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 0.70000000
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2 0.30000000
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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 0.016984 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 0.943136 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.424 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 | 14.9203211705 | -0.7595156818 | -0.0791861128 | 0.105947 | 2.000013 |
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| 2 | -0.8973033366 | -0.4485819691 | -0.0625179377 | 0.045303 | 2.000000 |
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| 3 | -0.9082222134 | -0.4855090252 | -0.0653870519 | 0.014047 | 2.000000 |
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| 4 | -0.9093437748 | -0.4999065695 | -0.0665634186 | 0.000450 | 2.000000 |
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| 5 | -0.9093458336 | -0.5002863794 | -0.0666022375 | 0.000020 | 2.000000 |
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| 6 | -0.9093458388 | -0.5002842359 | -0.0666024945 | 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: -2.0750220021 au
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Kinetic energy: 1.0588025332 au
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Potential energy: -3.1338245353 au
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-------------------------------------------------
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Two-electron energy: 0.4513904490 au
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Coulomb energy: 1.0182771794 au
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Exchange energy: -0.5002842359 au
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Correlation energy: -0.0666024945 au
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-------------------------------------------------
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Electronic energy: -1.6236315531 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9093458388 au
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-------------------------------------------------
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KS HOMO energy: -14.507572 eV
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KS LUMO energy: -1.582747 eV
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KS HOMO-LUMO gap: 12.924825 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 0.89118129 0.36863729 -0.18238541 0.26774556 0.00000000
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2 0.28948895 0.17713608 -0.04308649 -0.43045425 0.00000000
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3 0.09405208 -1.55062566 -0.29155313 -2.95513769 0.00000000
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4 -0.00014951 2.00195673 0.61337855 -5.38857191 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111062
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01950737
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7 0.01470307 -0.01170415 -0.00608011 -0.01071259 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195138
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03427486
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10 0.02164065 -0.07380650 -0.01944849 -0.22695196 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02779918
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.48827663
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13 0.00308560 -0.61254765 -0.16734164 -1.25302245 0.00000000
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14 0.00039503 0.00016176 0.00734667 -0.00685040 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 -0.00017839
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17 0.00039504 0.00016176 0.00734667 -0.00685039 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00313334
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19 0.00282056 -0.00459055 0.00670506 -0.01853501 0.00000000
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20 0.00166464 0.01264074 0.06245925 -0.09044218 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 0.00050814
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23 0.00166467 0.01264082 0.06245928 -0.09044213 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00892519
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25 0.00627729 -0.00746407 0.03811638 -0.19492753 0.00000000
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26 0.89118129 -0.36863729 -0.18238541 -0.26774556 0.00000000
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27 0.28948895 -0.17713608 -0.04308649 0.43045425 0.00000000
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28 0.09405208 1.55062566 -0.29155313 2.95513769 0.00000000
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29 -0.00014951 -2.00195673 0.61337855 5.38857191 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111062
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01950737
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32 -0.01470307 -0.01170415 0.00608011 -0.01071259 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195138
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03427486
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35 -0.02164065 -0.07380650 0.01944849 -0.22695196 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02779918
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.48827663
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38 -0.00308560 -0.61254765 0.16734164 -1.25302245 0.00000000
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39 0.00039503 -0.00016176 0.00734667 0.00685040 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 0.00017839
