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 0.72500000
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2 0.27500000
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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 0.014925 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 0.920353 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.399 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 | 15.0158282276 | -0.7916133742 | -0.1032576633 | 0.101594 | 2.000013 |
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| 2 | -0.9333785170 | -0.4534410963 | -0.0787296901 | 0.050923 | 2.000000 |
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| 3 | -0.9445326935 | -0.4873667236 | -0.0822607361 | 0.018940 | 2.000000 |
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| 4 | -0.9463522218 | -0.5065733980 | -0.0843344760 | 0.000484 | 2.000000 |
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| 5 | -0.9463542373 | -0.5067691527 | -0.0843717180 | 0.000077 | 2.000000 |
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| 6 | -0.9463542591 | -0.5067514125 | -0.0843702442 | 0.000018 | 2.000000 |
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| 7 | -0.9463542601 | -0.5067510458 | -0.0843703249 | 0.000002 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.1118050540 au
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Kinetic energy: 1.0693951376 au
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Potential energy: -3.1812001916 au
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-------------------------------------------------
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Two-electron energy: 0.4511650796 au
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Coulomb energy: 1.0422864503 au
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Exchange energy: -0.5067510458 au
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Correlation energy: -0.0843703249 au
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-------------------------------------------------
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Electronic energy: -1.6606399744 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9463542601 au
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-------------------------------------------------
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KS HOMO energy: -14.412476 eV
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KS LUMO energy: -1.588712 eV
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KS HOMO-LUMO gap: 12.823764 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 -0.88728129 -0.36446228 -0.18178330 -0.26589644 0.00000000
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2 -0.28963145 -0.17529616 -0.04131363 0.42688192 0.00000000
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3 -0.09478544 1.71890692 -0.29330040 2.89052081 0.00000000
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4 0.00004589 -2.01230208 0.61302967 5.38378798 0.00000000
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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 0.01938180
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7 -0.01438243 0.01160829 -0.00597264 0.01061695 0.00000000
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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 0.03410457
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10 -0.02106184 0.07503709 -0.01981398 0.22425000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.48928284
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13 -0.00257109 0.65007165 -0.17530374 1.24122710 0.00000000
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14 -0.00038791 -0.00020093 0.00742856 0.00699660 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 0.00000000
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17 -0.00038791 -0.00020093 0.00742856 0.00699660 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00307496
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19 -0.00270287 0.00444490 0.00687820 0.01836835 0.00000000
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20 -0.00198946 -0.01496998 0.06355862 0.09250899 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 0.00000000
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23 -0.00198947 -0.01497003 0.06355863 0.09250896 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00921922
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25 -0.00642284 0.00595016 0.03740010 0.19518045 0.00000000
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26 -0.88727962 0.36446158 -0.18179430 0.26589116 0.00000000
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27 -0.28962879 0.17529611 -0.04130924 -0.42688506 0.00000000
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28 -0.09479580 -1.71891347 -0.29285604 -2.89051135 0.00000000
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29 0.00004560 2.01231295 0.61308526 -5.38378277 0.00000000
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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 0.01938165
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32 0.01438247 0.01160827 0.00597216 0.01061696 0.00000000
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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 0.03410720
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35 0.02106174 0.07503696 0.01980421 0.22425080 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.48929976
