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 1.00000000
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2 0.00000000
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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 0.015687 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 0.744363 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.361 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 | 17.2248241000 | -0.8135464645 | -0.1064424023 | 0.055880 | 2.000020 |
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| 2 | -1.1356473450 | -0.5546481947 | -0.0936225068 | 0.044140 | 2.000000 |
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| 3 | -1.1364137284 | -0.5566097105 | -0.0938348871 | 0.028168 | 2.000000 |
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| 4 | -1.1369030303 | -0.5585501319 | -0.0940814915 | 0.000696 | 2.000000 |
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| 5 | -1.1369038687 | -0.5589219664 | -0.0941111065 | 0.000057 | 2.000000 |
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| 6 | -1.1369038731 | -0.5589502415 | -0.0941133459 | 0.000000 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.4950934393 au
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Kinetic energy: 1.1050505413 au
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Potential energy: -3.6001439806 au
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-------------------------------------------------
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Two-electron energy: 0.6439038519 au
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Coulomb energy: 1.2969674393 au
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Exchange energy: -0.5589502415 au
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Correlation energy: -0.0941133459 au
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-------------------------------------------------
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Electronic energy: -1.8511895874 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.1369038731 au
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-------------------------------------------------
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KS HOMO energy: -10.262794 eV
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KS LUMO energy: 0.309569 eV
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KS HOMO-LUMO gap: 10.572362 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 -0.80685233 -0.24269784 0.15536320 -0.22815596 0.00000000
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2 -0.27461579 -0.22527285 0.06238846 0.80923802 0.00000000
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3 -0.13022006 -0.72231072 0.46361388 6.31554907 0.00000000
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4 -0.00495642 -3.20186092 -0.68321584 5.10448673 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01705613
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00965143
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7 -0.01064075 0.00674698 0.00615086 0.01113077 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00175162
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099118
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10 -0.01026255 0.00051877 -0.00732815 0.36452136 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.44380553
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.25113315
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13 -0.00448854 -0.01810566 -0.02882009 2.18182025 0.00000000
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14 0.00006612 -0.00009842 -0.00923300 0.00834540 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 -0.00153068
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17 0.00006612 -0.00009842 -0.00923300 0.00834540 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00086616
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19 -0.00064691 -0.00117534 -0.00973726 0.02394986 0.00000000
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20 -0.00521439 -0.00703525 -0.06525443 0.08311855 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 0.00040995
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23 -0.00521439 -0.00703525 -0.06525443 0.08311855 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00023198
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25 -0.00473509 -0.02228000 -0.09639689 0.26320900 0.00000000
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26 -0.80685233 0.24269784 0.15536320 0.22815596 0.00000000
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27 -0.27461579 0.22527285 0.06238846 -0.80923802 0.00000000
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28 -0.13022006 0.72231072 0.46361388 -6.31554907 0.00000000
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29 -0.00495642 3.20186092 -0.68321584 -5.10448673 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01705613
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00965143
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32 0.01064075 0.00674698 -0.00615086 0.01113077 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00175162
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099118
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35 0.01026255 0.00051877 0.00732815 0.36452136 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.44380553
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.25113315
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38 0.00448854 -0.01810566 0.02882009 2.18182025 0.00000000
