942 lines
60 KiB
Plaintext
942 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 0.80000000
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2 0.20000000
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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 0.014349 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 0.807252 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.437 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: RVWN5 *
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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 | 14.4731373391 | -0.6931945125 | -0.0963377105 | 0.128379 | 2.000018 |
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| 2 | -1.0013371390 | -0.5042458100 | -0.0845432743 | 0.031429 | 2.000000 |
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| 3 | -1.0039543721 | -0.5219264464 | -0.0865875147 | 0.005012 | 2.000000 |
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| 4 | -1.0040441357 | -0.5160726935 | -0.0860301166 | 0.002052 | 2.000000 |
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| 5 | -1.0040537790 | -0.5174306244 | -0.0861577016 | 0.000113 | 2.000000 |
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| 6 | -1.0040539033 | -0.5174663629 | -0.0861612629 | 0.000016 | 2.000000 |
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| 7 | -1.0040539246 | -0.5174635870 | -0.0861610738 | 0.000017 | 2.000000 |
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| 8 | -1.0040539289 | -0.5174630674 | -0.0861610392 | 0.000000 | 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: -2.2098551423 au
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Kinetic energy: 1.0734448997 au
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Potential energy: -3.2833000420 au
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-------------------------------------------------
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Two-electron energy: 0.4915154992 au
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Coulomb energy: 1.0951396058 au
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Exchange energy: -0.5174630674 au
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Correlation energy: -0.0861610392 au
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-------------------------------------------------
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Electronic energy: -1.7183396432 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0040539289 au
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-------------------------------------------------
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KS HOMO energy: -13.443572 eV
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KS LUMO energy: -1.238209 eV
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KS HOMO-LUMO gap: 12.205363 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 -0.86706008 -0.32207786 0.16583373 0.26371027 0.00000000
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2 -0.28775007 -0.16977105 0.03176659 -0.51420550 0.00000000
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3 -0.10186751 1.74699235 0.35843269 -3.69098745 0.00000000
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4 -0.00089549 -2.43866499 -0.63555527 -5.29076200 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934990
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000196
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7 -0.01324386 0.01018951 0.00567183 -0.01085179 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02500172
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000253
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10 -0.01868569 0.06541607 0.01530607 -0.25362084 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49461867
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00005003
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13 -0.00166091 0.61808185 0.14876958 -1.48295611 0.00000000
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14 -0.00026936 -0.00050758 -0.00851484 -0.00780427 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 -0.00272962
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17 -0.00026936 -0.00050758 -0.00851484 -0.00780427 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000028
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19 -0.00216663 0.00297202 -0.00844530 -0.01976824 0.00000000
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20 -0.00318776 -0.02265713 -0.07161285 -0.09945807 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 0.00693984
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23 -0.00318776 -0.02265713 -0.07161285 -0.09945807 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000070
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25 -0.00605278 -0.00363483 -0.05129756 -0.21842960 0.00000000
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26 -0.86706019 0.32207975 0.16582468 -0.26371362 0.00000000
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27 -0.28775096 0.16977097 0.03176967 0.51420361 0.00000000
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28 -0.10186076 -1.74698481 0.35869228 3.69099268 0.00000000
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29 -0.00089531 2.43865363 -0.63554623 5.29076535 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934998
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000196
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32 0.01324386 0.01018945 -0.00567221 -0.01085176 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02500006
