-------------------------------------------------------- AMBER SQM VERSION 19 By Ross C. Walker, Michael F. Crowley, Scott Brozell, Tim Giese, Andreas W. Goetz, Tai-Sung Lee and David A. Case -------------------------------------------------------- -------------------------------------------------------------------------------- QM CALCULATION INFO -------------------------------------------------------------------------------- | QMMM: Citation for AMBER QMMM Run: | QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: *** SCF convergence criteria *** | QMMM: Energy change : 0.1D-09 kcal/mol | QMMM: Error matrix |FP-PF| : 0.1D+00 au | QMMM: Density matrix change : 0.5D-06 | QMMM: Maximum number of SCF cycles : 1000 | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is in use. | QMMM: | QMMM: Timing diagonalization routines: | QMMM: norbs = 7 | QMMM: diag iterations used for timing = 20 | QMMM: | QMMM: Internal diag routine = 0.000205 seconds | QMMM: Dspev diag routine = 0.000489 seconds | QMMM: Dspevd diag routine = 0.000327 seconds | QMMM: Dspevx diag routine = 0.000737 seconds | QMMM: Dsyev diag routine = 0.000328 seconds | QMMM: Dsyevd diag routine = 0.000342 seconds | QMMM: Dsyevr diag routine = 0.000485 seconds | QMMM: | QMMM: Pseudo diag routine = 0.000022 seconds | QMMM: | QMMM: Using internal diagonalization routine (diag_routine=1). QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 N -3.9260 2.0200 -0.0150 QMMM: 2 2 H -2.8830 2.0330 0.0010 QMMM: 3 3 H -4.2640 3.0010 -0.1320 QMMM: 4 4 H -4.2640 1.6640 0.9050 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- ... geometry converged ! Final MO eigenvalues (eV): -32.6881 -15.9014 -15.9014 -10.4184 4.2228 6.1678 6.1678 Heat of formation = -7.29251288 kcal/mol ( -0.31622709 eV) Total SCF energy = -5732.76248335 kcal/mol ( -248.59123556 eV) Electronic energy = -10024.63471626 kcal/mol ( -434.70078124 eV) Core-core repulsion = 4291.87223291 kcal/mol ( 186.10954568 eV) Atomic Charges for Step 1 : Atom Element Mulliken Charge 1 N -0.396 2 H 0.132 3 H 0.132 4 H 0.132 Total Mulliken Charge = -0.000 X Y Z TOTAL QM DIPOLE 0.615 1.067 1.376 1.847 Final Structure QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 N -3.9189 2.0326 0.0004 QMMM: 2 2 H -2.9211 2.0364 0.0061 QMMM: 3 3 H -4.2481 2.9666 -0.1221 QMMM: 4 4 H -4.2489 1.6824 0.8746 --------- Calculation Completed ----------