JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-26.6721 |
eV |
Kinetic Energy |
13.3551 |
eV |
Coulomb (Steric+OrbInt) Energy |
25.0063 |
eV |
XC Energy |
-33.5701 |
eV |
Dispersion Energy |
-0.0163 |
eV |
Total Bonding Energy |
-21.8970 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033990 |
Orthogonalized Fragments: |
0.00002426519845 |
SCF: |
0.00003198145230 |
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 |
2.29469647 |
1.19285267 |
-0.00000000 |
3.40923338 |
0.00000000 |
-5.70392985 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
5.50776 |
Timing
Factor |
|
Cpu |
30.21 |
System |
0.50 |
Elapsed |
31.74 |