JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-17.3340 |
eV |
Kinetic Energy |
15.0924 |
eV |
Coulomb (Steric+OrbInt) Energy |
12.1948 |
eV |
XC Energy |
-30.1929 |
eV |
Dispersion Energy |
-0.0456 |
eV |
Total Bonding Energy |
-20.2854 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033980 |
Orthogonalized Fragments: |
0.00002242523669 |
SCF: |
0.00003007020172 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-2.21569162 |
0.00000000 |
0.00000000 |
-0.74412035 |
0.00000000 |
2.95981197 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
30.00000 |
30.67551 |
Timing
Factor |
|
Cpu |
16.39 |
System |
0.30 |
Elapsed |
17.54 |