944 lines
60 KiB
Plaintext
944 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.97500000
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2 0.02500000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.025295 seconds
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1
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2
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3
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4
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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 1.321634 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.414 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 16.9303485147 | -0.8448472403 | -0.1064128422 | 0.066438 | 2.000019 |
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| 2 | -1.1175927900 | -0.5350032639 | -0.0894828110 | 0.033155 | 2.000000 |
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| 3 | -1.1198901152 | -0.5471020415 | -0.0906061005 | 0.016455 | 2.000000 |
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| 4 | -1.1202991853 | -0.5507717516 | -0.0909714464 | 0.003083 | 2.000000 |
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| 5 | -1.1203217447 | -0.5525610654 | -0.0911290696 | 0.000098 | 2.000000 |
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| 6 | -1.1203230499 | -0.5526210007 | -0.0911365194 | 0.000097 | 2.000000 |
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| 7 | -1.1203238786 | -0.5526371327 | -0.0911391320 | 0.000066 | 2.000000 |
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| 8 | -1.1203250509 | -0.5526400022 | -0.0911407216 | 0.000043 | 2.000000 |
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| 9 | -1.1203260084 | -0.5526449727 | -0.0911421880 | 0.000027 | 2.000000 |
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| 10 | -1.1203262294 | -0.5526558945 | -0.0911435973 | 0.000010 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.4573908914 au
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Kinetic energy: 1.0996969745 au
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Potential energy: -3.5570878659 au
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-------------------------------------------------
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Two-electron energy: 0.6227789477 au
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Coulomb energy: 1.2665784396 au
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Exchange energy: -0.5526558945 au
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Correlation energy: -0.0911435973 au
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-------------------------------------------------
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Electronic energy: -1.8346119437 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1203262294 au
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-------------------------------------------------
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KS HOMO energy: -10.679988 eV
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KS LUMO energy: -0.112558 eV
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KS HOMO-LUMO gap: 10.567430 eV
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-------------------------------------------------
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-----------------------------------------
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Kohn-Sham orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.81448093 -0.23823503 0.12731165 -0.24109323 0.00000000
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2 0.27757928 -0.24087474 0.02773510 0.79123707 0.00000000