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38 0.00257341 0.65006891 0.17519390 1.24123280 0.00000000
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39 -0.00038790 0.00020102 0.00742822 -0.00699675 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 0.00000000
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42 -0.00038791 0.00020102 0.00742822 -0.00699675 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00307499
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44 -0.00270288 -0.00444484 0.00687842 -0.01836857 0.00000000
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45 -0.00198926 0.01497066 0.06355120 -0.09251032 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 -0.00000000
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48 -0.00198927 0.01497072 0.06355122 -0.09251029 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00921585
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50 -0.00642244 -0.00595015 0.03739805 -0.19518421 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50185981 0.00000000 0.00000000 -0.60055645
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2 0.00000000 0.22481187 0.00000000 0.00000000 -0.96654188
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3 0.00000000 -1.97751889 0.00000000 0.00000000 1.61847825
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4 0.00000000 0.71440623 0.00000000 0.00000000 -0.22695078
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5 0.01938180 0.00000000 -0.00000000 -0.01180034 0.00000000
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6 0.00000000 0.00000000 -0.01180034 0.00000000 0.00000000
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7 0.00000000 -0.00222022 0.00000000 0.00000000 -0.00620395
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8 0.03410457 0.00000000 0.00000000 0.32573556 0.00000000
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9 0.00000000 0.00000000 0.32573552 -0.00000000 0.00000000
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10 0.00000000 0.16691982 0.00000000 0.00000000 0.06870170
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11 0.48928286 0.00000000 0.00000003 2.92933511 0.00000000
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12 0.00000001 0.00000000 2.92933503 -0.00000003 0.00000000
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13 0.00000000 1.38334926 0.00000000 0.00000000 1.98114116
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14 0.00000000 0.03010754 0.00000000 0.00000000 -0.04436076
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00307496 0.00000000 0.00000000 -0.00053111 0.00000000
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17 0.00000000 0.03010754 0.00000000 0.00000000 -0.04436076
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18 0.00000000 0.00000000 -0.00053111 0.00000000 0.00000000
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19 0.00000000 0.03681357 0.00000000 0.00000000 -0.05946677
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20 0.00000000 0.22246776 0.00000000 0.00000000 -0.52081894
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00921920 0.00000000 0.00000000 0.33107340 0.00000000
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23 0.00000000 0.22246775 0.00000000 0.00000000 -0.52081892
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24 -0.00000000 0.00000000 0.33107336 -0.00000000 0.00000000
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25 0.00000000 0.54269901 0.00000000 0.00000000 -0.21974133
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26 0.00000000 0.50185942 0.00000000 0.00000000 -0.60056041
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27 0.00000000 0.22483438 0.00000000 0.00000000 -0.96655052
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28 0.00000000 -1.97735245 0.00000000 0.00000000 1.61892968
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29 0.00000000 0.71438566 0.00000000 0.00000000 -0.22694047
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30 0.01938165 0.00000000 0.00000000 0.01180026 0.00000000
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31 0.00000000 0.00000000 0.01180026 -0.00000000 0.00000000
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32 0.00000000 0.00222006 0.00000000 0.00000000 0.00620373
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33 0.03410719 0.00000000 -0.00000000 -0.32573377 0.00000000
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34 0.00000000 0.00000000 -0.32573373 0.00000000 0.00000000
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35 0.00000000 -0.16692940 0.00000000 0.00000000 -0.06870638
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36 0.48929974 0.00000000 -0.00000003 -2.92933382 0.00000000
|
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37 0.00000001 0.00000000 -2.92933374 0.00000003 0.00000000
|
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38 0.00000000 -1.38338766 0.00000000 0.00000000 -1.98123878
|
|
39 0.00000000 0.03010728 0.00000000 0.00000000 -0.04436109
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00307499 0.00000000 0.00000000 -0.00053112 0.00000000
|
|
42 0.00000000 0.03010728 0.00000000 0.00000000 -0.04436109
|
|
43 0.00000000 0.00000000 -0.00053113 0.00000000 0.00000000
|
|
44 0.00000000 0.03681385 0.00000000 0.00000000 -0.05946679
|
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45 0.00000000 0.22246462 0.00000000 0.00000000 -0.52082896
