941 lines
60 KiB
Plaintext
941 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 0.52500000
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2 0.47500000
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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 0.030779 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 1.691303 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.769 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 10.8056617236 | -0.6536302288 | -0.0925562156 | 0.291157 | 2.000015 |
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| 2 | -0.7632639599 | -0.4342240669 | -0.0755503786 | 0.026256 | 2.000000 |
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| 3 | -0.7727960617 | -0.5168588723 | -0.0838578545 | 0.016150 | 2.000000 |
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| 4 | -0.7755421518 | -0.4926756302 | -0.0816517161 | 0.002097 | 2.000000 |
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| 5 | -0.7755921563 | -0.4888924307 | -0.0812858174 | 0.000142 | 2.000000 |
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| 6 | -0.7755922788 | -0.4890226185 | -0.0812976766 | 0.000031 | 2.000000 |
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| 7 | -0.7755922840 | -0.4890374277 | -0.0812990314 | 0.000001 | 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: -1.8594405052 au
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Kinetic energy: 1.0797125134 au
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Potential energy: -2.9391530187 au
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-------------------------------------------------
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Two-electron energy: 0.3695625070 au
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Coulomb energy: 0.9398989661 au
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Exchange energy: -0.4890374277 au
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Correlation energy: -0.0812990314 au
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-------------------------------------------------
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Electronic energy: -1.4898779983 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7755922840 au
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-------------------------------------------------
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KS HOMO energy: -16.605109 eV
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KS LUMO energy: -2.431330 eV
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KS HOMO-LUMO gap: 14.173779 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 0.93628596 -0.46661737 0.21976024 0.00000000 0.00000000
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2 0.29221771 -0.22928494 0.06768626 0.00000000 0.00000000
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3 0.08176079 1.13818720 0.14911894 0.00000000 0.00000000
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4 -0.00164747 -1.21294525 -0.56244238 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -0.01980438 0.00000004
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6 0.00000000 0.00000000 0.00000000 -0.00000004 -0.01980438
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7 0.01736134 0.01483442 0.00693677 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 -0.05552697 0.00000012
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9 0.00000000 0.00000000 0.00000000 -0.00000012 -0.05552697
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10 0.02449059 0.08635903 0.02900582 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 -0.47638652 0.00000104
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12 0.00000000 0.00000000 0.00000000 -0.00000104 -0.47638651
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13 0.00446515 0.55902630 0.21263931 0.00000000 0.00000000
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14 0.00068577 -0.00005756 -0.00522159 0.00000000 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 -0.00376674 0.00000001
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17 0.00068577 -0.00005756 -0.00522159 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00376674
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19 0.00389090 0.00720935 -0.00331260 0.00000000 0.00000000
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20 -0.00118042 -0.00559842 -0.04510503 0.00000000 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 0.01419782 -0.00000003
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23 -0.00118042 -0.00559842 -0.04510503 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000003 0.01419782
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25 0.00548147 0.01424040 -0.01186821 0.00000000 0.00000000
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26 0.93628723 0.46661833 0.21972107 0.00000000 0.00000000
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27 0.29222529 0.22928920 0.06769664 0.00000000 0.00000000
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28 0.08171049 -1.13817905 0.15151776 0.00000000 0.00000000
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29 -0.00164844 1.21292414 -0.56203429 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.01980506 0.00000004
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31 0.00000000 0.00000000 0.00000000 -0.00000004 -0.01980506
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32 -0.01736127 0.01483461 -0.00693862 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000000 -0.05551195 0.00000012
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34 0.00000000 0.00000000 0.00000000 -0.00000012 -0.05551195
