JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-25.3981 |
eV |
Kinetic Energy |
16.9535 |
eV |
Coulomb (Steric+OrbInt) Energy |
17.1969 |
eV |
XC Energy |
-31.3456 |
eV |
Dispersion Energy |
-0.0278 |
eV |
Total Bonding Energy |
-22.6211 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033988 |
Orthogonalized Fragments: |
0.00002507465056 |
SCF: |
0.00004281002146 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
0.26616035 |
-0.88496650 |
-0.00000000 |
3.19592700 |
-0.00000000 |
-3.46208734 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
20.00000 |
20.91419 |
Timing
Factor |
|
Cpu |
37.90 |
System |
0.79 |
Elapsed |
39.33 |