JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-690.2936 |
eV |
Kinetic Energy |
801.3879 |
eV |
Coulomb (Steric+OrbInt) Energy |
-133.0936 |
eV |
XC Energy |
-857.0654 |
eV |
Total Bonding Energy |
-879.0647 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000154088440 |
Orthogonalized Fragments: |
0.00008808936802 |
SCF: |
0.00003974848705 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-308.71929176 |
-315.07618828 |
-64.03620577 |
74.74225356 |
-117.87455680 |
233.97703819 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00157 |