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42 0.00039504 -0.00016176 0.00734667 0.00685039 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00313334
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44 0.00282056 0.00459055 0.00670506 0.01853501 0.00000000
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45 0.00166464 -0.01264074 0.06245925 0.09044218 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 -0.00050814
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48 0.00166467 -0.01264082 0.06245928 0.09044213 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00892519
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50 0.00627729 0.00746407 0.03811638 0.19492753 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50698553 0.00000000 0.00000000 0.59568602
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2 0.00000000 0.23247829 0.00000000 0.00000000 0.96339086
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3 0.00000000 -1.99054866 0.00000000 0.00000000 -1.60006548
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4 0.00000000 0.71565004 0.00000000 0.00000000 0.22164879
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5 -0.01950738 0.00000000 -0.00067687 0.01176650 0.00000000
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6 -0.00111062 0.00000000 0.01176649 0.00067687 0.00000000
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7 0.00000000 -0.00206969 0.00000000 0.00000000 0.00628416
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8 -0.03427486 0.00000000 0.01873928 -0.32575598 0.00000000
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9 -0.00195138 0.00000000 -0.32575595 -0.01873928 0.00000000
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10 0.00000000 0.16703840 0.00000000 0.00000000 -0.07039318
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11 -0.48827664 0.00000000 0.16826002 -2.92496290 0.00000000
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12 -0.02779918 0.00000000 -2.92496276 -0.16826003 0.00000000
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13 0.00000000 1.36472553 0.00000000 0.00000000 -1.99510898
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14 0.00000000 0.03040682 0.00000000 0.00000000 0.04410984
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 -0.00313334 0.00000000 -0.00002849 0.00049523 0.00000000
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17 0.00000000 0.03040682 0.00000000 0.00000000 0.04410986
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18 -0.00017839 0.00000000 0.00049522 0.00002849 0.00000000
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19 0.00000000 0.03735954 0.00000000 0.00000000 0.05919972
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20 0.00000000 0.22648457 0.00000000 0.00000000 0.51884135
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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22 0.00892525 0.00000000 0.01903349 -0.33087042 0.00000000
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23 0.00000000 0.22648453 0.00000000 0.00000000 0.51884122
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24 0.00050814 0.00000000 -0.33087035 -0.01903349 0.00000000
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25 0.00000000 0.54460610 0.00000000 0.00000000 0.21458747
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26 0.00000000 0.50698553 0.00000000 0.00000000 0.59568602
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27 0.00000000 0.23247829 0.00000000 0.00000000 0.96339086
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28 0.00000000 -1.99054866 0.00000000 0.00000000 -1.60006548
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29 0.00000000 0.71565004 0.00000000 0.00000000 0.22164879
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30 -0.01950738 0.00000000 0.00067687 -0.01176650 0.00000000
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31 -0.00111062 0.00000000 -0.01176649 -0.00067687 0.00000000
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32 0.00000000 0.00206969 0.00000000 0.00000000 -0.00628416
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33 -0.03427486 0.00000000 -0.01873928 0.32575598 0.00000000
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34 -0.00195138 0.00000000 0.32575595 0.01873928 0.00000000
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35 0.00000000 -0.16703840 0.00000000 0.00000000 0.07039318
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36 -0.48827664 0.00000000 -0.16826002 2.92496290 0.00000000
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37 -0.02779918 0.00000000 2.92496276 0.16826003 0.00000000
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38 0.00000000 -1.36472553 0.00000000 0.00000000 1.99510898
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39 0.00000000 0.03040682 0.00000000 0.00000000 0.04410984
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00313334 0.00000000 -0.00002849 0.00049523 0.00000000
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42 0.00000000 0.03040682 0.00000000 0.00000000 0.04410986
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43 0.00017839 0.00000000 0.00049522 0.00002849 0.00000000
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44 0.00000000 0.03735954 0.00000000 0.00000000 0.05919972
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45 0.00000000 0.22648457 0.00000000 0.00000000 0.51884135
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
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47 -0.00892525 0.00000000 0.01903349 -0.33087042 0.00000000
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48 0.00000000 0.22648453 0.00000000 0.00000000 0.51884122
