JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-419.2801 |
eV |
Kinetic Energy |
474.4577 |
eV |
Coulomb (Steric+OrbInt) Energy |
-98.7157 |
eV |
XC Energy |
-506.9404 |
eV |
Solvation |
-1.3517 |
eV |
Dispersion Energy |
-3.5543 |
eV |
Total Bonding Energy |
-555.3844 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024278 |
Orthogonalized Fragments: |
0.00036857479587 |
SCF: |
0.00053530152028 |
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 |
56.46975774 |
quad-xy |
264.40692917 |
quad-xz |
133.21116195 |
quad-yy |
74.57065273 |
quad-yz |
171.12191277 |
quad-zz |
-131.04041047 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.74940 |
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 |
50033.12 |
System |
588.03 |
Elapsed |
50834.88 |