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3 0.12450644 0.16171126 0.56743336 5.95738862 0.00000000
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4 0.00448842 -3.46715840 -0.78281717 4.91145386 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01963445
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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7 0.01092824 0.00658743 0.00602054 0.01117444 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00026342
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.01115245 0.00848734 -0.00020046 0.35244355 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.50409283
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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13 0.00210335 0.13015493 0.03963648 2.12015450 0.00000000
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14 -0.00002270 -0.00122707 -0.01101366 0.00927737 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00189417
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17 -0.00002269 -0.00122707 -0.01101366 0.00927736 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00083766 -0.00141044 -0.01167895 0.02407156 0.00000000
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20 0.00533791 -0.03276562 -0.08479183 0.10048804 0.00000000
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00218010
|
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23 0.00533790 -0.03276558 -0.08479182 0.10048808 0.00000000
|
||
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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25 0.00456061 -0.04088373 -0.09927827 0.27317142 0.00000000
|
||
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26 0.81440416 0.23065653 0.14470471 0.23742279 0.00000000
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27 0.27732894 0.24066653 0.03778374 -0.79348116 0.00000000
|
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28 0.12725447 -0.19607891 0.45347834 -5.95087549 0.00000000
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29 0.00475469 3.51079986 -0.59656853 -4.90940726 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01957327
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||
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
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32 -0.01093106 0.00690991 -0.00546297 0.01120061 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00156054
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.01120252 0.00865240 0.00432785 0.35286071 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.51258895
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
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38 -0.00259063 0.13462292 -0.00440914 2.12278875 0.00000000
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39 -0.00002928 0.00196995 -0.01080218 -0.00943413 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00189623
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42 -0.00002928 0.00196996 -0.01080218 -0.00943413 0.00000000
|
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00083150 0.00221626 -0.01165267 -0.02426142 0.00000000
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45 0.00517800 0.03877558 -0.08081958 -0.10179311 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00073164
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48 0.00517799 0.03877554 -0.08081957 -0.10179315 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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50 0.00442603 0.04673770 -0.09671312 -0.27523254 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.54403677 0.00000000 0.00000000 0.60036551
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2 0.00000000 -0.24293188 0.00000000 0.00000000 1.00842216