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49 -0.00050814 0.00000000 -0.33087035 -0.01903349 0.00000000
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50 0.00000000 0.54460610 0.00000000 0.00000000 0.21458747
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11 12 13 14 15
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1 -0.49777040 -0.84613488 -0.00000019 -0.00000002 -0.06761681
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2 -3.15434901 -2.48706901 -0.00000032 -0.00000004 0.62485720
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3 -62.28931092 83.03418947 0.00000138 0.00000015 2.15281894
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4 -3.73364394 -0.61824404 -0.00000015 -0.00000002 -0.38281406
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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 -0.00415531 0.04156722 0.00000001 0.00000000 0.06894659
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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 -1.32618778 0.70545939 -0.00000000 -0.00000000 -0.34686417
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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 -14.96788808 17.28216394 0.00000053 0.00000006 -1.76410198
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14 0.01139091 -0.08190228 -0.02672782 0.00006966 -0.06631037
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15 0.00000000 0.00000000 -0.00008045 -0.03086251 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01139091 -0.08190229 0.02672772 -0.00006968 -0.06631037
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04879343 -0.02633255 -0.00000007 -0.00000001 -0.07988714
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20 0.46515349 -2.01050762 0.46856768 -0.00122144 -0.37519491
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21 0.00000000 -0.00000000 0.00141033 0.54105597 -0.00000001
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.46515343 -2.01050756 -0.46856880 0.00122132 -0.37519480
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.33813324 -1.54540894 -0.00000034 -0.00000004 -1.88796487
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26 0.49777040 0.84613488 -0.00000019 -0.00000002 -0.06761681
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27 3.15434901 2.48706901 -0.00000032 -0.00000004 0.62485720
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28 62.28931092 -83.03418947 0.00000138 0.00000015 2.15281894
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29 3.73364394 0.61824404 -0.00000015 -0.00000002 -0.38281406
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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 -0.00415531 0.04156722 -0.00000001 -0.00000000 -0.06894659
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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 -1.32618778 0.70545939 0.00000000 0.00000000 0.34686417
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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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|
|
5 0.69154441 -0.03359762 -0.60110451 0.00000000 0.00000000
|
|
6 0.03836198 0.60110451 -0.03359762 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26955971 -0.09915759
|
|
8 -0.47431624 0.18248989 3.26497857 0.00000000 0.00000000
|
|
9 -0.02631170 -3.26497857 0.18248989 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97793656 0.67454036
|
|
11 0.11334098 0.04171833 0.74639450 0.00000000 0.00000000
|
|
12 0.00628735 -0.74639450 0.04171833 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86737683 0.38200581
|
|
14 0.00000000 0.00000000 0.00000000 0.00834029 -1.77386823
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 -0.61299187 0.05651132 1.01106002 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00834024 -1.77386822
|
|
18 -0.03400444 -1.01106002 0.05651132 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64401962 -1.25127383
|
|
20 0.00000000 0.00000000 0.00000000 0.26144675 -1.39436765
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 0.37089010 0.05694083 1.01874450 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26144678 -1.39436765
|
|
24 0.02057435 -1.01874450 0.05694083 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76534313 -0.89179353
|
|
26 0.00000000 0.00000000 0.00000000 3.98147769 -4.80118975
|
|
27 0.00000000 0.00000000 0.00000000 20.02667116 3.96571747
|
|
28 0.00000000 0.00000000 0.00000000 10.57355059 1.99401340
|
|
29 0.00000000 0.00000000 0.00000000 0.74336316 -0.16279716
|
|
30 0.69154441 0.03359762 0.60110451 0.00000000 0.00000000
|
|
31 0.03836198 -0.60110451 0.03359762 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26955971 0.09915759
|
|
33 -0.47431624 -0.18248989 -3.26497857 0.00000000 0.00000000
|
|
34 -0.02631170 3.26497857 -0.18248989 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97793656 -0.67454036
|
|
36 0.11334098 -0.04171833 -0.74639450 0.00000000 0.00000000
|
|
37 0.00628735 0.74639450 -0.04171833 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86737683 -0.38200581
|
|
39 0.00000000 0.00000000 0.00000000 -0.00834029 -1.77386823
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
41 0.61299187 0.05651132 1.01106002 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00834024 -1.77386822
|
|
43 0.03400444 -1.01106002 0.05651132 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64401962 -1.25127383
|
|
45 0.00000000 0.00000000 0.00000000 -0.26144675 -1.39436765
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37089010 0.05694083 1.01874450 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26144678 -1.39436765
|
|
49 -0.02057435 -1.01874450 0.05694083 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76534313 -0.89179353
