JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-271.043605 |
eV |
Kinetic Energy |
407.854709 |
eV |
Coulomb (Steric+OrbInt) Energy |
-114.940924 |
eV |
XC Energy |
-426.662409 |
eV |
Dispersion Energy |
0.000000 |
eV |
Total Bonding Energy |
-404.792228 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000004104249 |
Orthogonalized Fragments: |
0.00128713470149 |
SCF: |
0.00281437664345 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
X |
Y |
Z |
Total |
2.29202410 |
3.56414952 |
4.53949115 |
5.771494 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-15.20443513 |
157.66196175 |
121.77002956 |
13.54062574 |
73.28829751 |
1.66380939 |
Timing
Factor |
|
Cpu |
483.14736700 |
System |
4.33185000 |
Elapsed |
488.02133703 |