You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
96 lines
3.7 KiB
96 lines
3.7 KiB
2 years ago
|
--------------------------------------------------------
|
||
|
|
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: O : 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 = 6
|
||
|
|
| QMMM: diag iterations used for timing = 20
|
||
|
|
| QMMM:
|
||
|
|
| QMMM: Internal diag routine = 0.000096 seconds
|
||
|
|
| QMMM: Dspev diag routine = 0.000273 seconds
|
||
|
|
| QMMM: Dspevd diag routine = 0.000133 seconds
|
||
|
|
| QMMM: Dspevx diag routine = 0.000449 seconds
|
||
|
|
| QMMM: Dsyev diag routine = 0.000288 seconds
|
||
|
|
| QMMM: Dsyevd diag routine = 0.000399 seconds
|
||
|
|
| QMMM: Dsyevr diag routine = 0.000701 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 O -3.6160 1.6820 -0.0060
|
||
|
|
QMMM: 2 2 H -2.6270 1.6400 0.0040
|
||
|
|
QMMM: 3 3 H -3.9050 0.7620 0.2180
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
RESULTS
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
... geometry converged !
|
||
|
|
|
||
|
|
Final MO eigenvalues (eV):
|
||
|
|
-36.4228 -18.1988 -14.9527 -12.4641 4.4176 6.1907
|
||
|
|
|
||
|
|
Heat of formation = -59.22877016 kcal/mol ( -2.56835220 eV)
|
||
|
|
|
||
|
|
Total SCF energy = -8038.18880697 kcal/mol ( -348.56202276 eV)
|
||
|
|
Electronic energy = -11375.13785593 kcal/mol ( -493.26299189 eV)
|
||
|
|
Core-core repulsion = 3336.94904896 kcal/mol ( 144.70096912 eV)
|
||
|
|
|
||
|
|
Atomic Charges for Step 1 :
|
||
|
|
Atom Element Mulliken Charge
|
||
|
|
1 O -0.383
|
||
|
|
2 H 0.191
|
||
|
|
3 H 0.191
|
||
|
|
Total Mulliken Charge = -0.000
|
||
|
|
|
||
|
|
X Y Z TOTAL
|
||
|
|
QM DIPOLE 1.075 -1.476 0.359 1.861
|
||
|
|
|
||
|
|
Final Structure
|
||
|
|
|
||
|
|
QMMM: QM Region Cartesian Coordinates (*=link atom)
|
||
|
|
QMMM: QM_NO. MM_NO. ATOM X Y Z
|
||
|
|
QMMM: 1 1 O -3.6117 1.6760 -0.0046
|
||
|
|
QMMM: 2 2 H -2.6517 1.6277 0.0070
|
||
|
|
QMMM: 3 3 H -3.8846 0.7803 0.2135
|
||
|
|
|
||
|
|
--------- Calculation Completed ----------
|
||
|
|
|