JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-485.7931 |
eV |
Kinetic Energy |
481.9690 |
eV |
Coulomb (Steric+OrbInt) Energy |
-36.0130 |
eV |
XC Energy |
-505.0813 |
eV |
Solvation |
-5.2986 |
eV |
Dispersion Energy |
-2.8465 |
eV |
Total Bonding Energy |
-553.0635 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024457 |
Orthogonalized Fragments: |
0.00050979881031 |
SCF: |
0.00076524160310 |
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 |
37.81434510 |
quad-xy |
44.31668728 |
quad-xz |
2.04335854 |
quad-yy |
-76.79280876 |
quad-yz |
-21.07817729 |
quad-zz |
38.97846366 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.93961 |
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 |
97894.52 |
System |
259.56 |
Elapsed |
98202.29 |