4140 lines
294 KiB
Plaintext
4140 lines
294 KiB
Plaintext
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 8
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----------------------
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----------------------
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Number of spin-up electron 12
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Number of spin-down electron 12
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Total number of electron 24
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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 = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.8048883300
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Atom n. 2
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Z = 7.0000000000
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Atom coordinates: 0.0000000000 2.1942346300 -0.3358056100
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Atom n. 3
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Z = 7.0000000000
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Atom coordinates: 0.0000000000 -2.1942346300 -0.3358056100
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Atom n. 4
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 2.8443695900
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Atom n. 5
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 2.3697831500 -2.2337197600
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Atom n. 6
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 -2.3697831500 -2.2337197600
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Atom n. 7
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 3.7941264800 0.6939920600
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Atom n. 8
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 -3.7941264800 0.6939920600
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------------------
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Nuclear repulsion energy = 79.8783578289
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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 = 8
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Exponents Contraction
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6665.0000000000 0.0006920000
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1000.0000000000 0.0053290000
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228.0000000000 0.0270770000
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64.7100000000 0.1017180000
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21.0600000000 0.2747400000
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7.4950000000 0.4485640000
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2.7970000000 0.2850740000
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0.5215000000 0.0152040000
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s-type shell with K = 8
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Exponents Contraction
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6665.0000000000 -0.0001460000
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1000.0000000000 -0.0011540000
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228.0000000000 -0.0057250000
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64.7100000000 -0.0233120000
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21.0600000000 -0.0639550000
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7.4950000000 -0.1499810000
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2.7970000000 -0.1272620000
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0.5215000000 0.5445290000
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s-type shell with K = 1
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Exponents Contraction
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0.1596000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0469000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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9.4390000000 0.0381090000
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2.0020000000 0.2094800000
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0.5456000000 0.5085570000
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p-type shell with K = 1
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Exponents Contraction
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0.1517000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0404100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.5500000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1510000000 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 = 8
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Exponents Contraction
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9046.0000000000 0.0007000000
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1357.0000000000 0.0053890000
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309.3000000000 0.0274060000
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87.7300000000 0.1032070000
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28.5600000000 0.2787230000
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10.2100000000 0.4485400000
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3.8380000000 0.2782380000
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0.7466000000 0.0154400000
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s-type shell with K = 8
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Exponents Contraction
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9046.0000000000 -0.0001530000
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1357.0000000000 -0.0012080000
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309.3000000000 -0.0059920000
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87.7300000000 -0.0245440000
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28.5600000000 -0.0674590000
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10.2100000000 -0.1580780000
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3.8380000000 -0.1218310000
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0.7466000000 0.5490030000
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s-type shell with K = 1
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Exponents Contraction
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0.2248000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0612400000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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13.5500000000 0.0399190000
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2.9170000000 0.2171690000
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0.7973000000 0.5103190000
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p-type shell with K = 1
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Exponents Contraction
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0.2185000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0561100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.8170000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2300000000 1.0000000000
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------------------
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Atom n. 3
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number of shells 9
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------------------
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s-type shell with K = 8
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Exponents Contraction
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9046.0000000000 0.0007000000
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1357.0000000000 0.0053890000
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309.3000000000 0.0274060000
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87.7300000000 0.1032070000
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28.5600000000 0.2787230000
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10.2100000000 0.4485400000
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3.8380000000 0.2782380000
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0.7466000000 0.0154400000
