Wall clock time and date at job start Tue Jan 14 2020 14:12:08 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 O 2 2 C 1.21923 * 1 3 3 O 1.21918 * 119.99970 * 2 1 4 4 C 1.50701 * 119.99435 * 179.72711 * 2 1 3 5 5 C 1.53005 * 119.64414 * 224.27383 * 4 2 1 6 6 C 1.52996 * 130.39810 * 150.00568 * 4 2 1 7 7 H 1.09007 * 130.39992 * 359.97438 * 6 4 2 8 8 C 1.52993 * 90.10327 * 229.22740 * 6 4 2 9 9 H 1.09006 * 113.13574 * 115.21579 * 8 6 4 10 10 N 1.46501 * 113.13297 * 244.61060 * 8 6 4 11 11 C 1.34777 * 120.00056 * 204.99493 * 10 8 6 12 12 O 1.21583 * 120.00281 * 0.02562 * 11 10 8 13 13 N 1.34776 * 119.99687 * 179.97438 * 11 10 8 14 14 C 1.39946 * 120.00139 * 175.36665 * 13 11 10 15 15 C 1.38848 * 120.06298 * 35.34525 * 14 13 11 16 16 C 1.38136 * 119.92678 * 179.97438 * 15 14 13 17 17 C 1.38261 * 120.07151 * 0.02803 * 16 15 14 18 18 C 1.38308 * 120.13718 * 359.97438 * 17 16 15 19 Xx 1.81000 * 119.96220 * 179.97438 * 18 17 16 20 19 F 8.83835 * 137.69205 * 161.51671 * 10 1 2 21 20 F 1.61001 * 90.00329 * 315.00122 * 19 18 17 22 21 F 1.61000 * 89.99886 * 135.00577 * 19 18 17 23 22 F 1.60999 * 90.00087 * 45.00303 * 19 18 17 24 23 F 1.60999 * 89.99913 * 225.00303 * 19 18 17 25 24 C 1.38093 * 120.06926 * 359.70456 * 18 17 16 26 25 C 1.52992 * 119.74653 * 30.90456 * 4 2 1 27 26 H 1.09004 * 117.50111 * 345.31568 * 5 4 2 28 27 H 1.08993 * 117.50059 * 130.33958 * 5 4 2 29 28 H 0.96997 * 119.99798 * 25.00533 * 10 8 6 30 29 H 0.97001 * 120.00321 * 355.37291 * 13 11 10 31 30 H 1.07994 * 120.03771 * 359.96119 * 15 14 13 32 31 H 1.07996 * 119.96588 * 180.02562 * 16 15 14 33 32 H 1.08003 * 119.93178 * 179.97438 * 17 16 15 34 33 H 1.08001 * 120.03193 * 180.02562 * 25 18 17 35 34 H 1.09009 * 113.02665 * 253.66611 * 26 4 2 36 35 H 1.09002 * 113.24233 * 23.08681 * 26 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 6 3.1756 -1.4802 0.9354 6 6 3.3423 -1.6622 -0.5746 7 1 4.0621 -1.0480 -1.1157 8 6 2.7378 -2.8950 -1.2495 9 1 2.7671 -2.8450 -2.3380 10 7 3.2749 -4.1560 -0.7320 11 6 3.2580 -5.2621 -1.5020 12 8 2.7975 -5.2133 -2.6261 13 7 3.7526 -6.4219 -1.0260 14 6 3.6477 -7.5919 -1.7867 15 6 3.7502 -7.5336 -3.1702 16 6 3.6468 -8.6903 -3.9182 17 6 3.4408 -9.9050 -3.2908 18 6 3.3381 -9.9663 -1.9129 19 9 2.8247 -12.9754 -0.3704 20 9 1.9416 -11.9267 -2.1868 21 9 4.1939 -11.1912 -0.0062 22 9 4.1929 -12.2298 -2.0325 23 9 1.9426 -10.8881 -0.1606 24 6 3.4473 -8.8145 -1.1590 25 6 1.3650 -2.5356 -0.6702 26 1 3.6000 -0.5819 1.3839 27 1 3.2057 -2.3753 1.5565 28 1 3.6425 -4.1948 0.1647 29 1 4.1812 -6.4458 -0.1562 30 1 3.9105 -6.5850 -3.6609 31 1 3.7268 -8.6457 -4.9943 32 1 3.3598 -10.8079 -3.8779 33 1 3.3675 -8.8631 -0.0831 34 1 0.9939 -3.2736 0.0412 35 1 0.6292 -2.2867 -1.4349 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