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120 lines
5.1 KiB
120 lines
5.1 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 = 0.001586 seconds |
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| QMMM: Dspev diag routine = 0.002075 seconds |
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| QMMM: Dspevd diag routine = 0.001999 seconds |
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| QMMM: Dspevx diag routine = 0.007513 seconds |
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| QMMM: Dsyev diag routine = 0.001929 seconds |
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| QMMM: Dsyevd diag routine = 0.001948 seconds |
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| QMMM: Dsyevr diag routine = 0.002415 seconds |
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| QMMM: |
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| QMMM: Pseudo diag routine = 0.000215 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 1.0220 0.0700 0.0680 |
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QMMM: 2 2 O 0.4170 0.9650 -0.4760 |
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QMMM: 3 3 N 0.3980 -0.9670 0.6980 |
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QMMM: 4 4 N 2.3850 0.0130 0.1020 |
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QMMM: 5 5 H -0.6050 -0.9760 0.7030 |
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QMMM: 6 6 H 0.8930 -1.7120 1.1500 |
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QMMM: 7 7 H 2.8960 0.7510 -0.3460 |
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QMMM: 8 8 H 2.8920 -0.7260 0.5510 |
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RESULTS |
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iter sqm energy rms gradient |
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---- ------------------- ----------------------- |
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xmin 10 -44.2042 kcal/mol 1.4133 kcal/(mol*A) |
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xmin 20 -44.9436 kcal/mol 0.6929 kcal/(mol*A) |
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xmin 30 -44.9570 kcal/mol 0.0128 kcal/(mol*A) |
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xmin 40 -44.9570 kcal/mol 0.0009 kcal/(mol*A) |
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... geometry converged ! |
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Final MO eigenvalues (eV): |
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-39.2549 -34.3125 -33.2840 -22.3312 -18.7079 -18.5034 -16.0576 -15.2042 |
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-15.2036 -11.3580 -10.9180 -10.6247 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 = -58014.07109446 kcal/mol ( -2515.67889920 eV) |
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Core-core repulsion = 36841.85107812 kcal/mol ( 1597.58254534 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 1.787 -2.634 1.695 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 1.0598 0.0126 0.0905 |
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QMMM: 2 2 O 0.4377 0.9298 -0.4998 |
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QMMM: 3 3 N 0.3608 -1.0898 0.6042 |
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QMMM: 4 4 N 2.4528 0.0917 0.2352 |
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QMMM: 5 5 H -0.6237 -0.9582 0.6531 |
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QMMM: 6 6 H 0.7633 -1.5996 1.3528 |
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QMMM: 7 7 H 2.8816 0.7795 -0.3410 |
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QMMM: 8 8 H 2.9657 -0.7480 0.3551 |
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--------- Calculation Completed ---------- |
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