Wall clock time and date at job start Wed Jan 15 2020 11:41:36 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 1.52997 * 109.47127 * 119.99936 * 2 1 3 5 5 H 1.08996 * 109.46952 * 300.00302 * 4 2 1 6 6 N 1.46500 * 109.47007 * 60.00219 * 4 2 1 7 7 S 1.65597 * 120.00032 * 214.99761 * 6 4 2 8 8 O 1.42100 * 106.40417 * 178.54099 * 7 6 4 9 9 O 1.42098 * 106.40317 * 311.46119 * 7 6 4 10 10 C 1.76205 * 107.21670 * 65.00148 * 7 6 4 11 11 C 1.38226 * 119.99902 * 270.27159 * 10 7 6 12 12 C 1.38241 * 120.00129 * 180.02562 * 11 10 7 13 13 C 1.38228 * 119.99692 * 359.97438 * 12 11 10 14 Xx 1.81005 * 119.99937 * 179.97438 * 13 12 11 15 14 F 8.78769 * 41.33076 * 79.49258 * 2 1 3 16 15 F 1.60997 * 89.99943 * 134.99886 * 14 13 12 17 16 F 1.60997 * 89.99878 * 314.99579 * 14 13 12 18 17 F 1.61003 * 89.99911 * 224.99778 * 14 13 12 19 18 F 1.60994 * 89.99909 * 44.99779 * 14 13 12 20 19 C 1.38236 * 120.00211 * 359.94931 * 13 12 11 21 20 C 1.38232 * 120.00009 * 359.86687 * 20 13 12 22 21 C 1.50696 * 109.47055 * 180.02562 * 4 2 1 23 22 O 1.21914 * 120.00275 * 69.99910 * 22 4 2 24 23 O 1.21932 * 119.99730 * 250.00353 * 22 4 2 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 30 29 H 1.09002 * 109.46716 * 179.97438 * 3 2 1 31 30 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 32 31 H 0.97008 * 120.00148 * 35.00022 * 6 4 2 33 32 H 1.08007 * 120.00192 * 359.97438 * 11 10 7 34 33 H 1.08000 * 119.99827 * 179.97438 * 12 11 10 35 34 H 1.08006 * 120.00035 * 180.02562 * 20 13 12 36 35 H 1.08001 * 120.00252 * 179.97438 * 21 20 13 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 2.0401 -0.7212 1.2492 5 1 1.6767 -0.2074 2.1392 6 7 1.5518 -2.1025 1.2492 7 16 1.1580 -2.8415 2.6778 8 8 0.6925 -4.1415 2.3422 9 8 2.2454 -2.6097 3.5626 10 6 -0.2227 -1.9767 3.3492 11 6 -0.0204 -0.9003 4.1925 12 6 -1.1036 -0.2221 4.7197 13 6 -2.3889 -0.6201 4.4029 14 9 -5.0687 1.0583 5.7061 15 9 -4.5112 0.2693 3.6457 16 9 -3.1032 0.2656 6.5415 17 9 -4.5178 -1.1357 5.4374 18 9 -3.0965 1.6706 4.7499 19 6 -2.5912 -1.6955 3.5582 20 6 -1.5081 -2.3712 3.0281 21 6 3.5470 -0.7207 1.2495 22 8 4.1562 0.3193 1.4331 23 8 4.1571 -1.7603 1.0661 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6767 1.9563 0.8900 29 1 3.1300 1.4425 0.0005 30 1 1.6766 1.9564 -0.8900 31 1 1.4591 -2.5842 0.4123 32 1 0.9839 -0.5897 4.4403 33 1 -0.9455 0.6186 5.3789 34 1 -3.5955 -2.0061 3.3104 35 1 -1.6661 -3.2117 2.3685 RHF calculation, no. of doubly occupied orbitals= 64 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