Wall clock time and date at job start Tue Jan 14 2020 13:04:49 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 1.22296 * 1 3 3 O 1.22286 * 120.00027 * 2 1 4 4 C 1.47539 * 119.99793 * 179.72358 * 2 1 3 5 5 C 1.39696 * 120.15553 * 180.27450 * 4 2 1 6 6 C 1.37942 * 119.83966 * 179.97438 * 5 4 2 7 7 C 1.50704 * 119.92399 * 180.02562 * 6 5 4 8 8 N 1.46497 * 109.46766 * 90.00452 * 7 6 5 9 9 C 1.34783 * 119.99421 * 180.02562 * 8 7 6 10 10 O 1.21586 * 120.00214 * 359.97438 * 9 8 7 11 11 N 1.34772 * 119.99508 * 180.02562 * 9 8 7 12 12 C 1.39949 * 119.99707 * 175.36392 * 11 9 8 13 13 C 1.38843 * 120.06968 * 35.34058 * 12 11 9 14 14 C 1.38142 * 119.92772 * 179.97438 * 13 12 11 15 15 C 1.38257 * 120.06774 * 0.02771 * 14 13 12 16 16 C 1.38303 * 120.14270 * 359.97438 * 15 14 13 17 Xx 1.80999 * 119.96445 * 179.97438 * 16 15 14 18 17 F 8.83836 * 150.28928 * 118.90971 * 8 1 2 19 18 F 1.60998 * 90.00201 * 314.99981 * 17 16 15 20 19 F 1.60997 * 90.00195 * 134.99673 * 17 16 15 21 20 F 1.61003 * 90.00234 * 44.99802 * 17 16 15 22 21 F 1.60994 * 90.00161 * 224.99844 * 17 16 15 23 22 C 1.38090 * 120.06952 * 359.69976 * 16 15 14 24 23 C 1.38361 * 120.15801 * 359.97438 * 6 5 4 25 24 C 1.38410 * 120.32157 * 0.02562 * 24 6 5 26 25 C 1.37898 * 120.15678 * 359.74551 * 25 24 6 27 26 H 1.08003 * 120.08262 * 359.96370 * 5 4 2 28 27 H 1.08993 * 109.47033 * 210.00639 * 7 6 5 29 28 H 1.08998 * 109.46574 * 330.00600 * 7 6 5 30 29 H 0.96998 * 120.00552 * 359.97438 * 8 7 6 31 30 H 0.96998 * 120.00322 * 355.35954 * 11 9 8 32 31 H 1.07996 * 120.03508 * 359.95555 * 13 12 11 33 32 H 1.07997 * 119.96021 * 179.97438 * 14 13 12 34 33 H 1.08002 * 119.92664 * 179.97438 * 15 14 13 35 34 H 1.07999 * 120.03368 * 180.02562 * 23 16 15 36 35 H 1.07996 * 119.84309 * 180.02562 * 24 6 5 37 36 H 1.07993 * 119.92143 * 179.97438 * 25 24 6 38 37 H 1.08003 * 120.08065 * 180.02562 * 26 25 24 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9606 -1.2777 0.0062 5 6 3.3575 -1.2816 0.0120 6 6 4.0406 -2.4800 0.0183 7 6 5.5476 -2.4863 0.0251 8 7 6.0296 -2.4848 1.4085 9 6 7.3536 -2.4892 1.6608 10 8 8.1479 -2.4949 0.7402 11 7 7.7970 -2.4884 2.9335 12 6 9.1676 -2.5909 3.1969 13 6 10.0864 -1.9915 2.3459 14 6 11.4386 -2.0941 2.6090 15 6 11.8774 -2.7932 3.7182 16 6 10.9647 -3.3914 4.5678 17 9 12.0605 -5.1176 7.3088 18 9 12.6693 -5.0228 5.1165 19 9 10.4196 -3.5893 6.9199 20 9 12.5745 -3.1160 6.3570 21 9 10.5145 -5.4962 5.6794 22 6 9.6113 -3.2868 4.3140 23 6 3.3455 -3.6763 0.0193 24 6 1.9614 -3.6802 0.0136 25 6 1.2653 -2.4898 0.0121 26 1 3.9015 -0.3485 0.0114 27 1 5.9095 -3.3791 -0.4848 28 1 5.9169 -1.5992 -0.4893 29 1 5.3960 -2.4799 2.1429 30 1 7.1662 -2.4166 3.6668 31 1 9.7443 -1.4460 1.4789 32 1 12.1537 -1.6285 1.9471 33 1 12.9351 -2.8724 3.9215 34 1 8.8991 -3.7538 4.9781 35 1 3.8854 -4.6116 0.0247 36 1 1.4254 -4.6177 0.0141 37 1 0.1852 -2.4943 0.0080 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