JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-92.5003 |
eV |
Kinetic Energy |
99.8908 |
eV |
Coulomb (Steric+OrbInt) Energy |
-7.8468 |
eV |
XC Energy |
-120.6815 |
eV |
Total Bonding Energy |
-121.1378 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00001548506450 |
Orthogonalized Fragments: |
0.00104775801076 |
SCF: |
0.00093475554026 |
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 |
14.02772350 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
14.02772350 |
quad-yz |
0.00000000 |
quad-zz |
-28.05544701 |
Timing
Factor |
|
Cpu |
3.69 |
System |
0.18 |
Elapsed |
4.28 |