Wall clock time and date at job start Tue Jan 14 2020 14:02:54 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 1.21915 * 1 3 3 O 1.21918 * 120.00259 * 2 1 4 4 C 1.50703 * 119.99935 * 179.72124 * 2 1 3 5 5 C 1.52999 * 110.45643 * 121.15193 * 4 2 1 6 6 N 1.46500 * 109.47183 * 300.69911 * 5 4 2 7 7 C 1.34779 * 119.99970 * 179.97438 * 6 5 4 8 8 O 1.21587 * 120.00134 * 0.02562 * 7 6 5 9 9 N 1.34777 * 119.99817 * 180.02562 * 7 6 5 10 10 C 1.39942 * 120.00113 * 175.36553 * 9 7 6 11 11 C 1.38842 * 120.06869 * 35.33744 * 10 9 7 12 12 C 1.38138 * 119.93182 * 179.97438 * 11 10 9 13 13 C 1.38260 * 120.06808 * 0.02562 * 12 11 10 14 14 C 1.38309 * 120.13886 * 359.97438 * 13 12 11 15 Xx 1.81002 * 119.96284 * 179.97438 * 14 13 12 16 15 F 8.83839 * 119.78922 * 236.27636 * 6 1 2 17 16 F 1.61001 * 90.00120 * 315.00147 * 15 14 13 18 17 F 1.61001 * 89.99880 * 135.00147 * 15 14 13 19 18 F 1.61003 * 90.00257 * 45.00082 * 15 14 13 20 19 F 1.60996 * 90.00003 * 225.00160 * 15 14 13 21 20 C 1.38090 * 120.07001 * 359.69898 * 14 13 12 22 21 C 1.54512 * 110.51333 * 243.90447 * 4 2 1 23 22 C 1.54480 * 104.06252 * 118.64381 * 22 4 2 24 23 O 1.44427 * 104.80394 * 336.02504 * 23 22 4 25 24 C 1.44425 * 105.27586 * 40.50970 * 24 23 22 26 25 H 1.08999 * 109.47303 * 60.70346 * 5 4 2 27 26 H 1.09008 * 109.47268 * 180.70302 * 5 4 2 28 27 H 0.97005 * 120.00065 * 0.02562 * 6 5 4 29 28 H 0.97004 * 120.00254 * 355.36804 * 9 7 6 30 29 H 1.07999 * 120.03445 * 359.96163 * 11 10 9 31 30 H 1.07999 * 119.96888 * 180.02562 * 12 11 10 32 31 H 1.07995 * 119.92974 * 179.97438 * 13 12 11 33 32 H 1.08004 * 120.03508 * 179.97438 * 21 14 13 34 33 H 1.08995 * 110.50968 * 237.28705 * 22 4 2 35 34 H 1.08997 * 110.50594 * 0.02562 * 22 4 2 36 35 H 1.09004 * 110.37298 * 94.85061 * 23 22 4 37 36 H 1.08996 * 110.37179 * 217.19133 * 23 22 4 38 37 H 1.08999 * 110.37017 * 200.65693 * 25 24 23 39 38 H 1.09000 * 110.37139 * 78.32253 * 25 24 23 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0063 5 6 2.8822 -1.4034 -1.2200 6 7 2.0724 -1.3111 -2.4373 7 6 2.6641 -1.3736 -3.6467 8 8 3.8699 -1.5071 -3.7274 9 7 1.9191 -1.2881 -4.7666 10 6 2.5409 -1.2554 -6.0198 11 6 3.6971 -1.9912 -6.2422 12 6 4.3083 -1.9572 -7.4805 13 6 3.7700 -1.1911 -8.4979 14 6 2.6184 -0.4570 -8.2795 15 9 1.2956 1.4331 -10.8029 16 9 3.3878 1.0980 -9.9702 17 9 0.4486 -0.0082 -9.2589 18 9 2.1293 -0.6766 -10.6420 19 9 1.7072 1.7664 -8.5872 20 6 1.9989 -0.4921 -7.0458 21 6 2.7946 -1.4494 1.3067 22 6 2.2120 -2.7113 1.9810 23 8 0.8743 -2.8294 1.4494 24 6 0.9907 -2.4969 0.0488 25 1 3.6056 -0.5883 -1.2021 26 1 3.4094 -2.3574 -1.2059 27 1 1.1104 -1.2041 -2.3729 28 1 0.9518 -1.2493 -4.7039 29 1 4.1184 -2.5893 -5.4477 30 1 5.2074 -2.5296 -7.6543 31 1 4.2499 -1.1658 -9.4650 32 1 1.0999 0.0817 -6.8758 33 1 3.8505 -1.5921 1.0771 34 1 2.6556 -0.5770 1.9451 35 1 2.8032 -3.5888 1.7190 36 1 2.1804 -2.5831 3.0629 37 1 0.0209 -2.2040 -0.3535 38 1 1.3946 -3.3415 -0.5094 RHF calculation, no. of doubly occupied orbitals= 68 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