Wall clock time and date at job start Tue Jan 14 2020 12:27:51 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= -2 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 O 2 2 C 1.21902 * 1 3 3 N 1.34350 * 126.56161 * 2 1 4 4 C 1.31698 * 105.81425 * 180.12727 * 3 2 1 5 5 C 1.50703 * 126.17922 * 179.85545 * 4 3 2 6 6 C 1.53000 * 109.46912 * 359.71577 * 5 4 3 7 7 N 1.46499 * 109.46840 * 179.97438 * 6 5 4 8 8 S 1.65600 * 119.99818 * 180.02562 * 7 6 5 9 9 O 1.42104 * 106.40424 * 293.53843 * 8 7 6 10 10 O 1.42094 * 106.40433 * 66.46147 * 8 7 6 11 11 C 1.76204 * 107.21712 * 180.02562 * 8 7 6 12 12 C 1.33461 * 122.55475 * 294.71305 * 11 8 7 13 13 Cl 1.73598 * 125.20015 * 359.97438 * 12 11 8 14 14 S 1.75889 * 109.60327 * 179.87079 * 12 11 8 15 15 C 1.75870 * 90.98668 * 0.32744 * 14 12 11 16 16 Br 1.89104 * 125.19237 * 179.85183 * 15 14 12 17 17 C 1.33429 * 109.62035 * 359.81748 * 15 14 12 18 18 N 1.33669 * 107.63879 * 359.59565 * 4 3 2 19 19 O 1.21334 * 110.12675 * 0.26570 * 18 4 3 20 20 H 1.09001 * 109.46980 * 239.71705 * 5 4 3 21 21 H 1.08992 * 109.47158 * 119.71811 * 5 4 3 22 22 H 1.09002 * 109.47398 * 300.00078 * 6 5 4 23 23 H 1.09001 * 109.47194 * 60.00258 * 6 5 4 24 24 H 1.08001 * 122.55429 * 179.97438 * 17 15 14 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2190 0.0000 0.0000 3 7 2.0193 1.0791 0.0000 4 6 3.2509 0.6126 -0.0028 5 6 4.5137 1.4350 -0.0070 6 6 4.1538 2.9220 -0.0148 7 7 5.3815 3.7215 -0.0183 8 16 5.2926 5.3751 -0.0261 9 8 4.7278 5.7407 -1.2777 10 8 4.7272 5.7525 1.2217 11 6 6.9453 5.9862 -0.0294 12 6 7.7822 5.7990 0.9932 13 17 7.3989 4.9485 2.4572 14 16 9.3339 6.5431 0.6297 15 6 8.7394 7.0913 -0.9321 16 35 9.7423 8.0801 -2.1941 17 6 7.4730 6.7025 -1.0910 18 7 3.1784 -0.7221 0.0045 19 8 2.0182 -1.0773 0.0061 20 1 5.0986 1.1981 -0.8958 21 1 5.0986 1.2073 0.8841 22 1 3.5690 3.1497 -0.9060 23 1 3.5690 3.1590 0.8740 24 1 6.9026 6.9293 -1.9797 RHF calculation, no. of doubly occupied orbitals= 52 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 """"""ITER : UNABLE TO ACHIEVE SELF-CONSISTENCE DELTAE= 0.1823E+04 DELTAP= 0.3325E+00 CHARGE=-2 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300025567955.mol2 24 A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!! ++++----**** FAILED TO ACHIEVE SCF. ****----++++ Wall clock time and date at job start Tue Jan 14 2020 12:27:51 FOR SOME REASON THE SCF CALCULATION FAILED. THE RESULTS WOULD BE MEANINGLESS, SO WILL NOT BE PRINTED. TRY TO FIND THE REASON FOR THE FAILURE BY USING "PL". CHECK YOUR GEOMETRY AND ALSO TRY USING SHIFT OR PULAY. 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 O 2 2 C 1.21902 * 1 3 3 N 1.34350 * 126.56161 * 2 1 4 4 C 1.31698 * 105.81425 * 180.12727 * 3 2 1 5 5 C 1.50703 * 126.17922 * 179.85545 * 4 3 2 6 6 C 1.53000 * 109.46912 * 359.71577 * 5 4 3 7 7 N 1.46499 * 109.46840 * 179.97438 * 6 5 4 8 8 S 1.65600 * 119.99818 * 180.02562 * 7 6 5 9 9 O 1.42104 * 106.40424 * 293.53843 * 8 7 6 10 10 O 1.42094 * 106.40433 * 66.46147 * 8 7 6 11 11 C 1.76204 * 107.21712 * 180.02562 * 8 7 6 12 12 C 1.33461 * 122.55475 * 294.71305 * 11 8 7 13 13 Cl 1.73598 * 125.20015 * 359.97438 * 12 11 8 14 14 S 1.75889 * 109.60327 * 179.87079 * 12 11 8 15 15 C 1.75870 * 90.98668 * 0.32744 * 14 12 11 16 16 Br 1.89104 * 125.19237 * 179.85183 * 15 14 12 17 17 C 1.33429 * 109.62035 * 359.81748 * 15 14 12 18 18 N 1.33669 * 107.63879 * 359.59565 * 4 3 2 19 19 O 1.21334 * 110.12675 * 0.26570 * 18 4 3 20 20 H 1.09001 * 109.46980 * 239.71705 * 5 4 3 21 21 H 1.08992 * 109.47158 * 119.71811 * 5 4 3 22 22 H 1.09002 * 109.47398 * 300.00078 * 6 5 4 23 23 H 1.09001 * 109.47194 * 60.00258 * 6 5 4 24 24 H 1.08001 * 122.55429 * 179.97438 * 17 15 14 * * * *** WARNING *** * * * SCF NOT CONVERGED IN COMPFG COMPFG : HEAT OF FORMATION 1645.4177884848759 PARAMETERS The submitted job was not completed successfully. The terminate signal was sent right after IWHERE was set equal to 161 in the source code.