941 lines
60 KiB
Plaintext
941 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 0.50000000
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2 0.50000000
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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 0.037935 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 1.595942 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.749 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 | 13.3742209524 | -0.7575650439 | -0.0640074101 | 0.175783 | 2.000008 |
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| 2 | -0.6888279853 | -0.3810444144 | -0.0478737235 | 0.050323 | 2.000000 |
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| 3 | -0.7257782520 | -0.4838985254 | -0.0538521010 | 0.007286 | 2.000000 |
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| 4 | -0.7259887095 | -0.4792393803 | -0.0536406456 | 0.001220 | 2.000000 |
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| 5 | -0.7260038346 | -0.4810101275 | -0.0537356237 | 0.000152 | 2.000000 |
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| 6 | -0.7260041697 | -0.4813577651 | -0.0537548859 | 0.000020 | 2.000000 |
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| 7 | -0.7260041744 | -0.4813244285 | -0.0537532070 | 0.000002 | 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: -1.8211701245 au
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Kinetic energy: 1.0631629391 au
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Potential energy: -2.8843330636 au
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-------------------------------------------------
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Two-electron energy: 0.3808802358 au
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Coulomb energy: 0.9159578714 au
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Exchange energy: -0.4813244285 au
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Correlation energy: -0.0537532070 au
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-------------------------------------------------
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Electronic energy: -1.4402898887 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7260041744 au
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-------------------------------------------------
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KS HOMO energy: -16.519985 eV
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KS LUMO energy: -2.297446 eV
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KS HOMO-LUMO gap: 14.222538 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 -0.93796941 -0.46510160 -0.21523091 0.00000000 0.00000000
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2 -0.29176192 -0.22475664 -0.06754474 0.00000000 0.00000000
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3 -0.08198887 0.92465370 -0.16938721 0.00000000 0.00000000
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4 0.00163578 -1.27630578 0.57105836 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02006857
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6 0.00000000 0.00000000 0.00000000 -0.02006856 0.00000000
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7 -0.01760809 0.01473755 -0.00700073 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.05344067
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9 0.00000000 0.00000000 0.00000000 -0.05344067 0.00000000
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10 -0.02490913 0.08472048 -0.02706270 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.47732437
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12 0.00000000 0.00000000 0.00000000 -0.47732437 0.00000000
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13 -0.00501974 0.50697541 -0.18878344 0.00000000 0.00000000
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14 -0.00066030 -0.00002247 0.00543265 0.00000000 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 0.00374811
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17 -0.00066030 -0.00002247 0.00543264 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 -0.00374811 0.00000000
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19 -0.00393513 0.00727333 0.00351492 0.00000000 0.00000000
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20 0.00135369 -0.00334709 0.04581323 0.00000000 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 -0.01244172
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23 0.00135365 -0.00334732 0.04581331 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.01244171 0.00000000
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25 -0.00504794 0.01683618 0.01716481 0.00000000 0.00000000
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26 -0.93796750 0.46510506 -0.21522654 0.00000000 0.00000000
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27 -0.29176023 0.22475730 -0.06754127 0.00000000 0.00000000
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28 -0.08198844 -0.92465437 -0.16931449 0.00000000 0.00000000
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29 0.00163571 1.27630337 0.57106038 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.02006854
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31 0.00000000 0.00000000 0.00000000 -0.02006853 0.00000000
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32 0.01760816 0.01473739 0.00700085 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.05344010