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s-type shell with K = 8
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Exponents Contraction
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9046.0000000000 -0.0001530000
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1357.0000000000 -0.0012080000
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309.3000000000 -0.0059920000
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87.7300000000 -0.0245440000
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28.5600000000 -0.0674590000
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10.2100000000 -0.1580780000
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3.8380000000 -0.1218310000
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0.7466000000 0.5490030000
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s-type shell with K = 1
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Exponents Contraction
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0.2248000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0612400000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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13.5500000000 0.0399190000
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2.9170000000 0.2171690000
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0.7973000000 0.5103190000
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p-type shell with K = 1
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Exponents Contraction
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0.2185000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0561100000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.8170000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2300000000 1.0000000000
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------------------
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Atom n. 4
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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. 5
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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. 6
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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. 7
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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. 8
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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 52
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------------------
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------------------
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Number of basis functions 120
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------------------
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Fatal error: exception Invalid_argument("Utils/Electrons.ml: make")
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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 6 C 0.000000 0.000000 0.425929
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2 7 N 0.000000 1.161139 -0.177701
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3 7 N 0.000000 -1.161139 -0.177701
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4 1 H 0.000000 0.000000 1.505176
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5 1 H 0.000000 1.254035 -1.182034
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6 1 H 0.000000 -1.254035 -1.182034
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7 1 H 0.000000 2.007765 0.367245
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8 1 H 0.000000 -2.007765 0.367245
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-----------------------------------------------------------------------
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Nuclear repulsion :
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79.8783520431
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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 0.8049 6.66500000e+03 6.92000000e-04
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1.00000000e+03 5.32900000e-03
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2.28000000e+02 2.70770000e-02
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6.47100000e+01 1.01718000e-01
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2.10600000e+01 2.74740000e-01
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7.49500000e+00 4.48564000e-01
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2.79700000e+00 2.85074000e-01
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5.21500000e-01 1.52040000e-02
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6.66500000e+03 -1.46000000e-04
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1.00000000e+03 -1.15400000e-03
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2.28000000e+02 -5.72500000e-03
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6.47100000e+01 -2.33120000e-02
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2.10600000e+01 -6.39550000e-02
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7.49500000e+00 -1.49981000e-01
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2.79700000e+00 -1.27262000e-01
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5.21500000e-01 5.44529000e-01
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1.59600000e-01 1.00000000e+00
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4.69000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.8049 9.43900000e+00 3.81090000e-02
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2.00200000e+00 2.09480000e-01
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5.45600000e-01 5.08557000e-01
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1.51700000e-01 1.00000000e+00
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4.04100000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.8049 5.50000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 2.1942 -0.3358 9.04600000e+03 7.00000000e-04
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1.35700000e+03 5.38900000e-03
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3.09300000e+02 2.74060000e-02
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8.77300000e+01 1.03207000e-01
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2.85600000e+01 2.78723000e-01
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1.02100000e+01 4.48540000e-01
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3.83800000e+00 2.78238000e-01
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7.46600000e-01 1.54400000e-02
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9.04600000e+03 -1.53000000e-04
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1.35700000e+03 -1.20800000e-03
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3.09300000e+02 -5.99200000e-03
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8.77300000e+01 -2.45440000e-02
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2.85600000e+01 -6.74590000e-02
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|
1.02100000e+01 -1.58078000e-01
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3.83800000e+00 -1.21831000e-01
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7.46600000e-01 5.49003000e-01
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2.24800000e-01 1.00000000e+00
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6.12400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 2.1942 -0.3358 1.35500000e+01 3.99190000e-02
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2.91700000e+00 2.17169000e-01
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7.97300000e-01 5.10319000e-01
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|
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2.18500000e-01 1.00000000e+00
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5.61100000e-02 1.00000000e+00
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|
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-----------------------------------------------------------------------
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39-50 D 0.0000 2.1942 -0.3358 8.17000000e-01 1.00000000e+00
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2.30000000e-01 1.00000000e+00
|
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|
