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 0.65000000
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2 0.35000000
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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 0.014681 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 0.841425 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.405 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: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 14.5847343425 | -0.6806596436 | -0.1005041533 | 0.123783 | 2.000012 |
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| 2 | -0.8169762104 | -0.3776391731 | -0.0745733299 | 0.053033 | 2.000000 |
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| 3 | -0.8344571138 | -0.4209248249 | -0.0797170629 | 0.014236 | 2.000000 |
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| 4 | -0.8358725667 | -0.4367680514 | -0.0816426742 | 0.000312 | 2.000000 |
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| 5 | -0.8358737711 | -0.4367201902 | -0.0816496670 | 0.000027 | 2.000000 |
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| 6 | -0.8358737770 | -0.4367044799 | -0.0816479194 | 0.000006 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.9998601579 au
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Kinetic energy: 1.0263175186 au
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Potential energy: -3.0261776765 au
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-------------------------------------------------
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Two-electron energy: 0.4497006666 au
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Coulomb energy: 0.9680530659 au
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Exchange energy: -0.4367044799 au
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Correlation energy: -0.0816479194 au
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-------------------------------------------------
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Electronic energy: -1.5501594913 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8358737770 au
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-------------------------------------------------
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KS HOMO energy: -14.620151 eV
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KS LUMO energy: -1.623252 eV
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KS HOMO-LUMO gap: 12.996899 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 -0.88921022 -0.37044078 -0.18623964 -0.26580501 0.00000000
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2 -0.28953204 -0.17323689 -0.04889042 0.42789272 0.00000000
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3 -0.09363583 1.32886581 -0.27694107 2.97685306 0.00000000
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4 0.00018861 -1.95646539 0.60996079 5.40048874 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01940732
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110735
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7 -0.01500563 0.01167874 -0.00616924 0.01061036 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.03506998
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200103
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10 -0.02234101 0.07346151 -0.01979825 0.22715853 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48767597
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02782593
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13 -0.00354096 0.56785190 -0.16047204 1.25099343 0.00000000
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14 -0.00047686 -0.00006661 0.00700327 0.00658897 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 -0.00318888
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17 -0.00047689 -0.00006663 0.00700328 0.00658896 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018195
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19 -0.00289069 0.00485051 0.00621351 0.01848617 0.00000000
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20 -0.00177862 -0.00928895 0.05896378 0.08648279 0.00000000
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21 -0.00000000 -0.00000002 0.00000001 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00820920
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23 -0.00177856 -0.00928864 0.05896368 0.08648296 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00046840
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25 -0.00624021 0.01131558 0.03559659 0.19240130 0.00000000
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26 -0.88921022 0.37044078 -0.18623964 0.26580501 0.00000000
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27 -0.28953204 0.17323689 -0.04889042 -0.42789272 0.00000000
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28 -0.09363583 -1.32886581 -0.27694107 -2.97685306 0.00000000
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29 0.00018861 1.95646539 0.60996079 -5.40048874 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01940732
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110735
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32 0.01500563 0.01167874 0.00616924 0.01061036 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03506998
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200103
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35 0.02234101 0.07346151 0.01979825 0.22715853 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48767597
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02782593
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38 0.00354096 0.56785190 0.16047204 1.25099343 0.00000000
