-------------------------------------------------------- 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 = 12 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | 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 = 20 | QMMM: diag iterations used for timing = 20 | QMMM: | QMMM: Internal diag routine = 0.001586 seconds | QMMM: Dspev diag routine = 0.002075 seconds | QMMM: Dspevd diag routine = 0.001999 seconds | QMMM: Dspevx diag routine = 0.007513 seconds | QMMM: Dsyev diag routine = 0.001929 seconds | QMMM: Dsyevd diag routine = 0.001948 seconds | QMMM: Dsyevr diag routine = 0.002415 seconds | QMMM: | QMMM: Pseudo diag routine = 0.000215 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 C 1.0220 0.0700 0.0680 QMMM: 2 2 O 0.4170 0.9650 -0.4760 QMMM: 3 3 N 0.3980 -0.9670 0.6980 QMMM: 4 4 N 2.3850 0.0130 0.1020 QMMM: 5 5 H -0.6050 -0.9760 0.7030 QMMM: 6 6 H 0.8930 -1.7120 1.1500 QMMM: 7 7 H 2.8960 0.7510 -0.3460 QMMM: 8 8 H 2.8920 -0.7260 0.5510 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 -44.2042 kcal/mol 1.4133 kcal/(mol*A) xmin 20 -44.9436 kcal/mol 0.6929 kcal/(mol*A) xmin 30 -44.9570 kcal/mol 0.0128 kcal/(mol*A) xmin 40 -44.9570 kcal/mol 0.0009 kcal/(mol*A) ... geometry converged ! Final MO eigenvalues (eV): -39.2549 -34.3125 -33.2840 -22.3312 -18.7079 -18.5034 -16.0576 -15.2042 -15.2036 -11.3580 -10.9180 -10.6247 1.5705 1.9352 3.4710 5.1127 5.2857 5.3752 6.3604 7.2003 Heat of formation = -44.95702535 kcal/mol ( -1.94948291 eV) Total SCF energy = -21172.22001634 kcal/mol ( -918.09635386 eV) Electronic energy = -58014.07109446 kcal/mol ( -2515.67889920 eV) Core-core repulsion = 36841.85107812 kcal/mol ( 1597.58254534 eV) Atomic Charges for Step 1 : Atom Element Mulliken Charge 1 C 0.353 2 O -0.400 3 N -0.402 4 N -0.402 5 H 0.222 6 H 0.203 7 H 0.222 8 H 0.203 Total Mulliken Charge = -0.000 X Y Z TOTAL QM DIPOLE 1.787 -2.634 1.695 3.606 Final Structure QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 C 1.0598 0.0126 0.0905 QMMM: 2 2 O 0.4377 0.9298 -0.4998 QMMM: 3 3 N 0.3608 -1.0898 0.6042 QMMM: 4 4 N 2.4528 0.0917 0.2352 QMMM: 5 5 H -0.6237 -0.9582 0.6531 QMMM: 6 6 H 0.7633 -1.5996 1.3528 QMMM: 7 7 H 2.8816 0.7795 -0.3410 QMMM: 8 8 H 2.9657 -0.7480 0.3551 --------- Calculation Completed ----------