940 lines
60 KiB
Plaintext
940 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 0.95000000
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2 0.05000000
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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 0.013747 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 0.891276 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.369 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 | 16.8390184836 | -0.7998420312 | -0.1051016128 | 0.053053 | 2.000019 |
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| 2 | -1.1052352933 | -0.5379397131 | -0.0906236212 | 0.029459 | 2.000000 |
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| 3 | -1.1062468763 | -0.5432401256 | -0.0911450763 | 0.017888 | 2.000000 |
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| 4 | -1.1066153545 | -0.5458035791 | -0.0914601537 | 0.001869 | 2.000000 |
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| 5 | -1.1066230421 | -0.5469367903 | -0.0915639553 | 0.000022 | 2.000000 |
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| 6 | -1.1066230465 | -0.5469439640 | -0.0915652029 | 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: -2.4203389262 au
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Kinetic energy: 1.0955338832 au
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Potential energy: -3.5158728093 au
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-------------------------------------------------
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Two-electron energy: 0.5994301654 au
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Coulomb energy: 1.2379393323 au
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Exchange energy: -0.5469439640 au
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Correlation energy: -0.0915652029 au
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-------------------------------------------------
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Electronic energy: -1.8209087608 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1066230465 au
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-------------------------------------------------
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KS HOMO energy: -11.135377 eV
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KS LUMO energy: -0.345069 eV
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KS HOMO-LUMO gap: 10.790307 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 -0.82257465 0.24282237 0.13692928 -0.24568228 0.00000000
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2 -0.27989915 0.22085926 0.02624193 0.74804320 0.00000000
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3 -0.12150543 -0.69666484 0.49659121 5.64464767 0.00000000
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4 -0.00393109 3.38646486 -0.68352781 4.94746474 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112648
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01950425
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7 -0.01122327 -0.00719576 0.00557660 0.01116848 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026845
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00464807
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10 -0.01230595 -0.02232312 0.00159044 0.33650639 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02918905
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.50539085
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13 -0.00151917 -0.26365479 0.05187287 2.03902413 0.00000000
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14 -0.00001663 0.00157302 -0.01080029 0.00928769 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 -0.00011570
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17 -0.00001667 0.00157303 -0.01080028 0.00928767 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00200319
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19 -0.00103046 0.00103295 -0.01150235 0.02349684 0.00000000
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20 -0.00512050 0.03862227 -0.08431349 0.10351547 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 0.00012733
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23 -0.00512054 0.03862231 -0.08431353 0.10351544 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00220461
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25 -0.00460383 0.03885814 -0.09027125 0.26801898 0.00000000
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26 -0.82257465 -0.24282237 0.13692928 0.24568228 0.00000000
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27 -0.27989915 -0.22085926 0.02624193 -0.74804320 0.00000000
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28 -0.12150543 0.69666484 0.49659121 -5.64464767 0.00000000
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29 -0.00393109 -3.38646486 -0.68352781 -4.94746474 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112648
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01950425
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32 0.01122327 -0.00719576 -0.00557660 0.01116848 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026845
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00464807
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35 0.01230595 -0.02232312 -0.00159044 0.33650639 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02918905
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.50539085
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38 0.00151917 -0.26365479 -0.05187287 2.03902413 0.00000000
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39 -0.00001663 -0.00157302 -0.01080029 -0.00928769 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 0.00011570
