JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.6005 |
eV |
Kinetic Energy |
220.0083 |
eV |
Coulomb (Steric+OrbInt) Energy |
20.3566 |
eV |
XC Energy |
-252.3556 |
eV |
Solvation |
-0.5390 |
eV |
Dispersion Energy |
-0.8962 |
eV |
Total Bonding Energy |
-268.0264 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000002789 |
Orthogonalized Fragments: |
0.00024670503782 |
SCF: |
0.00043662992220 |
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 |
0.91009354 |
quad-xy |
-6.39161470 |
quad-xz |
0.10227068 |
quad-yy |
35.64610650 |
quad-yz |
-0.84888271 |
quad-zz |
-36.55620003 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.06978 |
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 |
8308.40 |
System |
42.23 |
Elapsed |
8388.00 |