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000253
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35 0.01868573 0.06541590 -0.01531283 -0.25362031 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49460814
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00005003
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38 0.00165949 0.61808093 -0.14883564 -1.48295271 0.00000000
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39 -0.00026936 0.00050745 -0.00851506 0.00780418 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 0.00272961
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42 -0.00026936 0.00050745 -0.00851506 0.00780418 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000028
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44 -0.00216664 -0.00297216 -0.00844512 0.01976811 0.00000000
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45 -0.00318796 0.02265590 -0.07161728 0.09945725 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 -0.00694179
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48 -0.00318796 0.02265590 -0.07161728 0.09945725 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000070
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50 -0.00605302 0.00363415 -0.05129844 0.21842751 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50684673 0.00000000 0.00000000 -0.60776557
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2 0.00000000 0.21810192 0.00000000 0.00000000 -0.98068940
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3 0.00000000 -1.98666847 0.00000000 0.00000000 1.65678044
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4 0.00000000 0.69813746 0.00000000 0.00000000 -0.23052391
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5 0.00000196 0.00000000 0.01250541 0.00000021 0.00000000
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6 0.01934990 0.00000000 0.00000021 -0.01250541 0.00000000
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7 0.00000000 -0.00327575 0.00000000 0.00000000 -0.00609210
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8 0.00000253 0.00000000 -0.33279674 -0.00000557 0.00000000
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9 0.02500172 0.00000000 -0.00000557 0.33279674 0.00000000
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10 0.00000000 0.17069018 0.00000000 0.00000000 0.06907406
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11 0.00005003 0.00000000 -2.95040577 -0.00004940 0.00000000
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12 0.49461867 0.00000000 -0.00004940 2.95040577 0.00000000
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13 0.00000000 1.42146178 0.00000000 0.00000000 1.97951315
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14 0.00000000 0.03065872 0.00000000 0.00000000 -0.04551892
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000028 0.00000000 0.00039298 0.00000001 0.00000000
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17 0.00000000 0.03065872 0.00000000 0.00000000 -0.04551892
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18 0.00272962 0.00000000 0.00000001 -0.00039298 0.00000000
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19 0.00000000 0.03709303 0.00000000 0.00000000 -0.06035812
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20 0.00000000 0.22446639 0.00000000 0.00000000 -0.53349857
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00000070 0.00000000 -0.34142363 -0.00000572 0.00000000
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23 0.00000000 0.22446639 0.00000000 0.00000000 -0.53349857
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24 -0.00693984 0.00000000 -0.00000572 0.34142363 0.00000000
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25 0.00000000 0.56185066 0.00000000 0.00000000 -0.22673675
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26 0.00000000 0.50684575 0.00000000 0.00000000 -0.60776401
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27 0.00000000 0.21808725 0.00000000 0.00000000 -0.98068976
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28 0.00000000 -1.98684073 0.00000000 0.00000000 1.65645538
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29 0.00000000 0.69814569 0.00000000 0.00000000 -0.23053508
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30 0.00000196 0.00000000 -0.01250544 -0.00000021 0.00000000
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31 0.01934998 0.00000000 -0.00000021 0.01250544 0.00000000
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32 0.00000000 0.00327581 0.00000000 0.00000000 0.00609223
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33 0.00000253 0.00000000 0.33279756 0.00000557 0.00000000
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34 0.02500006 0.00000000 0.00000557 -0.33279756 0.00000000
|
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35 0.00000000 -0.17068393 0.00000000 0.00000000 -0.06906949
|
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36 0.00005003 0.00000000 2.95040680 0.00004940 0.00000000
|
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37 0.49460814 0.00000000 0.00004940 -2.95040680 0.00000000
|
|
38 0.00000000 -1.42142193 0.00000000 0.00000000 -1.97944110
|
|
39 0.00000000 0.03065888 0.00000000 0.00000000 -0.04551871
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00000028 0.00000000 0.00039298 0.00000001 0.00000000
|
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42 0.00000000 0.03065888 0.00000000 0.00000000 -0.04551871
|
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43 -0.00272961 0.00000000 0.00000001 -0.00039298 0.00000000
