Wall clock time and date at job start Mon Jan 13 2020 20:03:13 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 1.21919 * 1 3 3 O 1.21918 * 120.00067 * 2 1 4 4 C 1.50697 * 120.00208 * 179.72533 * 2 1 3 5 5 H 1.08994 * 110.36659 * 169.95628 * 4 2 1 6 6 C 1.54392 * 110.40534 * 292.29486 * 4 2 1 7 7 H 1.08996 * 117.61492 * 281.73105 * 6 4 2 8 8 C 1.52993 * 118.12355 * 77.30823 * 6 4 2 9 9 C 1.54286 * 104.95922 * 142.65099 * 6 4 2 10 10 H 1.09004 * 122.08683 * 138.27745 * 9 6 4 11 11 C 1.54383 * 106.57243 * 359.03935 * 9 6 4 12 12 N 1.48147 * 110.40460 * 47.61170 * 4 2 1 13 13 S 1.65594 * 126.68742 * 20.49179 * 12 4 2 14 14 O 1.42106 * 106.40365 * 215.84970 * 13 12 4 15 15 O 1.42093 * 106.40322 * 348.77157 * 13 12 4 16 16 C 1.76199 * 107.21891 * 102.31240 * 13 12 4 17 17 C 1.38240 * 119.99945 * 277.59950 * 16 13 12 18 18 C 1.38235 * 119.99956 * 179.97438 * 17 16 13 19 19 C 1.38237 * 120.00283 * 359.97438 * 18 17 16 20 Xx 1.80995 * 120.00286 * 179.97438 * 19 18 17 21 20 F 9.79366 * 114.75216 * 256.81940 * 2 1 3 22 21 F 1.61002 * 89.99806 * 134.99673 * 20 19 18 23 22 F 1.60995 * 89.99974 * 314.99825 * 20 19 18 24 23 F 1.60996 * 90.00141 * 224.99538 * 20 19 18 25 24 F 1.61007 * 89.99888 * 44.99849 * 20 19 18 26 25 C 1.38239 * 119.99663 * 359.94827 * 19 18 17 27 26 C 1.38231 * 120.00214 * 359.86386 * 26 19 18 28 27 H 1.09001 * 117.44142 * 199.18994 * 8 6 4 29 28 H 1.09001 * 117.44565 * 343.89306 * 8 6 4 30 29 H 1.08997 * 110.40998 * 95.17549 * 11 9 6 31 30 H 1.08996 * 110.41229 * 217.61283 * 11 9 6 32 31 H 1.07999 * 119.99771 * 359.97438 * 17 16 13 33 32 H 1.07998 * 120.00006 * 179.97438 * 18 17 16 34 33 H 1.07996 * 119.99838 * 180.02562 * 26 19 18 35 34 H 1.07994 * 120.00179 * 179.97438 * 27 26 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3050 0.0063 5 1 3.0337 -1.1313 -0.1728 6 6 1.7665 -2.0393 1.3487 7 1 2.3422 -1.6936 2.2072 8 6 0.4425 -2.7722 1.5738 9 6 1.6798 -3.5339 0.9759 10 1 2.1712 -4.3074 1.5661 11 6 1.8128 -3.6131 -0.5602 12 7 1.4203 -2.2253 -1.0149 13 16 0.5127 -1.8078 -2.3355 14 8 -0.4361 -2.8503 -2.5162 15 8 0.1469 -0.4464 -2.1568 16 6 1.5786 -1.8567 -3.7376 17 6 2.3940 -0.7778 -4.0239 18 6 3.2307 -0.8163 -5.1237 19 6 3.2523 -1.9340 -5.9369 20 9 5.3197 -2.0280 -8.6596 21 9 4.7946 -3.4803 -6.9849 22 9 3.9000 -0.4883 -7.7694 23 9 3.1460 -2.5776 -8.2698 24 9 5.5487 -1.3910 -6.4845 25 6 2.4381 -3.0136 -5.6496 26 6 1.6043 -2.9766 -4.5477 27 1 0.1671 -3.0074 2.6019 28 1 -0.3868 -2.5267 0.9104 29 1 2.8477 -3.8057 -0.8427 30 1 1.1584 -4.3882 -0.9590 31 1 2.3774 0.0953 -3.3884 32 1 3.8674 0.0267 -5.3476 33 1 2.4553 -3.8869 -6.2847 34 1 0.9679 -3.8198 -4.3236 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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