GENERAL INFO

Title: /Ce2 Ce2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1686
Program: ADF 2013
Author: González Fabra, Joan
Formula: C 50 H 34 Ce 2 N 5 O 19
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -1
Multiplicity: 3
Spin polarization: 2

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.15
System 0.11
Elapsed 0.34

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.43
System 0.12
Elapsed 0.62

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.19
System 0.11
Elapsed 0.38

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.19
System 0.11
Elapsed 0.38

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.21
System 0.10
Elapsed 0.39

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -694.2560 eV
Kinetic Energy 625.5911 eV
Coulomb (Steric+OrbInt) Energy 29.7324 eV
XC Energy -715.1243 eV
Total Bonding Energy -754.0568 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00005512607522
Orthogonalized Fragments: 0.00684689938860
SCF: 0.04150798774467

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
666.56509600 92.29918999 247.24552494 407.81052115 -616.21107067 -1074.37561715

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.00580

Timing

Factor
Cpu 82243.31
System 2203.64
Elapsed 84907.54

Input file



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