JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-611.3860 |
eV |
Kinetic Energy |
-40.8477 |
eV |
Coulomb (Steric+OrbInt) Energy |
312.6466 |
eV |
XC Energy |
-568.5421 |
eV |
Dispersion Energy |
-15.7641 |
eV |
Total Bonding Energy |
-923.8933 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000045820 |
Orthogonalized Fragments: |
0.00192078492126 |
SCF: |
0.00714104918981 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-13.32425521 |
-7.85987872 |
-0.00000000 |
1.46628302 |
0.00000000 |
11.85797219 |
Timing
Factor |
|
Cpu |
2460.94 |
System |
394.12 |
Elapsed |
2869.14 |