JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-46.0303 |
eV |
Kinetic Energy |
52.1433 |
eV |
Coulomb (Steric+OrbInt) Energy |
-7.7476 |
eV |
XC Energy |
-61.1867 |
eV |
Total Bonding Energy |
-62.8212 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000776279328 |
Orthogonalized Fragments: |
0.00052287930689 |
SCF: |
0.00033867493444 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
5.20366014 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
5.20366014 |
quad-yz |
0.00000000 |
quad-zz |
-10.40732029 |
Timing
Factor |
|
Cpu |
1.50 |
System |
0.10 |
Elapsed |
1.72 |