422 lines
21 KiB
Plaintext
422 lines
21 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 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 5
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------------------
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s-type shell with K = 3
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Exponents Contraction
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13.0100000000 0.0196850000
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1.9620000000 0.1379770000
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0.4446000000 0.4781480000
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s-type shell with K = 1
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Exponents Contraction
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0.1220000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0297400000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.7270000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1410000000 1.0000000000
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------------------
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Number of shells 10
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------------------
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------------------
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Number of basis functions 18
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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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1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
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1.96200000e+00 1.37977000e-01
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4.44600000e-01 4.78148000e-01
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1.22000000e-01 1.00000000e+00
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2.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
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1.41000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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55 significant shell pairs computed in 0.001418 seconds
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1
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2
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3
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6
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9
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10
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11
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12
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15
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Computed ERIs in 0.038423 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.016 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 = 74
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Number of angular points = 194
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Total number of points = 14356
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 3.7335890604 | -0.7393236327 | -0.0779830284 | 0.090284 | 2.000008 |
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| 2 | -0.9100401757 | -0.4456384790 | -0.0647203663 | 0.068317 | 2.000000 |
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| 3 | -0.9254245350 | -0.4905536605 | -0.0677591826 | 0.014281 | 2.000001 |
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| 4 | -0.9261727928 | -0.5008468741 | -0.0683449671 | 0.000212 | 2.000001 |
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| 5 | -0.9261735488 | -0.5012686466 | -0.0683739208 | 0.000099 | 2.000001 |
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| 6 | -0.9261735838 | -0.5011734212 | -0.0683669239 | 0.000007 | 2.000001 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.1027496082 au
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Kinetic energy: 1.0302047903 au
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Potential energy: -3.1329543986 au
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-------------------------------------------------
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Two-electron energy: 0.4622903102 au
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Coulomb energy: 1.0318306553 au
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Exchange energy: -0.5011734212 au
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Correlation energy: -0.0683669239 au
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-------------------------------------------------
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Electronic energy: -1.6404592981 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9261735838 au
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-------------------------------------------------
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KS HOMO energy: -14.177353 eV
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KS LUMO energy: -1.467898 eV
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KS HOMO-LUMO gap: 12.709455 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 -0.75442397 -0.37584018 0.22503781 0.41419729 0.00000000
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2 -0.13082711 -0.44434004 0.18199787 5.45184595 0.00000000
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3 -0.00574170 -2.37775267 -0.61482468 -4.66743734 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02255048
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02644265
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6 -0.02646755 0.03252434 0.01605734 -0.05038205 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.32489157
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38096726
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9 0.01023930 0.12203045 0.04276568 0.96106974 0.00000000
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10 -0.75442397 0.37584018 0.22503781 -0.41419729 0.00000000
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11 -0.13082711 0.44434004 0.18199787 -5.45184595 0.00000000
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12 -0.00574170 2.37775267 -0.61482468 4.66743734 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02255048
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02644265
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15 0.02646755 0.03252434 -0.01605734 -0.05038205 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.32489157
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.38096726
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18 -0.01023930 0.12203045 -0.04276568 0.96106974 0.00000000
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6 7 8 9 10
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1 0.00000000 0.38207260 0.00000000 0.00000000 0.59468784
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2 0.00000000 -0.91733438 0.00000000 0.00000000 -29.22675913
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3 0.00000000 0.48470370 0.00000000 0.00000000 3.08421181
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4 0.02644265 0.00000000 -0.00901206 0.00045582 0.00000000
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5 -0.02255048 0.00000000 0.00045582 0.00901206 0.00000000
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6 0.00000000 0.01578416 0.00000000 0.00000000 0.01268676
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7 0.38096726 0.00000000 1.97246651 -0.09976497 0.00000000
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8 -0.32489157 0.00000000 -0.09976497 -1.97246651 0.00000000
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9 0.00000000 1.17682873 0.00000000 0.00000000 -7.29050963
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10 0.00000000 0.38207260 0.00000000 0.00000000 -0.59468784
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11 0.00000000 -0.91733438 0.00000000 0.00000000 29.22675913
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12 0.00000000 0.48470370 0.00000000 0.00000000 -3.08421181
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13 0.02644265 0.00000000 0.00901206 -0.00045582 0.00000000
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14 -0.02255048 0.00000000 -0.00045582 -0.00901206 0.00000000
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15 0.00000000 -0.01578416 0.00000000 0.00000000 0.01268676
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16 0.38096726 0.00000000 -1.97246651 0.09976497 0.00000000
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17 -0.32489157 0.00000000 0.09976497 1.97246651 0.00000000
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18 0.00000000 -1.17682873 0.00000000 0.00000000 -7.29050963
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11 12 13 14 15