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39 -0.00047686 0.00006661 0.00700327 -0.00658897 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 0.00318888
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42 -0.00047689 0.00006663 0.00700328 -0.00658896 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00018195
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44 -0.00289069 -0.00485051 0.00621351 -0.01848617 0.00000000
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45 -0.00177862 0.00928895 0.05896378 -0.08648279 0.00000000
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46 -0.00000000 0.00000002 0.00000001 0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00820920
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48 -0.00177856 0.00928864 0.05896368 -0.08648296 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00046840
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50 -0.00624021 -0.01131558 0.03559659 -0.19240130 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.51016655 0.00000000 0.00000000 0.58815489
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2 0.00000000 -0.24247551 0.00000000 0.00000000 0.95934509
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3 0.00000000 2.00384504 0.00000000 0.00000000 -1.57719084
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4 0.00000000 -0.71938435 0.00000000 0.00000000 0.21692935
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5 0.00110735 0.00000000 0.01166543 0.00066549 0.00000000
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6 -0.01940733 0.00000000 0.00066549 -0.01166544 0.00000000
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7 0.00000000 0.00194032 0.00000000 0.00000000 0.00636110
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8 0.00200103 0.00000000 -0.32461074 -0.01851843 0.00000000
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9 -0.03507003 0.00000000 -0.01851841 0.32461102 0.00000000
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10 0.00000000 -0.16681202 0.00000000 0.00000000 -0.07184463
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11 0.02782593 0.00000000 -2.92089275 -0.16663130 0.00000000
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12 -0.48767593 0.00000000 -0.16663127 2.92089328 0.00000000
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13 0.00000000 -1.34174501 0.00000000 0.00000000 -2.00764059
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14 0.00000000 -0.03060494 0.00000000 0.00000000 0.04365230
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00018195 0.00000000 0.00038748 0.00002211 0.00000000
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17 0.00000000 -0.03060492 0.00000000 0.00000000 0.04365227
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18 -0.00318888 0.00000000 0.00002211 -0.00038749 0.00000000
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19 0.00000000 -0.03783166 0.00000000 0.00000000 0.05857401
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20 0.00000000 -0.23050179 0.00000000 0.00000000 0.51493719
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21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000002
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22 -0.00046840 0.00000000 -0.32889012 -0.01876256 0.00000000
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23 0.00000000 -0.23050194 0.00000000 0.00000000 0.51493749
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24 0.00820920 0.00000000 -0.01876254 0.32889042 0.00000000
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25 0.00000000 -0.54504628 0.00000000 0.00000000 0.20960680
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26 0.00000000 -0.51016655 0.00000000 0.00000000 0.58815489
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27 0.00000000 -0.24247551 0.00000000 0.00000000 0.95934509
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28 0.00000000 2.00384503 0.00000000 0.00000000 -1.57719083
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29 0.00000000 -0.71938435 0.00000000 0.00000000 0.21692935
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30 0.00110735 0.00000000 -0.01166543 -0.00066549 0.00000000
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31 -0.01940733 0.00000000 -0.00066549 0.01166544 0.00000000
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32 0.00000000 -0.00194032 0.00000000 0.00000000 -0.00636110
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33 0.00200103 0.00000000 0.32461074 0.01851843 0.00000000
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34 -0.03507003 0.00000000 0.01851841 -0.32461102 0.00000000
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35 0.00000000 0.16681202 0.00000000 0.00000000 0.07184463
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36 0.02782593 0.00000000 2.92089275 0.16663130 0.00000000
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37 -0.48767593 0.00000000 0.16663127 -2.92089328 0.00000000
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38 0.00000000 1.34174501 0.00000000 0.00000000 2.00764059
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39 0.00000000 -0.03060494 0.00000000 0.00000000 0.04365230
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40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00018195 0.00000000 0.00038748 0.00002211 0.00000000
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42 0.00000000 -0.03060492 0.00000000 0.00000000 0.04365227
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43 0.00318888 0.00000000 0.00002211 -0.00038749 0.00000000
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44 0.00000000 -0.03783166 0.00000000 0.00000000 0.05857401