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3 0.00000000 2.19745344 0.00000000 0.00000000 -1.42990396
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4 0.00000000 -0.66117355 0.00000000 0.00000000 0.23624221
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5 -0.00000000 0.00000000 -0.01370302 0.00000000 0.00000000
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6 -0.01963445 0.00000000 -0.00000000 -0.01370302 0.00000000
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7 0.00000000 0.00552670 0.00000000 0.00000000 0.00553811
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8 0.00000000 0.00000000 0.34097547 -0.00000001 0.00000000
|
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9 -0.00026343 0.00000000 0.00000001 0.34097551 0.00000000
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10 0.00000000 -0.17276810 0.00000000 0.00000000 -0.06946032
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11 -0.00000000 0.00000000 2.98163888 -0.00000007 0.00000000
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12 -0.50409281 0.00000000 0.00000007 2.98163896 0.00000000
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|
|
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43 0.00000000 0.00000000 0.00000002 -0.08583397 0.00000000
|
||
|
|
44 -0.00035608 0.12514118 0.00000000 0.00000000 -0.39277344
|
||
|
|
45 -3.89773107 0.16624969 0.00000000 0.00000000 1.96459109
|
||
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
47 0.00000000 0.00000000 1.83578751 0.00000034 0.00000000
|
||
|
|
48 -3.89773142 0.16624969 0.00000000 0.00000000 1.96459108
|
||
|
|
49 0.00000000 0.00000000 0.00000034 -1.83578751 0.00000000
|
||
|
|
50 -1.17914656 2.42685106 0.00000000 0.00000000 -1.95225797
|
||
|
|
31 32 33 34 35
|
||
|
|
1 6.69023874 5.58524735 0.00000000 0.00000000 0.00000008
|
||
|
|
2 -2.26110329 -20.39283069 0.00000000 0.00000000 -0.00000003
|
||
|
|
3 -2.48221066 -46.31859630 0.00000000 0.00000000 -0.00000004
|
||
|
|
4 0.20465843 0.45202832 0.00000000 0.00000000 0.00000000
|
||
|
|
5 0.00000000 0.00000000 -0.63331189 0.00000014 0.00000000
|
||
|
|
6 0.00000000 0.00000000 -0.00000014 -0.63331189 0.00000000
|
||
|
|
7 -0.02231867 -0.56852473 0.00000000 0.00000000 -0.00000000
|
||
|
|
8 0.00000000 0.00000000 0.45942145 -0.00000010 0.00000000
|
||
|
|
9 0.00000000 0.00000000 0.00000010 0.45942145 0.00000000
|
||
|
|
10 -0.40044434 -8.82049412 0.00000000 0.00000000 -0.00000000
|
||
|
|
11 0.00000000 0.00000000 -0.16001413 0.00000004 0.00000000
|
||
|
|
12 0.00000000 0.00000000 -0.00000004 -0.16001413 0.00000000
|
||
|
|
13 -0.72420204 -9.04120484 0.00000000 0.00000000 -0.00000001
|
||
|
|
14 0.57062636 0.69244232 0.00000000 0.00000000 0.59134716
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 0.00000000 0.00000000 -0.33111153 0.00000007 0.00000000
|
||
|
|
17 0.57062638 0.69244233 0.00000000 0.00000000 -0.59134715
|
||
|
|
18 0.00000000 0.00000000 -0.00000007 -0.33111153 0.00000000
|
||
|
|
19 0.91717981 -0.23475628 0.00000000 0.00000000 0.00000001
|
||
|
|
20 1.56995451 4.11117598 0.00000000 0.00000000 -0.21218603
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 0.00000000 0.00000000 0.15987236 -0.00000004 0.00000000
|
||
|
|
23 1.56995451 4.11117598 0.00000000 0.00000000 0.21218607
|
||
|
|
24 0.00000000 0.00000000 0.00000004 0.15987236 0.00000000
|
||
|
|
25 0.82235368 1.41203590 0.00000000 0.00000000 0.00000001
|
||
|
|
26 6.69238389 -5.58274940 0.00000000 0.00000000 0.00000007
|
||
|
|
27 -2.27054300 20.39202498 0.00000000 0.00000000 -0.00000002
|
||
|
|
28 -2.49122407 46.31752746 0.00000000 0.00000000 -0.00000001
|
||
|
|
29 0.20453596 -0.45197604 0.00000000 0.00000000 0.00000000
|
||
|
|