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34 0.00000000 0.00000000 0.00000000 -0.05344010 0.00000000
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35 0.02490918 0.08471958 0.02706218 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.47731824
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37 0.00000000 0.00000000 0.00000000 -0.47731824 0.00000000
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38 0.00501983 0.50696989 0.18876933 0.00000000 0.00000000
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39 -0.00066029 0.00002243 0.00543259 0.00000000 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 -0.00374812
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42 -0.00066029 0.00002242 0.00543258 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00374812 0.00000000
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44 -0.00393514 -0.00727337 0.00351485 0.00000000 0.00000000
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45 0.00135369 0.00334669 0.04581182 0.00000000 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 0.01244163
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48 0.00135365 0.00334693 0.04581190 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00000000 -0.01244161 0.00000000
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50 -0.00504789 -0.01683638 0.01716398 0.00000000 0.00000000
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6 7 8 9 10
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1 -0.26818030 -0.51157513 0.00000000 0.00000000 -0.56781870
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2 0.29228164 -0.26167412 0.00000000 0.00000000 -0.92715110
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3 1.89203508 1.99589479 0.00000000 0.00000000 1.47661480
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4 5.44437833 -0.74691427 0.00000000 0.00000000 -0.19958799
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5 0.00000000 0.00000000 0.00000000 0.01036101 0.00000000
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6 0.00000000 0.00000000 -0.01036100 0.00000000 0.00000000
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7 0.01029054 -0.00007180 0.00000000 0.00000000 -0.00641208
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8 0.00000000 0.00000000 0.00000000 -0.31405539 0.00000000
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9 0.00000000 0.00000000 0.31405521 0.00000000 0.00000000
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10 0.18506953 -0.16180766 0.00000000 0.00000000 0.07458065
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11 0.00000000 0.00000000 0.00000002 -2.88267510 0.00000000
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12 0.00000000 0.00000000 2.88267468 0.00000002 0.00000000
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13 0.88909200 -1.24071729 0.00000000 0.00000000 2.02905514
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14 0.00517145 -0.02991294 0.00000000 0.00000000 -0.04104411
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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 0.00062744 0.00000000
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17 0.00517145 -0.02991296 0.00000000 0.00000000 -0.04104413
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18 0.00000000 0.00000000 -0.00062743 0.00000000 0.00000000
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19 0.01637521 -0.03812907 0.00000000 0.00000000 -0.05658361
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20 0.06950693 -0.23104161 0.00000000 0.00000000 -0.48860503
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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 -0.30946290 0.00000000
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23 0.06950684 -0.23104151 0.00000000 0.00000000 -0.48860481
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24 0.00000000 0.00000000 0.30946268 0.00000000 0.00000000
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25 0.15285424 -0.51270468 0.00000000 0.00000000 -0.18998064
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26 0.26818258 -0.51157073 0.00000000 0.00000000 -0.56782133
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27 -0.29228015 -0.26166957 0.00000000 0.00000000 -0.92716575
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28 -1.89203769 1.99602696 0.00000000 0.00000000 1.47615533
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29 -5.44437843 -0.74690705 0.00000000 0.00000000 -0.19961623
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30 0.00000000 0.00000000 0.00000000 -0.01036091 0.00000000
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31 0.00000000 0.00000000 0.01036090 0.00000000 0.00000000
|
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32 0.01029044 0.00007193 0.00000000 0.00000000 0.00641212
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33 0.00000000 0.00000000 -0.00000000 0.31405512 0.00000000
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34 0.00000000 0.00000000 -0.31405494 -0.00000000 0.00000000
|
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35 0.18506920 0.16180693 0.00000000 0.00000000 -0.07457303
|
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36 0.00000000 0.00000000 -0.00000002 2.88267662 0.00000000
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37 0.00000000 0.00000000 -2.88267620 -0.00000002 0.00000000
|
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38 0.88909218 1.24068574 0.00000000 0.00000000 -2.02894693
|
|