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00921583 0.00000000 0.00000000 0.33107419 0.00000000
|
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48 0.00000000 0.22246460 0.00000000 0.00000000 -0.52082894
|
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49 0.00000000 0.00000000 0.33107415 -0.00000000 0.00000000
|
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50 0.00000000 0.54270156 0.00000000 0.00000000 -0.21974756
|
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11 12 13 14 15
|
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1 -0.49314530 0.84698739 0.00000004 0.00000000 -0.06590574
|
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2 -3.14568452 2.50107955 0.00000002 0.00000000 0.63214324
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3 -62.65641603 -82.76442892 -0.00000016 0.00000000 2.13957238
|
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4 -3.73357776 0.62997630 0.00000004 0.00000000 -0.38177956
|
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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7 -0.00431536 -0.04154395 -0.00000000 0.00000000 0.06876678
|
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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 -1.32876480 -0.70082454 0.00000001 0.00000000 -0.34925171
|
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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 -15.04451974 -17.21638844 0.00000006 0.00000000 -1.77299070
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14 0.01170827 0.08190464 0.02684949 0.00000000 -0.06565696
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15 0.00000000 0.00000000 0.00000000 -0.03100306 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01170827 0.08190465 -0.02684946 0.00000000 -0.06565696
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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19 -0.04883690 0.02666131 0.00000001 0.00000000 -0.07936738
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20 0.47227205 2.01018944 -0.46861444 -0.00000000 -0.36841304
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21 0.00000000 0.00000000 -0.00000000 0.54110942 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.47227203 2.01018937 0.46861460 0.00000000 -0.36841299
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.33344481 1.54845678 0.00000013 0.00000000 -1.88895004
|
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26 0.49314576 -0.84698717 0.00000005 0.00000000 -0.06590893
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27 3.14568398 -2.50107616 0.00000001 0.00000000 0.63216389
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28 62.65641852 82.76443125 -0.00000042 0.00000000 2.13967395
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29 3.73357536 -0.62997759 0.00000004 0.00000000 -0.38177017
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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 -0.00431534 -0.04154401 0.00000000 0.00000000 -0.06876698
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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 -1.32876579 -0.70082397 -0.00000000 0.00000000 0.34924481
|
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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 -15.04451705 -17.21638364 -0.00000000 0.00000000 1.77296394
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39 -0.01170831 -0.08190505 0.02684956 0.00000000 -0.06565710
|
|
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20 0.00000000 0.00000000 0.00000000 0.26233142 -1.39395929
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.37136503 -0.00000003 1.01955840 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26233143 -1.39395929
|
|
24 0.00000002 1.01955840 0.00000003 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76462756 -0.89182804
|
|
26 0.00000000 0.00000000 0.00000000 3.98312302 -4.80584349
|
|
27 0.00000000 0.00000000 0.00000000 20.03170980 3.96527326
|
|
28 0.00000000 0.00000000 0.00000000 10.57712932 1.99354290
|
|
29 0.00000000 0.00000000 0.00000000 0.74318305 -0.16279276
|
|
30 0.69255835 -0.00000002 0.60084195 0.00000000 0.00000000
|
|
31 0.00000003 0.60084195 0.00000002 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26834478 0.09916158
|
|
33 -0.47497169 0.00000009 -3.26891873 0.00000000 0.00000000
|
|
34 -0.00000002 -3.26891873 -0.00000009 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97978491 -0.67518937
|
|
36 0.11351957 0.00000002 -0.74666686 0.00000000 0.00000000
|
|
37 0.00000000 -0.74666687 -0.00000002 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86784347 -0.38142239
|
|
39 0.00000000 0.00000000 0.00000000 -0.00902212 -1.77428669
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.61394812 -0.00000003 1.01399294 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00902209 -1.77428668
|
|
43 0.00000003 1.01399294 0.00000003 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64477402 -1.24906463
|
|
45 0.00000000 0.00000000 0.00000000 -0.26233058 -1.39394813
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37137769 -0.00000003 1.01955404 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26233060 -1.39394813
|
|
49 -0.00000002 1.01955404 0.00000003 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76462920 -0.89182289
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61259366 -5.89458897 14.49073286
|
|
2 0.00000000 0.00000000 -18.94689641 0.21356204 9.68251420
