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95 lines
3.7 KiB
95 lines
3.7 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 = 4 |
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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: O : 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 = 6 |
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| QMMM: diag iterations used for timing = 20 |
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| QMMM: |
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| QMMM: Internal diag routine = 0.000096 seconds |
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| QMMM: Dspev diag routine = 0.000273 seconds |
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| QMMM: Dspevd diag routine = 0.000133 seconds |
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| QMMM: Dspevx diag routine = 0.000449 seconds |
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| QMMM: Dsyev diag routine = 0.000288 seconds |
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| QMMM: Dsyevd diag routine = 0.000399 seconds |
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| QMMM: Dsyevr diag routine = 0.000701 seconds |
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| QMMM: |
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| QMMM: Pseudo diag routine = 0.000022 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 O -3.6160 1.6820 -0.0060 |
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QMMM: 2 2 H -2.6270 1.6400 0.0040 |
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QMMM: 3 3 H -3.9050 0.7620 0.2180 |
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RESULTS |
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... geometry converged ! |
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Final MO eigenvalues (eV): |
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-36.4228 -18.1988 -14.9527 -12.4641 4.4176 6.1907 |
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Heat of formation = -59.22877016 kcal/mol ( -2.56835220 eV) |
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Total SCF energy = -8038.18880697 kcal/mol ( -348.56202276 eV) |
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Electronic energy = -11375.13785593 kcal/mol ( -493.26299189 eV) |
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Core-core repulsion = 3336.94904896 kcal/mol ( 144.70096912 eV) |
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Atomic Charges for Step 1 : |
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Atom Element Mulliken Charge |
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1 O -0.383 |
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2 H 0.191 |
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3 H 0.191 |
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Total Mulliken Charge = -0.000 |
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X Y Z TOTAL |
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QM DIPOLE 1.075 -1.476 0.359 1.861 |
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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 O -3.6117 1.6760 -0.0046 |
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QMMM: 2 2 H -2.6517 1.6277 0.0070 |
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QMMM: 3 3 H -3.8846 0.7803 0.2135 |
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--------- Calculation Completed ---------- |
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