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42 -0.00001667 -0.00157303 -0.01080028 -0.00928767 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200319
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44 -0.00103046 -0.00103295 -0.01150235 -0.02349684 0.00000000
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45 -0.00512050 -0.03862227 -0.08431349 -0.10351547 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 -0.00012733
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48 -0.00512054 -0.03862231 -0.08431353 -0.10351544 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00220461
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50 -0.00460383 -0.03885814 -0.09027125 -0.26801898 0.00000000
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6 7 8 9 10
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1 0.00000000 0.53525949 0.00000000 0.00000000 0.60641650
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2 0.00000000 0.23471736 0.00000000 0.00000000 1.00148179
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3 0.00000000 -2.04096435 0.00000000 0.00000000 -1.69001544
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4 0.00000000 0.66360862 0.00000000 0.00000000 0.22594424
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5 -0.01950424 0.00000000 -0.00079861 0.01366616 0.00000000
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6 -0.00112648 0.00000000 0.01366616 0.00079861 0.00000000
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7 0.00000000 -0.00534599 0.00000000 0.00000000 0.00567526
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8 -0.00464811 0.00000000 0.01997328 -0.34179099 0.00000000
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9 -0.00026845 0.00000000 -0.34179106 -0.01997328 0.00000000
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10 0.00000000 0.17675986 0.00000000 0.00000000 -0.07338075
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11 -0.50539084 0.00000000 0.17394604 -2.97663616 0.00000000
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12 -0.02918905 0.00000000 -2.97663627 -0.17394603 0.00000000
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13 0.00000000 1.43347404 0.00000000 0.00000000 -2.01402982
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14 0.00000000 0.03266654 0.00000000 0.00000000 0.04726428
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 -0.00200319 0.00000000 -0.00000487 0.00008329 0.00000000
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17 0.00000000 0.03266656 0.00000000 0.00000000 0.04726431
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18 -0.00011570 0.00000000 0.00008328 0.00000487 0.00000000
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19 0.00000000 0.03918671 0.00000000 0.00000000 0.06148081
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20 0.00000000 0.24285387 0.00000000 0.00000000 0.55672968
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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22 0.00220472 0.00000000 0.02080348 -0.35599761 0.00000000
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23 0.00000000 0.24285384 0.00000000 0.00000000 0.55672950
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24 0.00012733 0.00000000 -0.35599767 -0.02080347 0.00000000
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25 0.00000000 0.60326623 0.00000000 0.00000000 0.23365782
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26 0.00000000 0.53525949 0.00000000 0.00000000 0.60641650
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27 0.00000000 0.23471736 0.00000000 0.00000000 1.00148179
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28 0.00000000 -2.04096436 0.00000000 0.00000000 -1.69001544
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29 0.00000000 0.66360862 0.00000000 0.00000000 0.22594424
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30 -0.01950424 0.00000000 0.00079861 -0.01366616 0.00000000
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31 -0.00112648 0.00000000 -0.01366616 -0.00079861 0.00000000
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32 0.00000000 0.00534599 0.00000000 0.00000000 -0.00567526
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33 -0.00464811 0.00000000 -0.01997328 0.34179099 0.00000000
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34 -0.00026845 0.00000000 0.34179106 0.01997328 0.00000000
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35 0.00000000 -0.17675986 0.00000000 0.00000000 0.07338075
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36 -0.50539084 0.00000000 -0.17394604 2.97663616 0.00000000
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37 -0.02918905 0.00000000 2.97663627 0.17394603 0.00000000
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38 0.00000000 -1.43347404 0.00000000 0.00000000 2.01402982
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39 0.00000000 0.03266654 0.00000000 0.00000000 0.04726428
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00200319 0.00000000 -0.00000487 0.00008329 0.00000000
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42 0.00000000 0.03266656 0.00000000 0.00000000 0.04726431
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43 0.00011570 0.00000000 0.00008328 0.00000487 0.00000000
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44 0.00000000 0.03918671 0.00000000 0.00000000 0.06148081
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45 0.00000000 0.24285387 0.00000000 0.00000000 0.55672968
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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47 -0.00220472 0.00000000 0.02080348 -0.35599761 0.00000000
