JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-590.4334 |
eV |
Kinetic Energy |
518.1654 |
eV |
Coulomb (Steric+OrbInt) Energy |
21.1304 |
eV |
XC Energy |
-590.5059 |
eV |
Total Bonding Energy |
-641.6435 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000035301 |
Orthogonalized Fragments: |
0.00006872249677 |
SCF: |
0.00003292088572 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-30.10432433 |
35.73655879 |
27.20439916 |
27.33559775 |
-47.93553969 |
2.76872658 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00679 |