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44 0.00000000 0.03709286 0.00000000 0.00000000 -0.06035817
|
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45 0.00000000 0.22446881 0.00000000 0.00000000 -0.53349248
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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47 0.00000070 0.00000000 -0.34142343 -0.00000572 0.00000000
|
|
48 0.00000000 0.22446881 0.00000000 0.00000000 -0.53349248
|
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49 0.00694179 0.00000000 -0.00000572 0.34142343 0.00000000
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50 0.00000000 0.56184935 0.00000000 0.00000000 -0.22673386
|
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11 12 13 14 15
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1 0.46415548 0.86512761 0.00000000 0.00000000 0.06512192
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2 3.14447345 2.63352177 -0.00000000 0.00000000 -0.66320825
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3 65.79235596 -80.73987369 -0.00000000 0.00000000 -2.10486098
|
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4 3.61419340 0.72425991 0.00000000 0.00000000 0.37433539
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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7 0.00616362 -0.04154484 0.00000000 0.00000000 -0.06834908
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 1.38402508 -0.65727449 0.00000000 0.00000000 0.36191623
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 15.69274350 -16.71795030 -0.00000000 0.00000000 1.77958158
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14 -0.01468716 0.08276251 -0.02804504 -0.00000000 0.06532140
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15 0.00000000 0.00000000 -0.00000000 0.03238359 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01468716 0.08276251 0.02804504 0.00000000 0.06532140
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05005809 0.02977611 0.00000000 0.00000000 0.07961586
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20 -0.54147744 2.01878749 0.46904930 0.00000001 0.35802354
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21 0.00000000 0.00000000 0.00000001 -0.54161147 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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23 -0.54147744 2.01878749 -0.46904930 -0.00000001 0.35802354
|
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.29921866 1.58114598 0.00000000 0.00000000 1.89817400
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26 -0.46415533 -0.86512770 0.00000000 0.00000000 0.06512108
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27 -3.14447295 -2.63352391 0.00000000 0.00000000 -0.66320415
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28 -65.79235404 80.73987273 0.00000000 0.00000000 -2.10483247
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29 -3.61419520 -0.72425921 0.00000000 0.00000000 0.37433884
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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 0.00000000
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32 0.00616365 -0.04154478 0.00000000 0.00000000 0.06834903
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 1.38402500 -0.65727474 -0.00000000 0.00000000 -0.36191721
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
13 0.00000000 0.00000000 0.00000000 -2.86431409 0.37862003
|
|
14 0.00000000 0.00000000 0.00000000 0.01080643 -1.77634767
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.61405637 0.00004973 1.01949429 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01080643 -1.77634766
|
|
18 -0.00001859 1.01949429 -0.00004973 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64879550 -1.23445148
|
|
20 0.00000000 0.00000000 0.00000000 0.26494779 -1.38977309
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.37041985 0.00004951 1.01482189 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26494779 -1.38977309
|
|
24 0.00001122 1.01482189 -0.00004951 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76011703 -0.88852270
|
|
26 0.00000000 0.00000000 0.00000000 3.99322326 -4.83077968
|
|
27 0.00000000 0.00000000 0.00000000 20.02769333 3.95886258
|
|
28 0.00000000 0.00000000 0.00000000 10.57108089 1.98723312
|
|
29 0.00000000 0.00000000 0.00000000 0.74057310 -0.16235127
|
|
30 0.69226509 0.00002906 0.59578112 0.00000000 0.00000000
|
|
31 0.00002096 0.59578112 -0.00002906 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26281318 0.10037379
|
|
33 -0.47401564 -0.00015906 -3.26055251 0.00000000 0.00000000
|
|
34 -0.00001435 -3.26055251 0.00015906 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97765003 -0.68217765
|
|
36 0.11309297 -0.00003617 -0.74136539 0.00000000 0.00000000
|
|
37 0.00000342 -0.74136539 0.00003617 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86431405 -0.37862258
|
|
39 0.00000000 0.00000000 0.00000000 -0.01080653 -1.77634805
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.61405871 0.00004973 1.01949298 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01080653 -1.77634805
|
|
43 0.00001859 1.01949298 -0.00004973 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64879562 -1.23445162
|
|
45 0.00000000 0.00000000 0.00000000 -0.26494787 -1.38977412
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37041764 0.00004951 1.01482267 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26494787 -1.38977412
|
|
49 -0.00001122 1.01482267 -0.00004951 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76011683 -0.88852315
