JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-17.7296 |
eV |
Kinetic Energy |
15.8664 |
eV |
Coulomb (Steric+OrbInt) Energy |
14.6830 |
eV |
XC Energy |
-33.4934 |
eV |
Dispersion Energy |
-0.0311 |
eV |
Total Bonding Energy |
-20.7046 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033983 |
Orthogonalized Fragments: |
0.00001975896785 |
SCF: |
0.00004574413141 |
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 |
-2.81311851 |
-1.51236118 |
0.00000000 |
6.97777798 |
0.00000000 |
-4.16465947 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
72.00000 |
72.06902 |
Timing
Factor |
|
Cpu |
72.74 |
System |
0.77 |
Elapsed |
74.61 |