Wall clock time and date at job start Mon Jan 13 2020 19:30:42 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 C 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.50704 * 109.47295 * 65.00435 * 3 2 1 5 5 O 1.21919 * 120.00080 * 59.98898 * 4 3 2 6 6 O 1.21926 * 119.99527 * 239.99866 * 4 3 2 7 7 C 1.50707 * 109.47009 * 184.99986 * 3 2 1 8 8 O 1.21285 * 119.99764 * 359.97438 * 7 3 2 9 9 N 1.34773 * 120.00090 * 180.02562 * 7 3 2 10 10 C 1.46496 * 120.00001 * 359.97438 * 9 7 3 11 11 C 1.46504 * 119.99903 * 179.97438 * 9 7 3 12 12 C 1.50701 * 109.46727 * 89.99806 * 11 9 7 13 13 C 1.38209 * 120.00312 * 270.27447 * 12 11 9 14 14 C 1.38263 * 120.00000 * 180.02562 * 13 12 11 15 15 C 1.38207 * 119.99880 * 359.97263 * 14 13 12 16 16 C 1.38249 * 120.00436 * 359.97438 * 15 14 13 17 Xx 1.81002 * 120.00485 * 179.97438 * 16 15 14 18 17 F 9.09049 * 142.87617 * 106.74606 * 3 1 2 19 18 F 1.61001 * 89.99962 * 314.99872 * 17 16 15 20 19 F 1.60997 * 90.00204 * 134.99593 * 17 16 15 21 20 F 1.61003 * 89.99991 * 44.99729 * 17 16 15 22 21 F 1.60996 * 90.00174 * 224.99876 * 17 16 15 23 22 C 1.38213 * 120.00052 * 359.81094 * 16 15 14 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 27 26 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.08994 * 109.47465 * 305.00017 * 3 2 1 30 29 H 1.09006 * 109.46879 * 90.00010 * 10 9 7 31 30 H 1.09001 * 109.46919 * 209.99910 * 10 9 7 32 31 H 1.08999 * 109.47309 * 330.00302 * 10 9 7 33 32 H 1.08991 * 109.47260 * 209.99680 * 11 9 7 34 33 H 1.08998 * 109.46952 * 330.00277 * 11 9 7 35 34 H 1.07998 * 120.00111 * 359.97438 * 13 12 11 36 35 H 1.07999 * 119.99774 * 179.97438 * 14 13 12 37 36 H 1.08004 * 119.99828 * 179.97438 * 15 14 13 38 37 H 1.08005 * 120.00706 * 180.02562 * 23 16 15 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 6 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 1.6413 2.1163 1.2878 5 8 2.0253 1.6680 2.3546 6 8 0.9346 3.1096 1.2627 7 6 3.5419 1.4444 -0.1238 8 8 4.1451 0.3952 -0.2037 9 7 4.2149 2.6119 -0.1448 10 6 3.4863 3.8792 -0.0477 11 6 5.6750 2.6137 -0.2646 12 6 6.0593 2.6559 -1.7212 13 6 6.2287 1.4789 -2.4256 14 6 6.5818 1.5176 -3.7618 15 6 6.7649 2.7333 -4.3932 16 6 6.5945 3.9107 -3.6889 17 9 7.0452 6.9181 -5.2538 18 9 8.1849 4.9466 -5.1942 19 9 5.4852 6.0591 -3.8370 20 9 5.9841 4.9765 -5.7769 21 9 7.6860 6.0292 -3.2543 22 6 6.2372 3.8721 -2.3543 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.8934 -0.5138 0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6053 1.9816 -0.8417 29 1 3.3897 4.1634 1.0002 30 1 4.0323 4.6542 -0.5856 31 1 2.4949 3.7628 -0.4855 32 1 6.0802 3.4887 0.2435 33 1 6.0780 1.7095 0.1915 34 1 6.0859 0.5289 -1.9321 35 1 6.7145 0.5979 -4.3121 36 1 7.0412 2.7636 -5.4368 37 1 6.1036 4.7919 -1.8041 RHF calculation, no. of doubly occupied orbitals= 63 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