JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-692.7470 |
eV |
Kinetic Energy |
803.2099 |
eV |
Coulomb (Steric+OrbInt) Energy |
-131.8862 |
eV |
XC Energy |
-857.1362 |
eV |
Total Bonding Energy |
-878.5594 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000130926973 |
Orthogonalized Fragments: |
0.00008663262871 |
SCF: |
0.00004031321918 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
730.98342829 |
-216.57831555 |
-385.63544706 |
126.69813766 |
-859.08466381 |
-857.68156595 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00191 |