JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-10.7070 |
eV |
Kinetic Energy |
14.0025 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.1138 |
eV |
XC Energy |
-30.8953 |
eV |
Dispersion Energy |
-0.0321 |
eV |
Total Bonding Energy |
-18.5180 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033976 |
Orthogonalized Fragments: |
0.00001721775991 |
SCF: |
0.00003401256336 |
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 |
-0.59283013 |
0.00000000 |
0.00000000 |
-0.13041331 |
-0.00000000 |
0.72324344 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
72.00000 |
72.05246 |
Timing
Factor |
|
Cpu |
14.38 |
System |
0.34 |
Elapsed |
15.60 |