JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-871.2891 |
eV |
Kinetic Energy |
934.6591 |
eV |
Coulomb (Steric+OrbInt) Energy |
-121.8350 |
eV |
XC Energy |
-919.7358 |
eV |
Solvation |
-4.9809 |
eV |
Dispersion Energy |
-22.7022 |
eV |
Total Bonding Energy |
-1005.8839 |
eV |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-55.95124362 |
-6.42893051 |
0.00000000 |
-78.69058652 |
-0.00000000 |
134.64183013 |
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)
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 |
177197.05 |
System |
648.08 |
Elapsed |
183268.52 |