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|
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-----------------------------------------------------------------------
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51-54 S 0.0000 -2.1942 -0.3358 9.04600000e+03 7.00000000e-04
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1.35700000e+03 5.38900000e-03
|
|
3.09300000e+02 2.74060000e-02
|
|
8.77300000e+01 1.03207000e-01
|
|
2.85600000e+01 2.78723000e-01
|
|
1.02100000e+01 4.48540000e-01
|
|
3.83800000e+00 2.78238000e-01
|
|
7.46600000e-01 1.54400000e-02
|
|
|
|
9.04600000e+03 -1.53000000e-04
|
|
1.35700000e+03 -1.20800000e-03
|
|
3.09300000e+02 -5.99200000e-03
|
|
8.77300000e+01 -2.45440000e-02
|
|
2.85600000e+01 -6.74590000e-02
|
|
1.02100000e+01 -1.58078000e-01
|
|
3.83800000e+00 -1.21831000e-01
|
|
7.46600000e-01 5.49003000e-01
|
|
|
|
2.24800000e-01 1.00000000e+00
|
|
|
|
6.12400000e-02 1.00000000e+00
|
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|
|
|
|
-----------------------------------------------------------------------
|
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55-63 P 0.0000 -2.1942 -0.3358 1.35500000e+01 3.99190000e-02
|
|
2.91700000e+00 2.17169000e-01
|
|
7.97300000e-01 5.10319000e-01
|
|
|
|
2.18500000e-01 1.00000000e+00
|
|
|
|
5.61100000e-02 1.00000000e+00
|
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|
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|
|
-----------------------------------------------------------------------
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64-75 D 0.0000 -2.1942 -0.3358 8.17000000e-01 1.00000000e+00
|
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|
|
2.30000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
76-78 S 0.0000 0.0000 2.8444 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
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|
|
|
|
-----------------------------------------------------------------------
|
|
79-84 P 0.0000 0.0000 2.8444 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
85-87 S 0.0000 2.3698 -2.2337 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
88-93 P 0.0000 2.3698 -2.2337 7.27000000e-01 1.00000000e+00
|
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|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
94-96 S 0.0000 -2.3698 -2.2337 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
97-102P 0.0000 -2.3698 -2.2337 7.27000000e-01 1.00000000e+00
|
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|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
103-105S 0.0000 3.7941 0.6940 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
106-111P 0.0000 3.7941 0.6940 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
112-114S 0.0000 -3.7941 0.6940 1.30100000e+01 1.96850000e-02
|
|
1.96200000e+00 1.37977000e-01
|
|
4.44600000e-01 4.78148000e-01
|
|
|
|
1.22000000e-01 1.00000000e+00
|
|
|
|
2.97400000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
115-120P 0.0000 -3.7941 0.6940 7.27000000e-01 1.00000000e+00
|
|
|
|
1.41000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
1378 significant shell pairs computed in 0.101271 seconds
|
|
1
|
|
2
|
|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
32
|
|
35
|
|
38
|
|
44
|
|
50
|
|
51
|
|
52
|
|
53
|
|
54
|
|
57
|
|
60
|
|
63
|
|
69
|
|
75
|
|
76
|
|
77
|
|
78
|
|
81
|
|
84
|
|
85
|
|
86
|
|
87
|
|
90
|
|
93
|
|
94
|
|
95
|
|
96
|
|
99
|
|
102
|
|
103
|
|
104
|
|
105
|
|
108
|
|
111
|
|
112
|
|
113
|
|
114
|
|
117
|
|
Computed ERIs in 32.628482 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 20.792 seconds
|
|
|
|
|
|
************************************************
|
|
| Restricted Hartree-Fock calculation |
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------
|
|
| RHF calculation |
|
|
----------------------------------------------------
|
|
| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -88.6949912177 | 0.828294 | 0.014174 |
|
|
| 2 | -170.1303521834 | 1.391629 | 0.038815 |
|
|
| 3 | -152.5647041930 | 0.697850 | 0.213923 |
|
|
| 4 | -153.5264538397 | 0.349233 | 0.445303 |
|
|
| 5 | -150.8865961930 | 0.104056 | 0.534709 |
|
|
| 6 | -149.7070018377 | 0.035187 | 0.538797 |
|
|
| 7 | -149.5245706805 | 0.003186 | 0.540645 |
|
|
| 8 | -149.4895648575 | 0.000934 | 0.539914 |
|
|
| 9 | -149.4947843061 | 0.000246 | 0.539843 |
|
|
| 10 | -149.4940919219 | 0.000083 | 0.539799 |
|
|
| 11 | -149.4940939038 | 0.000022 | 0.539767 |
|
|
| 12 | -149.4942322543 | 0.000006 | 0.539769 |
|
|
| 13 | -149.4941851361 | 0.000001 | 0.539767 |
|
|
| 14 | -149.4941973539 | 0.000000 | 0.539767 |
|
|
| 15 | -149.4941940575 | 0.000000 | 0.539767 |
|
|
| 16 | -149.4941942336 | 0.000000 | 0.539767 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -353.6447118219
|
|
Kinetic energy = 149.2189789043
|
|
Potential energy = -502.8636907261
|
|
-----------------------------------------
|
|
Two-electron energy = 124.2721597594
|
|
Coulomb energy = 144.2397702466
|
|
Exchange energy = -19.9676104872
|
|
-----------------------------------------
|
|
Electronic energy = -229.3725520624
|
|
Nuclear repulsion = 79.8783578289
|
|
Hartree-Fock energy = -149.4941942336
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -17.591920
|
|
HF LUMO energy (eV) = -2.904117
|
|
HF HOMO-LUMO gap (eV) = 14.687804
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
|
|
MO coefficients
|
|
---------------------------------------
|
|
1 2 3 4 5
|
|
1 0.00000000 -0.00010067 1.00197669 0.01986839 0.00000000
|
|
2 0.00000000 -0.00027286 0.01160980 -0.51265448 0.00000000
|
|
3 0.00000000 0.00786277 0.00378062 -0.02571217 0.00000000
|
|
4 0.00000000 0.00056733 0.00597375 -0.09832272 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.00041605 0.00000000 0.00000000 0.00000000 0.32755783
|
|
7 0.00000000 0.00021412 -0.00146494 0.13346187 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00726201 0.00000000 0.00000000 0.00000000 -0.14106779
|
|
10 0.00000000 0.00020553 -0.00057396 -0.03909230 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.00012561 0.00000000 0.00000000 0.00000000 0.01017876
|
|
13 0.00000000 -0.00007315 -0.00157627 0.01662261 0.00000000
|
|
14 0.00000000 0.00005168 -0.00205825 0.02010574 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00028204 -0.00083707 -0.02833286 0.00000000
|
|
18 -0.00013017 0.00000000 0.00000000 0.00000000 -0.03314101
|
|
19 0.00000000 0.00007185 -0.00152697 0.00802615 0.00000000
|
|
20 0.00000000 0.00075208 0.00213475 -0.00189248 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00143056 0.00309980 -0.01649001 0.00000000
|
|
24 -0.00268774 0.00000000 0.00000000 0.00000000 0.11378029
|
|
25 0.00000000 0.00071852 0.00252716 0.02036389 0.00000000
|
|
26 -0.70928803 -0.70914685 -0.00017305 0.01178279 -0.01123789
|
|
27 -0.00966223 -0.00921085 0.00065300 -0.50929378 0.59378023
|
|
28 -0.00152295 0.00193180 -0.00291095 -0.18602042 0.36091341
|
|
29 -0.00199392 -0.00229265 -0.00603906 0.07512581 0.00851922
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00037387 0.00036922 -0.00057935 0.09752255 -0.01691640
|
|
32 -0.00015819 -0.00015737 0.00027076 -0.03727615 0.03288923
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00161275 0.00019531 0.00117726 0.07329620 -0.07517415
|
|
35 -0.00050117 -0.00046403 -0.00071851 -0.02252767 0.03263172
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.00069616 -0.00042108 0.00116772 -0.01576766 -0.00030924
|
|
38 0.00003467 0.00021186 -0.00042809 0.00375750 0.00295520
|
|
39 0.00048266 0.00052088 0.00008944 0.00521708 -0.00609724
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00040667 0.00050840 0.00017111 -0.01246621 0.00545050
|
|
43 0.00008476 0.00008632 -0.00009962 0.00624536 -0.00412600
|
|
44 0.00053684 0.00054129 -0.00003014 -0.00077441 0.00617419
|
|
45 -0.00405229 -0.00320992 -0.00010429 -0.00572221 0.03209128
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00439037 -0.00339771 -0.00086964 -0.01153732 0.00801688
|
|
49 0.00014928 0.00026231 0.00044963 0.00777750 -0.01656339
|
|
50 -0.00380032 -0.00338521 -0.00055300 0.02652014 -0.00724814
|
|
51 0.70928804 -0.70914685 -0.00017305 0.01178279 0.01123789
|
|
52 0.00966223 -0.00921085 0.00065300 -0.50929378 -0.59378023
|
|
53 0.00152295 0.00193180 -0.00291095 -0.18602042 -0.36091341
|
|
54 0.00199392 -0.00229265 -0.00603906 0.07512581 -0.00851922
