Wall clock time and date at job start Mon Jan 13 2020 17:50:17 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 1.53002 * 1 3 3 S 1.81406 * 109.46720 * 2 1 4 4 C 1.81403 * 102.99892 * 189.62924 * 3 2 1 5 5 C 1.53000 * 109.46896 * 69.64323 * 4 3 2 6 6 C 1.50702 * 109.46998 * 189.63760 * 4 3 2 7 7 O 1.21285 * 120.00206 * 340.00597 * 6 4 3 8 8 N 1.34781 * 119.99798 * 160.00042 * 6 4 3 9 9 C 1.39918 * 119.99947 * 185.49256 * 8 6 4 10 10 C 1.38855 * 120.07287 * 34.92494 * 9 8 6 11 11 C 1.38138 * 119.93120 * 180.02562 * 10 9 8 12 12 C 1.38255 * 120.06899 * 0.02562 * 11 10 9 13 13 C 1.38310 * 120.14498 * 359.97438 * 12 11 10 14 Xx 1.80994 * 119.96741 * 180.02562 * 13 12 11 15 14 F 9.02843 * 170.11836 * 195.28453 * 4 1 2 16 15 F 1.60996 * 90.00019 * 315.00171 * 14 13 12 17 16 F 1.60995 * 89.99836 * 134.99849 * 14 13 12 18 17 F 1.61003 * 90.00037 * 44.99995 * 14 13 12 19 18 F 1.60992 * 90.00040 * 225.00308 * 14 13 12 20 19 C 1.38092 * 120.06409 * 359.68154 * 13 12 11 21 20 C 1.50704 * 109.47142 * 119.99557 * 2 1 3 22 21 O 1.21926 * 119.99602 * 85.00715 * 21 2 1 23 22 O 1.21925 * 120.00189 * 265.00290 * 21 2 1 24 23 H 1.09006 * 109.46273 * 175.01173 * 1 2 3 25 24 H 1.08999 * 109.46985 * 295.00802 * 1 2 3 26 25 H 1.08997 * 109.47121 * 55.01242 * 1 2 3 27 26 H 1.08994 * 109.47470 * 240.00518 * 2 1 3 28 27 H 1.08997 * 109.46910 * 309.64264 * 4 3 2 29 28 H 1.09004 * 109.46571 * 294.98861 * 5 4 3 30 29 H 1.08999 * 109.47244 * 54.98924 * 5 4 3 31 30 H 1.08998 * 109.46903 * 174.99409 * 5 4 3 32 31 H 0.96998 * 119.99656 * 5.48984 * 8 6 4 33 32 H 1.08005 * 120.03579 * 359.97438 * 10 9 8 34 33 H 1.07997 * 119.96257 * 179.97438 * 11 10 9 35 34 H 1.08000 * 119.93072 * 179.97438 * 12 11 10 36 35 H 1.07997 * 120.03251 * 179.97438 * 20 13 12 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 1.5300 0.0000 0.0000 3 16 2.1346 1.7104 0.0000 4 6 3.9136 1.5143 -0.2957 5 6 4.1424 1.0365 -1.7310 6 6 4.6057 2.8371 -0.0903 7 8 3.9689 3.8684 -0.1363 8 7 5.9324 2.8742 0.1446 9 6 6.5552 4.0896 0.4490 10 6 5.8829 5.0483 1.1952 11 6 6.5004 6.2474 1.4936 12 6 7.7863 6.4937 1.0495 13 6 8.4588 5.5409 0.3060 14 9 11.6401 6.1590 -0.7864 15 9 9.6970 7.3450 -0.7332 16 9 10.5876 4.3912 0.1885 17 9 10.5310 6.4391 1.1820 18 9 9.7537 5.2972 -1.7266 19 6 7.8496 4.3374 0.0104 20 6 2.0324 -0.7103 1.2305 21 8 2.1489 -1.9240 1.2289 22 8 2.3223 -0.0714 2.2277 23 1 -0.3632 -1.0239 -0.0894 24 1 -0.3633 0.4344 0.9313 25 1 -0.3633 0.5892 -0.8419 26 1 1.8934 -0.5137 -0.8900 27 1 4.3188 0.7802 0.4006 28 1 3.7181 0.0400 -1.8541 29 1 3.6597 1.7251 -2.4245 30 1 5.2122 1.0039 -1.9369 31 1 6.4553 2.0584 0.1027 32 1 4.8778 4.8570 1.5414 33 1 5.9778 6.9936 2.0736 34 1 8.2668 7.4321 1.2837 35 1 8.3750 3.5939 -0.5706 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