Wall clock time and date at job start Mon Jan 13 2020 19:47:23 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 C 2 2 C 1.53006 * 1 3 3 C 1.55150 * 110.71860 * 2 1 4 4 C 1.54914 * 101.58169 * 153.86706 * 3 2 1 5 5 N 1.47426 * 104.83034 * 322.99221 * 4 3 2 6 6 S 1.65598 * 125.64627 * 204.16030 * 5 4 3 7 7 O 1.42097 * 106.40347 * 203.51216 * 6 5 4 8 8 O 1.42091 * 106.40668 * 336.43702 * 6 5 4 9 9 C 1.76207 * 107.21669 * 89.97576 * 6 5 4 10 10 C 1.38227 * 119.99975 * 270.27428 * 9 6 5 11 11 C 1.38232 * 119.99962 * 180.02562 * 10 9 6 12 12 C 1.38234 * 120.00123 * 359.97429 * 11 10 9 13 Xx 1.81002 * 120.00075 * 179.97438 * 12 11 10 14 13 F 9.88717 * 86.56676 * 62.89359 * 2 1 3 15 14 F 1.60997 * 90.00370 * 134.99871 * 13 12 11 16 15 F 1.61010 * 89.99804 * 314.99809 * 13 12 11 17 16 F 1.61004 * 89.99617 * 225.00039 * 13 12 11 18 17 F 1.60993 * 90.00224 * 44.99761 * 13 12 11 19 18 C 1.38228 * 120.00112 * 359.95363 * 12 11 10 20 19 C 1.38234 * 119.99735 * 89.99922 * 9 6 5 21 20 C 1.47022 * 108.70238 * 24.12654 * 5 4 3 22 21 C 1.50701 * 109.88016 * 239.52405 * 21 5 4 23 22 O 1.21925 * 120.00209 * 8.54726 * 22 21 5 24 23 O 1.21925 * 119.99991 * 188.54921 * 22 21 5 25 24 H 1.09001 * 109.47002 * 306.47389 * 1 2 3 26 25 H 1.08993 * 109.46955 * 66.47826 * 1 2 3 27 26 H 1.09000 * 109.47050 * 186.47655 * 1 2 3 28 27 H 1.08999 * 110.63577 * 236.66206 * 2 1 3 29 28 H 1.09004 * 111.00836 * 271.93676 * 3 2 1 30 29 H 1.08994 * 111.00873 * 35.79693 * 3 2 1 31 30 H 1.09004 * 110.36694 * 81.82546 * 4 3 2 32 31 H 1.08997 * 110.37016 * 204.15100 * 4 3 2 33 32 H 1.08003 * 120.00095 * 359.97425 * 10 9 6 34 33 H 1.08007 * 119.99919 * 179.97438 * 11 10 9 35 34 H 1.08001 * 120.00245 * 180.02562 * 19 12 11 36 35 H 1.08001 * 120.00394 * 0.20294 * 20 9 6 37 36 H 1.09001 * 109.88365 * 118.36452 * 21 5 4 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 2.0790 1.4512 0.0000 4 6 3.4633 1.2601 0.6684 5 7 3.2446 0.2318 1.7020 6 16 4.1625 0.0222 3.0643 7 8 3.9844 -1.3297 3.4641 8 8 5.4349 0.5879 2.7818 9 6 3.4474 1.0145 4.3328 10 6 3.8576 2.3238 4.4998 11 6 3.2970 3.1021 5.4953 12 6 2.3258 2.5711 6.3233 13 9 0.9380 4.4970 8.7854 14 9 0.1281 3.0612 7.2167 15 9 3.0566 4.1186 8.0378 16 9 1.7421 2.3687 8.6656 17 9 1.4425 4.8111 6.5888 18 6 1.9145 1.2621 6.1553 19 6 2.4721 0.4851 5.1571 20 6 2.0761 -0.5761 1.3234 21 6 1.0211 -0.4855 2.3958 22 8 1.1498 0.3085 3.3120 23 8 0.0389 -1.2062 2.3471 24 1 -0.3633 0.6109 0.8264 25 1 -0.3633 0.4101 -0.9422 26 1 -0.3633 -1.0211 0.1159 27 1 1.9142 -0.5606 -0.8522 28 1 2.1850 1.8288 -1.0170 29 1 1.4453 2.1086 0.5951 30 1 4.1932 0.9132 -0.0631 31 1 3.7961 2.1922 1.1250 32 1 4.6167 2.7386 3.8532 33 1 3.6179 4.1251 5.6261 34 1 1.1554 0.8474 6.8020 35 1 2.1508 -0.5376 5.0258 36 1 2.3741 -1.6148 1.1806 RHF calculation, no. of doubly occupied orbitals= 66 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