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39 0.00006612 0.00009842 -0.00923300 -0.00834540 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 0.00153068
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42 0.00006612 0.00009842 -0.00923300 -0.00834540 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00086616
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44 -0.00064691 0.00117534 -0.00973726 -0.02394986 0.00000000
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45 -0.00521439 0.00703525 -0.06525443 -0.08311855 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 -0.00040995
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48 -0.00521439 0.00703525 -0.06525443 -0.08311855 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00023198
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50 -0.00473509 0.02228000 -0.09639689 -0.26320900 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.55122775 0.00000000 0.00000000 -0.58660846
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2 0.00000000 -0.27468494 0.00000000 0.00000000 -0.99019808
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3 0.00000000 2.08247528 0.00000000 0.00000000 1.67046967
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4 0.00000000 -0.66377240 0.00000000 0.00000000 -0.22916309
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5 0.00965143 0.00000000 0.00988798 -0.00884360 0.00000000
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6 0.01705613 0.00000000 0.00884360 0.00988798 0.00000000
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7 0.00000000 0.00530961 0.00000000 0.00000000 -0.00476369
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8 -0.00099118 0.00000000 -0.24743491 0.22130059 0.00000000
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9 -0.00175162 0.00000000 -0.22130059 -0.24743491 0.00000000
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10 0.00000000 -0.17179590 0.00000000 0.00000000 0.07198404
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11 0.25113315 0.00000000 -2.21082150 1.97731232 0.00000000
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12 0.44380553 0.00000000 -1.97731232 -2.21082150 0.00000000
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13 0.00000000 -1.36931384 0.00000000 0.00000000 2.03866867
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14 0.00000000 -0.03315704 0.00000000 0.00000000 -0.04708755
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00086616 0.00000000 0.00011545 -0.00010325 0.00000000
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17 0.00000000 -0.03315704 0.00000000 0.00000000 -0.04708755
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18 0.00153068 0.00000000 0.00010325 0.00011545 0.00000000
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19 0.00000000 -0.03995949 0.00000000 0.00000000 -0.06108075
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20 0.00000000 -0.25826888 0.00000000 0.00000000 -0.55790987
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00023198 0.00000000 -0.25889916 0.23155397 0.00000000
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23 0.00000000 -0.25826888 0.00000000 0.00000000 -0.55790987
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24 -0.00040995 0.00000000 -0.23155397 -0.25889916 0.00000000
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25 0.00000000 -0.60360705 0.00000000 0.00000000 -0.24110821
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26 0.00000000 -0.55122775 0.00000000 0.00000000 -0.58660846
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27 0.00000000 -0.27468494 0.00000000 0.00000000 -0.99019808
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28 0.00000000 2.08247529 0.00000000 0.00000000 1.67046967
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29 0.00000000 -0.66377240 0.00000000 0.00000000 -0.22916309
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30 0.00965143 0.00000000 -0.00988798 0.00884360 0.00000000
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31 0.01705613 0.00000000 -0.00884360 -0.00988798 0.00000000
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32 0.00000000 -0.00530961 0.00000000 0.00000000 0.00476369
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33 -0.00099118 0.00000000 0.24743491 -0.22130059 0.00000000
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34 -0.00175162 0.00000000 0.22130059 0.24743491 0.00000000
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35 0.00000000 0.17179590 0.00000000 0.00000000 -0.07198404
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36 0.25113315 0.00000000 2.21082150 -1.97731232 0.00000000
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37 0.44380553 0.00000000 1.97731232 2.21082150 0.00000000
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38 0.00000000 1.36931384 0.00000000 0.00000000 -2.03866867
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39 0.00000000 -0.03315704 0.00000000 0.00000000 -0.04708755
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00086616 0.00000000 0.00011545 -0.00010325 0.00000000
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42 0.00000000 -0.03315704 0.00000000 0.00000000 -0.04708755
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43 -0.00153068 0.00000000 0.00010325 0.00011545 0.00000000
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44 0.00000000 -0.03995949 0.00000000 0.00000000 -0.06108075
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45 0.00000000 -0.25826888 0.00000000 0.00000000 -0.55790987