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35 -0.02449127 0.08635928 -0.02904743 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 -0.47628624 0.00000104
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37 0.00000000 0.00000000 0.00000000 -0.00000104 -0.47628624
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38 -0.00445434 0.55905242 -0.21320776 0.00000000 0.00000000
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39 0.00068587 0.00005760 -0.00522338 0.00000000 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 0.00376641 -0.00000001
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42 0.00068587 0.00005760 -0.00522338 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000001 0.00376641
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44 0.00389098 -0.00720910 -0.00331173 0.00000000 0.00000000
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45 -0.00117989 0.00560023 -0.04514471 0.00000000 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 -0.01421389 0.00000003
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48 -0.00117989 0.00560023 -0.04514471 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00000000 -0.00000003 -0.01421389
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50 0.00548352 -0.01423772 -0.01188379 0.00000000 0.00000000
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6 7 8 9 10
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1 0.26660591 0.49881929 0.00000000 0.00000000 -0.57649077
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2 -0.26269400 0.24799740 0.00000000 0.00000000 -0.92977910
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3 -1.52822142 -1.96454707 0.00000000 0.00000000 1.50672604
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4 -5.42846388 0.74925302 0.00000000 0.00000000 -0.21057750
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5 0.00000000 0.00000000 -0.00000021 0.01014745 0.00000000
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6 0.00000000 0.00000000 0.01014745 0.00000021 0.00000000
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7 -0.01008958 0.00010357 0.00000000 0.00000000 -0.00629102
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8 0.00000000 0.00000000 0.00000642 -0.31013987 0.00000000
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9 0.00000000 0.00000000 -0.31013987 -0.00000642 0.00000000
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10 -0.17305568 0.16017996 0.00000000 0.00000000 0.07053119
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11 0.00000000 0.00000000 0.00005951 -2.87482970 0.00000000
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12 0.00000000 0.00000000 -2.87482970 -0.00005951 0.00000000
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13 -0.79500523 1.26753579 0.00000000 0.00000000 2.00182277
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14 -0.00518855 0.02910279 0.00000000 0.00000000 -0.04127787
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.00000002 0.00077526 0.00000000
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17 -0.00518855 0.02910279 0.00000000 0.00000000 -0.04127787
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18 0.00000000 0.00000000 0.00077526 0.00000002 0.00000000
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19 -0.01571214 0.03687751 0.00000000 0.00000000 -0.05702602
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20 -0.07090516 0.22215704 0.00000000 0.00000000 -0.48968752
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000632 -0.30530093 0.00000000
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23 -0.07090516 0.22215704 0.00000000 0.00000000 -0.48968752
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24 0.00000000 0.00000000 -0.30530093 -0.00000632 0.00000000
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25 -0.14671752 0.50215552 0.00000000 0.00000000 -0.19930861
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26 -0.26664004 0.49881925 0.00000000 0.00000000 -0.57644423
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27 0.26267783 0.24788853 0.00000000 0.00000000 -0.92957990
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28 1.52829294 -1.96513980 0.00000000 0.00000000 1.50587040
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29 5.42847600 0.74943442 0.00000000 0.00000000 -0.21044815
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30 0.00000000 0.00000000 0.00000021 -0.01014769 0.00000000
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31 0.00000000 0.00000000 -0.01014769 -0.00000021 0.00000000
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32 -0.01008931 -0.00010280 0.00000000 0.00000000 0.00629227
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33 0.00000000 0.00000000 -0.00000642 0.31015040 0.00000000
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34 0.00000000 0.00000000 0.31015040 0.00000642 0.00000000
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35 -0.17304747 -0.16013237 0.00000000 0.00000000 -0.07055520
|
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36 0.00000000 0.00000000 -0.00005952 2.87483925 0.00000000
|
|
37 0.00000000 0.00000000 2.87483925 0.00005952 0.00000000
|
|
38 -0.79494862 -1.26740894 0.00000000 0.00000000 -2.00170060
|
|
39 0.00518763 0.02910437 0.00000000 0.00000000 -0.04127613
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 -0.00000002 0.00077501 0.00000000
|
|
42 0.00518763 0.02910437 0.00000000 0.00000000 -0.04127613
|
|
43 0.00000000 0.00000000 0.00077501 0.00000002 0.00000000
|
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44 0.01571074 0.03687645 0.00000000 0.00000000 -0.05702401
|
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45 0.07089795 0.22217736 0.00000000 0.00000000 -0.48963948
