Wall clock time and date at job start Mon Jan 13 2020 19:09:23 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.55157 * 110.72062 * 36.47326 * 4 2 1 6 6 C 1.54916 * 101.58120 * 153.86936 * 5 4 2 7 7 N 1.47424 * 104.83164 * 322.99074 * 6 5 4 8 8 S 1.65597 * 125.64955 * 204.16168 * 7 6 5 9 9 O 1.42098 * 106.40483 * 203.51527 * 8 7 6 10 10 O 1.42106 * 106.40104 * 336.44051 * 8 7 6 11 11 C 1.76203 * 107.21605 * 89.97594 * 8 7 6 12 12 C 1.38210 * 120.00098 * 270.27575 * 11 8 7 13 13 C 1.38258 * 119.99989 * 179.97438 * 12 11 8 14 14 C 1.38221 * 119.99917 * 359.97438 * 13 12 11 15 15 C 1.38251 * 119.99950 * 359.97438 * 14 13 12 16 Xx 1.81004 * 120.00141 * 179.97438 * 15 14 13 17 16 F 8.21958 * 119.14564 * 293.57971 * 2 1 3 18 17 F 1.61000 * 89.99815 * 314.99845 * 16 15 14 19 18 F 1.60996 * 89.99851 * 134.99888 * 16 15 14 20 19 F 1.61008 * 89.99749 * 44.99630 * 16 15 14 21 20 F 1.60996 * 89.99922 * 224.99934 * 16 15 14 22 21 C 1.38219 * 120.00207 * 359.81277 * 15 14 13 23 22 C 1.47021 * 108.70279 * 24.13146 * 7 6 5 24 23 H 1.09002 * 110.63978 * 273.14320 * 4 2 1 25 24 H 1.09003 * 111.00880 * 271.94320 * 5 4 2 26 25 H 1.08997 * 111.00073 * 35.79560 * 5 4 2 27 26 H 1.08999 * 110.36522 * 81.83015 * 6 5 4 28 27 H 1.09002 * 110.36180 * 204.15237 * 6 5 4 29 28 H 1.07992 * 120.00343 * 359.97438 * 12 11 8 30 29 H 1.08000 * 120.00086 * 179.97438 * 13 12 11 31 30 H 1.08000 * 119.99648 * 179.97438 * 14 13 12 32 31 H 1.07994 * 119.99806 * 180.02562 * 22 15 14 33 32 H 1.09003 * 109.88291 * 239.52099 * 23 7 6 34 33 H 1.09003 * 109.88421 * 118.35724 * 23 7 6 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.2368 -2.3680 -0.8515 6 6 2.4063 -3.2933 -1.2710 7 7 3.5450 -2.3842 -1.4952 8 16 4.8513 -2.6943 -2.4646 9 8 5.9094 -1.8754 -1.9863 10 8 4.9482 -4.1084 -2.5671 11 6 4.4557 -2.1046 -4.0772 12 6 3.8352 -2.9409 -4.9859 13 6 3.5243 -2.4781 -6.2511 14 6 3.8337 -1.1788 -6.6070 15 6 4.4535 -0.3419 -5.6976 16 9 5.2224 2.8717 -6.5795 17 9 5.4350 0.8357 -7.5733 18 9 4.2836 1.8828 -4.7544 19 9 3.3997 1.5270 -6.8224 20 9 6.3189 1.1916 -5.5054 21 6 4.7603 -0.8033 -4.4313 22 6 3.3284 -1.1562 -0.7163 23 1 2.1165 -1.6609 1.0263 24 1 0.5032 -2.9112 -0.2557 25 1 0.7684 -1.9107 -1.7231 26 1 2.6361 -3.9996 -0.4733 27 1 2.1586 -3.8248 -2.1898 28 1 3.5930 -3.9559 -4.7078 29 1 3.0398 -3.1317 -6.9613 30 1 3.5913 -0.8174 -7.5954 31 1 5.2441 -0.1494 -3.7209 32 1 3.3005 -0.2943 -1.3830 33 1 4.1272 -1.0357 0.0155 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). 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