 300.00381 * 3 2 1 5 5 C 1.52998 * 109.47141 * 299.99771 * 4 3 2 6 6 C 1.53006 * 109.46727 * 60.00537 * 3 2 1 7 7 N 1.46498 * 109.47427 * 59.99942 * 6 3 2 8 8 C 1.34778 * 119.99902 * 180.02562 * 7 6 3 9 9 O 1.21588 * 120.00149 * 359.97438 * 8 7 6 10 10 N 1.34776 * 119.99516 * 180.02562 * 8 7 6 11 11 C 1.39952 * 119.99493 * 175.37277 * 10 8 7 12 12 C 1.38865 * 120.06491 * 215.35336 * 11 10 8 13 13 C 1.38114 * 119.92521 * 179.97438 * 12 11 10 14 14 C 1.38284 * 120.07189 * 0.02562 * 13 12 11 15 Xx 1.81004 * 119.92821 * 180.02562 * 14 13 12 16 15 F 9.67577 * 135.04888 * 200.79098 * 7 1 2 17 16 F 1.61000 * 89.99777 * 135.00163 * 15 14 13 18 17 F 1.61001 * 89.99825 * 314.99693 * 15 14 13 19 18 F 1.61003 * 89.99703 * 225.00019 * 15 14 13 20 19 F 1.60990 * 90.00219 * 44.99834 * 15 14 13 21 20 C 1.38278 * 120.13915 * 359.97438 * 14 13 12 22 21 C 1.38113 * 120.07057 * 359.78545 * 21 14 13 23 22 C 1.50701 * 109.47358 * 180.02562 * 3 2 1 24 23 O 1.21921 * 119.99776 * 0.02562 * 23 3 2 25 24 O 1.21921 * 119.99916 * 180.02562 * 23 3 2 26 25 H 1.09003 * 109.46794 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.46609 * 299.99626 * 1 2 3 28 27 H 1.08994 * 109.47038 * 59.99320 * 1 2 3 29 28 H 1.08998 * 109.47536 * 120.00671 * 2 1 3 30 29 H 1.09003 * 109.47106 * 240.00385 * 2 1 3 31 30 H 1.09003 * 109.47038 * 59.99729 * 4 3 2 32 31 H 1.09003 * 109.46980 * 179.97438 * 4 3 2 33 32 H 1.09007 * 109.46877 * 60.00052 * 5 4 3 34 33 H 1.08998 * 109.46784 * 179.97438 * 5 4 3 35 34 H 1.09003 * 109.47120 * 299.99908 * 5 4 3 36 35 H 1.09003 * 109.47014 * 180.02562 * 6 3 2 37 36 H 1.09003 * 109.46560 * 299.99623 * 6 3 2 38 37 H 0.96996 * 119.99580 * 359.97438 * 7 6 3 39 38 H 0.96991 * 120.00316 * 355.36553 * 10 8 7 40 39 H 1.08001 * 120.03965 * 359.95863 * 12 11 10 41 40 H 1.08003 * 119.96432 * 179.97438 * 13 12 11 42 41 H 1.07997 * 119.96127 * 180.02562 * 21 14 13 43 42 H 1.08005 * 120.03479 * 180.02562 * 22 21 14 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 1.4425 0.0000 4 6 1.5300 2.1638 -1.2492 5 6 2.0399 1.4427 -2.4985 6 6 1.5301 2.1636 1.2494 7 7 2.0185 1.4730 2.4455 8 6 1.6925 1.9331 3.6696 9 8 0.9934 2.9217 3.7813 10 7 2.1422 1.2980 4.7700 11 6 1.8854 1.8296 6.0388 12 6 2.8313 1.7089 7.0483 13 6 2.5750 2.2351 8.2992 14 6 1.3778 2.8812 8.5472 15 9 0.7534 4.1830 11.6474 16 9 0.4958 4.9220 9.5090 17 9 1.5968 2.2179 10.8667 18 9 -0.4376 2.9466 10.1497 19 9 2.5302 4.1933 10.2261 20 6 0.4339 3.0031 7.5441 21 6 0.6862 2.4834 6.2896 22 6 3.5471 1.4425 -0.0006 23 8 4.1566 0.3867 -0.0015 24 8 4.1566 2.4984 -0.0003 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3632 0.5138 0.8900 27 1 -0.3633 0.5139 -0.8899 28 1 1.8934 -0.5139 0.8899 29 1 1.8934 -0.5138 -0.8900 30 1 0.4400 2.1638 -1.2491 31 1 1.8930 3.1916 -1.2489 32 1 1.6766 0.4149 -2.4985 33 1 1.6762 1.9563 -3.3884 34 1 3.1300 1.4427 -2.4985 35 1 1.8931 3.1915 1.2492 36 1 0.4401 2.1636 1.2493 37 1 2.5758 0.6842 2.3564 38 1 2.6438 0.4724 4.6825 39 1 3.7663 1.2038 6.8554 40 1 3.3102 2.1412 9.0849 41 1 -0.5000 3.5086 7.7408 42 1 -0.0514 2.5793 5.5064 RHF calculation, no. of doubly occupied orbitals= 69 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