JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-483.4679 |
eV |
Kinetic Energy |
484.8689 |
eV |
Coulomb (Steric+OrbInt) Energy |
-44.7082 |
eV |
XC Energy |
-501.6434 |
eV |
Solvation |
-4.8774 |
eV |
Dispersion Energy |
-2.9914 |
eV |
Total Bonding Energy |
-552.8194 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024457 |
Orthogonalized Fragments: |
0.00051489869189 |
SCF: |
0.00076268558006 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
-8.93332498 |
quad-xy |
1.22053308 |
quad-xz |
-26.69349120 |
quad-yy |
-37.60800677 |
quad-yz |
17.79848781 |
quad-zz |
46.54133175 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Final Excitation Energies
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Timing
Factor |
|
Cpu |
299538.25 |
System |
353.02 |
Elapsed |
299691.83 |