Wall clock time and date at job start Thu Jan 16 2020 20:08:05 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 H 1.09001 * 109.46998 * 2 1 4 4 O 1.42895 * 109.47036 * 120.00035 * 2 1 3 5 5 C 1.52997 * 109.47164 * 240.00295 * 2 1 3 6 6 H 1.09001 * 109.47375 * 300.00034 * 5 2 1 7 7 N 1.46507 * 109.47235 * 59.99744 * 5 2 1 8 8 S 1.65590 * 120.00191 * 214.99817 * 7 5 2 9 9 O 1.42105 * 106.40323 * 178.54410 * 8 7 5 10 10 O 1.42105 * 106.40562 * 311.46122 * 8 7 5 11 11 C 1.76196 * 107.21811 * 65.00037 * 8 7 5 12 12 C 1.38212 * 120.00197 * 270.27122 * 11 8 7 13 13 C 1.38254 * 120.00239 * 179.97438 * 12 11 8 14 14 C 1.38221 * 119.99965 * 359.97438 * 13 12 11 15 15 C 1.38260 * 119.99961 * 359.97062 * 14 13 12 16 Xx 1.80996 * 120.00005 * 179.97438 * 15 14 13 17 16 F 8.25777 * 27.84773 * 254.00545 * 2 1 3 18 17 F 1.61001 * 89.99982 * 315.00678 * 16 15 14 19 18 F 1.61006 * 89.99967 * 135.00356 * 16 15 14 20 19 F 1.61006 * 89.99828 * 45.00369 * 16 15 14 21 20 F 1.60997 * 90.00121 * 225.00226 * 16 15 14 22 21 C 1.38213 * 119.99963 * 359.82246 * 15 14 13 23 22 C 1.50696 * 109.47238 * 179.97438 * 5 2 1 24 23 O 1.21928 * 119.99714 * 70.00245 * 23 5 2 25 24 O 1.21920 * 120.00809 * 250.00422 * 23 5 2 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 29 28 H 0.96695 * 114.00385 * 300.00682 * 4 2 1 30 29 H 0.96999 * 119.99233 * 35.00405 * 7 5 2 31 30 H 1.07996 * 119.99776 * 359.97438 * 12 11 8 32 31 H 1.07999 * 120.00071 * 179.97438 * 13 12 11 33 32 H 1.07997 * 119.99946 * 179.97438 * 14 13 12 34 33 H 1.07998 * 120.00487 * 179.97438 * 22 15 14 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 1 1.8934 1.0277 0.0000 4 8 2.0064 -0.6736 1.1667 5 6 2.0401 -0.7212 -1.2492 6 1 1.6767 -1.7488 -1.2493 7 7 1.5517 -0.0305 -2.4455 8 16 1.1579 -0.8982 -3.7997 9 8 0.6925 0.0425 -4.7578 10 8 2.2455 -1.7803 -4.0415 11 6 -0.2226 -1.9121 -3.3865 12 6 -0.0203 -3.1805 -2.8762 13 6 -1.1035 -3.9759 -2.5514 14 6 -2.3888 -3.5023 -2.7366 15 6 -2.5912 -2.2330 -3.2461 16 9 -5.7714 -1.0629 -3.7081 17 9 -4.6968 -3.0196 -4.1493 18 9 -3.8517 -0.2068 -2.8290 19 9 -4.6892 -2.1703 -2.0367 20 9 -3.8593 -1.0561 -4.9416 21 6 -1.5083 -1.4363 -3.5667 22 6 3.5470 -0.7206 -1.2496 23 8 4.1570 -1.3991 -0.4408 24 8 4.1563 -0.0418 -2.0585 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5139 -0.8900 28 1 1.7210 -0.2702 1.9979 29 1 1.4591 0.9350 -2.4440 30 1 0.9839 -3.5503 -2.7311 31 1 -0.9455 -4.9672 -2.1530 32 1 -3.2350 -4.1238 -2.4833 33 1 -1.6663 -0.4450 -3.9650 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