JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-18.5997 |
eV |
Kinetic Energy |
13.1583 |
eV |
Coulomb (Steric+OrbInt) Energy |
15.6641 |
eV |
XC Energy |
-30.2259 |
eV |
Dispersion Energy |
-0.0433 |
eV |
Total Bonding Energy |
-20.0464 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033988 |
Orthogonalized Fragments: |
0.00001810196083 |
SCF: |
0.00002934245864 |
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 |
-1.22294038 |
0.00000000 |
0.00000000 |
-1.22294038 |
0.00000000 |
2.44588076 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
20.00000 |
22.71402 |
Timing
Factor |
|
Cpu |
47.97 |
System |
1.24 |
Elapsed |
49.60 |