JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-75.5429 |
eV |
Kinetic Energy |
66.2862 |
eV |
Coulomb (Steric+OrbInt) Energy |
17.6534 |
eV |
XC Energy |
-72.0023 |
eV |
Total Bonding Energy |
-63.6055 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00004468716134 |
Orthogonalized Fragments: |
0.00240857998402 |
SCF: |
0.00097126906492 |
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 |
5.05407014 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
5.05407014 |
quad-yz |
0.00000000 |
quad-zz |
-10.10814027 |
Timing
Factor |
|
Cpu |
4.71 |
System |
0.48 |
Elapsed |
6.08 |