Wall clock time and date at job start Mon Jan 13 2020 18:39:47 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 1.21922 * 1 3 3 O 1.21921 * 120.00378 * 2 1 4 4 C 1.50704 * 119.99952 * 179.71953 * 2 1 3 5 5 H 1.08992 * 109.64237 * 270.00461 * 4 2 1 6 6 C 1.53024 * 109.64093 * 30.42464 * 4 2 1 7 7 C 1.50064 * 110.14779 * 169.11638 * 6 4 2 8 8 C 1.29441 * 124.07840 * 342.89310 * 7 6 4 9 9 C 1.50072 * 124.07366 * 0.47099 * 8 7 6 10 10 C 1.52988 * 110.28391 * 342.97273 * 9 8 7 11 11 H 1.08994 * 109.64211 * 169.12069 * 10 9 8 12 12 C 1.50695 * 109.64364 * 289.54401 * 10 9 8 13 13 O 1.21278 * 120.00194 * 31.04734 * 12 10 9 14 14 N 1.34782 * 119.99900 * 211.04441 * 12 10 9 15 15 C 1.46498 * 119.99815 * 180.02562 * 14 12 10 16 16 C 1.50702 * 109.46777 * 180.02562 * 15 14 12 17 17 C 1.38212 * 119.99760 * 270.27196 * 16 15 14 18 18 C 1.38262 * 119.99862 * 180.02562 * 17 16 15 19 19 C 1.38209 * 120.00097 * 359.97438 * 18 17 16 20 20 C 1.38254 * 119.99862 * 359.97438 * 19 18 17 21 Xx 1.81011 * 119.99872 * 179.97438 * 20 19 18 22 21 F 9.76412 * 122.81531 * 316.18454 * 2 1 3 23 22 F 1.61000 * 89.99722 * 315.00003 * 21 20 19 24 23 F 1.60996 * 89.99826 * 135.00177 * 21 20 19 25 24 F 1.60995 * 89.99862 * 45.00002 * 21 20 19 26 25 F 1.61000 * 89.99686 * 225.00139 * 21 20 19 27 26 C 1.38213 * 120.00176 * 359.82043 * 20 19 18 28 27 H 1.09001 * 109.35995 * 289.32777 * 6 4 2 29 28 H 1.09008 * 109.35788 * 48.91185 * 6 4 2 30 29 H 1.08001 * 117.95948 * 162.86918 * 7 6 4 31 30 H 1.08000 * 117.96277 * 180.44000 * 8 7 6 32 31 H 1.08992 * 109.35967 * 103.05380 * 9 8 7 33 32 H 1.08996 * 109.35443 * 222.63994 * 9 8 7 34 33 H 0.97000 * 120.00068 * 0.02562 * 14 12 10 35 34 H 1.09001 * 109.47203 * 299.99660 * 15 14 12 36 35 H 1.08996 * 109.47392 * 60.00265 * 15 14 12 37 36 H 1.07999 * 120.00094 * 359.97438 * 17 16 15 38 37 H 1.07996 * 119.99685 * 179.97438 * 18 17 16 39 38 H 1.08000 * 119.99801 * 179.97438 * 19 18 17 40 39 H 1.08006 * 119.99907 * 180.02562 * 27 20 19 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 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0064 5 1 2.1558 -1.6174 1.0344 6 6 1.1537 -2.3755 -0.7182 7 6 1.9924 -3.5976 -0.9526 8 6 3.2849 -3.6139 -0.8856 9 6 4.1249 -2.4153 -0.5541 10 6 3.3095 -1.1323 -0.7260 11 1 3.8575 -0.2905 -0.3030 12 6 3.0547 -0.8864 -2.1907 13 8 2.9488 -1.8233 -2.9535 14 7 2.9444 0.3749 -2.6530 15 6 2.6961 0.6139 -4.0769 16 6 2.6164 2.0973 -4.3307 17 6 1.4011 2.7494 -4.2408 18 6 1.3279 4.1102 -4.4741 19 6 2.4700 4.8185 -4.7968 20 6 3.6858 4.1663 -4.8858 21 9 6.5107 5.9212 -5.6813 22 9 4.3801 5.8502 -6.4829 23 9 5.9827 4.3374 -4.1353 24 9 4.7568 6.2511 -4.2735 25 9 5.6060 3.9365 -6.3446 26 6 3.7598 2.8068 -4.6483 27 1 0.2889 -2.6418 -0.1104 28 1 0.8122 -1.9825 -1.6759 29 1 1.4860 -4.5210 -1.1918 30 1 3.7903 -4.5484 -1.0798 31 1 4.4658 -2.4874 0.4786 32 1 4.9898 -2.3859 -1.2167 33 1 3.0294 1.1242 -2.0430 34 1 3.5100 0.1885 -4.6641 35 1 1.7558 0.1445 -4.3656 36 1 0.5086 2.1959 -3.9890 37 1 0.3782 4.6196 -4.4043 38 1 2.4126 5.8814 -4.9795 39 1 4.7097 2.2974 -4.7174 RHF calculation, no. of doubly occupied orbitals= 67 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