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00023198 0.00000000 -0.25889916 0.23155397 0.00000000
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48 0.00000000 -0.25826888 0.00000000 0.00000000 -0.55790987
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49 0.00040995 0.00000000 -0.23155397 -0.25889916 0.00000000
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50 0.00000000 -0.60360705 0.00000000 0.00000000 -0.24110821
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11 12 13 14 15
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1 0.37356060 -0.88925188 0.00000000 0.00000000 0.05439338
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2 2.95527240 -3.15641252 0.00000000 0.00000000 -0.74508831
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3 72.66298272 74.32310517 0.00000000 0.00000000 -2.00817276
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4 3.24272865 -1.01732021 0.00000000 0.00000000 0.35457515
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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 0.01073516 0.03896289 0.00000000 0.00000000 -0.06614674
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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 1.44905272 0.45416272 0.00000000 0.00000000 0.39008857
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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 17.08342207 15.17871689 0.00000000 0.00000000 1.83105973
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14 -0.02241947 -0.08128436 -0.03191217 0.00000000 0.06345087
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15 0.00000000 0.00000000 -0.00000000 -0.03684898 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.02241947 -0.08128436 0.03191217 -0.00000000 0.06345087
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.04971568 -0.04014395 0.00000000 0.00000000 0.07847472
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20 -0.70308292 -1.99658203 0.47044418 -0.00000001 0.32593442
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21 0.00000000 0.00000000 0.00000001 0.54322214 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.70308292 -1.99658203 -0.47044418 0.00000001 0.32593442
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.18062862 -1.67447649 0.00000000 0.00000000 1.91502836
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26 -0.37356060 0.88925188 0.00000000 0.00000000 0.05439338
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27 -2.95527240 3.15641252 0.00000000 0.00000000 -0.74508832
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28 -72.66298272 -74.32310517 0.00000000 0.00000000 -2.00817276
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29 -3.24272865 1.01732021 0.00000000 0.00000000 0.35457515
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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 0.01073516 0.03896289 0.00000000 0.00000000 0.06614674
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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 1.44905272 0.45416272 0.00000000 0.00000000 -0.39008857
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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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38 17.08342207 15.17871689 0.00000000 0.00000000 -1.83105973
|
|
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|
|
13 0.00000000 0.00000000 0.00000000 -2.85839421 -0.36952193
|
|
14 0.00000000 0.00000000 0.00000000 0.01227291 1.78025268
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.27522925 0.00519885 -1.03542962 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01227291 1.78025268
|
|
18 0.54914108 -1.03542962 -0.00519885 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.66220165 1.19364488
|
|
20 0.00000000 0.00000000 0.00000000 0.26738731 1.37616187
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.16451540 0.00503075 -1.00195003 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26738731 1.37616187
|
|
24 -0.32824333 -1.00195003 -0.00503075 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75235299 0.87881832
|
|
26 0.00000000 0.00000000 0.00000000 4.02972601 4.88644990
|
|
27 0.00000000 0.00000000 0.00000000 19.99282555 -3.93657557
|
|
28 0.00000000 0.00000000 0.00000000 10.56032374 -1.96741143
|
|
29 0.00000000 0.00000000 0.00000000 0.73529968 0.16114832
|
|
30 -0.30986226 0.00291708 -0.58097967 0.00000000 0.00000000
|
|
31 -0.61824133 -0.58097967 -0.00291708 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.24730882 -0.10382200
|
|
33 0.21109100 -0.01625237 3.23690475 0.00000000 0.00000000
|
|
34 0.42117160 3.23690475 0.01625237 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96351815 0.70011891
|
|
36 -0.05011343 -0.00365306 0.72756219 0.00000000 0.00000000
|
|
37 -0.09998698 0.72756219 0.00365306 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85839421 0.36952193
|
|
39 0.00000000 0.00000000 0.00000000 -0.01227291 1.78025268
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.27522925 0.00519885 -1.03542962 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01227291 1.78025268
|
|
43 -0.54914108 -1.03542962 -0.00519885 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.66220165 1.19364488
|
|
45 0.00000000 0.00000000 0.00000000 -0.26738731 1.37616187
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.16451540 0.00503075 -1.00195003 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26738731 1.37616187
|
|
49 0.32824333 -1.00195003 -0.00503075 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75235299 0.87881832