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1 -1.31853023 1.59598316 0.00000000 0.00000000 0.71212288
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2 0.61151802 25.92018482 0.00000000 0.00000000 -0.42529903
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3 -0.20857751 -0.78943091 0.00000000 0.00000000 0.15000907
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4 0.00000000 0.00000000 -0.10694069 -0.66018807 0.00000000
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5 0.00000000 0.00000000 -0.66018807 0.10694069 0.00000000
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6 -0.01718689 -0.43154610 0.00000000 0.00000000 -0.76304629
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7 0.00000000 0.00000000 0.05220439 0.32227880 0.00000000
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8 0.00000000 0.00000000 0.32227880 -0.05220439 0.00000000
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9 1.02634710 7.31488102 0.00000000 0.00000000 0.48117146
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10 -1.31853023 -1.59598316 0.00000000 0.00000000 0.71212288
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11 0.61151802 -25.92018482 0.00000000 0.00000000 -0.42529903
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12 -0.20857751 0.78943091 0.00000000 0.00000000 0.15000907
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13 0.00000000 0.00000000 -0.10694069 -0.66018807 0.00000000
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14 0.00000000 0.00000000 -0.66018807 0.10694069 0.00000000
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15 0.01718689 -0.43154610 0.00000000 0.00000000 0.76304629
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16 0.00000000 0.00000000 0.05220439 0.32227880 0.00000000
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17 0.00000000 0.00000000 0.32227880 -0.05220439 0.00000000
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18 -1.02634710 7.31488102 0.00000000 0.00000000 -0.48117146
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16 17 18
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1 0.00000000 0.00000000 -4.40060178
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2 0.00000000 0.00000000 8.25639701
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3 0.00000000 0.00000000 -0.45863261
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4 1.06323353 0.11351628 0.00000000
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5 -0.11351628 1.06323353 0.00000000
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6 0.00000000 0.00000000 -2.16756931
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7 -0.77919881 -0.08319128 0.00000000
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8 0.08319128 -0.77919881 0.00000000
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9 0.00000000 0.00000000 2.24254572
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10 0.00000000 0.00000000 4.40060178
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11 0.00000000 0.00000000 -8.25639701
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12 0.00000000 0.00000000 0.45863261
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13 -1.06323353 -0.11351628 0.00000000
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14 0.11351628 -1.06323353 0.00000000
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15 0.00000000 0.00000000 -2.16756931
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16 0.77919881 0.08319128 0.00000000
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17 -0.08319128 0.77919881 0.00000000
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18 0.00000000 0.00000000 2.24254572
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---------------------------------------
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Kohn-Sham orbital energies
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---------------------------------------
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1
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1 -0.52100811
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2 -0.05394424
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3 -0.01774544
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4 0.05553963
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5 0.08740039
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6 0.08740039
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7 0.23680385
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8 0.28704291
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9 0.28704291
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10 0.36914697
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11 0.45163288
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12 0.88556298
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13 1.17777252
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14 1.17777252
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15 1.62210577
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16 1.80000464
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17 1.80000464
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18 3.17610601
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-------------------------------------------------
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ENSEMBLE ENERGIES
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-------------------------------------------------
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Ensemble energy: -0.9261735838 au
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GIC Ensemble energy: -0.8142695687 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL KINETIC ENERGIES
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-------------------------------------------------
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Kinetic energy state 1: 1.2184824027 au
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Kinetic energy state 2: 0.5338365396 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL POTENTIAL ENERGIES
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-------------------------------------------------
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Potential energy state 1: -3.7498238802 au
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Potential energy state 2: -1.5066621287 au
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-------------------------------------------------
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-------------------------------------------------
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INDIVIDUAL HARTREE ENERGIES
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||
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-------------------------------------------------
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|
Hartree energy state 1: 1.3878852156 au
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||
|
|
Hartree energy state 2: 0.5004632876 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Exchange energy state 1: -0.6343344900 au
|
||
|
|
Exchange energy state 2: -0.1501124217 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Correlation energy state 1: -0.0771570095 au
|
||
|
|
Correlation energy state 2: -0.0455912984 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
x ensemble derivative state 1: 0.0401824688 au
|
||
|
|
c ensemble derivative state 1: -0.0020174400 au
|
||
|
|
xc ensemble derivative state 1: 0.0381650288 au
|
||
|
|
|
||
|
|
x ensemble derivative state 2: -0.1059355995 au
|
||
|
|
c ensemble derivative state 2: 0.0053187055 au
|
||
|
|
xc ensemble derivative state 2: -0.1006168940 au
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
|
-------------------------------------------------
|
||
|
|
Individual energy state 1: -1.1024970184 au
|
||
|
|
Individual energy state 2: -0.0543972013 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 1.0480998171 au
|
||
|
|
|
||
|
|
x energy contribution : 0.4842220683 au
|
||
|
|
c energy contribution : 0.0315657111 au
|
||
|
|
xc energy contribution : 0.5157877794 au
|
||
|
|
|
||
|
|
x ensemble derivative : -0.1461180682 au
|
||
|
|
c ensemble derivative : 0.0073361455 au
|
||
|
|
xc ensemble derivative : -0.1387819228 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Excitation energy 1 -> 2: 28.5202487100 eV
|
||
|
|
|
||
|
|
x energy contribution : 13.1763536207 eV
|
||
|
|
c energy contribution : 0.8589467491 eV
|
||
|
|
xc energy contribution : 14.0353003697 eV
|
||
|
|
|
||
|
|
x ensemble derivative : -3.9760751593 eV
|
||
|
|
c ensemble derivative : 0.1996266858 eV
|
||
|
|
xc ensemble derivative : -3.7764484736 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Total CPU time for GOC-RKS = 7.982 seconds
|
||
|
|
|