30 0.00000000 0.00000000 -0.63328895 0.00000014 0.00000000
|
||
|
|
31 0.00000000 0.00000000 -0.00000014 -0.63328894 0.00000000
|
||
|
|
32 0.02252790 -0.56850055 0.00000000 0.00000000 0.00000000
|
||
|
|
33 0.00000000 0.00000000 0.45950772 -0.00000010 0.00000000
|
||
|
|
34 0.00000000 0.00000000 0.00000010 0.45950772 0.00000000
|
||
|
|
35 0.40429749 -8.82039411 0.00000000 0.00000000 -0.00000000
|
||
|
|
36 0.00000000 0.00000000 -0.15981299 0.00000004 0.00000000
|
||
|
|
37 0.00000000 0.00000000 -0.00000004 -0.15981299 0.00000000
|
||
|
|
38 0.72597236 -9.04094543 0.00000000 0.00000000 0.00000000
|
||
|
|
39 0.57091361 -0.69225841 0.00000000 0.00000000 0.59130049
|
||
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
41 0.00000000 0.00000000 0.33110045 -0.00000007 0.00000000
|
||
|
|
42 0.57091362 -0.69225842 0.00000000 0.00000000 -0.59130048
|
||
|
|
43 0.00000000 0.00000000 0.00000007 0.33110045 0.00000000
|
||
|
|
44 0.91708781 0.23509794 0.00000000 0.00000000 0.00000001
|
||
|
|
45 1.57120774 -4.11053262 0.00000000 0.00000000 -0.21214528
|
||
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
47 0.00000000 0.00000000 -0.15993878 0.00000004 0.00000000
|
||
|
|
48 1.57120774 -4.11053262 0.00000000 0.00000000 0.21214531
|
||
|
|
49 0.00000000 0.00000000 -0.00000004 -0.15993878 0.00000000
|
||
|
|
50 0.82257094 -1.41163677 0.00000000 0.00000000 0.00000001
|
||
|
|
36 37 38 39 40
|
||
|
|
1 0.00000000 -0.16125272 -0.00000003 0.00000000 0.00000000
|
||
|
|
2 0.00000000 -1.79710556 0.00000015 0.00000000 0.00000000
|
||
|
|
3 0.00000000 -0.57601609 0.00000031 0.00000000 0.00000000
|
||
|
|
4 0.00000000 0.08021839 -0.00000000 0.00000000 0.00000000
|
||
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69186333
|
||
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000035
|
||
|
|
7 0.00000000 -1.00407678 0.00000000 0.00000000 0.00000000
|
||
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47290734
|
||
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024
|
||
|
|
10 0.00000000 2.15468561 0.00000006 0.00000000 0.00000000
|
||
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11169268
|
||
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000006
|
||
|
|
13 0.00000000 0.71984942 0.00000006 0.00000000 0.00000000
|
||
|
|
14 0.00000000 0.04141987 -0.81997184 0.00000000 0.00000000
|
||
|
|
15 0.68282888 0.00000000 0.00000000 0.94682193 0.00000000
|
||
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61471543
|
||
|
|
17 0.00000000 0.04141987 0.81997184 -0.00000000 0.00000000
|
||
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000031
|
||
|
|
19 0.00000000 0.52854194 0.00000000 0.00000000 0.00000000
|
||
|
|
20 0.00000000 0.10649106 0.45673057 -0.00000000 0.00000000
|
||
|
|
21 -0.24501137 0.00000000 -0.00000000 -0.52738716 0.00000000
|
||
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.36715792
|
||
|
|
23 0.00000000 0.10649106 -0.45673062 0.00000000 0.00000000
|
||
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000019
|
||
|
|
25 0.00000000 1.53093209 -0.00000001 0.00000000 0.00000000
|
||
|
|
26 0.00000000 -0.16124916 0.00000003 0.00000000 0.00000000
|
||
|
|
27 0.00000000 -1.79869615 -0.00000015 0.00000000 0.00000000
|
||
|
|
28 0.00000000 -0.57882797 -0.00000031 0.00000000 0.00000000
|
||
|
|
29 0.00000000 0.08014775 0.00000000 0.00000000 0.00000000
|
||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69137661
|
||
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000035
|
||
|
|
32 0.00000000 1.00406315 0.00000000 0.00000000 0.00000000
|
||
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47002583
|
||
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000024
|
||
|
|