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45 0.00000000 -0.23050179 0.00000000 0.00000000 0.51493719
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46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000002
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47 0.00046840 0.00000000 -0.32889012 -0.01876256 0.00000000
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48 0.00000000 -0.23050194 0.00000000 0.00000000 0.51493749
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49 -0.00820920 0.00000000 -0.01876254 0.32889042 0.00000000
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50 0.00000000 -0.54504628 0.00000000 0.00000000 0.20960680
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11 12 13 14 15
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1 0.49782746 0.84291167 0.00000062 0.00000007 -0.07022268
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2 3.15696623 2.50023546 0.00000039 0.00000004 0.61822011
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3 61.99954196 -83.12109698 -0.00000316 -0.00000035 2.16500677
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4 3.73895305 0.61799857 0.00000041 0.00000005 -0.38424410
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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 0.00420079 -0.04129342 -0.00000003 -0.00000000 0.06886384
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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 1.32271955 -0.69912642 0.00000007 0.00000001 -0.34392570
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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 14.90770737 -17.30534529 -0.00000034 -0.00000004 -1.75811001
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14 -0.01114017 0.08162835 -0.02663506 0.00008232 -0.06681541
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15 -0.00000000 0.00000000 -0.00009503 -0.03075558 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01114016 0.08162833 0.02663532 -0.00008229 -0.06681538
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.04867321 0.02630366 0.00000015 0.00000002 -0.08009100
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20 -0.45866333 2.00720116 0.46853489 -0.00144763 -0.38111477
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21 0.00000001 -0.00000003 0.00167172 0.54101621 0.00000003
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.45866343 2.00720160 -0.46853274 0.00144787 -0.38111523
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.34058750 1.54508753 0.00000117 0.00000013 -1.88664697
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26 -0.49782746 -0.84291167 0.00000062 0.00000007 -0.07022268
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27 -3.15696623 -2.50023546 0.00000039 0.00000004 0.61822011
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28 -61.99954196 83.12109698 -0.00000316 -0.00000035 2.16500677
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29 -3.73895305 -0.61799857 0.00000041 0.00000005 -0.38424410
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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 0.00420079 -0.04129342 0.00000003 0.00000000 -0.06886384
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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 1.32271955 -0.69912642 -0.00000007 -0.00000001 0.34392570
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
5 0.69207030 -0.60111753 -0.03980186 0.00000000 0.00000000
|
|
6 0.03728683 -0.03980186 0.60111756 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26993310 -0.09999901
|
|
8 -0.47452128 3.26238514 0.21601264 0.00000000 0.00000000
|
|
9 -0.02556589 0.21601264 -3.26238524 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97931758 0.67764651
|
|
11 0.11340691 0.74607708 0.04940008 0.00000000 0.00000000
|
|
12 0.00611005 0.04940008 -0.74607710 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87015990 0.38260538
|
|
14 0.00000000 0.00000000 0.00000000 0.00850982 -1.77461574
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 -0.61280116 1.00995819 0.06687246 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00850977 -1.77461571
|
|
18 -0.03301603 0.06687246 -1.00995816 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64359160 -1.24889324
|
|
20 0.00000000 0.00000000 0.00000000 0.26211287 -1.39473517
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 0.37089156 1.01810607 0.06741196 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26211289 -1.39473518
|
|
24 0.01998261 0.06741196 -1.01810610 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76542263 -0.89069041
|
|
26 0.00000000 0.00000000 0.00000000 3.98168174 -4.81024667
|
|
27 0.00000000 0.00000000 0.00000000 20.02993183 3.96474221
|
|
28 0.00000000 0.00000000 0.00000000 10.58647336 1.99445799
|
|
29 0.00000000 0.00000000 0.00000000 0.74351605 -0.16285388
|
|
30 0.69207030 0.60111753 0.03980186 0.00000000 0.00000000
|
|
31 0.03728683 0.03980186 -0.60111756 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26993310 0.09999901
|
|
33 -0.47452128 -3.26238514 -0.21601264 0.00000000 0.00000000
|
|
34 -0.02556589 -0.21601264 3.26238524 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97931758 -0.67764651
|
|
36 0.11340691 -0.74607708 -0.04940008 0.00000000 0.00000000
|
|
37 0.00611005 -0.04940008 0.74607710 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87015990 -0.38260538
|
|
39 0.00000000 0.00000000 0.00000000 -0.00850982 -1.77461574
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
41 0.61280116 1.00995819 0.06687246 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00850977 -1.77461571
|
|
43 0.03301603 0.06687246 -1.00995816 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64359160 -1.24889324
|
|
45 0.00000000 0.00000000 0.00000000 -0.26211287 -1.39473517
