JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.9794 |
eV |
Kinetic Energy |
250.5904 |
eV |
Coulomb (Steric+OrbInt) Energy |
-17.9898 |
eV |
XC Energy |
-263.2034 |
eV |
Solvation |
-2.0973 |
eV |
Dispersion Energy |
-1.1254 |
eV |
Total Bonding Energy |
-288.8050 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012749 |
Orthogonalized Fragments: |
0.00026460753504 |
SCF: |
0.00039276654898 |
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 |
-3.46710852 |
quad-xy |
-7.63617695 |
quad-xz |
7.52811563 |
quad-yy |
35.44582310 |
quad-yz |
5.02022412 |
quad-zz |
-31.97871457 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
1.00507 |
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 |
21861.85 |
System |
185.11 |
Elapsed |
22165.41 |