Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: Mo12O40P
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
Core Treatment : Frozen Orbital(s)
Symmetry : T(D)


Atomic coordinates [Å]


Charge: -3
Multiplicity: 1

Solvation input

Solvent name: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
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-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 1800.148987
COSMO surface volume: 5113.562166

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -12.774001 eV
Kinetic Energy 15.303906 eV
Coulomb (Steric+OrbInt) Energy -6.265898 eV
XC Energy -12.151474 eV
Solvation -0.379559 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -16.267026 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000094128
Orthogonalized Fragments: 0.00039566902184
SCF: 0.00016283870703

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 0.000000
quad-xy 0.000000
quad-xz -0.000000
quad-yy 0.000000
quad-yz 0.000000
quad-zz -0.000000

Final Excitation Energies

Symmetry T2
Excitation energies E in a.u. , oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)


Cpu 3665.821099
System 20.881305
Elapsed 3718.689400

Input file

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