JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-596.8743 |
eV |
Kinetic Energy |
683.6060 |
eV |
Coulomb (Steric+OrbInt) Energy |
-108.7839 |
eV |
XC Energy |
-724.0503 |
eV |
Total Bonding Energy |
-746.1025 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000130731339 |
Orthogonalized Fragments: |
0.00007324472055 |
SCF: |
0.00003407126341 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-23.86162728 |
30.57666031 |
17.96346883 |
23.17682831 |
-52.01972156 |
0.68479896 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00199 |