JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-26.7929 |
eV |
Kinetic Energy |
17.7660 |
eV |
Coulomb (Steric+OrbInt) Energy |
18.3000 |
eV |
XC Energy |
-31.9110 |
eV |
Dispersion Energy |
-0.0047 |
eV |
Total Bonding Energy |
-22.6426 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033987 |
Orthogonalized Fragments: |
0.00002626491220 |
SCF: |
0.00005099485733 |
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 |
-4.06219199 |
0.48135248 |
-0.00000000 |
7.28965973 |
0.00000000 |
-3.22746774 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
30.00000 |
30.64623 |
Timing
Factor |
|
Cpu |
99.27 |
System |
1.24 |
Elapsed |
103.53 |