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00037387 -0.00036922 0.00057935 -0.09752255 -0.01691640
|
|
57 0.00015819 -0.00015737 0.00027076 -0.03727615 -0.03288923
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00161275 -0.00019531 -0.00117726 -0.07329620 -0.07517415
|
|
60 0.00050117 -0.00046403 -0.00071851 -0.02252767 -0.03263172
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.00069616 0.00042108 -0.00116772 0.01576766 -0.00030924
|
|
63 -0.00003467 0.00021186 -0.00042809 0.00375750 -0.00295520
|
|
64 -0.00048266 0.00052088 0.00008944 0.00521708 0.00609724
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.00040667 0.00050840 0.00017111 -0.01246621 -0.00545050
|
|
68 0.00008476 -0.00008632 0.00009962 -0.00624536 -0.00412600
|
|
69 -0.00053684 0.00054129 -0.00003014 -0.00077441 -0.00617419
|
|
70 0.00405229 -0.00320992 -0.00010429 -0.00572221 -0.03209128
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 0.00439037 -0.00339771 -0.00086964 -0.01153732 -0.00801688
|
|
74 0.00014928 -0.00026231 -0.00044963 -0.00777750 -0.01656339
|
|
75 0.00380032 -0.00338521 -0.00055300 0.02652014 0.00724814
|
|
76 0.00000000 0.00013609 0.00127714 -0.10888610 0.00000000
|
|
77 0.00000000 -0.00403467 -0.00301103 -0.01052177 0.00000000
|
|
78 0.00000000 -0.00018009 0.00089302 -0.00246399 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 0.00011325 0.00000000 0.00000000 0.00000000 0.00301736
|
|
81 0.00000000 -0.00004709 -0.00035783 0.01316048 0.00000000
|
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
83 0.00020517 0.00000000 0.00000000 0.00000000 -0.03430968
|
|
84 0.00000000 0.00144250 0.00092893 0.00542903 0.00000000
|
|
85 -0.00075539 -0.00061167 0.00002780 -0.16516221 0.21005931
|
|
86 0.00420616 0.00353151 0.00114148 -0.05921721 0.02485793
|
|
87 0.00026033 0.00011762 -0.00029133 0.00351885 0.00125079
|
|
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
89 0.00002625 0.00005141 -0.00002386 0.00302663 -0.00438764
|
|
90 -0.00014523 -0.00012749 0.00005471 -0.01741570 0.02118443
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 -0.00035817 0.00001137 0.00011072 0.00631170 -0.00403048
|
|
93 0.00134740 0.00107956 0.00014296 -0.01792288 0.00647471
|
|
94 0.00075539 -0.00061167 0.00002780 -0.16516221 -0.21005931
|
|
95 -0.00420616 0.00353151 0.00114148 -0.05921721 -0.02485793
|
|
96 -0.00026033 0.00011762 -0.00029133 0.00351885 -0.00125079
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 0.00002625 -0.00005141 0.00002386 -0.00302663 -0.00438764
|
|
99 0.00014523 -0.00012749 0.00005471 -0.01741570 -0.02118443
|
|
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
101 -0.00035817 -0.00001137 -0.00011072 -0.00631170 -0.00403048
|
|
102 -0.00134740 0.00107956 0.00014296 -0.01792288 -0.00647471
|
|
103 -0.00072349 -0.00064685 -0.00001119 -0.15225315 0.23592279
|
|
104 0.00453737 0.00379638 0.00095626 -0.01096921 -0.00399098
|
|
105 0.00034737 0.00025413 -0.00012397 0.00211386 -0.00576626
|
|
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
107 0.00016309 0.00011189 -0.00010215 0.01613829 -0.02047667
|
|
108 0.00006176 0.00007738 0.00002569 0.00640805 -0.01224590
|
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
110 -0.00116216 -0.00102962 -0.00004594 0.00182889 0.00471321
|
|
111 -0.00069595 -0.00058166 -0.00013644 -0.00093436 -0.00153464
|
|
112 0.00072349 -0.00064685 -0.00001119 -0.15225315 -0.23592279
|
|
113 -0.00453737 0.00379638 0.00095626 -0.01096921 0.00399098
|
|
114 -0.00034737 0.00025413 -0.00012397 0.00211386 0.00576626
|
|
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
116 0.00016309 -0.00011189 0.00010215 -0.01613829 -0.02047667
|
|
117 -0.00006176 0.00007738 0.00002569 0.00640805 0.01224590
|
|
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
119 -0.00116216 0.00102962 0.00004594 -0.00182889 0.00471321
|
|
120 0.00069595 -0.00058166 -0.00013644 -0.00093436 0.00153464
|
|
6 7 8 9 10
|
|
1 0.00848198 0.00219799 0.00000000 0.00000000 -0.00241512
|
|
2 -0.60185494 0.03037256 0.00000000 0.00000000 0.08541619
|
|
3 -0.01534957 0.13126397 0.00000000 0.00000000 -0.02031977
|
|
4 0.19180035 -0.04009181 0.00000000 0.00000000 0.07234313
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.51041076 -0.29931813 0.00000000
|
|
7 -0.10714901 -0.42499442 0.00000000 0.00000000 0.54211957
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.11865093 -0.10409909 0.00000000
|
|
10 0.10527425 -0.01271453 0.00000000 0.00000000 0.18082301
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00199929 0.00900288 0.00000000
|
|
13 0.02400300 0.01124195 0.00000000 0.00000000 -0.01427987
|
|
14 0.01421632 -0.00553408 0.00000000 0.00000000 0.00746660
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00295032 -0.00629006 0.00000000 0.00000000 -0.04956589
|
|
18 0.00000000 0.00000000 -0.01949970 0.04140531 0.00000000
|
|
19 -0.00121365 0.00832783 0.00000000 0.00000000 0.04156389
|
|
20 0.03313270 -0.02118458 0.00000000 0.00000000 0.02690650
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.08575046 -0.00437471 0.00000000 0.00000000 0.07125898
|
|
24 0.00000000 0.00000000 -0.06365957 -0.03278686 0.00000000
|
|
25 0.12028554 -0.04136197 0.00000000 0.00000000 -0.00566129
|
|
26 -0.00362208 0.00162653 0.00122154 0.00033594 -0.00011094
|
|
27 0.25054241 -0.03998126 -0.04661001 -0.03189200 -0.06961403
|
|
28 0.08664032 -0.03849425 -0.06262570 -0.04093360 -0.03928577
|
|
29 -0.08729463 0.02970417 0.02347185 -0.04535569 -0.05858331
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.27676700 -0.35142066 -0.26611394 0.44764768 0.06402800
|
|
32 -0.20780362 -0.25698563 0.42293950 0.26478550 -0.36849118
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.05701134 -0.06609136 -0.04430158 0.12361729 0.00224222
|
|
35 -0.04839215 -0.07781718 0.10411692 0.06582339 -0.08148856
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.03081319 -0.02193797 -0.02959688 0.01845947 0.02702410
|
|
38 -0.02224068 0.00755715 0.00865644 -0.01374134 -0.01097635
|
|
39 -0.00115844 0.00017120 0.00044539 -0.00012112 -0.00024580
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00865065 0.00264820 0.01010035 0.00479457 -0.01724311
|
|
43 0.01316798 -0.00808715 -0.01086385 0.01631683 -0.00795157
|
|
44 0.00672040 -0.00146783 -0.00847167 -0.00503258 0.01898948
|
|
45 0.00392350 -0.00292399 -0.01062223 -0.00116208 -0.00407878
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00869445 0.01443449 -0.04170830 -0.03751973 0.03261887
|
|
49 -0.01386315 0.04555752 0.00134272 -0.04472231 -0.00165859
|
|
50 -0.04133976 -0.02765593 0.04334316 0.01762998 -0.01766915
|
|
51 -0.00362208 0.00162653 -0.00122154 -0.00033594 -0.00011094
|
|
52 0.25054241 -0.03998126 0.04661001 0.03189200 -0.06961403
|
|
53 0.08664032 -0.03849425 0.06262570 0.04093360 -0.03928577
|
|
54 -0.08729463 0.02970417 -0.02347185 0.04535569 -0.05858331
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 -0.27676700 0.35142066 -0.26611394 0.44764768 -0.06402800
|
|
57 -0.20780362 -0.25698563 -0.42293950 -0.26478550 -0.36849118
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 -0.05701134 0.06609136 -0.04430158 0.12361729 -0.00224222
|
|
60 -0.04839215 -0.07781718 -0.10411692 -0.06582339 -0.08148856
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.03081319 0.02193797 -0.02959688 0.01845947 -0.02702410
|
|
63 -0.02224068 0.00755715 -0.00865644 0.01374134 -0.01097635
|
|
64 -0.00115844 0.00017120 -0.00044539 0.00012112 -0.00024580
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.00865065 0.00264820 -0.01010035 -0.00479457 -0.01724311
|
|
68 -0.01316798 0.00808715 -0.01086385 0.01631683 0.00795157
|
|
69 0.00672040 -0.00146783 0.00847167 0.00503258 0.01898948
|
|
70 0.00392350 -0.00292399 0.01062223 0.00116208 -0.00407878
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 0.00869445 0.01443449 0.04170830 0.03751973 0.03261887
|
|
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81 0.02010040 0.01631354 0.00000000 0.00000000 -0.02433599
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82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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87 -0.00061673 0.00229721 0.01028828 -0.00413467 -0.00410867
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89 0.00141990 -0.00678538 -0.00224133 0.00743306 -0.00319431
