Title: /Yb2 Yb2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1693
Program: ADF 2013
Author: González Fabra, Joan
Formula: C 50 H 34 N 5 O 19 Yb 2
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

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.15
System 0.11
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.19
System 0.11
Elapsed 0.89

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.18
System 0.11
Elapsed 0.40

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.20
System 0.11
Elapsed 0.39

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.39
System 0.12
Elapsed 0.65

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -687.8099 eV
Kinetic Energy 615.1418 eV
Coulomb (Steric+OrbInt) Energy 29.0808 eV
XC Energy -698.9877 eV
Total Bonding Energy -742.5750 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00033037119463
Orthogonalized Fragments: 0.00685398222812
SCF: 0.00198209370540

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 202.77520862
quad-xy -191.54040525
quad-xz -44.26797895
quad-yy -340.78905032
quad-yz -15.67891530
quad-zz 138.01384171

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.00210

Timing

Factor
Cpu 134148.85
System 728.78
Elapsed 135397.25

Input file



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