39 -0.00517139 -0.02991291 0.00000000 0.00000000 -0.04104399
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00062744 0.00000000
|
|
42 -0.00517139 -0.02991292 0.00000000 0.00000000 -0.04104401
|
|
43 0.00000000 0.00000000 -0.00062744 0.00000000 0.00000000
|
|
44 -0.01637513 -0.03812909 0.00000000 0.00000000 -0.05658383
|
|
45 -0.06950630 -0.23104211 0.00000000 0.00000000 -0.48860113
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 -0.30946372 0.00000000
|
|
48 -0.06950621 -0.23104201 0.00000000 0.00000000 -0.48860091
|
|
49 0.00000000 0.00000000 0.30946350 0.00000000 0.00000000
|
|
50 -0.15285437 -0.51270477 0.00000000 0.00000000 -0.18998084
|
|
11 12 13 14 15
|
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1 -0.55692377 -0.80232600 0.00000040 0.00000000 0.00000000
|
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2 -3.16727772 -2.20359180 0.00000036 0.00000000 0.00000000
|
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3 -55.16956020 87.03808397 -0.00000273 0.00000000 0.00000000
|
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4 -3.95506553 -0.38873141 0.00000037 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01846926
|
|
7 -0.00057446 0.04119677 -0.00000003 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.62993438
|
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10 -1.21774642 0.78858198 0.00000007 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.43032707
|
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13 -13.47959175 18.28862401 -0.00000024 0.00000000 0.00000000
|
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14 0.00540104 -0.07964346 0.02421528 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 -0.02796057 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00540104 -0.07964348 -0.02421508 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00398963
|
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19 -0.04642940 -0.02005783 0.00000012 0.00000000 0.00000000
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20 0.32309717 -1.98077501 -0.46764922 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.53999563 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.32309712 -1.98077472 0.46765110 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.16002104
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25 -0.40747450 -1.47052160 0.00000104 0.00000000 0.00000000
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26 0.55692253 0.80232773 0.00000040 0.00000000 0.00000000
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27 3.16727285 2.20359381 0.00000036 0.00000000 0.00000000
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28 55.16956423 -87.03808690 -0.00000282 0.00000000 0.00000000
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29 3.95506586 0.38873190 0.00000037 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01846955
|
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32 -0.00057451 0.04119667 0.00000003 0.00000000 0.00000000
|
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.62993560
|
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35 -1.21774810 0.78858187 -0.00000007 0.00000000 0.00000000
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.43031578
|
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38 -13.47960796 18.28862865 0.00000026 0.00000000 0.00000000
|
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39 -0.00540126 0.07964358 0.02421526 0.00000000 0.00000000
|
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40 0.00000000 0.00000000 0.00000000 -0.02796054 0.00000000
|
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.37377925 0.00000002 1.03170761 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25522107 -1.40271820
|
|
24 0.00000001 1.03170759 -0.00000002 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77635664 -0.89913341
|
|
26 0.00000000 0.00000000 0.00000000 3.95778552 -4.73506953
|
|
27 0.00000000 0.00000000 0.00000000 20.03521073 3.97858353
|
|
28 0.00000000 0.00000000 0.00000000 10.58678128 2.00661642
|
|
29 0.00000000 0.00000000 0.00000000 0.74890325 -0.16361368
|
|
30 0.69288922 0.00000001 0.61348732 0.00000000 0.00000000
|
|
31 0.00000003 0.61348731 -0.00000001 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.28263073 0.09590623
|
|
33 -0.47721855 -0.00000006 -3.28990409 0.00000000 0.00000000
|
|
34 -0.00000002 -3.28990404 0.00000006 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98317103 -0.65653080
|
|
36 0.11438096 -0.00000001 -0.76007416 0.00000000 0.00000000
|
|
37 0.00000000 -0.76007415 0.00000001 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87531216 -0.38798870
|
|
39 0.00000000 0.00000000 0.00000000 -0.00363466 -1.76779996
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.61389854 0.00000002 1.00007076 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00363465 -1.76779996
|
|
43 0.00000002 1.00007077 -0.00000002 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63475327 -1.28539049
|
|
45 0.00000000 0.00000000 0.00000000 -0.25522004 -1.40270325
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37379298 0.00000002 1.03170296 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25522006 -1.40270325
|
|
49 -0.00000001 1.03170295 -0.00000002 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77635857 -0.89912669
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.58231794 -5.99957662 14.51170853
|
|
2 0.00000000 0.00000000 -19.24198876 0.29008773 9.67652641
|
|
3 0.00000000 0.00000000 -31.58440701 0.34991939 -4.44493840
|
|
