JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-409.422374 |
eV |
Kinetic Energy |
587.334730 |
eV |
Coulomb (Steric+OrbInt) Energy |
-166.633546 |
eV |
XC Energy |
-626.971661 |
eV |
Dispersion Energy |
0.000000 |
eV |
Total Bonding Energy |
-615.692852 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000009842693 |
Orthogonalized Fragments: |
0.00231957926108 |
SCF: |
0.00228958833130 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
X |
Y |
Z |
Total |
0.00000192 |
0.00000359 |
-0.00000274 |
0.000005 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-22.06924945 |
-19.88539137 |
-32.01787090 |
9.93247691 |
-3.26162374 |
12.13677254 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000000 |
2.00693144 |
Timing
Factor |
|
Cpu |
20719.82388400 |
System |
56.48711600 |
Elapsed |
20777.80863214 |