JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-23.4350 |
eV |
Kinetic Energy |
16.3509 |
eV |
Coulomb (Steric+OrbInt) Energy |
16.8106 |
eV |
XC Energy |
-31.8688 |
eV |
Dispersion Energy |
-0.0320 |
eV |
Total Bonding Energy |
-22.1742 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033986 |
Orthogonalized Fragments: |
0.00002490338821 |
SCF: |
0.00004343615453 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-0.05641782 |
-0.18134218 |
0.00000000 |
3.88449040 |
0.00000000 |
-3.82807258 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
30.00000 |
30.29738 |
Timing
Factor |
|
Cpu |
33.95 |
System |
0.56 |
Elapsed |
38.37 |