Title: th@c82_ipr6
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/269
Program: ADF 2013
Author: Roser, Morales
Formula: C 82 Th 1
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 0
Multiplicity 1
Spin polarization : 0

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 0.17
System 0.12
Elapsed 0.34

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 0.74
System 0.26
Elapsed 1.06

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 0.11
Elapsed 0.51

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -876.5034 eV
Kinetic Energy 665.6731 eV
Coulomb (Steric+OrbInt) Energy 213.7250 eV
XC Energy -723.7715 eV
Total Bonding Energy -720.8768 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000445565695
Orthogonalized Fragments: 0.01121649619769
SCF: 0.00233222169837

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 -3.77951653
quad-xy -0.17448030
quad-xz -0.02947885
quad-yy 4.48711376
quad-yz 3.17373874
quad-zz -0.70759724

S**2

exact expectation value
Total S2 (S squared) 0.00000 0.00000

Timing

Factor
Cpu 21346.75
System 441.84
Elapsed 21876.89

Input file



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