JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-486.3309 |
eV |
Kinetic Energy |
482.2001 |
eV |
Coulomb (Steric+OrbInt) Energy |
-35.9054 |
eV |
XC Energy |
-505.1811 |
eV |
Solvation |
-5.2462 |
eV |
Dispersion Energy |
-2.6843 |
eV |
Total Bonding Energy |
-553.1478 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024454 |
Orthogonalized Fragments: |
0.00050946464814 |
SCF: |
0.00076484278605 |
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 |
15.15684059 |
quad-xy |
-9.26918303 |
quad-xz |
102.52233110 |
quad-yy |
-54.95669730 |
quad-yz |
33.60507210 |
quad-zz |
39.79985671 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.98468 |
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 |
140256.55 |
System |
232.22 |
Elapsed |
140448.30 |