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62277929 -5.85348645 14.48208294
|
|
2 0.00000000 0.00000000 -18.82757192 0.18406464 9.68637962
|
|
3 0.00000000 0.00000000 -31.03422918 0.29307605 -4.30458078
|
|
4 0.00000000 0.00000000 0.36019462 -0.03559807 0.64916214
|
|
5 0.00008737 1.12519440 0.00000000 0.00000000 0.00000000
|
|
6 -1.12519440 0.00008737 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39507497 -0.18099326 3.00725626
|
|
8 -0.00000945 -0.12166039 0.00000000 0.00000000 0.00000000
|
|
9 0.12166039 -0.00000945 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.18228826 1.08922152 6.06332500
|
|
11 -0.00003724 -0.47962941 0.00000000 0.00000000 0.00000000
|
|
12 0.47962941 -0.00003724 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.95054355 0.01822851 -0.24023024
|
|
14 0.00000000 0.00000000 1.77514634 -0.46557069 0.83987738
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00010040 1.29295082 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77514634 -0.46557069 0.83987738
|
|
18 -1.29295082 0.00010040 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63652791 1.24220618 3.60568365
|
|
20 0.00000000 0.00000000 3.25918733 -0.18456582 1.00885460
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00002458 -0.31649103 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25918733 -0.18456582 1.00885460
|
|
24 0.31649103 -0.00002458 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35453991 0.11525291 1.85188692
|
|
26 0.00000000 0.00000000 -2.62277933 -5.85348610 -14.48208324
|
|
27 0.00000000 0.00000000 18.82757120 0.18405986 -9.68637961
|
|
28 0.00000000 0.00000000 31.03422891 0.29307077 4.30458083
|
|
29 0.00000000 0.00000000 -0.36019458 -0.03559811 -0.64916214
|
|
30 -0.00008737 -1.12519445 0.00000000 0.00000000 0.00000000
|
|
31 1.12519445 -0.00008737 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39507493 0.18099310 3.00725627
|
|
33 0.00000945 0.12166039 0.00000000 0.00000000 0.00000000
|
|
34 -0.12166039 0.00000945 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.18228835 -1.08921946 6.06332498
|
|
36 0.00003724 0.47962942 0.00000000 0.00000000 0.00000000
|
|
37 -0.47962942 0.00003724 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.95054353 -0.01822741 -0.24023022
|
|
39 0.00000000 0.00000000 -1.77514608 -0.46557041 -0.83987739
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00010040 1.29295074 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77514608 -0.46557041 -0.83987739
|
|
43 -1.29295074 0.00010040 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63652752 1.24220614 -3.60568358
|
|
45 0.00000000 0.00000000 -3.25918715 -0.18456533 -1.00885461
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00002458 -0.31649101 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25918715 -0.18456533 -1.00885461
|
|
49 0.31649101 -0.00002458 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35453972 0.11525293 -1.85188696
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49404217
|
|
2 -0.04550334
|
|
3 -0.01881170
|
|
4 0.04473725
|
|
5 0.05833238
|
|
6 0.05833238
|
|
7 0.15047719
|
|
8 0.18638147
|
|
9 0.18638147
|
|
10 0.21039496
|
|
11 0.26027306
|
|
12 0.37402357
|
|
13 0.57513454
|
|
14 0.57513457
|
|
15 0.61929050
|
|
16 0.63700110
|
|
17 0.63700110
|
|
18 0.68901125
|
|
19 0.68901125
|
|
20 0.76621762
|
|
21 0.82965020
|
|
22 0.85678018
|
|
23 0.85678021
|
|
24 0.86638616
|
|
25 0.86638616
|
|
26 1.02601445
|
|
27 1.50390384
|
|
28 1.63191341
|
|
29 1.63191341
|
|
30 2.02596020
|
|
31 2.51004490
|
|
32 2.67262785
|
|
33 3.10895188
|
|
34 3.10895188
|
|
35 3.14934795
|
|
36 3.14934917
|
|
37 3.78089235
|
|
38 3.95006309
|
|
39 3.95006524
|
|
40 3.95775463
|
|
41 3.95775463
|
|
42 4.04929984
|
|
43 4.04929984
|
|
44 4.68674935
|
|
45 5.07093643
|
|
46 5.25671484
|
|
47 5.25671484
|
|
48 5.27383710
|
|
49 5.49820822
|
|
50 9.40476422
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0040539289 au
|
|
GIC Ensemble energy: -0.9083229766 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2259445928 au
|
|
Kinetic energy state 2: 0.4634461269 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7559992640 au
|
|
Potential energy state 2: -1.3925031539 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3724578071 au
|
|
Hartree energy state 2: 0.4645215618 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6206480551 au
|
|
Exchange energy state 2: -0.1047231163 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0955777834 au
|
|
Correlation energy state 2: -0.0484940624 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0308480037 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0308480037 au
|
|
|
|
x ensemble derivative state 2: -0.1233920149 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1233920149 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1286889846 au
|
|
Individual energy state 2: -0.0268589445 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1018300401 au
|
|
|
|
x energy contribution : 0.5159249388 au
|
|
c energy contribution : 0.0470837210 au
|
|
xc energy contribution : 0.5630086598 au
|
|
|
|
x ensemble derivative : -0.1542400186 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1542400186 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 29.9823225509 eV
|
|
|
|
x energy contribution : 14.0390326666 eV
|
|
c energy contribution : 1.2812133069 eV
|
|
xc energy contribution : 15.3202459735 eV
|
|
|
|
x ensemble derivative : -4.1970846854 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.1970846854 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 47.642 seconds
|
|
|