4 0.00000000 0.00000000 0.35801103 -0.04015050 0.65541365
|
|
5 0.00000020 1.11618642 0.00000000 0.00000000 0.00000000
|
|
6 -1.11618643 0.00000020 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.42078116 -0.19821536 3.00377641
|
|
8 -0.00000002 -0.08988544 0.00000000 0.00000000 0.00000000
|
|
9 0.08988546 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.38018281 1.13314979 6.07119911
|
|
11 -0.00000008 -0.47821598 0.00000000 0.00000000 0.00000000
|
|
12 0.47821599 -0.00000008 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.06570111 0.03456340 -0.26295973
|
|
14 0.00000000 0.00000000 1.77822430 -0.52125339 0.85080178
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000023 1.30810426 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77822429 -0.52125338 0.85080178
|
|
18 -1.30810425 0.00000023 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.60012420 1.20981159 3.61890935
|
|
20 0.00000000 0.00000000 3.30121474 -0.22629151 1.02720327
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000005 -0.30979031 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.30121476 -0.22629151 1.02720327
|
|
24 0.30979032 -0.00000005 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.34984811 0.10126461 1.86885094
|
|
26 0.00000000 0.00000000 -2.58233638 -5.99957688 -14.51170817
|
|
27 0.00000000 0.00000000 19.24200605 0.29010639 -9.67652621
|
|
28 0.00000000 0.00000000 31.58441542 0.34993877 4.44493852
|
|
29 0.00000000 0.00000000 -0.35801171 -0.04015025 -0.65541366
|
|
30 -0.00000020 -1.11618642 0.00000000 0.00000000 0.00000000
|
|
31 1.11618643 -0.00000020 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.42078095 0.19821593 3.00377646
|
|
33 0.00000002 0.08988549 0.00000000 0.00000000 0.00000000
|
|
34 -0.08988551 0.00000002 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.38018509 -1.13315844 6.07119903
|
|
36 0.00000008 0.47821595 0.00000000 0.00000000 0.00000000
|
|
37 -0.47821595 0.00000008 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.06570264 -0.03456760 -0.26295986
|
|
39 0.00000000 0.00000000 -1.77823187 -0.52125400 -0.85080187
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000023 1.30810459 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77823186 -0.52125400 -0.85080186
|
|
43 -1.30810457 0.00000023 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.60013004 1.20981242 -3.61890964
|
|
45 0.00000000 0.00000000 -3.30122062 -0.22629298 -1.02720339
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00000005 -0.30979041 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.30122064 -0.22629298 -1.02720339
|
|
49 0.30979041 -0.00000005 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.34985212 0.10126509 -1.86885091
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.60709825
|
|
2 -0.08442960
|
|
3 -0.03092548
|
|
4 0.02713683
|
|
5 0.02713699
|
|
6 0.02893766
|
|
7 0.12944766
|
|
8 0.16617996
|
|
9 0.16618005
|
|
10 0.19337579
|
|
11 0.23604601
|
|
12 0.34857384
|
|
13 0.54039864
|
|
14 0.54040408
|
|
15 0.57490681
|
|
16 0.57490689
|
|
17 0.58013708
|
|
18 0.65236764
|
|
19 0.65236776
|
|
20 0.72779440
|
|
21 0.78718787
|
|
22 0.82043259
|
|
23 0.82043585
|
|
24 0.83319658
|
|
25 0.83319672
|
|
26 0.98484931
|
|
27 1.44285272
|
|
28 1.57364594
|
|
29 1.57364604
|
|
30 1.97348842
|
|
31 2.43575267
|
|
32 2.59622734
|
|
33 2.98982913
|
|
34 2.98982917
|
|
35 3.05525679
|
|
36 3.05525927
|
|
37 3.67786048
|
|
38 3.86200837
|
|
39 3.86201029
|
|
40 3.86776076
|
|
41 3.86776080
|
|
42 3.96643392
|
|
43 3.96643400
|
|
44 4.59997821
|
|
45 4.98722254
|
|
46 5.14894445
|
|
47 5.14894448
|
|
48 5.17842790
|
|
49 5.38979511
|
|
50 9.29657924
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7260041744 au
|
|
GIC Ensemble energy: -0.6051385267 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3575284389 au
|
|
Kinetic energy state 2: 0.7687974393 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.9111706477 au
|
|
Potential energy state 2: -1.8574954795 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4485096097 au
|
|
Hartree energy state 2: 0.6254423890 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6751361766 au
|
|
Exchange energy state 2: -0.2875126805 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0618664502 au
|
|
Correlation energy state 2: -0.0459449245 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0658460794 au
|
|
c ensemble derivative state 1: -0.0034062751 au
|
|
xc ensemble derivative state 1: 0.0624398043 au
|
|
|
|
x ensemble derivative state 2: -0.0658460794 au
|
|
c ensemble derivative state 2: 0.0034062751 au
|
|
xc ensemble derivative state 2: -0.0624398043 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0654097073 au
|
|
Individual energy state 2: -0.1448673461 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9205423611 au
|
|
|
|
x energy contribution : 0.3876234961 au
|
|
c energy contribution : 0.0159215257 au
|
|
xc energy contribution : 0.4035450218 au
|
|
|
|
x ensemble derivative : -0.1316921589 au
|
|
c ensemble derivative : 0.0068125503 au
|
|
xc ensemble derivative : -0.1248796086 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 25.0492335369 eV
|
|
|
|
x energy contribution : 10.5477725819 eV
|
|
c energy contribution : 0.4332467814 eV
|
|
xc energy contribution : 10.9810193633 eV
|
|
|
|
x ensemble derivative : -3.5835261716 eV
|
|
c ensemble derivative : 0.1853789357 eV
|
|
xc ensemble derivative : -3.3981472359 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 122.187 seconds
|
|
|