Download PQS Manual - Parallel Quantum Solutions

1.3 PQS Input and Output - Two Examples
Point Group: C2v
Number of degrees of freedom:
Charge: 0.000000 Multiplicity:
1
Wavefunction: RDFT
Basis set: 6-31g-d
Number of contracted basis functions:
2
XC potential: b3lyp
19
** Cycle
1
Energy
-76.406968491
RMSG
0.02925
RMSD
0.07618 **
** Cycle
2
Energy
-76.408906347
RMSG
0.00300
RMSD
0.01613 **
** Cycle
3
Energy
-76.408955138
RMSG
0.00018
RMSD
0.00064 **
** Cycle
4
Energy
-76.408955243
RMSG
0.00002
RMSD
0.00004 **
CONVERGED GEOMETRY
Coordinates (Angstroms)
X
Y
0.00000000000000
0.00000000000000
0.00000000000000
0.76155207034049
0.00000000000000
-0.76155207034049
o
h
h
dipole/D =
0.000000
0.000000
2.095284
Z
-0.39913730451687
0.19956865225844
0.19956865225844
total=
2.095284
-----------------------------------------------------------------------NMR SHIELDINGS
-----------------------------------------------------------------------O
Atom=
1 Isotropic shielding=
316.58563 Anisotropy=
39.87370
H
Atom=
2 Isotropic shielding=
31.95379 Anisotropy=
17.39368
H
Atom=
3 Isotropic shielding=
31.95379 Anisotropy=
17.39368
-----------------------------------------------------------------------Charge: 0.000000 Multiplicity:
1
Wavefunction: RDFT
Basis set: 6-31g-d
Number of contracted basis functions:
Energy is:
dipole/D =
XC potential: b3lyp
19
-76.408955243 au
0.000000
0.000000
2.095284
total=
2.095284
========================================================================
Total master CPU time =
0.05 Elapsed =
0.05 min
Termination on Tue Oct 24 9:43:41 2006
6
PQS Manual