JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-23.6077 |
eV |
Kinetic Energy |
17.3312 |
eV |
Coulomb (Steric+OrbInt) Energy |
15.6747 |
eV |
XC Energy |
-32.4366 |
eV |
Dispersion Energy |
-0.0284 |
eV |
Total Bonding Energy |
-23.0669 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033986 |
Orthogonalized Fragments: |
0.00002366027104 |
SCF: |
0.00003829103814 |
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 |
-0.26120472 |
-0.51882047 |
-0.00000000 |
3.74644245 |
0.00000000 |
-3.48523773 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
12.00000 |
14.33875 |
Timing
Factor |
|
Cpu |
76.18 |
System |
0.95 |
Elapsed |
78.19 |