35 0.00000000 -2.15397561 0.00000006 0.00000000 0.00000000
|
||
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11228912
|
||
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000006
|
||
|
|
38 0.00000000 -0.71916641 0.00000006 0.00000000 0.00000000
|
||
|
|
39 0.00000000 0.04142833 0.82000484 -0.00000000 0.00000000
|
||
|
|
40 0.68277499 0.00000000 -0.00000000 -0.94686003 0.00000000
|
||
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61376206
|
||
|
|
42 0.00000000 0.04142833 -0.82000483 0.00000000 0.00000000
|
||
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000031
|
||
|
|
44 0.00000000 0.52850252 -0.00000000 0.00000000 0.00000000
|
||
|
|
45 0.00000000 0.10656303 -0.45673806 0.00000000 0.00000000
|
||
|
|
46 -0.24496431 0.00000000 0.00000000 0.52739581 0.00000000
|
||
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.36803160
|
||
|
|
48 0.00000000 0.10656303 0.45673811 -0.00000000 0.00000000
|
||
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000019
|
||
|
|
50 0.00000000 1.53077183 0.00000001 0.00000000 0.00000000
|
||
|
|
41 42 43 44 45
|
||
|
|
1 0.00000000 0.00000000 0.00000000 -4.02514684 -4.88072908
|
||
|
|
2 0.00000000 0.00000000 0.00000000 -19.98817920 3.93846300
|
||
|
|
3 0.00000000 0.00000000 0.00000000 -10.52470549 1.96985323
|
||
|
|
4 0.00000000 0.00000000 0.00000000 -0.73472916 -0.16114007
|
||
|
|
5 -0.00000035 0.58254019 0.00000004 0.00000000 0.00000000
|
||
|
|
6 -0.69186334 -0.00000004 0.58254019 0.00000000 0.00000000
|
||
|
|
7 0.00000000 0.00000000 0.00000000 0.24909603 -0.10349180
|
||
|
|
8 0.00000024 -3.23916294 -0.00000025 0.00000000 0.00000000
|
||
|
|
9 0.47290735 0.00000025 -3.23916295 0.00000000 0.00000000
|
||
|
|
10 0.00000000 0.00000000 0.00000000 -9.96134580 0.69816400
|
||
|
|
11 -0.00000006 -0.72864565 -0.00000006 0.00000000 0.00000000
|
||
|
|
12 -0.11169268 0.00000006 -0.72864566 0.00000000 0.00000000
|
||
|
|
13 0.00000000 0.00000000 0.00000000 -2.85045575 0.37108129
|
||
|
|
14 0.00000000 0.00000000 0.00000000 0.01207681 -1.77985945
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 0.00000031 -1.03314953 -0.00000008 0.00000000 0.00000000
|
||
|
|
17 0.00000000 0.00000000 0.00000000 0.01207681 -1.77985945
|
||
|
|
18 0.61471543 0.00000008 -1.03314952 0.00000000 0.00000000
|
||
|
|
19 0.00000000 0.00000000 0.00000000 -1.66060594 -1.19830291
|
||
|
|
20 0.00000000 0.00000000 0.00000000 0.26632314 -1.37765454
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 -0.00000019 -1.00336250 -0.00000008 0.00000000 0.00000000
|
||
|
|
23 0.00000000 0.00000000 0.00000000 0.26632314 -1.37765454
|
||
|
|
24 -0.36715791 0.00000008 -1.00336250 0.00000000 0.00000000
|
||
|
|
25 0.00000000 0.00000000 0.00000000 -1.75228939 -0.87948946
|
||
|
|
26 0.00000000 0.00000000 0.00000000 4.02578615 -4.88044466
|
||
|
|
27 0.00000000 0.00000000 0.00000000 19.98798001 3.93987324
|
||
|
|
28 0.00000000 0.00000000 0.00000000 10.52463633 1.96794080
|
||
|
|
29 0.00000000 0.00000000 0.00000000 0.73473452 -0.16100536
|
||
|
|
30 -0.00000035 -0.58316301 -0.00000004 0.00000000 0.00000000
|
||
|
|
31 -0.69137661 0.00000004 -0.58316301 0.00000000 0.00000000
|
||
|
|
32 0.00000000 0.00000000 0.00000000 0.24909927 0.10351516
|
||
|
|
33 0.00000024 3.23959150 0.00000025 0.00000000 0.00000000
|
||
|
|
34 0.47002583 -0.00000025 3.23959151 0.00000000 0.00000000
|
||
|
|
35 0.00000000 0.00000000 0.00000000 -9.96121038 -0.69875147
|
||
|
|
36 -0.00000006 0.72854379 0.00000006 0.00000000 0.00000000
|
||
|
|
37 -0.11228912 -0.00000006 0.72854379 0.00000000 0.00000000
|
||
|
|
38 0.00000000 0.00000000 0.00000000 -2.85036315 -0.37076699
|
||
|
|
39 0.00000000 0.00000000 0.00000000 -0.01194857 -1.77989783
|
||
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
