Wall clock time and date at job start Mon Jan 13 2020 18:01:37 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 1.53008 * 1 3 3 C 1.52999 * 109.46856 * 2 1 4 4 S 1.81395 * 109.47324 * 120.00556 * 2 1 3 5 5 C 1.81403 * 102.99764 * 299.99789 * 4 2 1 6 6 C 1.50697 * 109.47067 * 180.02562 * 5 4 2 7 7 O 1.21929 * 119.99854 * 359.97438 * 6 5 4 8 8 O 1.21928 * 120.00071 * 180.02562 * 6 5 4 9 9 C 1.50696 * 109.46575 * 240.00394 * 2 1 3 10 10 O 1.21289 * 120.00036 * 239.99755 * 9 2 1 11 11 N 1.34784 * 120.00566 * 60.00062 * 9 2 1 12 12 C 1.39917 * 120.00408 * 175.36115 * 11 9 2 13 13 C 1.38855 * 120.07211 * 35.33069 * 12 11 9 14 14 C 1.38135 * 119.93104 * 180.02562 * 13 12 11 15 15 C 1.38258 * 120.06890 * 0.02770 * 14 13 12 16 16 C 1.38300 * 120.14163 * 359.97438 * 15 14 13 17 Xx 1.81007 * 119.96581 * 180.02562 * 16 15 14 18 17 F 8.96557 * 105.16247 * 278.16937 * 2 1 3 19 18 F 1.61005 * 89.99693 * 314.99962 * 17 16 15 20 19 F 1.60995 * 90.00035 * 135.00171 * 17 16 15 21 20 F 1.61006 * 89.99847 * 44.99830 * 17 16 15 22 21 F 1.60997 * 90.00127 * 224.99990 * 17 16 15 23 22 C 1.38088 * 120.07246 * 359.67951 * 16 15 14 24 23 H 1.08999 * 109.46971 * 59.99704 * 1 2 3 25 24 H 1.08994 * 109.46864 * 179.97438 * 1 2 3 26 25 H 1.09006 * 109.46616 * 299.99500 * 1 2 3 27 26 H 1.08997 * 109.46799 * 60.00793 * 3 2 1 28 27 H 1.09003 * 109.47039 * 180.02562 * 3 2 1 29 28 H 1.08999 * 109.47572 * 299.99928 * 3 2 1 30 29 H 1.09004 * 109.47278 * 300.00108 * 5 4 2 31 30 H 1.08997 * 109.47163 * 60.00375 * 5 4 2 32 31 H 0.96999 * 119.99061 * 355.36116 * 11 9 2 33 32 H 1.07997 * 120.03478 * 359.97438 * 13 12 11 34 33 H 1.07993 * 119.96356 * 180.02562 * 14 13 12 35 34 H 1.07996 * 119.93025 * 179.97438 * 15 14 13 36 35 H 1.08005 * 120.03903 * 180.02562 * 23 16 15 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 2.0400 1.4425 0.0000 4 16 2.1348 -0.8552 1.4810 5 6 1.4376 0.1307 2.8347 6 6 1.8572 -0.4617 4.1553 7 8 2.5610 -1.4570 4.1809 8 8 1.4922 0.0539 5.1982 9 6 2.0323 -0.7103 -1.2305 10 8 2.7296 -1.6965 -1.1194 11 7 1.7067 -0.2498 -2.4547 12 6 2.2509 -0.8499 -3.5955 13 6 2.4791 -2.2193 -3.6197 14 6 3.0170 -2.8086 -4.7474 15 6 3.3286 -2.0362 -5.8509 16 6 3.1026 -0.6720 -5.8300 17 9 3.8751 1.2297 -8.5656 18 9 4.9227 -0.4295 -7.4101 19 9 2.1007 1.0986 -7.1452 20 9 2.8270 -0.7641 -8.2350 21 9 4.1964 1.4331 -6.3205 22 6 2.5585 -0.0779 -4.7085 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8901 26 1 1.6767 1.9562 0.8900 27 1 3.1300 1.4425 -0.0005 28 1 1.6767 1.9564 -0.8900 29 1 1.8033 1.1551 2.7639 30 1 0.3500 0.1274 2.7639 31 1 1.0950 0.4976 -2.5447 32 1 2.2371 -2.8230 -2.7575 33 1 3.1943 -3.8737 -4.7669 34 1 3.7494 -2.4992 -6.7312 35 1 2.3818 0.9875 -4.6928 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