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90 0.02261243 0.00843338 -0.02514797 -0.01175905 0.01526825
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91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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93 0.00660782 0.01576874 -0.02493964 -0.02529672 0.04588677
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94 0.31129213 0.17890539 0.43273023 0.23857072 0.36872899
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95 0.03908763 0.05876927 0.10477583 0.08392124 0.16050748
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96 -0.00061673 0.00229721 -0.01028828 0.00413467 -0.00410867
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98 -0.00141990 0.00678538 -0.00224133 0.00743306 0.00319431
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99 0.02261243 0.00843338 0.02514797 0.01175905 0.01526825
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100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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101 0.00644936 -0.01307891 0.01585768 -0.02022040 0.01580468
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102 0.00660782 0.01576874 0.02493964 0.02529672 0.04588677
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103 0.21658674 -0.40386669 -0.02209492 0.49974554 -0.19654485
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104 0.01568189 -0.07981863 0.01408644 0.17254486 -0.11103381
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105 -0.00716751 0.00960139 0.00227607 -0.00320504 -0.00775717
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107 -0.01258414 0.02002627 -0.00176275 -0.02037344 0.01240370
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108 -0.01167212 0.01293854 0.00643790 -0.01393535 -0.00145174
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109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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110 -0.00658316 0.01697055 0.01169283 -0.04077377 0.02613003
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111 0.00821809 0.01255489 -0.02095868 -0.02233320 0.02315217
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112 0.21658674 -0.40386669 0.02209492 -0.49974554 -0.19654485
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113 0.01568189 -0.07981863 -0.01408644 -0.17254486 -0.11103381
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114 -0.00716751 0.00960139 -0.00227607 0.00320504 -0.00775717
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116 0.01258414 -0.02002627 -0.00176275 -0.02037344 -0.01240370
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117 -0.01167212 0.01293854 -0.00643790 0.01393535 -0.00145174
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119 0.00658316 -0.01697055 0.01169283 -0.04077377 -0.02613003
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120 0.00821809 0.01255489 0.02095868 0.02233320 0.02315217
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11 12 13 14 15
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2 0.00000000 0.00000000 0.05354194 0.10637860 0.00000000
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3 0.00000000 0.00000000 0.29087131 0.34850534 0.00000000
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4 0.00000000 0.00000000 2.05428058 0.30242422 -0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03546773
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11 0.00460870 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 -0.00000000 0.00000000 -0.51789961
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13 0.00000000 0.00000000 0.05122604 0.63623077 0.00000000
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14 0.00000000 0.00000000 -0.00669323 0.00252334 0.00000000
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15 0.00000000 -0.06286997 0.00000000 0.00000000 0.00000000
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16 0.02531258 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.00612637 0.00723085 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00920507
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19 0.00000000 0.00000000 -0.00272785 -0.01593569 0.00000000
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20 0.00000000 0.00000000 0.02283460 -0.00108339 0.00000000
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21 0.00000000 -0.00394141 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.03826107 0.03611213 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02668665
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25 0.00000000 0.00000000 0.07642582 0.07015011 0.00000000
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26 0.00000000 0.00000000 0.00400294 -0.00137451 -0.00511783
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27 0.00000000 0.00000000 0.15042854 -0.04063763 -0.13800601
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28 0.00000000 0.00000000 0.20320879 -0.03247848 -0.22691200
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29 0.00000000 0.00000000 -0.23253848 0.09349903 0.04434402
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30 -0.50324679 -0.63523002 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.05581615 0.02827100 -0.08511133
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32 0.00000000 0.00000000 -0.04411646 0.10508004 -0.00571194
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33 -0.25825808 -0.33949543 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.02864094 0.00787405 -0.07043495
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35 0.00000000 0.00000000 -0.02949269 0.07303215 0.00130133
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36 -0.02057405 -0.04724333 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.29185339 -0.06358328 -0.45732874
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38 0.00000000 0.00000000 -0.23505866 0.10761140 0.11401127
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39 0.00000000 0.00000000 -0.00189699 -0.00065505 -0.00055043
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40 0.01475331 0.00503078 0.00000000 0.00000000 0.00000000
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41 -0.00817508 -0.00314461 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -0.00182826 -0.00265482 0.00012746
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43 0.00000000 0.00000000 -0.00493740 -0.00434557 -0.00291129
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44 0.00000000 0.00000000 0.00357450 0.00370440 0.00121767
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45 0.00000000 0.00000000 0.01043602 -0.00109587 -0.02158275
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46 0.02522911 0.00886788 0.00000000 0.00000000 0.00000000
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47 -0.00760821 -0.00399822 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.01693778 -0.00055063 -0.02857170
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49 0.00000000 0.00000000 -0.01348390 -0.01323494 0.00416138
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50 0.00000000 0.00000000 0.00577969 0.00117607 -0.01576533
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51 0.00000000 0.00000000 0.00400294 -0.00137451 0.00511783
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52 0.00000000 0.00000000 0.15042854 -0.04063763 0.13800601
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53 0.00000000 0.00000000 0.20320879 -0.03247848 0.22691200
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54 0.00000000 0.00000000 -0.23253848 0.09349903 -0.04434402
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55 -0.50324679 0.63523002 0.00000000 0.00000000 0.00000000
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56 0.00000000 0.00000000 -0.05581615 -0.02827100 -0.08511133
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57 0.00000000 0.00000000 -0.04411646 0.10508004 0.00571194
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58 -0.25825808 0.33949543 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 -0.02864094 -0.00787405 -0.07043495
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60 0.00000000 0.00000000 -0.02949269 0.07303215 -0.00130133
