JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-595.7952 |
eV |
Kinetic Energy |
703.6204 |
eV |
Coulomb (Steric+OrbInt) Energy |
-126.6285 |
eV |
XC Energy |
-747.3121 |
eV |
Total Bonding Energy |
-766.1154 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000185647269 |
Orthogonalized Fragments: |
0.00007475413522 |
SCF: |
0.00003404717603 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-34.51768660 |
31.43287497 |
19.08460985 |
26.56403547 |
-55.69597860 |
7.95365114 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
24.75000 |
24.75880 |