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48 0.00000000 0.24285384 0.00000000 0.00000000 0.55672950
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49 -0.00012733 0.00000000 -0.35599767 -0.02080347 0.00000000
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50 0.00000000 0.60326623 0.00000000 0.00000000 0.23365782
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11 12 13 14 15
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1 0.39319285 0.89532888 0.00000014 -0.00000003 0.05997914
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2 3.08988352 2.97586284 0.00000057 -0.00000010 -0.72743799
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3 72.23063623 -75.66436195 -0.00000017 0.00000004 -2.02882145
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4 3.32580256 0.92307517 -0.00000005 0.00000001 0.35817003
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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 0.01051606 -0.04047872 0.00000002 -0.00000000 -0.06708589
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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 1.48920015 -0.52934110 -0.00000013 0.00000002 0.38623925
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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 17.00726612 -15.49442840 -0.00000137 0.00000025 1.80192472
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14 -0.02158181 0.08312298 0.03078744 -0.00213114 0.06430312
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15 -0.00000000 -0.00000000 -0.00246082 -0.03555022 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.02158179 0.08312301 -0.03078739 0.00213113 0.06430308
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05182806 0.03733740 0.00000003 -0.00000001 0.07942928
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20 -0.69487656 2.01599215 -0.46894458 0.03246082 0.33457499
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21 -0.00000000 0.00000001 0.03748259 0.54149088 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.69487649 2.01599195 0.46894516 -0.03246093 0.33457538
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.21115352 1.65113462 -0.00000059 0.00000011 1.91359521
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26 -0.39319285 -0.89532888 0.00000014 -0.00000003 0.05997914
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27 -3.08988352 -2.97586284 0.00000057 -0.00000010 -0.72743799
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28 -72.23063623 75.66436195 -0.00000017 0.00000004 -2.02882145
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29 -3.32580256 -0.92307517 -0.00000005 0.00000001 0.35817003
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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 0.01051606 -0.04047872 -0.00000002 0.00000000 0.06708589
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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 1.48920015 -0.52934110 0.00000013 -0.00000002 -0.38623925
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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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|
4 0.00000000 0.00000000 0.00000000 -0.73541281 -0.16125613
|
|
5 -0.69053231 0.03383414 -0.58379465 0.00000000 0.00000000
|
|
6 -0.04016540 -0.58379469 -0.03383414 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25112583 -0.10300604
|
|
8 0.47108385 -0.18761157 3.23716311 0.00000000 0.00000000
|
|
9 0.02740099 3.23716314 0.18761157 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96469734 0.69610874
|
|
11 -0.11197549 -0.04225809 0.72914646 0.00000000 0.00000000
|
|
12 -0.00651315 0.72914647 0.04225808 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85200862 0.37219035
|
|
14 0.00000000 0.00000000 0.00000000 0.01218166 -1.77949964
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 0.61318848 -0.05967329 1.02963900 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01218146 -1.77949959
|
|
18 0.03566663 1.02963896 0.05967330 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65865348 -1.20365468
|
|
20 0.00000000 0.00000000 0.00000000 0.26657695 -1.37957590
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 -0.36747702 -0.05814220 1.00322057 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26657707 -1.37957591
|
|
24 -0.02137461 1.00322059 0.05814220 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75297864 -0.88080834
|
|
26 0.00000000 0.00000000 0.00000000 4.01988280 -4.87434698
|
|
27 0.00000000 0.00000000 0.00000000 19.99667374 3.94248105
|
|
28 0.00000000 0.00000000 0.00000000 10.53064248 1.97177666
|
|
29 0.00000000 0.00000000 0.00000000 0.73541281 -0.16125613
|
|
30 -0.69053231 -0.03383414 0.58379465 0.00000000 0.00000000
|
|
31 -0.04016540 0.58379469 0.03383414 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25112583 0.10300604
|
|
33 0.47108385 0.18761157 -3.23716311 0.00000000 0.00000000
|
|
34 0.02740099 -3.23716314 -0.18761157 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96469734 -0.69610874
|
|
36 -0.11197549 0.04225809 -0.72914646 0.00000000 0.00000000
|
|
37 -0.00651315 -0.72914647 -0.04225808 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85200862 -0.37219035
|
|
39 0.00000000 0.00000000 0.00000000 -0.01218166 -1.77949964
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 -0.61318848 -0.05967329 1.02963900 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01218146 -1.77949959
|
|
43 -0.03566663 1.02963896 0.05967330 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65865348 -1.20365468
|
|
45 0.00000000 0.00000000 0.00000000 -0.26657695 -1.37957590
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 0.36747702 -0.05814220 1.00322057 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26657707 -1.37957591
|
|
