Title: Sample title
Program: ADF 2009
Author: Test author
Formula: O 40 P 1 W 12
Calculation type: Single point (Solvation)
Method(s): DFT ( B3LYP == Not Default == )
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : T(D)

ATOM INFO

MOLECULAR INFO

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

Orbital Energies, all Irreps

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000
Factor
Cpu 0.15
System 0.06
Ellapsed 0.39

JOB | SCF Converged

Orbital Energies, all Irreps

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000
Factor
Cpu 0.17
System 0.04
Ellapsed 0.22

JOB | SCF Converged

Orbital Energies, all Irreps

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000
Factor
Cpu 2.30
System 0.05
Ellapsed 2.37

JOB | SCF Converged

Type Value Units
Electrostatic Energy -460.2424 eV
Kinetic Energy 486.1171 eV
Coulomb (Steric+OrbInt) Energy -43.6989 eV
XC Energy -531.4156 eV
Solvation -10.8524 eV
Total Bonding Energy -560.0921 eV
Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00006282407206
Orthogonalized Fragments: 0.00344447445832
SCF: 0.00262270996561
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
Factor
Cpu 19401.28
System 3147.20
Ellapsed 22587.81