Title: Sample title
Program: ADF 2010
Author: Test author
Formula: O 40 P 1 W 12
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : T(D)



Charge -3
Multiplicity 1

Solvation input

Division Level for Surface Triangles (NDIV) 5
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Type Value Units
Electrostatic Energy -414.5081 eV
Kinetic Energy 357.3223 eV
Coulomb (Steric+OrbInt) Energy -5.9367 eV
XC Energy -387.2488 eV
Solvation -11.0161 eV
Dispersion Energy -6.8610 eV
Total Bonding Energy -468.2485 eV
Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001530666219
Orthogonalized Fragments: 0.00379331053034
SCF: 0.00222454268648
AllHomo/Lumo range:

Orbital Energies, all Irreps

Multipole Derived Atomic Charges (a.u.)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000
Cpu 11853.86
System 1175.27
Ellapsed 13079.15