****************** Program SCF *******************
This program is designed to read in the LCAO-MO
coefficient matrix (or generate one), the one-
and two-electron AO integrals and form a CLOSED
SHELL Fock matrix (i.e., a Fock matrix for species
with all doubly occupied orbitals). It then solves
the Fock equations; iterating until convergence to
six significant figures in the energy expression.
A modified damping algorithm is used to insure
convergence.
**************************************************
scf -- memory usage in bytes: 259780
Ready to continue?
y
Input the number of orbitals in your system:
9
Using 235 words of available memory.
Would you like to have the: overlap integrals read
from disk?
y
Please enter the name of the file from which to
read ( the default will be: overlap )
The overlap integrals will be read from file: overlap
The overlap integrals read completed from file: overlap
You must choose a method of generating some
initial MO-AO guess vectors. Your choices are:
1.) Use MO-AO guess vectors resulting from
diagonalization of the one-electron
Hamiltonian.
2.) Read the MO-AO guess vectors from disk.
3.) Input the MO-AO coefficients by hand.
Input choice: < 1, 2, or 3 >
1
Would you like to have the: 1e- and 2e- integrals read
from disk?
y
Please enter the name of the file from which to
read ( the default will be: ao_integrals.dat )
The 1e- and 2e- integrals will be read from file: ao_integrals.dat
Using 1432 words of available memory.
Please input the number of doubly occupied
orbitals.
5
There is(are) 5 doubly occupied orbital(s).
Would you like to have the: nuclear repulsion read
from disk?
y
Please enter the name of the file from which to
read ( the default will be: NucRep )
The nuclear repulsion will be read from file: NucRep
The nuclear repulsion read completed from file: NucRep
Iteration: 1 Total energy is: -71.7873383 down --> OK.
Iteration: 2 Total energy is: -34.2045364 up --> damp next.
Iteration: 3 Total energy is: -36.8512917 down --> OK.
Iteration: 4 Total energy is: -40.2101784 down --> OK.
Iteration: 5 Total energy is: -39.6431541 up --> damp next.
Iteration: 6 Total energy is: -39.6820488 down --> OK.
Iteration: 7 Total energy is: -39.7338257 down --> OK.
Iteration: 8 Total energy is: -39.7250404 up --> damp next.
Iteration: 9 Total energy is: -39.7256203 down --> OK.
Iteration: 10 Total energy is: -39.7264290 down --> OK.
Iteration: 11 Total energy is: -39.7262993 up --> damp next.
Iteration: 12 Total energy is: -39.7262993 down --> OK.
Convergence is met.
Would you like to see the orbital
energies?
y
The eigenvalues of the converged
Fock matrix are:
1
-------------
1 -0.1102913E+02
2 -0.9159635E+00
3 -0.5271308E+00
4 -0.5220144E+00
5 -0.5209594E+00
6 0.7185652E+00
7 0.7210495E+00
8 0.7335846E+00
9 0.7763052E+00
Would you like to have the: Fock orbital energies written
to disk?
y
Please enter the name of the file in which to
write ( the default will be: orbital.evals )
The Fock orbital energies will be written to file: orbital.evals
The Fock orbital energies write completed to file: orbital.evals
Would you like to see the converged
MO-AO coefficients?
y
The converged MO-AO coefficients are:
1 2 3 4 5
------------- ------------- ------------- ------------- -------------
1 -0.9918914E+00 -0.2217264E+00 0.1834355E-02 0.8887900E-08 0.4329744E-06
2 -0.3870555E-01 0.6255051E+00 -0.1022091E-01 -0.3084008E-06 -0.3147574E-03
3 0.1841274E-05 -0.1852933E-03 0.8717409E-02 0.1633992E-03 -0.5729459E+00
4 -0.4504251E-06 -0.1915021E-08 -0.1186797E-04 0.5727084E+00 0.1624931E-03
5 -0.2271791E-03 0.6987951E-02 0.5728894E+00 0.9672721E-05 0.8651390E-02
6 0.7287517E-02 0.1869716E+00 0.5151665E+00 0.8290567E-05 0.7845074E-02
7 0.7022686E-02 0.1776982E+00 -0.1691005E+00 0.1366646E-03 -0.4934533E+00
8 0.7038524E-02 0.1783104E+00 -0.1807038E+00 -0.4245149E+00 0.2420149E+00
9 0.7039128E-02 0.1783099E+00 -0.1807215E+00 0.4243705E+00 0.2422565E+00
6 7 8 9
------------- ------------- ------------- -------------
1 -0.3516482E-02 -0.3153912E-05 -0.7709480E-01 0.2408808E+00
2 0.2125280E-01 0.2030910E-04 0.4846609E+00 -0.1579858E+01
3 0.1105512E+01 0.1123330E-03 -0.3173241E-01 0.5881083E-02
4 -0.1128318E-03 0.1108218E+01 -0.1711696E-05 0.1275100E-04
5 -0.2822094E-01 -0.2713431E-06 -0.1062887E+01 -0.3533534E+00
6 0.1854814E-01 -0.7984855E-05 0.8281326E+00 0.9897181E+00
7 -0.1022999E+01 -0.1105718E-03 -0.5139831E+00 0.5197472E+00
8 0.4838134E+00 0.8719347E+00 -0.5590884E+00 0.5294011E+00
9 0.4839902E+00 -0.8718495E+00 -0.5590856E+00 0.5293803E+00
Would you like to have the: MO-AO coefficients written
to disk?
y
Please enter the name of the file in which to
write ( the default will be: mocoefs.dat )
The MO-AO coefficients will be written to file: mocoefs.dat
The MO-AO coefficients write completed to file: mocoefs.dat
Ready to exit and clear the screen?
y
STOP qmic