JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-11.3324 |
eV |
Kinetic Energy |
25.2420 |
eV |
Coulomb (Steric+OrbInt) Energy |
-21.3636 |
eV |
XC Energy |
-8.5092 |
eV |
Total Bonding Energy |
-15.9632 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00087309133786 |
Orthogonalized Fragments: |
0.00088604814247 |
SCF: |
0.00085310469488 |
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 |
5.03629847 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
5.03629847 |
quad-yz |
0.00000000 |
quad-zz |
-10.07259694 |
Timing
Factor |
|
Cpu |
3.97 |
System |
0.27 |
Elapsed |
4.44 |