49 0.02137461 1.00322059 0.05814220 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75297864 -0.88080834
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63774292 -5.77055036 14.46246092
|
|
2 0.00000000 0.00000000 -18.58864576 0.12518138 9.69702511
|
|
3 0.00000000 0.00000000 -30.69307193 0.26134739 -4.21066469
|
|
4 0.00000000 0.00000000 0.36028379 -0.03304057 0.64503757
|
|
5 0.06337397 1.12879415 0.00000000 0.00000000 0.00000000
|
|
6 -1.12879413 0.06337397 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.37857381 -0.17076533 3.00937331
|
|
8 -0.00784096 -0.13966028 0.00000000 0.00000000 0.00000000
|
|
9 0.13966026 -0.00784096 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.07017335 1.06365316 6.06048979
|
|
11 -0.02691066 -0.47932286 0.00000000 0.00000000 0.00000000
|
|
12 0.47932287 -0.02691066 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.88025155 0.00897942 -0.22470965
|
|
14 0.00000000 0.00000000 1.77272795 -0.43396275 0.83315550
|
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
|
16 0.07194530 1.28146340 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77272784 -0.43396274 0.83315549
|
|
18 -1.28146344 0.07194529 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.65595205 1.25930291 3.59747066
|
|
20 0.00000000 0.00000000 3.23174454 -0.16126936 0.99695102
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01794078 -0.31955463 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.23174459 -0.16126937 0.99695102
|
|
24 0.31955463 -0.01794078 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35444063 0.12278722 1.84162099
|
|
26 0.00000000 0.00000000 -2.63774292 -5.77055036 -14.46246092
|
|
27 0.00000000 0.00000000 18.58864576 0.12518138 -9.69702511
|
|
28 0.00000000 0.00000000 30.69307193 0.26134739 4.21066469
|
|
29 0.00000000 0.00000000 -0.36028379 -0.03304057 -0.64503757
|
|
30 -0.06337397 -1.12879415 0.00000000 0.00000000 0.00000000
|
|
31 1.12879413 -0.06337397 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.37857381 0.17076533 3.00937331
|
|
33 0.00784096 0.13966028 0.00000000 0.00000000 0.00000000
|
|
34 -0.13966026 0.00784096 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.07017335 -1.06365316 6.06048979
|
|
36 0.02691066 0.47932286 0.00000000 0.00000000 0.00000000
|
|
37 -0.47932287 0.02691066 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.88025155 -0.00897942 -0.22470965
|
|
39 0.00000000 0.00000000 -1.77272795 -0.43396275 -0.83315550
|
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
|
41 0.07194530 1.28146340 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77272784 -0.43396274 -0.83315549
|
|
43 -1.28146344 0.07194529 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.65595205 1.25930291 -3.59747066
|
|
45 0.00000000 0.00000000 -3.23174454 -0.16126936 -0.99695102
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
47 -0.01794078 -0.31955463 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.23174459 -0.16126937 -0.99695102
|
|
49 0.31955463 -0.01794078 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35444063 0.12278722 -1.84162099
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.40921754
|
|
2 -0.01268107
|
|
3 0.00100932
|
|
4 0.07314756
|
|
5 0.08910954
|
|
6 0.08910968
|
|
7 0.18083170
|
|
8 0.21473323
|
|
9 0.21473330
|
|
10 0.23423949
|
|
11 0.29573266
|
|
12 0.40677253
|
|
13 0.60991773
|
|
14 0.60991773
|
|
15 0.66130594
|
|
16 0.69325682
|
|
17 0.69325703
|
|
18 0.72592177
|
|
19 0.72592179
|
|
20 0.80444997
|
|
21 0.87527015
|
|
22 0.89077662
|
|
23 0.89077670
|
|
24 0.90186302
|
|
25 0.90186304
|
|
26 1.06618329
|
|
27 1.56088810
|
|
28 1.68524763
|
|
29 1.68524776
|
|
30 2.07640236
|
|
31 2.57172725
|
|
32 2.73567099
|
|
33 3.20051331
|
|
34 3.20051355
|
|
35 3.22651580
|
|
36 3.22651697
|
|
37 3.86204503
|
|
38 4.02266677
|
|
39 4.02266888
|
|
40 4.03203274
|
|
41 4.03203286
|
|
42 4.11771430
|
|
43 4.11771441
|
|
44 4.75869253
|
|
45 5.14040173
|
|
46 5.34121585
|
|
47 5.34121614
|
|
48 5.34938501
|
|
49 5.58350040
|
|
50 9.48888337
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.1066230465 au
|
|
GIC Ensemble energy: -1.0741791589 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1372266550 au
|
|
Kinetic energy state 2: 0.3033712180 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6429590493 au
|
|
Potential energy state 2: -1.1012342488 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3175464457 au
|
|
Hartree energy state 2: 0.3742819300 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5760305142 au
|
|
Exchange energy state 2: 0.0057004890 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0946379224 au
|
|
Correlation energy state 2: -0.0331835323 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0085328776 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0085328776 au
|
|
|
|
x ensemble derivative state 2: -0.1621246753 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1621246753 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1360357933 au
|
|
Individual energy state 2: 0.1010968949 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2371326882 au
|
|
|
|
x energy contribution : 0.5817310032 au
|
|
c energy contribution : 0.0614543902 au
|
|
xc energy contribution : 0.6431853934 au
|
|
|
|
x ensemble derivative : -0.1706575529 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1706575529 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 33.6640951378 eV
|
|
|
|
x energy contribution : 15.8297068887 eV
|
|
c energy contribution : 1.6722591334 eV
|
|
xc energy contribution : 17.5019660221 eV
|
|
|
|
x ensemble derivative : -4.6438285494 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.6438285494 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 36.190 seconds
|
|
|