JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-28.0075 |
eV |
Kinetic Energy |
16.0572 |
eV |
Coulomb (Steric+OrbInt) Energy |
24.3864 |
eV |
XC Energy |
-34.8406 |
eV |
Dispersion Energy |
-0.0043 |
eV |
Total Bonding Energy |
-22.4088 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033988 |
Orthogonalized Fragments: |
0.00002670901976 |
SCF: |
0.00003065923029 |
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 |
-0.94160545 |
1.22212277 |
0.00000000 |
2.25631731 |
0.00000000 |
-1.31471186 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
6.65050 |
Timing
Factor |
|
Cpu |
36.79 |
System |
0.59 |
Elapsed |
38.84 |