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37089156 1.01810607 0.06741196 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26211289 -1.39473518
|
|
49 -0.01998261 0.06741196 -1.01810610 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76542263 -0.89069041
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60763888 -5.89507406 14.49230034
|
|
2 0.00000000 0.00000000 -18.96273821 0.21155001 9.68416685
|
|
3 0.00000000 0.00000000 -31.21404737 0.30845036 -4.35137918
|
|
4 0.00000000 0.00000000 0.35955240 -0.03683056 0.65142470
|
|
5 0.06313775 1.12007044 0.00000000 0.00000000 0.00000000
|
|
6 -1.12007043 0.06313776 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40367710 -0.18733473 3.00609411
|
|
8 -0.00620352 -0.11005114 0.00000000 0.00000000 0.00000000
|
|
9 0.11005113 -0.00620352 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.24705402 1.10341832 6.06651407
|
|
11 -0.02696831 -0.47842068 0.00000000 0.00000000 0.00000000
|
|
12 0.47842069 -0.02696831 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.98824826 0.02313630 -0.24769641
|
|
14 0.00000000 0.00000000 1.77604976 -0.48089070 0.84355209
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.07308933 1.29661239 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77604974 -0.48089070 0.84355208
|
|
18 -1.29661241 0.07308933 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62445643 1.23420154 3.61034948
|
|
20 0.00000000 0.00000000 3.27268938 -0.19597868 1.01507039
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01767794 -0.31360845 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.27268938 -0.19597868 1.01507039
|
|
24 0.31360846 -0.01767794 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35279481 0.11258043 1.85775810
|
|
26 0.00000000 0.00000000 -2.60763888 -5.89507406 -14.49230034
|
|
27 0.00000000 0.00000000 18.96273821 0.21155001 -9.68416685
|
|
28 0.00000000 0.00000000 31.21404737 0.30845036 4.35137918
|
|
29 0.00000000 0.00000000 -0.35955240 -0.03683056 -0.65142470
|
|
30 -0.06313775 -1.12007044 0.00000000 0.00000000 0.00000000
|
|
31 1.12007043 -0.06313776 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40367710 0.18733473 3.00609411
|
|
33 0.00620352 0.11005114 0.00000000 0.00000000 0.00000000
|
|
34 -0.11005113 0.00620352 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.24705402 -1.10341832 6.06651407
|
|
36 0.02696831 0.47842068 0.00000000 0.00000000 0.00000000
|
|
37 -0.47842069 0.02696831 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.98824826 -0.02313630 -0.24769641
|
|
39 0.00000000 0.00000000 -1.77604976 -0.48089070 -0.84355209
|
|
40 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
|
41 0.07308933 1.29661239 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77604974 -0.48089070 -0.84355208
|
|
43 -1.29661241 0.07308933 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62445643 1.23420154 -3.61034948
|
|
45 0.00000000 0.00000000 -3.27268938 -0.19597868 -1.01507039
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.01767794 -0.31360845 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.27268938 -0.19597868 -1.01507039
|
|
49 0.31360846 -0.01767794 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35279481 0.11258043 -1.85775810
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.53728063
|
|
2 -0.05965341
|
|
3 -0.02524889
|
|
4 0.03700816
|
|
5 0.04333290
|
|
6 0.04333311
|
|
7 0.14043392
|
|
8 0.17571912
|
|
9 0.17571925
|
|
10 0.20128695
|
|
11 0.25032120
|
|
12 0.36145887
|
|
13 0.55829496
|
|
14 0.55829555
|
|
15 0.60306839
|
|
16 0.60993024
|
|
17 0.60993029
|
|
18 0.67300399
|
|
19 0.67300413
|
|
20 0.74880314
|
|
21 0.81261273
|
|
22 0.83991216
|
|
23 0.83991287
|
|
24 0.85125050
|
|
25 0.85125069
|
|
26 1.00805994
|
|
27 1.47969084
|
|
28 1.60769906
|
|
29 1.60769914
|
|
30 2.00518215
|
|
31 2.48031199
|
|
32 2.64350790
|
|
33 3.06126618
|
|
34 3.06126626
|
|
35 3.11073394
|
|
36 3.11073525
|
|
37 3.74224813
|
|
38 3.91505481
|
|
39 3.91505683
|
|
40 3.92356430
|
|
41 3.92356434
|
|
42 4.01815708
|
|
43 4.01815710
|
|
44 4.65454484
|
|
45 5.03737295
|
|
46 5.21511170
|
|
47 5.21511184
|
|
48 5.23711540
|
|
49 5.45778081
|
|
50 9.36621718
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8358737770 au
|
|
GIC Ensemble energy: -0.7104121210 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2720390389 au
|
|
Kinetic energy state 2: 0.5699775524 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8123222471 au
|
|
Potential energy state 2: -1.5661949024 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4006683543 au
|
|
Hartree energy state 2: 0.5230865553 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5821088882 au
|
|
Exchange energy state 2: -0.1666677261 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0952332075 au
|
|
Correlation energy state 2: -0.0564181022 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0000000000 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
|
|
|
x ensemble derivative state 2: 0.0000000000 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1026712354 au
|
|
Individual energy state 2: 0.0180690913 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1207403267 au
|
|
|
|
x energy contribution : 0.4154411621 au
|
|
c energy contribution : 0.0388151053 au
|
|
xc energy contribution : 0.4542562674 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 30.4968976588 eV
|
|
|
|
x energy contribution : 11.3047298310 eV
|
|
c energy contribution : 1.0562128132 eV
|
|
xc energy contribution : 12.3609426442 eV
|
|
|
|
x ensemble derivative : 0.0000000000 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : 0.0000000000 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 38.405 seconds
|
|
|