JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-686.4523 |
eV |
Kinetic Energy |
613.0283 |
eV |
Coulomb (Steric+OrbInt) Energy |
16.4841 |
eV |
XC Energy |
-697.4141 |
eV |
Total Bonding Energy |
-754.3539 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000044454 |
Orthogonalized Fragments: |
0.00008189275930 |
SCF: |
0.00003911723847 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-293.17448649 |
-337.07625320 |
-78.51549114 |
55.40601341 |
-118.43370823 |
237.76847308 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00832 |