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60879768 -5.90112808 14.49204730
|
|
2 0.00000000 0.00000000 -18.96912607 0.21795178 9.68212052
|
|
3 0.00000000 0.00000000 -31.21826818 0.31127068 -4.35217132
|
|
4 0.00000000 0.00000000 0.35942445 -0.03704925 0.65129381
|
|
5 -0.06305805 -1.12027364 0.00000000 0.00000000 0.00000000
|
|
6 1.12027364 -0.06305805 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40386590 -0.18699122 3.00611008
|
|
8 0.00621209 0.11036239 0.00000000 0.00000000 0.00000000
|
|
9 -0.11036241 0.00621209 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.24979784 1.10412439 6.06557649
|
|
11 0.02692160 0.47828247 0.00000000 0.00000000 0.00000000
|
|
12 -0.47828248 0.02692160 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.98913503 0.02365564 -0.24795059
|
|
14 0.00000000 0.00000000 1.77620779 -0.48373238 0.84358860
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 -0.07296533 -1.29628403 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77620776 -0.48373238 0.84358860
|
|
18 1.29628403 -0.07296533 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62413552 1.23209475 3.61019812
|
|
20 0.00000000 0.00000000 3.27325194 -0.19800697 1.01509040
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 0.01765249 0.31360978 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.27325196 -0.19800697 1.01509040
|
|
24 -0.31360979 0.01765249 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35277447 0.11113068 1.85755701
|
|
26 0.00000000 0.00000000 -2.60879768 -5.90112808 -14.49204730
|
|
27 0.00000000 0.00000000 18.96912607 0.21795178 -9.68212052
|
|
28 0.00000000 0.00000000 31.21826818 0.31127068 4.35217132
|
|
29 0.00000000 0.00000000 -0.35942445 -0.03704925 -0.65129381
|
|
30 0.06305805 1.12027364 0.00000000 0.00000000 0.00000000
|
|
31 -1.12027364 0.06305805 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40386590 0.18699122 3.00611008
|
|
33 -0.00621209 -0.11036239 0.00000000 0.00000000 0.00000000
|
|
34 0.11036241 -0.00621209 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.24979784 -1.10412439 6.06557649
|
|
36 -0.02692160 -0.47828247 0.00000000 0.00000000 0.00000000
|
|
37 0.47828248 -0.02692160 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.98913503 -0.02365564 -0.24795059
|
|
39 0.00000000 0.00000000 -1.77620779 -0.48373238 -0.84358860
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 -0.07296533 -1.29628403 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77620776 -0.48373238 -0.84358860
|
|
43 1.29628403 -0.07296533 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62413552 1.23209475 -3.61019812
|
|
45 0.00000000 0.00000000 -3.27325194 -0.19800697 -1.01509040
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.01765249 0.31360978 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.27325196 -0.19800697 -1.01509040
|
|
49 -0.31360979 0.01765249 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35277447 0.11113068 -1.85755701
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.53314345
|
|
2 -0.05816489
|
|
3 -0.02409228
|
|
4 0.03746844
|
|
5 0.04686129
|
|
6 0.04686138
|
|
7 0.14160820
|
|
8 0.17790593
|
|
9 0.17790595
|
|
10 0.20330091
|
|
11 0.25055049
|
|
12 0.36345668
|
|
13 0.56245912
|
|
14 0.56245940
|
|
15 0.60446431
|
|
16 0.61433227
|
|
17 0.61433234
|
|
18 0.67565193
|
|
19 0.67565198
|
|
20 0.75189890
|
|
21 0.81353511
|
|
22 0.84371954
|
|
23 0.84371996
|
|
24 0.85386136
|
|
25 0.85386143
|
|
26 1.01086218
|
|
27 1.48179041
|
|
28 1.61108057
|
|
29 1.61108064
|
|
30 2.00703512
|
|
31 2.48357768
|
|
32 2.64581718
|
|
33 3.06673976
|
|
34 3.06673985
|
|
35 3.11590256
|
|
36 3.11590385
|
|
37 3.74488068
|
|
38 3.91932784
|
|
39 3.91932997
|
|
40 3.92638802
|
|
41 3.92638808
|
|
42 4.02073660
|
|
43 4.02073668
|
|
44 4.65636801
|
|
45 5.04114315
|
|
46 5.21900630
|
|
47 5.21900642
|
|
48 5.24053013
|
|
49 5.46027551
|
|
50 9.36718501
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9093458388 au
|
|
GIC Ensemble energy: -0.7925536868 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2721194515 au
|
|
Kinetic energy state 2: 0.5610630572 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8120543509 au
|
|
Potential energy state 2: -1.5512882990 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3998803215 au
|
|
Hartree energy state 2: 0.5175685011 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6430560679 au
|
|
Exchange energy state 2: -0.1671499667 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0754986646 au
|
|
Correlation energy state 2: -0.0462362386 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0434410146 au
|
|
c ensemble derivative state 1: -0.0021755428 au
|
|
xc ensemble derivative state 1: 0.0412654718 au
|
|
|
|
x ensemble derivative state 2: -0.1013623674 au
|
|
c ensemble derivative state 2: 0.0050762665 au
|
|
xc ensemble derivative state 2: -0.0962861009 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1030581243 au
|
|
Individual energy state 2: -0.0680433326 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0350147917 au
|
|
|
|
x energy contribution : 0.4759061012 au
|
|
c energy contribution : 0.0292624260 au
|
|
xc energy contribution : 0.5051685272 au
|
|
|
|
x ensemble derivative : -0.1448033820 au
|
|
c ensemble derivative : 0.0072518092 au
|
|
xc ensemble derivative : -0.1375515728 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 28.1641870327 eV
|
|
|
|
x energy contribution : 12.9500646286 eV
|
|
c energy contribution : 0.7962711706 eV
|
|
xc energy contribution : 13.7463357992 eV
|
|
|
|
x ensemble derivative : -3.9403007243 eV
|
|
c ensemble derivative : 0.1973317802 eV
|
|
xc ensemble derivative : -3.7429689441 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 102.452 seconds
|
|
|