41 -0.00000031 -1.03369127 -0.00000008 0.00000000 0.00000000
|
||
|
|
42 0.00000000 0.00000000 0.00000000 -0.01194857 -1.77989783
|
||
|
|
43 -0.61376206 0.00000008 -1.03369127 0.00000000 0.00000000
|
||
|
|
44 0.00000000 0.00000000 0.00000000 1.66060961 -1.19823803
|
||
|
|
45 0.00000000 0.00000000 0.00000000 -0.26623964 -1.37755343
|
||
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
47 0.00000019 -1.00303144 -0.00000008 0.00000000 0.00000000
|
||
|
|
48 0.00000000 0.00000000 0.00000000 -0.26623964 -1.37755343
|
||
|
|
49 0.36803160 0.00000008 -1.00303144 0.00000000 0.00000000
|
||
|
|
50 0.00000000 0.00000000 0.00000000 1.75224909 -0.87930105
|
||
|
|
46 47 48 49 50
|
||
|
|
1 0.00000000 0.00000000 2.63942219 -5.75663195 14.45891844
|
||
|
|
2 0.00000000 0.00000000 -18.54971732 0.11490643 9.69955279
|
||
|
|
3 0.00000000 0.00000000 -30.63868186 0.25563153 -4.19252253
|
||
|
|
4 0.00000000 0.00000000 0.36026157 -0.03264629 0.64438005
|
||
|
|
5 1.13149661 0.00005167 0.00000000 0.00000000 0.00000000
|
||
|
|
6 0.00005167 -1.13149661 0.00000000 0.00000000 0.00000000
|
||
|
|
7 0.00000000 0.00000000 -0.37559967 -0.16899757 3.00974745
|
||
|
|
8 -0.14293436 -0.00000653 0.00000000 0.00000000 0.00000000
|
||
|
|
9 -0.00000653 0.14293436 0.00000000 0.00000000 0.00000000
|
||
|
|
10 0.00000000 0.00000000 -7.05223438 1.05913981 6.06024742
|
||
|
|
11 -0.48021549 -0.00002193 0.00000000 0.00000000 0.00000000
|
||
|
|
12 -0.00002193 0.48021549 0.00000000 0.00000000 0.00000000
|
||
|
|
13 0.00000000 0.00000000 -5.86912064 0.00728453 -0.22154414
|
||
|
|
14 0.00000000 0.00000000 1.77230814 -0.42863426 0.83198092
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 1.28181414 0.00005853 0.00000000 0.00000000 0.00000000
|
||
|
|
17 0.00000000 0.00000000 1.77230814 -0.42863426 0.83198092
|
||
|
|
18 0.00005853 -1.28181414 0.00000000 0.00000000 0.00000000
|
||
|
|
19 0.00000000 0.00000000 0.65901078 1.26207111 3.59600437
|
||
|
|
20 0.00000000 0.00000000 3.22706907 -0.15736058 0.99483806
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 -0.32063997 -0.00001464 0.00000000 0.00000000 0.00000000
|
||
|
|
23 0.00000000 0.00000000 3.22706907 -0.15736058 0.99483806
|
||
|
|
24 -0.00001464 0.32063997 0.00000000 0.00000000 0.00000000
|
||
|
|
25 0.00000000 0.00000000 1.35421914 0.12402122 1.83996148
|
||
|
|
26 0.00000000 0.00000000 -2.63906884 -5.75662837 -14.45879077
|
||
|
|
27 0.00000000 0.00000000 18.54951333 0.11577842 -9.69960971
|
||
|
|
28 0.00000000 0.00000000 30.63853318 0.25649543 4.19247455
|
||
|
|
29 0.00000000 0.00000000 -0.36026258 -0.03259019 -0.64437868
|
||
|
|
30 -1.13148926 -0.00005167 0.00000000 0.00000000 0.00000000
|
||
|
|
31 -0.00005167 1.13148925 0.00000000 0.00000000 0.00000000
|
||
|
|
32 0.00000000 0.00000000 -0.37560444 0.16905374 3.00975169
|
||
|
|
33 0.14293989 0.00000653 0.00000000 0.00000000 0.00000000
|
||
|
|
34 0.00000653 -0.14293989 0.00000000 0.00000000 0.00000000
|
||
|
|
35 0.00000000 0.00000000 -7.05221360 -1.05953956 6.06022688
|
||
|
|
36 0.48020982 0.00002193 0.00000000 0.00000000 0.00000000
|
||
|
|
37 0.00002193 -0.48020982 0.00000000 0.00000000 0.00000000
|
||
|
|
38 0.00000000 0.00000000 -5.86910461 -0.00750244 -0.22156551
|
||
|
|
39 0.00000000 0.00000000 -1.77223044 -0.42866165 -0.83196740
|
||
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
41 1.28183618 0.00005853 0.00000000 0.00000000 0.00000000
|
||
|
|
42 0.00000000 0.00000000 -1.77223044 -0.42866165 -0.83196740
|
||
|
|
43 0.00005853 -1.28183618 0.00000000 0.00000000 0.00000000
|
||
|
|
44 0.00000000 0.00000000 -0.65896134 1.26210898 -3.59601093
|
||
|
|
45 0.00000000 0.00000000 -3.22697478 -0.15739238 -0.99481883
|
||