|
|
3 0.00000000 0.00000000 -31.19801436 0.30892744 -4.34657470
|
|
4 0.00000000 0.00000000 0.35974052 -0.03687500 0.65105919
|
|
5 -0.00000006 1.12266832 0.00000000 0.00000000 0.00000000
|
|
6 -1.12266832 -0.00000006 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40252261 -0.18587238 3.00627617
|
|
8 0.00000001 -0.11291019 0.00000000 0.00000000 0.00000000
|
|
9 0.11291020 0.00000001 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.23902091 1.10164985 6.06504381
|
|
11 0.00000002 -0.47940055 0.00000000 0.00000000 0.00000000
|
|
12 0.47940055 0.00000002 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.98467115 0.02278338 -0.24706173
|
|
14 0.00000000 0.00000000 1.77614675 -0.48120141 0.84300132
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00000006 1.29728726 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77614672 -0.48120140 0.84300132
|
|
18 -1.29728726 -0.00000006 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62643254 1.23336999 3.60943241
|
|
20 0.00000000 0.00000000 3.27177461 -0.19619423 1.01428369
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000002 -0.31472306 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.27177463 -0.19619423 1.01428369
|
|
24 0.31472306 0.00000002 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35358059 0.11140215 1.85677180
|
|
26 0.00000000 0.00000000 -2.61260751 -5.89458872 -14.49073226
|
|
27 0.00000000 0.00000000 18.94690826 0.21357301 -9.68251418
|
|
28 0.00000000 0.00000000 31.19802011 0.30893481 4.34657468
|
|
29 0.00000000 0.00000000 -0.35974102 -0.03687466 -0.65105919
|
|
30 0.00000006 -1.12266834 0.00000000 0.00000000 0.00000000
|
|
31 1.12266834 0.00000006 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40252244 0.18587306 3.00627621
|
|
33 -0.00000001 0.11291027 0.00000000 0.00000000 0.00000000
|
|
34 -0.11291027 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.23902272 -1.10165529 6.06504375
|
|
36 -0.00000002 0.47940051 0.00000000 0.00000000 0.00000000
|
|
37 -0.47940051 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.98467213 -0.02278520 -0.24706184
|
|
39 0.00000000 0.00000000 -1.77615210 -0.48120149 -0.84300134
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00000006 1.29728756 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77615206 -0.48120149 -0.84300134
|
|
43 -1.29728756 -0.00000006 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62643616 1.23337083 -3.60943264
|
|
45 0.00000000 0.00000000 -3.27177860 -0.19619459 -1.01428372
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000002 -0.31472314 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.27177862 -0.19619459 -1.01428372
|
|
49 0.31472314 0.00000002 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35358329 0.11140292 -1.85677169
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.52964873
|
|
2 -0.05838409
|
|
3 -0.02408428
|
|
4 0.03739088
|
|
5 0.04703193
|
|
6 0.04703196
|
|
7 0.14143613
|
|
8 0.17770480
|
|
9 0.17770483
|
|
10 0.20315928
|
|
11 0.24993634
|
|
12 0.36369341
|
|
13 0.56242740
|
|
14 0.56242758
|
|
15 0.60421363
|
|
16 0.61560104
|
|
17 0.61560108
|
|
18 0.67542630
|
|
19 0.67542633
|
|
20 0.75237649
|
|
21 0.81325898
|
|
22 0.84364828
|
|
23 0.84364859
|
|
24 0.85332336
|
|
25 0.85332339
|
|
26 1.01125336
|
|
27 1.48225036
|
|
28 1.61161648
|
|
29 1.61161653
|
|
30 2.00690498
|
|
31 2.48555529
|
|
32 2.64752609
|
|
33 3.07099207
|
|
34 3.07099209
|
|
35 3.11844370
|
|
36 3.11844499
|
|
37 3.74764507
|
|
38 3.92117344
|
|
39 3.92117562
|
|
40 3.92815050
|
|
41 3.92815054
|
|
42 4.02213378
|
|
43 4.02213382
|
|
44 4.65793764
|
|
45 5.04331148
|
|
46 5.22201801
|
|
47 5.22201805
|
|
48 5.24314177
|
|
49 5.46320954
|
|
50 9.37004836
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9463542601 au
|
|
GIC Ensemble energy: -0.8352535616 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2647464440 au
|
|
Kinetic energy state 2: 0.5543780570 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8032131216 au
|
|
Potential energy state 2: -1.5413479218 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3955331812 au
|
|
Hartree energy state 2: 0.5150021692 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6389822998 au
|
|
Exchange energy state 2: -0.1581413851 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0957800083 au
|
|
Correlation energy state 2: -0.0542902559 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0406296647 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0406296647 au
|
|
|
|
x ensemble derivative state 2: -0.1071145706 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1071145706 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1227804255 au
|
|
Individual energy state 2: -0.0772281929 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0455522326 au
|
|
|
|
x energy contribution : 0.4808409147 au
|
|
c energy contribution : 0.0414897525 au
|
|
xc energy contribution : 0.5223306672 au
|
|
|
|
x ensemble derivative : -0.1477442353 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1477442353 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 28.4509254041 eV
|
|
|
|
x energy contribution : 13.0843477453 eV
|
|
c energy contribution : 1.1289936700 eV
|
|
xc energy contribution : 14.2133414153 eV
|
|
|
|
x ensemble derivative : -4.0203254198 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.0203254198 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 44.558 seconds
|
|
|