940 lines
60 KiB
Plaintext
940 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.92500000
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2 0.07500000
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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 0.017939 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 1.057879 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.451 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 | 16.6455894325 | -0.7939001645 | -0.1045299869 | 0.051649 | 2.000018 |
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| 2 | -1.0891599662 | -0.5293317570 | -0.0892191264 | 0.025796 | 2.000000 |
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| 3 | -1.0904311239 | -0.5367966031 | -0.0899461398 | 0.014524 | 2.000000 |
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| 4 | -1.0907963415 | -0.5398945999 | -0.0903173051 | 0.002226 | 2.000000 |
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| 5 | -1.0908084974 | -0.5412912876 | -0.0904517140 | 0.000026 | 2.000000 |
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| 6 | -1.0908085050 | -0.5412901993 | -0.0904526199 | 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: -2.3835905908 au
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Kinetic energy: 1.0908571167 au
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Potential energy: -3.4744477074 au
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-------------------------------------------------
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Two-electron energy: 0.5784963715 au
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Coulomb energy: 1.2102391907 au
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Exchange energy: -0.5412901993 au
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Correlation energy: -0.0904526199 au
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-------------------------------------------------
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Electronic energy: -1.8050942192 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0908085050 au
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-------------------------------------------------
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KS HOMO energy: -11.557507 eV
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KS LUMO energy: -0.529977 eV
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KS HOMO-LUMO gap: 11.027530 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 -0.83034991 -0.25350652 0.14019317 0.25067602 0.00000000
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2 -0.28181906 -0.20457400 0.02386786 -0.70514724 0.00000000
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3 -0.11762357 1.04678917 0.47655083 -5.32661129 0.00000000
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4 -0.00329700 -3.24757283 -0.67603764 -5.00573140 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112275
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01945269
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7 -0.01152597 0.00766169 0.00550010 -0.01113945 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00047230
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00818299
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10 -0.01345077 0.03299607 0.00463775 -0.32103254 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02905432
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50339280
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13 -0.00113325 0.36227441 0.07463256 -1.95153177 0.00000000
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14 -0.00005863 -0.00141370 -0.01050214 -0.00911482 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 0.00012225
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17 -0.00005871 -0.00141372 -0.01050212 -0.00911479 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211806
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19 -0.00122262 -0.00027625 -0.01111076 -0.02282113 0.00000000
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20 -0.00489296 -0.03775250 -0.08358625 -0.10441542 0.00000000
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21 0.00000001 0.00000001 0.00000000 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017044
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23 -0.00489304 -0.03775264 -0.08358632 -0.10441529 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00295300
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25 -0.00480777 -0.03232763 -0.08278887 -0.26061990 0.00000000
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26 -0.83034991 0.25350652 0.14019317 -0.25067602 0.00000000
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27 -0.28181906 0.20457400 0.02386786 0.70514724 0.00000000
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28 -0.11762357 -1.04678917 0.47655083 5.32661129 0.00000000