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000632 -0.30529612 0.00000000
|
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48 0.07089795 0.22217736 0.00000000 0.00000000 -0.48963948
|
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49 0.00000000 0.00000000 -0.30529612 -0.00000632 0.00000000
|
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50 0.14669351 0.50214811 0.00000000 0.00000000 -0.19924871
|
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11 12 13 14 15
|
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1 0.55388060 -0.79970911 0.00000000 0.00000000 0.00000000
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2 3.13631220 -2.20654331 -0.00000000 0.00000000 0.00000000
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3 55.13142384 86.92489071 -0.00000006 0.00000000 0.00000000
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4 3.99067677 -0.39196102 -0.00000000 0.00000000 0.00000000
|
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01844449
|
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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7 0.00043763 0.04106045 0.00000000 0.00000000 0.00000000
|
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.62883835
|
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000013
|
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10 1.20489296 0.78601515 -0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.43074833
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000009
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13 13.47149422 18.26404080 -0.00000001 0.00000000 0.00000000
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14 -0.00537884 -0.07928909 -0.02412736 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.02785928 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00424325
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17 -0.00537884 -0.07928909 0.02412736 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.04591628 -0.02001940 0.00000000 0.00000000 0.00000000
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20 -0.32138935 -1.97580329 0.46762221 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 -0.53996336 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.16214166
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23 -0.32138935 -1.97580329 -0.46762220 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000003
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25 0.40318111 -1.46857175 0.00000000 0.00000000 0.00000000
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26 -0.55389724 0.79971893 -0.00000000 0.00000000 0.00000000
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27 -3.13634771 2.20656933 0.00000000 0.00000000 0.00000000
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28 -55.13136552 -86.92488475 0.00000006 0.00000000 0.00000000
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29 -3.99069441 0.39195319 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01844587
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00043808 0.04105969 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.62885977
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000013
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35 1.20488594 0.78601822 -0.00000000 0.00000000 0.00000000
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.43071325
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000009
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38 13.47142600 18.26409001 -0.00000001 0.00000000 0.00000000
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39 0.00537727 0.07928744 -0.02412666 0.00000000 0.00000000
|
|
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|
|
16 0.00000281 -1.00107547 -0.00000690 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00382913 -1.76784685
|
|
18 0.61385972 0.00000690 -1.00107547 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63537366 -1.28552309
|
|
20 0.00000000 0.00000000 0.00000000 0.25494850 -1.40293491
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000171 -1.03149345 -0.00000711 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25494850 -1.40293491
|
|
24 -0.37379465 0.00000711 -1.03149345 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77666448 -0.89992456
|
|
26 0.00000000 0.00000000 0.00000000 3.95940364 -4.73512771
|
|
27 0.00000000 0.00000000 0.00000000 20.03810246 3.97926237
|
|
28 0.00000000 0.00000000 0.00000000 10.58400876 2.00744698
|
|
29 0.00000000 0.00000000 0.00000000 0.74945135 -0.16370853
|
|
30 -0.00000317 -0.61262217 -0.00000422 0.00000000 0.00000000
|
|
31 -0.69297378 0.00000422 -0.61262217 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.28188807 0.09565265
|
|
33 0.00000219 3.28992407 0.00002268 0.00000000 0.00000000
|
|
34 0.47746478 -0.00002268 3.28992407 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98417113 -0.65581448
|
|
36 -0.00000052 0.75986332 0.00000524 0.00000000 0.00000000
|
|
37 -0.11450820 -0.00000524 0.75986332 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87502927 -0.38771985
|
|
39 0.00000000 0.00000000 0.00000000 -0.00383015 -1.76784728
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00000281 -1.00106498 -0.00000690 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00383015 -1.76784728
|
|
43 -0.61387815 0.00000690 -1.00106498 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63537475 -1.28552290
|
|
45 0.00000000 0.00000000 0.00000000 -0.25494896 -1.40294041
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000171 -1.03149968 -0.00000711 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25494896 -1.40294041
|
|
