Wall clock time and date at job start Fri Jan 17 2020 00:33:51 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 1.53002 * 109.47372 * 179.97438 * 5 4 2 7 7 C 1.53004 * 109.46954 * 300.00323 * 6 5 4 8 8 C 1.53003 * 109.46754 * 60.00085 * 6 5 4 9 9 C 1.50694 * 109.47109 * 179.97438 * 6 5 4 10 10 O 1.21922 * 119.99714 * 150.00211 * 9 6 5 11 11 O 1.21924 * 120.00451 * 329.99917 * 9 6 5 12 12 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 13 13 C 1.50692 * 109.47257 * 295.00039 * 12 2 1 14 14 C 1.38215 * 120.00202 * 270.27490 * 13 12 2 15 15 C 1.38257 * 120.00447 * 179.97438 * 14 13 12 16 16 C 1.38218 * 119.99518 * 359.97438 * 15 14 13 17 17 C 1.38253 * 120.00185 * 359.97326 * 16 15 14 18 Xx 1.81005 * 119.99731 * 179.97438 * 17 16 15 19 18 F 7.25789 * 52.12757 * 91.22992 * 2 1 3 20 19 F 1.60999 * 90.00241 * 315.00381 * 18 17 16 21 20 F 1.60999 * 89.99759 * 135.00381 * 18 17 16 22 21 F 1.60999 * 89.99977 * 45.00430 * 18 17 16 23 22 F 1.61004 * 89.99920 * 225.00149 * 18 17 16 24 23 C 1.38210 * 120.00319 * 359.81967 * 17 16 15 25 24 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 26 25 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 27 26 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 29 28 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 30 29 H 1.09000 * 109.47130 * 299.99691 * 5 4 2 31 30 H 1.09002 * 109.47330 * 59.99705 * 5 4 2 32 31 H 1.08993 * 109.46961 * 59.99965 * 7 6 5 33 32 H 1.08998 * 109.46490 * 179.97438 * 7 6 5 34 33 H 1.09002 * 109.46916 * 299.99396 * 7 6 5 35 34 H 1.09000 * 109.47306 * 60.00190 * 8 6 5 36 35 H 1.09001 * 109.47198 * 180.02562 * 8 6 5 37 36 H 1.09000 * 109.46927 * 300.00131 * 8 6 5 38 37 H 1.09002 * 109.46861 * 54.99990 * 12 2 1 39 38 H 1.09001 * 109.46993 * 174.99627 * 12 2 1 40 39 H 1.08000 * 119.99658 * 359.97438 * 14 13 12 41 40 H 1.07988 * 120.00265 * 179.97438 * 15 14 13 42 41 H 1.08000 * 120.00000 * 179.97438 * 16 15 14 43 42 H 1.08000 * 120.00562 * 179.97438 * 24 17 16 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 2.0645 -0.6235 -3.6947 7 6 3.5894 -0.7328 -3.6331 8 6 1.4548 -2.0253 -3.7593 9 6 1.6653 0.1544 -4.9221 10 8 2.3640 0.1184 -5.9206 11 8 0.6436 0.8198 -4.9166 12 6 1.9587 -0.6924 1.1995 13 6 1.5600 0.0859 2.4267 14 6 2.3973 1.0656 2.9260 15 6 2.0314 1.7801 4.0517 16 6 0.8278 1.5149 4.6774 17 6 -0.0103 0.5357 4.1773 18 9 -2.9866 -0.1230 5.7279 19 9 -0.8484 0.2181 6.4280 20 9 -2.3238 0.1580 3.5665 21 9 -1.8745 1.7678 5.1127 22 9 -1.2977 -1.3917 4.8817 23 6 0.3536 -0.1756 3.0496 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0277 0.0005 27 1 3.0450 -0.7708 -1.1557 28 1 1.5241 -1.6911 -1.2453 29 1 0.4677 0.1757 -2.4892 30 1 1.9886 1.0961 -2.3997 31 1 3.8776 -1.2957 -2.7454 32 1 3.9529 -1.2469 -4.5228 33 1 4.0237 0.2659 -3.5870 34 1 0.3685 -1.9474 -3.8032 35 1 1.8188 -2.5392 -4.6490 36 1 1.7431 -2.5882 -2.8716 37 1 1.5240 -1.6910 1.2454 38 1 3.0450 -0.7707 1.1558 39 1 3.3376 1.2731 2.4368 40 1 2.6858 2.5453 4.4420 41 1 0.5421 2.0727 5.5569 42 1 -0.3009 -0.9409 2.6592 RHF calculation, no. of doubly occupied orbitals= 64 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