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29 -0.00329700 3.24757283 -0.67603764 5.00573140 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112275
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01945269
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32 0.01152597 0.00766169 -0.00550010 -0.01113945 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00047230
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00818299
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35 0.01345077 0.03299607 -0.00463775 -0.32103254 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02905432
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50339280
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38 0.00113325 0.36227441 -0.07463256 -1.95153177 0.00000000
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39 -0.00005863 0.00141370 -0.01050214 0.00911482 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 -0.00012225
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42 -0.00005871 0.00141372 -0.01050212 0.00911479 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00211806
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44 -0.00122262 0.00027625 -0.01111076 0.02282113 0.00000000
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45 -0.00489296 0.03775250 -0.08358625 0.10441542 0.00000000
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46 0.00000001 -0.00000001 0.00000000 0.00000001 0.00000000
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||
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00017044
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48 -0.00489304 0.03775264 -0.08358632 0.10441529 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00295300
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50 -0.00480777 0.03232763 -0.08278887 0.26061990 0.00000000
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|
6 7 8 9 10
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1 0.00000000 0.52763588 0.00000000 0.00000000 0.60977203
|
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2 0.00000000 0.22561422 0.00000000 0.00000000 1.00008241
|
||
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3 0.00000000 -2.02538935 0.00000000 0.00000000 -1.69255360
|
||
|
4 0.00000000 0.66876129 0.00000000 0.00000000 0.22833943
|
||
|
5 -0.01945268 0.00000000 0.00079112 -0.01355428 0.00000000
|
||
|
6 -0.00112275 0.00000000 -0.01355427 -0.00079112 0.00000000
|
||
|
7 0.00000000 -0.00507438 0.00000000 0.00000000 0.00579325
|
||
|
8 -0.00818300 0.00000000 -0.01994264 0.34167760 0.00000000
|
||
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9 -0.00047230 0.00000000 0.34167763 0.01994264 0.00000000
|
||
|
10 0.00000000 0.17656472 0.00000000 0.00000000 -0.07230097
|
||
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11 -0.50339281 0.00000000 -0.17360126 2.97431309 0.00000000
|
||
|
12 -0.02905432 0.00000000 2.97431306 0.17360126 0.00000000
|
||
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13 0.00000000 1.44438889 0.00000000 0.00000000 -2.00217427
|
||
|
14 0.00000000 0.03219770 0.00000000 0.00000000 0.04710179
|
||
|
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 -0.00211806 0.00000000 0.00000719 -0.00012314 0.00000000
|
||
|
17 0.00000000 0.03219773 0.00000000 0.00000000 0.04710184
|
||
|
18 -0.00012225 0.00000000 -0.00012313 -0.00000719 0.00000000
|
||
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19 0.00000000 0.03861341 0.00000000 0.00000000 0.06143703
|
||
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20 0.00000000 0.23715319 0.00000000 0.00000000 0.55369891
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||
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
||
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22 0.00295315 0.00000000 -0.02072258 0.35504023 0.00000000
|
||
|
23 0.00000000 0.23715312 0.00000000 0.00000000 0.55369861
|
||
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24 0.00017045 0.00000000 0.35504022 0.02072258 0.00000000
|
||
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25 0.00000000 0.59699160 0.00000000 0.00000000 0.23357077
|
||
|
26 0.00000000 0.52763588 0.00000000 0.00000000 0.60977203
|
||
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27 0.00000000 0.22561422 0.00000000 0.00000000 1.00008241
|
||
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28 0.00000000 -2.02538935 0.00000000 0.00000000 -1.69255360
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||
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29 0.00000000 0.66876129 0.00000000 0.00000000 0.22833943
|
||
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30 -0.01945268 0.00000000 -0.00079112 0.01355428 0.00000000
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||
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31 -0.00112275 0.00000000 0.01355427 0.00079112 0.00000000
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32 0.00000000 0.00507438 0.00000000 0.00000000 -0.00579325
