Wall clock time and date at job start Wed Jan 15 2020 09:10:02 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 N 1.46906 * 1 3 3 H 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.52993 * 109.47415 * 65.00135 * 4 2 1 6 6 C 1.50699 * 109.47204 * 179.97438 * 5 4 2 7 7 O 1.21925 * 120.00203 * 359.97438 * 6 5 4 8 8 O 1.21927 * 120.00151 * 180.02562 * 6 5 4 9 9 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 10 10 C 1.50692 * 109.47257 * 295.00039 * 9 2 1 11 11 C 1.38215 * 120.00202 * 270.27490 * 10 9 2 12 12 C 1.38257 * 120.00447 * 179.97438 * 11 10 9 13 13 C 1.38218 * 119.99518 * 359.97438 * 12 11 10 14 14 C 1.38253 * 120.00185 * 359.97326 * 13 12 11 15 Xx 1.81005 * 119.99731 * 179.97438 * 14 13 12 16 15 F 7.25789 * 52.12757 * 91.22992 * 2 1 3 17 16 F 1.60999 * 90.00241 * 315.00381 * 15 14 13 18 17 F 1.60999 * 89.99759 * 135.00381 * 15 14 13 19 18 F 1.60999 * 89.99977 * 45.00430 * 15 14 13 20 19 F 1.61004 * 89.99920 * 225.00149 * 15 14 13 21 20 C 1.38210 * 120.00319 * 359.81967 * 14 13 12 22 21 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 23 22 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 24 23 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 26 25 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 27 26 H 1.09000 * 109.47130 * 299.99691 * 5 4 2 28 27 H 1.09002 * 109.47330 * 59.99705 * 5 4 2 29 28 H 1.09002 * 109.46861 * 54.99990 * 9 2 1 30 29 H 1.09001 * 109.46993 * 174.99627 * 9 2 1 31 30 H 1.08000 * 119.99658 * 359.97438 * 11 10 9 32 31 H 1.07988 * 120.00265 * 179.97438 * 12 11 10 33 32 H 1.08000 * 120.00000 * 179.97438 * 13 12 11 34 33 H 1.08000 * 120.00562 * 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 -1.1994 5 6 1.5540 0.0975 -2.4455 6 6 2.0568 -0.6127 -3.6759 7 8 2.6815 -1.6540 -3.5663 8 8 1.8398 -0.1454 -4.7810 9 6 1.9587 -0.6924 1.1995 10 6 1.5600 0.0859 2.4267 11 6 2.3973 1.0656 2.9260 12 6 2.0314 1.7801 4.0517 13 6 0.8278 1.5149 4.6774 14 6 -0.0103 0.5357 4.1773 15 9 -2.9866 -0.1230 5.7279 16 9 -0.8484 0.2181 6.4280 17 9 -2.3238 0.1580 3.5665 18 9 -1.8745 1.7678 5.1127 19 9 -1.2977 -1.3917 4.8817 20 6 0.3536 -0.1756 3.0496 21 1 -0.3634 0.5138 0.8899 22 1 -0.3633 0.5138 -0.8900 23 1 -0.3633 -1.0277 0.0005 24 1 3.0450 -0.7708 -1.1557 25 1 1.5241 -1.6911 -1.2453 26 1 0.4677 0.1757 -2.4892 27 1 1.9886 1.0961 -2.3997 28 1 1.5240 -1.6910 1.2454 29 1 3.0450 -0.7707 1.1558 30 1 3.3376 1.2731 2.4368 31 1 2.6858 2.5453 4.4420 32 1 0.5421 2.0727 5.5569 33 1 -0.3009 -0.9409 2.6592 RHF calculation, no. of doubly occupied orbitals= 55 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