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61 -0.02057405 0.04724333 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 -0.29185339 0.06358328 -0.45732874
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63 0.00000000 0.00000000 -0.23505866 0.10761140 -0.11401127
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64 0.00000000 0.00000000 -0.00189699 -0.00065505 0.00055043
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65 -0.01475331 0.00503078 0.00000000 0.00000000 0.00000000
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66 -0.00817508 0.00314461 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 -0.00182826 -0.00265482 -0.00012746
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68 0.00000000 0.00000000 0.00493740 0.00434557 -0.00291129
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69 0.00000000 0.00000000 0.00357450 0.00370440 -0.00121767
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70 0.00000000 0.00000000 0.01043602 -0.00109587 0.02158275
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71 -0.02522911 0.00886788 0.00000000 0.00000000 0.00000000
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72 -0.00760821 0.00399822 0.00000000 0.00000000 0.00000000
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73 0.00000000 0.00000000 0.01693778 -0.00055063 0.02857170
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74 0.00000000 0.00000000 0.01348390 0.01323494 0.00416138
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75 0.00000000 0.00000000 0.00577969 0.00117607 0.01576533
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76 0.00000000 0.00000000 0.04628376 -0.04386495 0.00000000
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77 0.00000000 0.00000000 -0.37271639 -0.62189910 0.00000000
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78 0.00000000 0.00000000 -0.68831322 -1.73714882 0.00000000
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79 -0.01014337 0.00000000 0.00000000 0.00000000 0.00000000
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.00507474
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81 0.00000000 0.00000000 -0.00830773 -0.01053499 0.00000000
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82 0.01355095 0.00000000 0.00000000 0.00000000 0.00000000
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83 0.00000000 0.00000000 0.00000000 0.00000000 0.06156970
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84 0.00000000 0.00000000 0.08133471 0.08696939 0.00000000
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85 0.00000000 0.00000000 0.01918914 0.02104454 0.04171464
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86 0.00000000 0.00000000 -0.08346830 0.06006078 0.14441176
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87 0.00000000 0.00000000 -0.55325341 1.12291566 0.59794110
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88 -0.01326291 -0.01798524 0.00000000 0.00000000 0.00000000
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89 0.00000000 0.00000000 0.00196829 0.00181634 0.00001231
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90 0.00000000 0.00000000 0.00848806 -0.00938064 -0.00581629
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91 -0.00327532 -0.00272230 0.00000000 0.00000000 0.00000000
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92 0.00000000 0.00000000 -0.00242484 -0.00148892 0.04791769
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93 0.00000000 0.00000000 0.02539652 -0.04767245 -0.00490918
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94 0.00000000 0.00000000 0.01918914 0.02104454 -0.04171464
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95 0.00000000 0.00000000 -0.08346830 0.06006078 -0.14441176
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96 0.00000000 0.00000000 -0.55325341 1.12291566 -0.59794110
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97 -0.01326291 0.01798524 0.00000000 0.00000000 0.00000000
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98 0.00000000 0.00000000 -0.00196829 -0.00181634 0.00001231
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99 0.00000000 0.00000000 0.00848806 -0.00938064 0.00581629
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100 -0.00327532 0.00272230 0.00000000 0.00000000 0.00000000
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101 0.00000000 0.00000000 0.00242484 0.00148892 0.04791769
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102 0.00000000 0.00000000 0.02539652 -0.04767245 0.00490918
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103 0.00000000 0.00000000 -0.04720534 -0.00319483 -0.01113131
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104 0.00000000 0.00000000 -0.10703764 -0.04562820 0.17850398
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105 0.00000000 0.00000000 -0.39155501 -0.41409065 1.28069930
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106 -0.01409221 -0.01866222 0.00000000 0.00000000 0.00000000
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107 0.00000000 0.00000000 -0.00605222 -0.00376519 0.00771114
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108 0.00000000 0.00000000 -0.00653761 -0.00101824 0.00597654
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109 0.00091280 -0.00809555 0.00000000 0.00000000 0.00000000
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110 0.00000000 0.00000000 -0.02247398 0.01118486 0.02153567
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111 0.00000000 0.00000000 0.00982032 -0.02905231 -0.00853649
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112 0.00000000 0.00000000 -0.04720534 -0.00319483 0.01113131
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113 0.00000000 0.00000000 -0.10703764 -0.04562820 -0.17850398
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114 0.00000000 0.00000000 -0.39155501 -0.41409065 -1.28069930
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115 -0.01409221 0.01866222 0.00000000 0.00000000 0.00000000
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116 0.00000000 0.00000000 0.00605222 0.00376519 0.00771114
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117 0.00000000 0.00000000 -0.00653761 -0.00101824 -0.00597654
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118 0.00091280 0.00809555 0.00000000 0.00000000 0.00000000
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119 0.00000000 0.00000000 0.02247398 -0.01118486 0.02153567
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120 0.00000000 0.00000000 0.00982032 -0.02905231 0.00853649
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16 17 18 19 20
|
|
1 0.00000000 0.00483857 0.00000000 0.00000000 0.00300718
|
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2 0.00000000 0.12436715 0.00000000 0.00000000 0.00198897
|
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3 0.00000000 0.35068116 0.00000000 0.00000000 2.15992564
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4 0.00000000 1.84185991 -0.00000000 0.00000000 16.44137870
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5 0.63960438 0.00000000 0.00000000 -0.33315561 0.00000000
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6 0.00000000 0.00000000 -0.05123652 0.00000000 0.00000000
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7 0.00000000 0.02575532 0.00000000 0.00000000 0.06569275
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8 0.55267038 0.00000000 0.00000000 -0.36645394 0.00000000
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9 0.00000000 0.00000000 0.17490627 0.00000000 -0.00000000
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10 0.00000000 0.25267064 0.00000000 0.00000000 -0.04863800
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11 1.05559854 0.00000000 0.00000000 1.53965513 0.00000000
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12 0.00000000 0.00000000 1.59517680 0.00000000 -0.00000000
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13 0.00000000 1.53000797 -0.00000000 0.00000000 -5.76302760
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14 0.00000000 0.00286291 0.00000000 0.00000000 0.01478340
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.02618993 0.00000000 0.00000000 0.00513641 0.00000000
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17 0.00000000 -0.01561481 0.00000000 0.00000000 -0.00386284
