Wall clock time and date at job start Tue Jan 14 2020 13:00:02 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= -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 N 1.46503 * 1 3 3 C 1.46494 * 120.00193 * 2 1 4 4 C 1.52992 * 109.47219 * 90.00021 * 3 2 1 5 5 C 1.50706 * 109.47124 * 180.02562 * 4 3 2 6 6 O 1.21919 * 119.99945 * 359.97438 * 5 4 3 7 7 O 1.21924 * 119.99583 * 180.02562 * 5 4 3 8 8 C 1.34781 * 119.99812 * 180.02562 * 2 1 3 9 9 O 1.21588 * 119.99626 * 179.97438 * 8 2 1 10 10 N 1.34773 * 119.99824 * 359.97438 * 8 2 1 11 11 C 1.39943 * 119.99774 * 175.39779 * 10 8 2 12 12 C 1.38848 * 120.07043 * 35.34079 * 11 10 8 13 13 C 1.38141 * 119.93206 * 179.97438 * 12 11 10 14 14 C 1.38255 * 120.06868 * 0.02595 * 13 12 11 15 15 C 1.38309 * 120.13887 * 359.97438 * 14 13 12 16 Xx 1.81008 * 119.96245 * 179.97438 * 15 14 13 17 16 F 8.83860 * 86.65589 * 197.29197 * 2 1 3 18 17 F 1.61000 * 90.00145 * 315.00368 * 16 15 14 19 18 F 1.61005 * 89.99680 * 135.00105 * 16 15 14 20 19 F 1.61003 * 89.99777 * 45.00164 * 16 15 14 21 20 F 1.60993 * 89.99902 * 225.00312 * 16 15 14 22 21 C 1.38090 * 120.07081 * 359.70774 * 15 14 13 23 22 H 1.08995 * 109.47217 * 90.00298 * 1 2 3 24 23 H 1.08999 * 109.47050 * 209.99981 * 1 2 3 25 24 H 1.09001 * 109.46896 * 329.99749 * 1 2 3 26 25 H 1.09002 * 109.47163 * 210.00527 * 3 2 1 27 26 H 1.09005 * 109.46946 * 329.99974 * 3 2 1 28 27 H 1.09003 * 109.47606 * 299.99788 * 4 3 2 29 28 H 1.08998 * 109.47493 * 60.00359 * 4 3 2 30 29 H 0.96995 * 120.00769 * 355.39604 * 10 8 2 31 30 H 1.08002 * 120.03287 * 359.95972 * 12 11 10 32 31 H 1.07992 * 119.96215 * 179.97438 * 13 12 11 33 32 H 1.07998 * 119.92923 * 179.97438 * 14 13 12 34 33 H 1.07996 * 120.03676 * 179.97438 * 22 15 14 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2686 0.0000 4 6 2.4526 1.7103 1.4424 5 6 3.2056 3.0158 1.4424 6 8 3.5104 3.5436 0.3865 7 8 3.5107 3.5435 2.4983 8 6 2.1389 -1.1673 -0.0005 9 8 3.3548 -1.1672 -0.0010 10 7 1.4650 -2.3344 -0.0005 11 6 2.1612 -3.5444 -0.0983 12 6 3.4034 -3.6831 0.5063 13 6 4.0880 -4.8789 0.4084 14 6 3.5377 -5.9369 -0.2911 15 6 2.3005 -5.8019 -0.8946 16 9 0.9495 -8.4247 -2.6227 17 9 3.0053 -7.4537 -2.5204 18 9 0.1645 -6.9260 -1.0993 19 9 1.9964 -8.1890 -0.6164 20 9 1.1735 -6.1906 -3.0033 21 6 1.6083 -4.6112 -0.7948 22 1 -0.3633 -0.0001 -1.0276 23 1 -0.3633 -0.8900 0.5138 24 1 -0.3633 0.8900 0.5139 25 1 3.1499 1.1383 -0.5139 26 1 1.6084 2.0283 -0.5139 27 1 1.5002 1.8407 1.9563 28 1 3.0417 0.9507 1.9563 29 1 0.4974 -2.3358 0.0673 30 1 3.8341 -2.8568 1.0524 31 1 5.0544 -4.9872 0.8782 32 1 4.0751 -6.8706 -0.3666 33 1 0.6425 -4.5062 -1.2665 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