Wall clock time and date at job start Wed Jan 15 2020 10:20:56 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 1.50691 * 109.47326 * 65.00404 * 4 2 1 6 6 C 1.38214 * 119.99712 * 270.26845 * 5 4 2 7 7 C 1.38256 * 120.00233 * 180.02562 * 6 5 4 8 8 C 1.38216 * 119.99617 * 359.97438 * 7 6 5 9 9 C 1.38248 * 120.00336 * 359.97438 * 8 7 6 10 Xx 1.81007 * 120.00461 * 179.97438 * 9 8 7 11 10 F 7.25787 * 111.43400 * 308.19363 * 2 1 3 12 11 F 1.61002 * 89.99581 * 314.99850 * 10 9 8 13 12 F 1.60994 * 90.00123 * 135.00130 * 10 9 8 14 13 F 1.60999 * 89.99646 * 44.99722 * 10 9 8 15 14 F 1.60999 * 89.99843 * 225.00067 * 10 9 8 16 15 C 1.38213 * 119.99971 * 359.81474 * 9 8 7 17 16 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 18 17 C 1.52996 * 109.47254 * 295.00037 * 17 2 1 19 18 C 1.50696 * 115.55063 * 325.67197 * 18 17 2 20 19 O 1.21920 * 120.00388 * 149.99901 * 19 18 17 21 20 O 1.21926 * 119.99958 * 329.99541 * 19 18 17 22 21 C 1.53000 * 117.49818 * 111.37877 * 18 17 2 23 22 C 1.53001 * 117.49715 * 180.02562 * 18 17 2 24 23 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 25 24 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 26 25 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 28 27 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 29 28 H 1.08002 * 119.99918 * 359.97438 * 6 5 4 30 29 H 1.08001 * 120.00533 * 179.97438 * 7 6 5 31 30 H 1.08002 * 119.99530 * 179.97438 * 8 7 6 32 31 H 1.08001 * 120.00458 * 179.97438 * 16 9 8 33 32 H 1.09002 * 109.46861 * 54.99990 * 17 2 1 34 33 H 1.09001 * 109.46993 * 174.99627 * 17 2 1 35 34 H 1.09004 * 117.49575 * 214.97676 * 22 18 17 36 35 H 1.09004 * 117.50077 * 359.97438 * 22 18 17 37 36 H 1.08996 * 117.50095 * 359.97438 * 23 18 17 38 37 H 1.09006 * 117.49827 * 145.02726 * 23 18 17 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 1.5601 0.0857 -2.4267 6 6 0.3520 -0.1725 -3.0465 7 6 -0.0136 0.5411 -4.1729 8 6 0.8290 1.5130 -4.6788 9 6 2.0369 1.7720 -4.0583 10 9 4.1213 4.1773 -5.3096 11 9 2.8977 2.4795 -6.2092 12 9 3.3835 3.6089 -3.2332 13 9 1.8878 4.0405 -4.8948 14 9 4.3933 2.0479 -4.5476 15 6 2.4004 1.0616 -2.9297 16 6 1.9587 -0.6924 1.1995 17 6 1.5539 0.0978 2.4455 18 6 1.5351 1.5963 2.2871 19 8 0.7592 2.2691 2.9442 20 8 2.2960 2.1359 1.5019 21 6 0.5083 -0.5284 3.3704 22 6 1.9743 -0.4634 3.8054 23 1 -0.3634 0.5138 0.8899 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 3.0450 -0.7708 -1.1557 27 1 1.5241 -1.6911 -1.2453 28 1 -0.3062 -0.9322 -2.6514 29 1 -0.9574 0.3392 -4.6574 30 1 0.5436 2.0701 -5.5589 31 1 3.3442 1.2636 -2.4451 32 1 1.5240 -1.6910 1.2454 33 1 3.0450 -0.7707 1.1558 34 1 -0.1935 0.1435 3.8645 35 1 0.1085 -1.5032 3.0910 36 1 2.5388 -1.3957 3.8124 37 1 2.2364 0.2513 4.5856 RHF calculation, no. of doubly occupied orbitals= 60 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