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18 0.00000000 0.00000000 -0.00530914 0.00000000 0.00000000
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19 0.00000000 0.00510612 0.00000000 0.00000000 -0.00465897
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20 0.00000000 0.03484051 0.00000000 0.00000000 0.19180736
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00552636 0.00000000 0.00000000 0.11473186 0.00000000
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23 0.00000000 0.00253429 0.00000000 0.00000000 0.26834045
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24 0.00000000 -0.00000000 -0.11875574 0.00000000 0.00000000
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25 0.00000000 0.12537532 0.00000000 0.00000000 0.29893599
|
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26 0.00000000 -0.00105145 -0.00132216 0.00000000 -0.00445717
|
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27 0.00000000 -0.05164769 0.01543257 0.00000000 -0.08230615
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28 0.00000000 -0.05198608 -0.15862457 0.00000000 -0.82658786
|
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29 0.00000000 -0.37009573 -0.89784480 0.00000000 -8.97538025
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30 -0.33881702 0.00000000 0.00000000 -0.01529807 0.00000000
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31 0.00000000 -0.03513888 -0.03085928 0.00000000 0.03472752
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32 0.00000000 -0.06960029 -0.09477388 0.00000000 -0.00113735
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33 -0.26733144 0.00000000 0.00000000 0.02300692 0.00000000
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34 0.00000000 -0.08845001 -0.00052567 0.00000000 0.11579065
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35 0.00000000 -0.07390497 -0.14015654 0.00000000 0.01763079
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36 -0.59962022 0.00000000 0.00000000 -0.27759051 0.00000000
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37 0.00000000 -0.23301335 -0.26544397 0.00000000 1.92793965
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38 0.00000000 -0.70539341 -0.91463022 0.00000000 -0.05415523
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39 0.00000000 -0.00216715 0.00027102 0.00000000 0.00517801
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40 -0.01998520 0.00000000 0.00000000 0.01540779 0.00000000
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41 0.01481577 0.00000000 0.00000000 -0.00678531 0.00000000
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42 0.00000000 0.00525813 -0.00077441 0.00000000 -0.00176282
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43 0.00000000 -0.00461429 0.00525481 0.00000000 0.00199235
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44 0.00000000 -0.00110139 0.00074136 0.00000000 0.00312306
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45 0.00000000 -0.00869992 -0.02002953 0.00000000 -0.02753131
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46 -0.01116427 0.00000000 0.00000000 -0.03276246 0.00000000
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47 0.01171946 0.00000000 0.00000000 -0.00092378 0.00000000
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48 0.00000000 0.00151376 -0.03998794 0.00000000 -0.16542046
|
|
49 0.00000000 -0.01306535 -0.00813365 0.00000000 0.00864237
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|
50 0.00000000 0.00034912 -0.01417672 0.00000000 -0.15128374
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51 0.00000000 -0.00105145 0.00132216 0.00000000 -0.00445717
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52 0.00000000 -0.05164769 -0.01543257 0.00000000 -0.08230615
|
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53 0.00000000 -0.05198608 0.15862457 0.00000000 -0.82658786
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54 0.00000000 -0.37009573 0.89784480 0.00000000 -8.97538026
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55 -0.33881702 0.00000000 0.00000000 -0.01529807 0.00000000
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56 0.00000000 0.03513888 -0.03085928 0.00000000 -0.03472752
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57 0.00000000 -0.06960029 0.09477388 0.00000000 -0.00113735
|
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58 -0.26733144 0.00000000 0.00000000 0.02300692 0.00000000
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59 0.00000000 0.08845001 -0.00052567 0.00000000 -0.11579065
|
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60 0.00000000 -0.07390497 0.14015654 0.00000000 0.01763079
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61 -0.59962022 0.00000000 0.00000000 -0.27759051 0.00000000
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62 0.00000000 0.23301335 -0.26544397 0.00000000 -1.92793966
|
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63 0.00000000 -0.70539341 0.91463022 0.00000000 -0.05415523
|
|
64 0.00000000 -0.00216715 -0.00027102 0.00000000 0.00517801
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|
65 0.01998520 0.00000000 0.00000000 -0.01540779 0.00000000
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66 0.01481577 0.00000000 0.00000000 -0.00678531 0.00000000
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67 0.00000000 0.00525813 0.00077441 0.00000000 -0.00176282
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68 0.00000000 0.00461429 0.00525481 0.00000000 -0.00199235
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69 0.00000000 -0.00110139 -0.00074136 0.00000000 0.00312306
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70 0.00000000 -0.00869992 0.02002953 0.00000000 -0.02753131
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71 0.01116427 0.00000000 0.00000000 0.03276246 0.00000000
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72 0.01171946 0.00000000 0.00000000 -0.00092378 0.00000000
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73 0.00000000 0.00151376 0.03998794 0.00000000 -0.16542046
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74 0.00000000 0.01306535 -0.00813365 0.00000000 -0.00864237
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75 0.00000000 0.00034912 0.01417672 0.00000000 -0.15128375
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76 0.00000000 0.02266613 0.00000000 0.00000000 -0.08232214
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77 0.00000000 -0.60194754 0.00000000 0.00000000 -1.20329262
|
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78 0.00000000 -4.28698704 0.00000000 0.00000000 1.69211696
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79 0.02238087 0.00000000 0.00000000 0.00367997 0.00000000
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80 0.00000000 0.00000000 0.00278734 0.00000000 0.00000000
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81 0.00000000 -0.00620100 0.00000000 0.00000000 -0.00240294
|
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82 0.11403535 0.00000000 0.00000000 -0.16994792 0.00000000
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83 0.00000000 0.00000000 0.08998842 0.00000000 -0.00000000
|
|
84 0.00000000 0.09380760 0.00000000 0.00000000 0.30195036
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85 0.00000000 0.00384820 0.00361498 0.00000000 -0.00706541
|
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86 0.00000000 -0.21121632 -0.23895770 0.00000000 1.18145177
|
|
87 0.00000000 -0.90500666 -3.50862364 0.00000000 -2.08284855
|
|
88 -0.01683214 0.00000000 0.00000000 0.00165567 0.00000000
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89 0.00000000 0.00217106 -0.00540154 0.00000000 0.00008947
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90 0.00000000 -0.00115701 0.00315013 0.00000000 -0.00268547
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91 -0.03826718 0.00000000 0.00000000 0.07848383 0.00000000
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92 0.00000000 0.05349481 -0.02006700 0.00000000 -0.09324881
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93 0.00000000 0.00613958 0.00682599 0.00000000 0.31644630
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63 1.14565378 -1.37002641 0.00000000 1.38278210 -0.25651774
