Estructura De Átomos Y Moleculas - Datos

HyperChem log start -- Mon Aug 30 20:24:52 2010.
Single Point, AbInitio, molecule = (untitled).
Convergence limit = 0.0000000 Iteration limit = 50
Accelerate convergence = YES
The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian.
Shell Types: S, S=P.
UHF Calculation:

Doublet state calculation
Number of electrons = 3
in which
Number of Alpha Electrons= 2
Number of Beta Electrons = 1
Charge on the System = 0
Total Orbitals (Basis Functions) = 9
Primitive Gaussians = 15

Starting HyperGauss calculation with 9 basis functions and 15 primitive Gaussians.

2-electron Integral buffers will be 32000 words (double precision) long.
Two electron integrals will use a cutoff of 1.00000e-010
Regular integral format is used.
Computing theone-electron integrals ...
Computing 2e integrals (s and p orbitals only): done 0%.
Computing 2e integrals (s and p orbitals only): done 10%.
Computing 2e integrals (s and p orbitals only): done 20%.
Computing 2e integrals (s and p orbitals only): done 30%.
Computing 2e integrals (s and p orbitals only): done 40%.
Computing 2e integrals (s and p orbitals only): done 50%.
Computing 2e integrals (sand p orbitals only): done 60%.
Computing 2e integrals (s and p orbitals only): done 70%.
Computing 2e integrals (s and p orbitals only): done 80%.
Computing 2e integrals (s and p orbitals only): done 90%.
213 integrals have been produced.
Computing the initial guess of the MO coefficients ...
Iteration = 1 Difference = 1.0385901709
Iteration = 2 Difference = 0.2240412901
Iteration = 3Difference = 0.0256928079
Iteration = 4 Difference = 0.0000062215
Iteration = 5 Difference = 0.0000000015
Energy=-4631.969725 kcal/mol Symmetry=

ENERGIES AND GRADIENT
Total Energy = -4631.9697251 (kcal/mol)
Total Energy = -7.381512701 (a.u.)
Electronic Kinetic Energy = 4625.2563646 (kcal/mol)
Electronic Kinetic Energy= 7.370814282 (a.u.)
The Virial (-V/T) = 2.0015
eK, ee and eN Energy = -4631.9697251 (kcal/mol)
Nuclear Repulsion Energy = 0.0000000 (kcal/mol)

MOLECULAR POINT GROUP

EIGENVALUES(eV)
Alpha Orbitals:
Symmetry: 1 ? 2 ? 3 ? 4 ? 5 ?
Eigenvalue: -66.954055 -5.290764 0.7194200.719420 0.719420
Symmetry: 6 ?
Eigenvalue: 4.594532 5.371737 5.371738 5.371740
Beta Orbitals:
Symmetry: 1 ? 2 ? 3 ? 4 ? 5 ?
Eigenvalue: -66.501109 0.588366 1.560451 1.560451 1.560451
Symmetry: 6 ?
Eigenvalue: 5.938685 6.217296 6.217298 6.217300

ATOMIC ORBITAL ELECTRON POPULATIONSAlpha Orbitals:
Li 1 S Li 1 S Li 1 Px Li 1 Py Li 1 Pz
0.996536 0.344786 0.000000 0.000000 0.000000
Li 1 S Li 1 Px Li 1 Py Li 1 Pz
0.658678 0.000000 0.000000 0.000000
Beta Orbitals:
Li 1 S Li 1 S Li 1 Px Li 1 Py Li 1 Pz
0.989600 0.014620 0.000000 0.000000 0.000000
Li1 S Li 1 Px Li 1 Py Li 1 Pz
-0.004220 0.000000 0.000000 0.000000

NET CHARGES AND COORDINATES
Atom Z Charge Coordinates(Angstrom) Mass
(Mulliken) x y z
1 3 0.000000 -0.56928839 0.13857678 0.00000000 6.93900

Net Charge (Electrons):0.0000

Dipole Moment (Debye):
X: 0.0000 Y: -0.0000 Z: -0.0000 Ttl: 0.0000

Quadrupole Moment (Debye-Ang):
XX: -8.8102 YY: -8.8102 ZZ: -8.8102
XY: 0.0000 XZ: 0.0000 YZ: -0.0000

Octapole Moment (Debye-Ang^2):
XXX: 15.0466 YYY: -3.6627 ZZZ: -0.0000
XYY: 5.0155...