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33 -0.00818300 0.00000000 0.01994264 -0.34167760 0.00000000
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34 -0.00047230 0.00000000 -0.34167763 -0.01994264 0.00000000
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35 0.00000000 -0.17656472 0.00000000 0.00000000 0.07230097
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36 -0.50339281 0.00000000 0.17360126 -2.97431309 0.00000000
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37 -0.02905432 0.00000000 -2.97431306 -0.17360126 0.00000000
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38 0.00000000 -1.44438889 0.00000000 0.00000000 2.00217427
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39 0.00000000 0.03219770 0.00000000 0.00000000 0.04710179
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
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41 0.00211806 0.00000000 0.00000719 -0.00012314 0.00000000
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42 0.00000000 0.03219773 0.00000000 0.00000000 0.04710184
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43 0.00012225 0.00000000 -0.00012313 -0.00000719 0.00000000
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44 0.00000000 0.03861341 0.00000000 0.00000000 0.06143703
|
||
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45 0.00000000 0.23715319 0.00000000 0.00000000 0.55369891
|
||
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
||
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47 -0.00295315 0.00000000 -0.02072258 0.35504023 0.00000000
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48 0.00000000 0.23715312 0.00000000 0.00000000 0.55369861
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||
|
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||
|
39 0.56548655 -0.68793144 0.00000000 0.00000000 0.59137518
|
||
|
40 0.00000002 -0.00000000 0.00000000 0.00000000 0.00246122
|
||
|
41 0.00000000 0.00000000 0.01867239 0.33071287 0.00000000
|
||
|
42 0.56548625 -0.68793141 0.00000000 0.00000000 -0.59137575
|
||
|
43 0.00000000 0.00000000 -0.33071285 0.01867240 0.00000000
|
||
|
44 0.91198322 0.23895486 0.00000000 0.00000000 -0.00000031
|
||
|
45 1.57138804 -4.12205079 0.00000000 0.00000000 -0.21300943
|
||
|
46 -0.00000001 -0.00000000 0.00000000 0.00000000 -0.00088651
|
||
|
47 0.00000000 0.00000000 -0.00903404 -0.16000490 0.00000000
|
||
|
48 1.57138815 -4.12205078 0.00000000 0.00000000 0.21300843
|
||
|
49 0.00000000 0.00000000 0.16000489 -0.00903404 0.00000000
|
||
|
50 0.81849111 -1.40432198 0.00000000 0.00000000 -0.00000029
|
||
|
36 37 38 39 40
|
||
|
1 -0.00000023 -0.12655508 -0.00000038 -0.00000004 0.00000000
|
||
|
2 0.00000010 -1.80924398 -0.00000925 -0.00000102 0.00000000
|
||
|
3 0.00000008 -0.58548492 -0.00001049 -0.00000116 0.00000000
|
||
|
4 -0.00000001 0.08108750 -0.00000013 -0.00000001 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03950134
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065486
|
||
|
7 0.00000000 -1.00377883 0.00000000 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696642
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47149006
|
||
|
10 0.00000002 2.15604636 -0.00000419 -0.00000046 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00641398
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11214425
|
||
|
13 0.00000002 0.72090405 -0.00000226 -0.00000025 0.00000000
|
||
|
14 -0.00213151 0.04428155 -0.82002310 0.00237821 0.00000000
|
||
|
15 0.68286157 0.00000000 -0.00274608 -0.94688143 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03507158
|
||
|
17 0.00213145 0.04428151 0.82002365 -0.00237815 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61320337
|
||
|
19 -0.00000003 0.52744149 -0.00000026 -0.00000003 0.00000000
|
||
|
20 0.00076769 0.11062050 0.45792154 -0.00132794 0.00000000
|
||
|
21 -0.24596154 -0.00000000 0.00153348 0.52876140 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02104419
|
||
|
23 -0.00076780 0.11062050 -0.45791991 0.00132812 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36794371
|
||
|
25 -0.00000003 1.53740334 -0.00000021 -0.00000002 0.00000000
|
||
|
26 -0.00000023 -0.12655508 0.00000038 0.00000004 0.00000000
|
||
|
27 0.00000010 -1.80924398 0.00000925 0.00000102 0.00000000
|
||
|
28 0.00000008 -0.58548492 0.00001049 0.00000116 0.00000000
|
||
|
29 -0.00000001 0.08108750 0.00000013 0.00000001 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03950134
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065486
|
||
|
32 -0.00000000 1.00377883 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696642
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47149006
|
||
|
35 -0.00000002 -2.15604636 -0.00000419 -0.00000046 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00641398
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11214425
|
||
|
38 -0.00000002 -0.72090405 -0.00000226 -0.00000025 0.00000000
|
||
|
39 -0.00213151 0.04428155 0.82002310 -0.00237821 0.00000000
|
||
|