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.64202475 -5.74456333 14.45619848
|
|
2 0.00000000 0.00000000 -18.51301866 0.10696422 9.70451374
|
|
3 0.00000000 0.00000000 -30.60955718 0.25173988 -4.17051337
|
|
4 0.00000000 0.00000000 0.36134292 -0.03231095 0.64440744
|
|
5 -0.94246415 -0.62776988 0.00000000 0.00000000 0.00000000
|
|
6 0.62776988 -0.94246415 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.37313195 -0.16738042 3.01005086
|
|
8 0.12175829 0.08110249 0.00000000 0.00000000 0.00000000
|
|
9 -0.08110249 0.12175829 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.03562300 1.05531362 6.06121652
|
|
11 0.40022231 0.26658575 0.00000000 0.00000000 0.00000000
|
|
12 -0.26658575 0.40022231 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.86271822 0.00576488 -0.21712224
|
|
14 0.00000000 0.00000000 1.77196759 -0.42399044 0.83097820
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -1.06546715 -0.70970146 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77196759 -0.42399044 0.83097820
|
|
18 0.70970146 -1.06546715 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.66197338 1.26443791 3.59481431
|
|
20 0.00000000 0.00000000 3.22409434 -0.15403833 0.99305911
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.26755128 0.17821435 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.22409434 -0.15403833 0.99305911
|
|
24 -0.17821435 0.26755128 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35502075 0.12486743 1.83899413
|
|
26 0.00000000 0.00000000 -2.64202475 -5.74456333 -14.45619848
|
|
27 0.00000000 0.00000000 18.51301866 0.10696422 -9.70451374
|
|
28 -0.00000000 0.00000000 30.60955718 0.25173988 4.17051337
|
|
29 0.00000000 0.00000000 -0.36134292 -0.03231095 -0.64440744
|
|
30 0.94246415 0.62776988 0.00000000 0.00000000 0.00000000
|
|
31 -0.62776988 0.94246415 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.37313195 0.16738042 3.01005086
|
|
33 -0.12175829 -0.08110249 0.00000000 0.00000000 0.00000000
|
|
34 0.08110249 -0.12175829 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.03562300 -1.05531362 6.06121652
|
|
36 -0.40022231 -0.26658575 0.00000000 0.00000000 0.00000000
|
|
37 0.26658575 -0.40022231 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.86271822 -0.00576488 -0.21712224
|
|
39 0.00000000 0.00000000 -1.77196759 -0.42399044 -0.83097820
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.06546715 -0.70970146 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77196759 -0.42399044 -0.83097820
|
|
43 0.70970146 -1.06546715 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.66197338 1.26443791 -3.59481431
|
|
45 0.00000000 0.00000000 -3.22409434 -0.15403833 -0.99305911
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.26755128 0.17821435 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.22409434 -0.15403833 -0.99305911
|
|
49 -0.17821435 0.26755128 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35502075 0.12486743 -1.83899413
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.37715071
|
|
2 0.01137644
|
|
3 0.02075344
|
|
4 0.09776458
|
|
5 0.10259439
|
|
6 0.10259439
|
|
7 0.20091552
|
|
8 0.23247776
|
|
9 0.23247776
|
|
10 0.25011072
|
|
11 0.32353349
|
|
12 0.42612301
|
|
13 0.62452766
|
|
14 0.62452767
|
|
15 0.68297082
|
|
16 0.71663364
|
|
17 0.71663364
|
|
18 0.74387680
|
|
19 0.74387680
|
|
20 0.82192874
|
|
21 0.89799173
|
|
22 0.90452779
|
|
23 0.90452787
|
|
24 0.91654333
|
|
25 0.91654333
|
|
26 1.08530237
|
|
27 1.58564631
|
|
28 1.70787644
|
|
29 1.70787644
|
|
30 2.09850676
|
|
31 2.59661954
|
|
32 2.76153140
|
|
33 3.23551650
|
|
34 3.23551650
|
|
35 3.25676968
|
|
36 3.25677084
|
|
37 3.89379521
|
|
38 4.05141955
|
|
39 4.05142162
|
|
40 4.06142145
|
|
41 4.06142145
|
|
42 4.14509089
|
|
43 4.14509089
|
|
44 4.78749649
|
|
45 5.16807967
|
|
46 5.37388154
|
|
47 5.37388154
|
|
48 5.37920482
|
|
49 5.61645834
|
|
50 9.52156859
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.1369038731 au
|
|
GIC Ensemble energy: -1.1369038731 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1050505413 au
|
|
Kinetic energy state 2: 0.3250679134 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6001439806 au
|
|
Potential energy state 2: -1.1497008227 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.2969674393 au
|
|
Hartree energy state 2: 0.3902123431 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5589502415 au
|
|
Exchange energy state 2: 0.0253167133 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0941133459 au
|
|
Correlation energy state 2: -0.0257329105 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: -0.1771677494 au
|
|
c ensemble derivative state 2: 0.0090402855 au
|
|
xc ensemble derivative state 2: -0.1681274639 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1369038731 au
|
|
Individual energy state 2: 0.1113214870 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2482253601 au
|
|
|
|
x energy contribution : 0.5842669548 au
|
|
c energy contribution : 0.0683804354 au
|
|
xc energy contribution : 0.6526473902 au
|
|
|
|
x ensemble derivative : -0.1771677494 au
|
|
c ensemble derivative : 0.0090402855 au
|
|
xc ensemble derivative : -0.1681274639 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 33.9659421145 eV
|
|
|
|
x energy contribution : 15.8987136461 eV
|
|
c energy contribution : 1.8607264239 eV
|
|
xc energy contribution : 17.7594400700 eV
|
|
|
|
x ensemble derivative : -4.8209800187 eV
|
|
c ensemble derivative : 0.2459986976 eV
|
|
xc ensemble derivative : -4.5749813211 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 58.788 seconds
|
|
|