JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-25.5832 |
eV |
Kinetic Energy |
16.7743 |
eV |
Coulomb (Steric+OrbInt) Energy |
20.8134 |
eV |
XC Energy |
-34.7614 |
eV |
Dispersion Energy |
-0.0050 |
eV |
Total Bonding Energy |
-22.7620 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033986 |
Orthogonalized Fragments: |
0.00002551817090 |
SCF: |
0.00003319289266 |
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 |
0.87069628 |
2.66112065 |
0.00000000 |
3.97943032 |
0.00000000 |
-4.85012661 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
10.05312 |
Timing
Factor |
|
Cpu |
22.05 |
System |
0.36 |
Elapsed |
23.10 |