JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-24.0518 |
eV |
Kinetic Energy |
14.8889 |
eV |
Coulomb (Steric+OrbInt) Energy |
19.8949 |
eV |
XC Energy |
-32.6884 |
eV |
Dispersion Energy |
-0.0574 |
eV |
Total Bonding Energy |
-22.0137 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033986 |
Orthogonalized Fragments: |
0.00002697733541 |
SCF: |
0.00003258267275 |
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 |
-4.23627627 |
0.00000000 |
0.00000000 |
5.51953503 |
-0.00000000 |
-1.28325875 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
5.03984 |
Timing
Factor |
|
Cpu |
7.33 |
System |
0.18 |
Elapsed |
10.05 |