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119 lines
5.0 KiB
119 lines
5.0 KiB
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AMBER SQM VERSION 19 |
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By |
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Ross C. Walker, Michael F. Crowley, Scott Brozell, |
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Tim Giese, Andreas W. Goetz, |
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Tai-Sung Lee and David A. Case |
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-------------------------------------------------------------------------------- |
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QM CALCULATION INFO |
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| QMMM: Citation for AMBER QMMM Run: |
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| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 |
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QMMM: SINGLET STATE CALCULATION |
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QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 12 |
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| QMMM: *** Selected Hamiltonian *** |
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| QMMM: AM1 |
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| QMMM: *** Parameter sets in use *** |
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| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) |
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| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) |
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| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) |
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| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) |
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| QMMM: *** SCF convergence criteria *** |
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| QMMM: Energy change : 0.1D-09 kcal/mol |
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| QMMM: Error matrix |FP-PF| : 0.1D+00 au |
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| QMMM: Density matrix change : 0.5D-06 |
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| QMMM: Maximum number of SCF cycles : 1000 |
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| QMMM: *** Diagonalization Routine Information *** |
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| QMMM: Pseudo diagonalizations are allowed. |
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| QMMM: Auto diagonalization routine selection is in use. |
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| QMMM: |
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| QMMM: Timing diagonalization routines: |
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| QMMM: norbs = 20 |
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| QMMM: diag iterations used for timing = 20 |
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| QMMM: |
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| QMMM: Internal diag routine = 0.002230 seconds |
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| QMMM: Dspev diag routine = 0.008533 seconds |
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| QMMM: Dspevd diag routine = 0.003488 seconds |
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| QMMM: Dspevx diag routine = 0.009568 seconds |
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| QMMM: Dsyev diag routine = 0.003297 seconds |
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| QMMM: Dsyevd diag routine = 0.002872 seconds |
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| QMMM: Dsyevr diag routine = 0.003359 seconds |
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| QMMM: |
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| QMMM: Pseudo diag routine = 0.000374 seconds |
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| QMMM: |
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| QMMM: Using internal diagonalization routine (diag_routine=1). |
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QMMM: QM Region Cartesian Coordinates (*=link atom) |
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QMMM: QM_NO. MM_NO. ATOM X Y Z |
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QMMM: 1 1 C -3.9390 0.7940 0.0000 |
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QMMM: 2 2 O -3.8510 2.0130 0.0000 |
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QMMM: 3 3 N -5.1590 0.2090 0.0000 |
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QMMM: 4 4 N -2.8150 0.0390 0.0000 |
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QMMM: 5 5 H -6.0150 0.7840 0.0000 |
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QMMM: 6 6 H -5.2530 -0.8180 0.0000 |
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QMMM: 7 7 H -1.8860 0.4850 0.0000 |
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QMMM: 8 8 H -2.8700 -0.9900 0.0000 |
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RESULTS |
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iter sqm energy rms gradient |
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---- ------------------- ----------------------- |
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xmin 10 -44.2844 kcal/mol 1.4147 kcal/(mol*A) |
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xmin 20 -44.9536 kcal/mol 0.3316 kcal/(mol*A) |
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xmin 30 -44.9570 kcal/mol 0.0088 kcal/(mol*A) |
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... geometry converged ! |
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Final MO eigenvalues (eV): |
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-39.2550 -34.3126 -33.2840 -22.3312 -18.7079 -18.5034 -16.0576 -15.2042 |
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-15.2036 -11.3580 -10.9180 -10.6248 1.5705 1.9352 3.4710 5.1127 |
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5.2857 5.3752 6.3604 7.2003 |
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Heat of formation = -44.95702535 kcal/mol ( -1.94948291 eV) |
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Total SCF energy = -21172.22001634 kcal/mol ( -918.09635386 eV) |
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Electronic energy = -58014.07035379 kcal/mol ( -2515.67886708 eV) |
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Core-core repulsion = 36841.85033745 kcal/mol ( 1597.58251322 eV) |
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Atomic Charges for Step 1 : |
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Atom Element Mulliken Charge |
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1 C 0.353 |
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2 O -0.400 |
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3 N -0.402 |
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4 N -0.402 |
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5 H 0.222 |
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6 H 0.203 |
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7 H 0.222 |
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8 H 0.203 |
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Total Mulliken Charge = -0.000 |
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X Y Z TOTAL |
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QM DIPOLE -0.280 -3.595 0.017 3.606 |
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Final Structure |
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QMMM: QM Region Cartesian Coordinates (*=link atom) |
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QMMM: QM_NO. MM_NO. ATOM X Y Z |
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QMMM: 1 1 C -3.9378 0.7722 -0.0022 |
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QMMM: 2 2 O -3.8403 2.0240 -0.0082 |
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QMMM: 3 3 N -5.1945 0.1668 -0.1509 |
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QMMM: 4 4 N -2.7900 -0.0191 0.1532 |
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QMMM: 5 5 H -5.9606 0.7897 -0.0329 |
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QMMM: 6 6 H -5.3258 -0.7477 0.2077 |
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QMMM: 7 7 H -1.9367 0.4764 0.0298 |
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QMMM: 8 8 H -2.8022 -0.9463 -0.1966 |
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--------- Calculation Completed ---------- |
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