Wall clock time and date at job start Mon Jan 13 2020 19:14:18 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 1.21920 * 1 3 3 O 1.21930 * 120.00187 * 2 1 4 4 C 1.50703 * 119.99880 * 179.72178 * 2 1 3 5 5 C 1.52995 * 109.47200 * 354.74359 * 4 2 1 6 6 C 1.52996 * 115.55237 * 82.39271 * 5 4 2 7 7 C 1.50699 * 109.47085 * 65.33885 * 6 5 4 8 8 O 1.21280 * 119.99871 * 5.85340 * 7 6 5 9 9 N 1.34782 * 119.99821 * 185.85515 * 7 6 5 10 10 C 1.46497 * 119.99966 * 179.97438 * 9 7 6 11 11 C 1.50698 * 109.47258 * 179.97438 * 10 9 7 12 12 C 1.38213 * 119.99965 * 270.27494 * 11 10 9 13 13 C 1.38259 * 119.99883 * 179.97438 * 12 11 10 14 14 C 1.38216 * 119.99841 * 359.97438 * 13 12 11 15 15 C 1.38256 * 120.00199 * 359.97438 * 14 13 12 16 Xx 1.80999 * 120.00045 * 179.97438 * 15 14 13 17 16 F 9.19551 * 103.99042 * 271.20146 * 6 1 2 18 17 F 1.61000 * 89.99888 * 314.99936 * 16 15 14 19 18 F 1.60999 * 90.00046 * 134.99439 * 16 15 14 20 19 F 1.61000 * 89.99974 * 44.99494 * 16 15 14 21 20 F 1.60995 * 89.99735 * 224.99861 * 16 15 14 22 21 C 1.38217 * 119.99740 * 359.80824 * 15 14 13 23 22 C 1.53005 * 117.49822 * 228.10211 * 5 4 2 24 23 C 1.52998 * 60.00092 * 107.48693 * 23 5 4 25 24 H 1.09001 * 109.47181 * 114.74721 * 4 2 1 26 25 H 1.08998 * 109.46924 * 234.73984 * 4 2 1 27 26 H 1.08999 * 109.47088 * 185.34423 * 6 5 4 28 27 H 1.09006 * 109.46858 * 305.33778 * 6 5 4 29 28 H 0.97003 * 119.99817 * 0.02562 * 9 7 6 30 29 H 1.08999 * 109.47353 * 300.00127 * 10 9 7 31 30 H 1.09007 * 109.46821 * 60.00195 * 10 9 7 32 31 H 1.07995 * 119.99826 * 359.97438 * 12 11 10 33 32 H 1.07997 * 119.99928 * 179.97438 * 13 12 11 34 33 H 1.07998 * 119.99584 * 179.97438 * 14 13 12 35 34 H 1.07997 * 119.99708 * 180.02562 * 22 15 14 36 35 H 1.08999 * 117.49979 * 214.97826 * 23 5 4 37 36 H 1.08993 * 117.49744 * 359.97438 * 23 5 4 38 37 H 1.09007 * 117.50362 * 252.50953 * 24 23 5 39 38 H 1.09002 * 117.49896 * 107.49060 * 24 23 5 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 0.9837 -2.4643 0.1441 6 6 0.3099 -2.9147 -1.1535 7 6 1.3463 -3.4896 -2.0844 8 8 2.4893 -3.6327 -1.7051 9 7 1.0029 -3.8446 -3.3384 10 6 2.0105 -4.4029 -4.2435 11 6 1.3737 -4.7144 -5.5734 12 6 0.8118 -5.9573 -5.7963 13 6 0.2271 -6.2429 -7.0162 14 6 0.2041 -5.2853 -8.0125 15 6 0.7652 -4.0416 -7.7892 16 9 0.7148 -1.6719 -10.2557 17 9 1.1911 -3.8963 -10.1694 18 9 0.2800 -1.6794 -8.0191 19 9 -0.8084 -3.1339 -9.3917 20 9 2.2796 -2.4419 -8.7968 21 6 1.3457 -3.7546 -6.5681 22 6 1.2950 -3.5382 1.1886 23 6 0.1602 -2.5411 1.4313 24 1 2.5269 -1.4092 -0.9265 25 1 2.6681 -1.3191 0.8455 26 1 -0.4387 -3.6746 -0.9295 27 1 -0.1711 -2.0598 -1.6288 28 1 0.0888 -3.7297 -3.6419 29 1 2.8128 -3.6788 -4.3852 30 1 2.4184 -5.3176 -3.8133 31 1 0.8295 -6.7054 -5.0176 32 1 -0.2116 -7.2143 -7.1905 33 1 -0.2523 -5.5086 -8.9655 34 1 1.7837 -2.7830 -6.3935 35 1 1.0199 -4.5658 0.9514 36 1 2.2045 -3.4189 1.7773 37 1 0.3229 -1.7657 2.1800 38 1 -0.8616 -2.9128 1.3537 RHF calculation, no. of doubly occupied orbitals= 65 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