40 0.68286157 0.00000000 0.00274608 0.94688143 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03507158
|
||
|
42 0.00213145 0.04428151 -0.82002365 0.00237815 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61320337
|
||
|
44 -0.00000003 0.52744149 0.00000026 0.00000003 0.00000000
|
||
|
45 0.00076769 0.11062050 -0.45792154 0.00132794 0.00000000
|
||
|
46 -0.24596154 -0.00000000 -0.00153348 -0.52876140 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02104419
|
||
|
48 -0.00076780 0.11062050 0.45791991 -0.00132812 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36794371
|
||
|
50 -0.00000003 1.53740334 0.00000021 0.00000002 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -4.01472972 -4.86788519
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.00427695 3.94555115
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.53887584 1.97454935
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.73619089 -0.16144687
|
||
|
5 0.69065488 -0.03340989 -0.58570398 0.00000000 0.00000000
|
||
|
6 0.03950134 0.58570404 -0.03340989 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.25310854 -0.10254099
|
||
|
8 -0.47149007 0.18484090 3.24041917 0.00000000 0.00000000
|
||
|
9 -0.02696642 -3.24041924 0.18484090 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.96776824 0.69381208
|
||
|
11 0.11214426 0.04169719 0.73098747 0.00000000 0.00000000
|
||
|
12 0.00641398 -0.73098750 0.04169719 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.85421959 0.37335473
|
||
|
14 0.00000000 0.00000000 0.00000000 0.01222135 -1.77908209
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
||
|
16 -0.61320336 0.05862115 1.02767890 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.01222101 -1.77908200
|
||
|
18 -0.03507158 -1.02767884 0.05862115 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.65682115 -1.20887311
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26672412 -1.38143548
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
||
|
22 0.36794368 0.05732413 1.00494108 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26672433 -1.38143551
|
||
|
24 0.02104418 -1.00494112 0.05732413 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.75386299 -0.88217199
|
||
|
26 0.00000000 0.00000000 0.00000000 4.01472972 -4.86788519
|
||
|
27 0.00000000 0.00000000 0.00000000 20.00427695 3.94555115
|
||
|
28 0.00000000 0.00000000 0.00000000 10.53887584 1.97454935
|
||
|
29 0.00000000 0.00000000 0.00000000 0.73619089 -0.16144687
|
||
|
30 0.69065488 0.03340989 0.58570398 0.00000000 0.00000000
|
||
|
31 0.03950134 -0.58570404 0.03340989 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.25310854 0.10254099
|
||
|
33 -0.47149007 -0.18484090 -3.24041917 0.00000000 0.00000000
|
||
|
34 -0.02696642 3.24041924 -0.18484090 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.96776824 -0.69381208
|
||
|
36 0.11214426 -0.04169719 -0.73098747 0.00000000 0.00000000
|
||
|
37 0.00641398 0.73098750 -0.04169719 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.85421959 -0.37335473
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.01222135 -1.77908209
|
||
|
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
||
|
41 0.61320336 0.05862115 1.02767890 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.01222101 -1.77908200
|
||
|
43 0.03507158 -1.02767884 0.05862115 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.65682115 -1.20887311
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26672412 -1.38143548
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
|
47 -0.36794368 0.05732413 1.00494108 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26672433 -1.38143551
|
||
|
49 -0.02104418 -1.00494112 0.05732413 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.75386299 -0.88217199
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.63592885 -5.78422358 14.46592563
|
||
|
2 0.00000000 0.00000000 -18.62742863 0.13484332 9.69486265
|
||
|
3 0.00000000 0.00000000 -30.74866239 0.26655115 -4.22737873
|
||
|
4 0.00000000 0.00000000 0.36033265 -0.03345897 0.64572247
|
||
|
5 0.06341452 1.12788341 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.12788339 0.06341452 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.38144442 -0.17247901 3.00900897
|
||
|
8 -0.00768213 -0.13663348 0.00000000 0.00000000 0.00000000
|
||
|
9 0.13663348 -0.00768213 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.08816160 1.06789728 6.06085680
|
||
|
11 -0.02694410 -0.47922463 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47922466 -0.02694410 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.89163308 0.01051876 -0.22753270
|
||
|
14 0.00000000 0.00000000 1.77316440 -0.43917936 0.83430513
|
||
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
||
|
16 0.07214013 1.28307591 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77316418 -0.43917934 0.83430512
|
||
|
18 -1.28307595 0.07214012 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.65288392 1.25654856 3.59889163
