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.
95 lines
3.7 KiB
95 lines
3.7 KiB
-------------------------------------------------------- |
|
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 = 0.000063 seconds |
|
| QMMM: Dspev diag routine = 0.000143 seconds |
|
| QMMM: Dspevd diag routine = 0.000098 seconds |
|
| QMMM: Dspevx diag routine = 0.000233 seconds |
|
| QMMM: Dsyev diag routine = 0.000107 seconds |
|
| QMMM: Dsyevd diag routine = 0.000111 seconds |
|
| QMMM: Dsyevr diag routine = 0.000172 seconds |
|
| QMMM: |
|
| QMMM: Pseudo diag routine = 0.000009 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 1.0600 -0.0690 -0.0430 |
|
QMMM: 2 2 H 2.0190 -0.0500 -0.0420 |
|
QMMM: 3 3 H 0.7580 0.8400 0.0140 |
|
|
|
-------------------------------------------------------------------------------- |
|
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 = -11375.13944501 kcal/mol ( -493.26306080 eV) |
|
Core-core repulsion = 3336.95063804 kcal/mol ( 144.70103803 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 1.076 1.515 0.095 1.861 |
|
|
|
Final Structure |
|
|
|
QMMM: QM Region Cartesian Coordinates (*=link atom) |
|
QMMM: QM_NO. MM_NO. ATOM X Y Z |
|
QMMM: 1 1 O 1.0495 -0.0826 -0.0440 |
|
QMMM: 2 2 H 2.0097 -0.0342 -0.0411 |
|
QMMM: 3 3 H 0.7778 0.8377 0.0141 |
|
|
|
--------- Calculation Completed ---------- |
|
|
|
|