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
47 -0.32064227 -0.00001464 0.00000000 0.00000000 0.00000000
|
||
|
|
48 0.00000000 0.00000000 -3.22697477 -0.15739238 -0.99481883
|
||
|
|
49 -0.00001464 0.32064227 0.00000000 0.00000000 0.00000000
|
||
|
|
50 0.00000000 0.00000000 -1.35413556 0.12407891 -1.83991076
|
||
|
|
|
||
|
|
---------------------------------------
|
||
|
|
Kohn-Sham orbital energies
|
||
|
|
---------------------------------------
|
||
|
|
1
|
||
|
|
1 -0.39248233
|
||
|
|
2 -0.00413644
|
||
|
|
3 0.00749716
|
||
|
|
4 0.08157931
|
||
|
|
5 0.09588099
|
||
|
|
6 0.09588103
|
||
|
|
7 0.18897394
|
||
|
|
8 0.22223383
|
||
|
|
9 0.22223384
|
||
|
|
10 0.24067196
|
||
|
|
11 0.30618595
|
||
|
|
12 0.41508368
|
||
|
|
13 0.61755021
|
||
|
|
14 0.61755022
|
||
|
|
15 0.67107709
|
||
|
|
16 0.70524311
|
||
|
|
17 0.70524312
|
||
|
|
18 0.73434604
|
||
|
|
19 0.73434607
|
||
|
|
20 0.81300916
|
||
|
|
21 0.88558553
|
||
|
|
22 0.89789914
|
||
|
|
23 0.89789922
|
||
|
|
24 0.90944055
|
||
|
|
25 0.90944058
|
||
|
|
26 1.07527892
|
||
|
|
27 1.57315576
|
||
|
|
28 1.69667831
|
||
|
|
29 1.69667832
|
||
|
|
30 2.08737814
|
||
|
|
31 2.58448390
|
||
|
|
32 2.74879366
|
||
|
|
33 3.21867631
|
||
|
|
34 3.21867631
|
||
|
|
35 3.24227528
|
||
|
|
36 3.24227644
|
||
|
|
37 3.87844448
|
||
|
|
38 4.03766328
|
||
|
|
39 4.03766535
|
||
|
|
40 4.04736761
|
||
|
|
41 4.04736761
|
||
|
|
42 4.13196611
|
||
|
|
43 4.13196613
|
||
|
|
44 4.77353120
|
||
|
|
45 5.15470841
|
||
|
|
46 5.35821855
|
||
|
|
47 5.35821855
|
||
|
|
48 5.36476602
|
||
|
|
49 5.60067440
|
||
|
|
50 9.50578358
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Ensemble energy: -1.1203262294 au
|
||
|
|
GIC Ensemble energy: -1.1035834855 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Kinetic energy state 1: 1.1204810793 au
|
||
|
|
Kinetic energy state 2: 0.2891168857 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Potential energy state 1: -3.6207739014 au
|
||
|
|
Potential energy state 2: -1.0733324803 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Hartree energy state 1: 1.3068325646 au
|
||
|
|
Hartree energy state 2: 0.3665134351 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.5674141066 au
|
||
|
|
Exchange energy state 2: 0.0229143759 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0927264370 au
|
||
|
|
Correlation energy state 2: -0.0295489664 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0043448871 au
|
||
|
|
c ensemble derivative state 1: -0.0002203732 au
|
||
|
|
xc ensemble derivative state 1: 0.0041245139 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: -0.1694505958 au
|
||
|
|
c ensemble derivative state 2: 0.0085945534 au
|
||
|
|
xc ensemble derivative state 2: -0.1608560424 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.1351905729 au
|
||
|
|
Individual energy state 2: 0.1290929218 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 1.2642834947 au
|
||
|
|
|
||
|
|
x energy contribution : 0.5903284824 au
|
||
|
|
c energy contribution : 0.0631774706 au
|
||
|
|
xc energy contribution : 0.6535059530 au
|
||
|
|
|
||
|
|
x ensemble derivative : -0.1737954829 au
|
||
|
|
c ensemble derivative : 0.0088149266 au
|
||
|
|
xc ensemble derivative : -0.1649805564 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 34.4029062138 eV
|
||
|
|
|
||
|
|
x energy contribution : 16.0636562141 eV
|
||
|
|
c energy contribution : 1.7191465397 eV
|
||
|
|
xc energy contribution : 17.7828027538 eV
|
||
|
|
|
||
|
|
x ensemble derivative : -4.7292159738 eV
|
||
|
|
c ensemble derivative : 0.2398663692 eV
|
||
|
|
xc ensemble derivative : -4.4893496047 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 113.429 seconds
|
||
|
|
|