49 0.37377647 0.00000711 -1.03149968 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77666182 -0.89992605
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.58520910 -6.00011453 14.51139087
|
|
2 0.00000000 0.00000000 -19.23884900 0.29103770 9.67570913
|
|
3 0.00000000 0.00000000 -31.59381574 0.35043962 -4.44590832
|
|
4 0.00000000 0.00000000 0.35826384 -0.04021366 0.65551478
|
|
5 -1.11665192 0.00000923 0.00000000 0.00000000 0.00000000
|
|
6 0.00000923 1.11665192 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.42021923 -0.19755139 3.00383859
|
|
8 0.09175966 -0.00000076 0.00000000 0.00000000 0.00000000
|
|
9 -0.00000076 -0.09175966 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.37849975 1.13230740 6.07039245
|
|
11 0.47877027 -0.00000396 0.00000000 0.00000000 0.00000000
|
|
12 -0.00000396 -0.47877027 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.06743278 0.03437152 -0.26315131
|
|
14 0.00000000 0.00000000 1.77837014 -0.52131697 0.85055598
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -1.30735385 0.00001081 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77837014 -0.52131697 0.85055598
|
|
18 0.00001081 1.30735385 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.60114369 1.20942289 3.61844980
|
|
20 0.00000000 0.00000000 3.30184876 -0.22648514 1.02718630
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.31038786 -0.00000257 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.30184876 -0.22648514 1.02718630
|
|
24 -0.00000257 -0.31038786 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35049230 0.10059691 1.86868767
|
|
26 0.00000000 0.00000000 -2.58521883 -6.00011185 -14.51139372
|
|
27 0.00000000 0.00000000 19.23885045 0.29099263 -9.67570897
|
|
28 0.00000000 0.00000000 31.59381649 0.35039597 4.44590881
|
|
29 0.00000000 0.00000000 -0.35826373 -0.04021389 -0.65551480
|
|
30 1.11665225 -0.00000923 0.00000000 0.00000000 0.00000000
|
|
31 -0.00000923 -1.11665225 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.42021871 0.19755003 3.00383869
|
|
33 -0.09175970 0.00000076 0.00000000 0.00000000 0.00000000
|
|
34 0.00000076 0.09175970 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.37850184 -1.13228786 6.07039217
|
|
36 -0.47877030 0.00000396 0.00000000 0.00000000 0.00000000
|
|
37 0.00000396 0.47877030 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.06743312 -0.03436254 -0.26315113
|
|
39 0.00000000 0.00000000 -1.77837117 -0.52131442 -0.85055611
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.30735308 0.00001081 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77837117 -0.52131442 -0.85055611
|
|
43 0.00001081 1.30735308 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.60114252 1.20942223 -3.61844924
|
|
45 0.00000000 0.00000000 -3.30184955 -0.22648075 -1.02718651
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.31038757 -0.00000257 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.30184955 -0.22648075 -1.02718651
|
|
49 -0.00000257 -0.31038757 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35049217 0.10059696 -1.86868794
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.61022651
|
|
2 -0.08934972
|
|
3 -0.03279886
|
|
4 0.02418607
|
|
5 0.02418607
|
|
6 0.02735600
|
|
7 0.12656285
|
|
8 0.16290348
|
|
9 0.16290348
|
|
10 0.19090408
|
|
11 0.23197911
|
|
12 0.34593023
|
|
13 0.53702969
|
|
14 0.53703426
|
|
15 0.57158157
|
|
16 0.57158157
|
|
17 0.57510271
|
|
18 0.64788068
|
|
19 0.64788068
|
|
20 0.72496604
|
|
21 0.78169333
|
|
22 0.81633647
|
|
23 0.81633946
|
|
24 0.82822275
|
|
25 0.82822275
|
|
26 0.98131193
|
|
27 1.43747304
|
|
28 1.56904285
|
|
29 1.56904285
|
|
30 1.96770818
|
|
31 2.43287910
|
|
32 2.59257789
|
|
33 2.98734364
|
|
34 2.98734364
|
|
35 3.05175442
|
|
36 3.05175678
|
|
37 3.67380871
|
|
38 3.85782983
|
|
39 3.85783190
|
|
40 3.86315421
|
|
41 3.86315421
|
|
42 3.96186871
|
|
43 3.96186871
|
|
44 4.59492447
|
|
45 4.98388694
|
|
46 5.14507166
|
|
47 5.14507166
|
|
48 5.17502308
|
|
49 5.38567214
|
|
50 9.29230441
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7755922840 au
|
|
GIC Ensemble energy: -0.6560576029 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3542364809 au
|
|
Kinetic energy state 2: 0.7762912863 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.9073998042 au
|
|
Potential energy state 2: -1.8689855189 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4465526576 au
|
|
Hartree energy state 2: 0.6315652673 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6743858214 au
|
|
Exchange energy state 2: -0.2841786767 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0955670106 au
|
|
Correlation energy state 2: -0.0655291596 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0639938947 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0639938947 au
|
|
|
|
x ensemble derivative state 2: -0.0707300942 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.0707300942 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0982838888 au
|
|
Individual energy state 2: -0.1672811816 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9310027072 au
|
|
|
|
x energy contribution : 0.3902071447 au
|
|
c energy contribution : 0.0300378510 au
|
|
xc energy contribution : 0.4202449957 au
|
|
|
|
x ensemble derivative : -0.1347239889 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1347239889 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 25.3338740514 eV
|
|
|
|
x energy contribution : 10.6180772410 eV
|
|
c energy contribution : 0.8173715595 eV
|
|
xc energy contribution : 11.4354488006 eV
|
|
|
|
x ensemble derivative : -3.6660264676 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.6660264676 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 49.403 seconds
|
|
|