|
||
|
20 0.00000000 0.00000000 3.23640598 -0.16509628 0.99900409
|
||
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
||
|
22 -0.01793399 -0.31897182 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.23640608 -0.16509629 0.99900409
|
||
|
24 0.31897184 -0.01793399 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35465418 0.12155398 1.84331839
|
||
|
26 0.00000000 0.00000000 -2.63592885 -5.78422358 -14.46592563
|
||
|
27 0.00000000 0.00000000 18.62742863 0.13484332 -9.69486265
|
||
|
28 0.00000000 0.00000000 30.74866239 0.26655115 4.22737873
|
||
|
29 0.00000000 0.00000000 -0.36033265 -0.03345897 -0.64572247
|
||
|
30 -0.06341452 -1.12788341 0.00000000 0.00000000 0.00000000
|
||
|
31 1.12788339 -0.06341452 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.38144442 0.17247901 3.00900897
|
||
|
33 0.00768213 0.13663348 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.13663348 0.00768213 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.08816160 -1.06789728 6.06085680
|
||
|
36 0.02694410 0.47922463 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47922466 0.02694410 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.89163308 -0.01051876 -0.22753270
|
||
|
39 0.00000000 0.00000000 -1.77316440 -0.43917936 -0.83430513
|
||
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
||
|
41 0.07214013 1.28307591 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77316418 -0.43917934 -0.83430512
|
||
|
43 -1.28307595 0.07214012 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.65288392 1.25654856 -3.59889163
|
||
|
45 0.00000000 0.00000000 -3.23640598 -0.16509628 -0.99900409
|
||
|
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
||
|
47 -0.01793399 -0.31897182 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.23640608 -0.16509629 -0.99900409
|
||
|
49 0.31897184 -0.01793399 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35465418 0.12155398 -1.84331839
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.42473054
|
||
|
2 -0.01947630
|
||
|
3 -0.00384389
|
||
|
4 0.06649303
|
||
|
5 0.08306375
|
||
|
6 0.08306400
|
||
|
7 0.17411512
|
||
|
8 0.20851791
|
||
|
9 0.20851804
|
||
|
10 0.22898062
|
||
|
11 0.28755581
|
||
|
12 0.39975301
|
||
|
13 0.60309591
|
||
|
14 0.60309592
|
||
|
15 0.65287499
|
||
|
16 0.68242184
|
||
|
17 0.68242221
|
||
|
18 0.71859557
|
||
|
19 0.71859566
|
||
|
20 0.79686788
|
||
|
21 0.86622465
|
||
|
22 0.88431749
|
||
|
23 0.88431759
|
||
|
24 0.89501871
|
||
|
25 0.89501881
|
||
|
26 1.05820875
|
||
|
27 1.54988212
|
||
|
28 1.67496464
|
||
|
29 1.67496494
|
||
|
30 2.06661512
|
||
|
31 2.56009209
|
||
|
32 2.72375837
|
||
|
33 3.18367859
|
||
|
34 3.18367901
|
||
|
35 3.21206011
|
||
|
36 3.21206131
|
||
|
37 3.84697652
|
||
|
38 4.00898149
|
||
|
39 4.00898364
|
||
|
40 4.01804039
|
||
|
41 4.01804067
|
||
|
42 4.10476470
|
||
|
43 4.10476496
|
||
|
44 4.74517028
|
||
|
45 5.12732595
|
||
|
46 5.32556200
|
||
|
47 5.32556257
|
||
|
48 5.33528848
|
||
|
49 5.56769475
|
||
|
50 9.47333224
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -1.0908085050 au
|
||
|
GIC Ensemble energy: -1.0441127202 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.1530774995 au
|
||
|
Kinetic energy state 2: 0.3234723950 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.6637022820 au
|
||
|
Potential energy state 2: -1.1403079542 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3275833315 au
|
||
|
Hartree energy state 2: 0.3856052517 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.5842014858 au
|
||
|
Exchange energy state 2: -0.0120509986 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0948524148 au
|
||
|
Correlation energy state 2: -0.0361884828 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0125689655 au
|
||
|
c ensemble derivative state 1: 0.0000000000 au
|
||
|
xc ensemble derivative state 1: 0.0125689655 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.1550172417 au
|
||
|
c ensemble derivative state 2: 0.0000000000 au
|
||
|
xc ensemble derivative state 2: -0.1550172417 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1352406718 au
|
||
|
Individual energy state 2: 0.0797986836 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.2150393555 au
|
||
|
|
||
|
x energy contribution : 0.5721504873 au
|
||
|
c energy contribution : 0.0586639320 au
|
||
|
xc energy contribution : 0.6308144193 au
|
||
|
|
||
|
x ensemble derivative : -0.1675862073 au
|
||
|
c ensemble derivative : 0.0000000000 au
|
||
|
xc ensemble derivative : -0.1675862073 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 33.0629049319 eV
|
||
|
|
||
|
x energy contribution : 15.5690077707 eV
|
||
|
c energy contribution : 1.5963268986 eV
|
||
|
xc energy contribution : 17.1653346693 eV
|
||
|
|
||
|
x ensemble derivative : -4.5602529777 eV
|
||
|
c ensemble derivative : 0.0000000000 eV
|
||
|
xc ensemble derivative : -4.5602529777 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 35.421 seconds
|
||
|
|