Wall clock time and date at job start Tue Jan 14 2020 12:00:14 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 1.52994 * 1 3 3 C 1.53002 * 109.46986 * 2 1 4 4 C 1.52993 * 109.47426 * 119.99917 * 2 1 3 5 5 C 1.53000 * 109.47360 * 300.00374 * 4 2 1 6 6 N 1.46495 * 109.47405 * 180.02562 * 5 4 2 7 7 C 1.34782 * 120.00291 * 180.02562 * 6 5 4 8 8 O 1.21586 * 119.99584 * 359.97438 * 7 6 5 9 9 N 1.34773 * 120.00297 * 179.97438 * 7 6 5 10 10 C 1.39937 * 120.00180 * 175.37162 * 9 7 6 11 11 C 1.38863 * 120.07252 * 215.35739 * 10 9 7 12 12 C 1.38114 * 119.93228 * 179.97438 * 11 10 9 13 13 C 1.38282 * 120.07026 * 0.02562 * 12 11 10 14 Xx 1.81001 * 119.92945 * 180.02562 * 13 12 11 15 14 F 9.67592 * 135.75616 * 139.82836 * 6 1 2 16 15 F 1.61007 * 90.00112 * 134.99830 * 14 13 12 17 16 F 1.60991 * 90.00019 * 314.99686 * 14 13 12 18 17 F 1.60998 * 89.99635 * 224.99405 * 14 13 12 19 18 F 1.61000 * 90.00156 * 44.99685 * 14 13 12 20 19 C 1.38284 * 120.13827 * 359.97394 * 13 12 11 21 20 C 1.38112 * 120.06914 * 359.79111 * 20 13 12 22 21 C 1.50704 * 109.47096 * 239.99946 * 2 1 3 23 22 O 1.21924 * 119.99803 * 149.99384 * 22 2 1 24 23 O 1.21918 * 120.00259 * 330.00014 * 22 2 1 25 24 H 1.09000 * 109.47568 * 60.00108 * 1 2 3 26 25 H 1.09009 * 109.47296 * 180.02562 * 1 2 3 27 26 H 1.08999 * 109.47298 * 299.99676 * 1 2 3 28 27 H 1.08994 * 109.47194 * 59.99725 * 3 2 1 29 28 H 1.08997 * 109.47114 * 180.02562 * 3 2 1 30 29 H 1.08997 * 109.47130 * 299.99864 * 3 2 1 31 30 H 1.09005 * 109.47242 * 60.00133 * 4 2 1 32 31 H 1.08997 * 109.47767 * 180.02562 * 4 2 1 33 32 H 1.09005 * 109.46746 * 300.00062 * 5 4 2 34 33 H 1.08997 * 109.47213 * 59.99652 * 5 4 2 35 34 H 0.97009 * 120.00279 * 359.97438 * 6 5 4 36 35 H 0.96998 * 120.00002 * 355.36811 * 9 7 6 37 36 H 1.07998 * 120.03459 * 359.95584 * 11 10 9 38 37 H 1.07999 * 119.96602 * 179.97438 * 12 11 10 39 38 H 1.08000 * 119.96254 * 180.02562 * 20 13 12 40 39 H 1.08003 * 120.03728 * 180.02562 * 21 20 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0400 -0.7212 1.2492 5 6 1.5300 0.0000 2.4985 6 7 2.0189 -0.6902 3.6946 7 6 1.6929 -0.2301 4.9188 8 8 0.9935 0.7582 5.0303 9 7 2.1423 -0.8653 6.0192 10 6 1.8856 -0.3337 7.2879 11 6 2.8313 -0.4547 8.2975 12 6 2.5751 0.0715 9.5485 13 6 1.3781 0.7180 9.7964 14 9 0.7545 2.0210 12.8964 15 9 0.4966 2.7592 10.7581 16 9 1.5965 0.0546 12.1159 17 9 -0.4375 0.7841 11.3985 18 9 2.5308 2.0297 11.4754 19 6 0.4342 0.8402 8.7931 20 6 0.6865 0.3204 7.5387 21 6 2.0323 -0.7104 -1.2305 22 8 3.0976 -0.3881 -1.7283 23 8 1.3734 -1.6074 -1.7282 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3634 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8900 27 1 1.6766 1.9564 0.8899 28 1 3.1299 1.4426 -0.0005 29 1 1.6766 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2492 31 1 3.1300 -0.7208 1.2495 32 1 1.8933 1.0277 2.4984 33 1 0.4400 -0.0001 2.4985 34 1 2.5766 -1.4789 3.6056 35 1 2.6436 -1.6911 5.9318 36 1 3.7660 -0.9601 8.1048 37 1 3.3101 -0.0227 10.3342 38 1 -0.4995 1.3461 8.9897 39 1 -0.0509 0.4165 6.7554 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