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64 0.00320517 -0.00203625 0.00000000 0.00389860 0.00101821
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26 27 28 29 30
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|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.64119712 -2.75355760 0.28295504 0.00000000
|
|
18 0.05844530 0.00000000 0.00000000 0.00000000 0.25356172
|
|
19 0.00000000 0.77195309 -2.63982175 -0.08293304 0.00000000
|
|
20 0.00000000 -0.39734289 -3.86860541 1.15577413 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -1.94346030 -6.73344884 3.72105276 -0.00000000
|
|
24 4.85186238 0.00000000 0.00000000 0.00000000 5.92059464
|
|
25 0.00000000 -1.21421193 -5.02833056 1.60187758 0.00000000
|
|
26 1.05241649 0.95932656 -0.00694879 -2.79184236 2.99643104
|
|
27 4.48886534 4.04375877 0.09051615 -7.70225118 8.36577932
|
|
28 9.74568616 2.12789585 2.98816981 0.51890586 6.94370750
|
|
29 6.61632838 3.67167647 6.69285249 -6.48567757 7.15015260
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.03341085 -0.10003655 -0.12064527 -0.01656437 0.06575228
|
|
32 0.12199204 -0.03348965 0.07292591 0.02371331 0.00245119
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 -3.83732130 -1.30430268 -1.49090938 1.11034669 -3.99626949
|
|
35 1.81097853 0.61992346 1.07440353 -1.21553510 1.42982487
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.32424260 -0.02406874 -1.64349233 -0.42825057 0.70356970
|
|
38 0.80169032 -0.07261833 0.73187008 0.30301137 0.37400066
|
|
39 -0.24220886 0.09145467 -0.18464250 -1.91480995 1.86054188
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.66046957 -1.03679484 0.23135651 -1.52291416 1.70056781
|
|
43 -0.16242107 -0.27627695 -0.27247116 0.06179344 -0.07468679
|
|
44 -1.17885546 -1.04701918 -0.11055977 -1.55955473 1.55183750
|
|
45 3.41858524 2.21057787 0.34871869 -5.55923656 7.14231911
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 4.51977996 2.96507031 0.69128376 -6.59663820 8.58963422
|
|
49 -0.35459628 -0.47972581 -0.47722869 0.70510706 -0.35324410
|
|
50 3.17471507 2.49535947 0.75801540 -6.45400097 7.14198069
|
|
51 -1.05241649 0.95932656 -0.00694879 -2.79184236 -2.99643104
|
|
52 -4.48886534 4.04375877 0.09051615 -7.70225118 -8.36577932
|
|
53 -9.74568616 2.12789585 2.98816981 0.51890586 -6.94370750
|
|
54 -6.61632838 3.67167647 6.69285249 -6.48567757 -7.15015259
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 -0.03341085 0.10003655 0.12064527 0.01656437 0.06575228
|
|
57 -0.12199204 -0.03348965 0.07292591 0.02371331 -0.00245119
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 -3.83732130 1.30430268 1.49090938 -1.11034669 -3.99626949
|
|
60 -1.81097853 0.61992346 1.07440353 -1.21553510 -1.42982487
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.32424260 0.02406874 1.64349233 0.42825057 0.70356970
|
|
63 -0.80169032 -0.07261833 0.73187008 0.30301137 -0.37400066
|
|
64 0.24220886 0.09145467 -0.18464250 -1.91480995 -1.86054188
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.66046957 -1.03679484 0.23135651 -1.52291416 -1.70056781
|
|
68 -0.16242107 0.27627695 0.27247116 -0.06179344 -0.07468679
|
|
69 1.17885546 -1.04701918 -0.11055977 -1.55955473 -1.55183750
|
|
70 -3.41858524 2.21057787 0.34871869 -5.55923656 -7.14231910
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 -4.51977996 2.96507031 0.69128376 -6.59663820 -8.58963422
|
|
74 -0.35459628 0.47972581 0.47722869 -0.70510706 -0.35324410
|
|
75 -3.17471507 2.49535947 0.75801540 -6.45400097 -7.14198069
|
|
76 0.00000000 -0.87086731 0.66890954 0.28026228 0.00000000
|
|
77 -0.00000000 3.93384320 6.54060663 -7.72571937 0.00000000
|
|
78 0.00000000 0.16489320 -1.14130203 -0.35155824 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 -0.22915341 0.00000000 0.00000000 0.00000000 -0.24084473
|
|
81 0.00000000 0.46537630 -0.42752448 -0.17612236 0.00000000
|
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
83 -0.56488479 0.00000000 0.00000000 0.00000000 -0.49543246
|
|
84 0.00000000 -1.29949428 -1.65546309 2.68767310 -0.00000000
|
|
85 1.76221148 1.45319677 0.17219825 -0.38221003 0.60087162
|
|
86 -3.75452622 -3.08048240 -0.86538414 7.13920952 -8.26859826
|
|
87 0.00818033 -0.06413793 0.31032672 0.15037647 -0.42224427
|
|
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
89 -0.04157699 -0.21236225 -0.09535299 0.12009149 0.00170097
|
|
90 0.72008828 0.66885980 -0.01813453 -0.22723825 0.23382160
|
|
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
92 0.30646929 -0.03405095 -0.12715303 0.05421098 0.65474280
|
|
93 -1.28662434 -0.95397326 -0.06315315 2.12970122 -2.62938750
|
|
94 -1.76221148 1.45319677 0.17219825 -0.38221003 -0.60087162
|
|
95 3.75452622 -3.08048240 -0.86538414 7.13920952 8.26859826
|
|
96 -0.00818033 -0.06413793 0.31032672 0.15037647 0.42224427
|
|
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
98 -0.04157699 0.21236225 0.09535299 -0.12009149 0.00170097
|
|
99 -0.72008828 0.66885980 -0.01813453 -0.22723825 -0.23382160
|
|
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
101 0.30646929 0.03405095 0.12715303 -0.05421098 0.65474280
|
|
102 1.28662434 -0.95397326 -0.06315315 2.12970122 2.62938750
|
|
103 1.14927276 1.87987777 0.27500831 -0.45380273 0.43172306
|
|
104 -5.45047437 -3.22922149 0.23714950 7.19685227 -9.30202645
|
|
105 0.08832854 -0.16724443 0.30722505 0.46042172 -0.32554420
|
|
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
107 -0.55923590 -0.71790219 0.05895557 0.16804862 -0.25259036
|
|
108 -0.23960890 -0.38763885 0.03150285 0.12335516 -0.08500466
|
|
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
110 1.46614346 0.88125306 -0.39618164 -1.85225023 2.33005911
|
|
111 0.71972564 0.63977657 -0.03183342 -1.19862368 1.38057177
|
|
112 -1.14927276 1.87987777 0.27500831 -0.45380273 -0.43172306
|
|
113 5.45047437 -3.22922148 0.23714950 7.19685227 9.30202645
|
|
114 -0.08832854 -0.16724443 0.30722505 0.46042172 0.32554420
|
|
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
116 -0.55923590 0.71790219 -0.05895557 -0.16804862 -0.25259036
|
|
117 0.23960890 -0.38763885 0.03150285 0.12335516 0.08500466
|
|
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
119 1.46614346 -0.88125306 0.39618164 1.85225023 2.33005911
|
|
120 -0.71972564 0.63977657 -0.03183342 -1.19862368 -1.38057177
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -15.83963664
|
|
2 -15.83960569
|
|
3 -11.60153694
|
|
4 -1.54314200
|
|
5 -1.43376591
|
|
6 -1.12200589
|
|
7 -1.01398285
|
|
8 -0.97856045
|
|
9 -0.89848381
|
|
10 -0.83482703
|
|
11 -0.79815784
|
|
12 -0.64649115
|
|
13 -0.10672431
|
|
14 -0.08733107
|
|
15 -0.08318976
|
|
16 -0.07996058
|
|
17 -0.04796826
|
|
18 -0.04658259
|
|
19 -0.04352870
|
|
20 -0.01861222
|
|
21 -0.00105451
|
|
22 0.01456717
|
|
23 0.02384304
|
|
24 0.02786342
|
|
25 0.04395381
|
|
26 0.05351708
|
|
27 0.05534989
|
|
28 0.07299874
|
|
29 0.07413276
|
|
30 0.12046362
|
|
31 0.13456531
|
|
32 0.14867952
|
|
33 0.15673134
|
|
34 0.15734373
|
|
35 0.20189282
|
|
36 0.20662501
|
|
37 0.21244348
|
|
38 0.23556102
|
|
39 0.27273218
|
|
40 0.30025254
|
|
41 0.31642665
|
|
42 0.32030572
|
|
43 0.32786091
|
|
44 0.34744441
|
|
45 0.35030343
|
|
46 0.38088062
|
|
47 0.41430348
|
|
48 0.42837900
|
|
49 0.43472258
|
|
50 0.43924700
|
|
51 0.44079737
|
|
52 0.44405165
|
|
53 0.46686738
|
|
54 0.47200187
|
|
55 0.48534467
|
|
56 0.48995560
|
|
57 0.56234465
|
|
58 0.57565233
|
|
59 0.60123363
|
|
60 0.66405045
|
|
61 0.68872328
|
|
62 0.73772744
|
|
63 0.74294093
|
|
64 0.74979891
|
|
65 0.77572228
|
|
66 0.78426048
|
|
67 0.79361934
|
|
68 0.83160501
|
|
69 0.85396579
|
|
70 0.88977066
|
|
71 1.07550170
|
|
72 1.08627860
|
|
73 1.12011907
|
|
74 1.19599672
|
|
75 1.23214747
|
|
76 1.25479638
|
|
77 1.30935800
|
|
78 1.32584635
|
|
79 1.36985193
|
|
80 1.42795652
|
|
81 1.50153490
|
|
82 1.55999189
|
|
83 1.67405509
|
|
84 1.71800103
|
|
85 1.76204505
|
|
86 1.77644197
|
|
87 1.79046270
|
|
88 1.86926503
|
|
89 1.87307195
|
|
90 1.91797373
|
|
91 1.96781074
|
|
92 2.05680876
|
|
93 2.06165074
|
|
94 2.07573260
|
|
95 2.10651407
|
|
96 2.12942142
|
|
97 2.15914285
|
|
98 2.16626222
|
|
99 2.25547399
|
|
100 2.30637542
|
|
101 2.36830343
|
|
102 2.38619968
|
|
103 2.47870486
|
|
104 2.49476086
|
|
105 2.59171858
|
|
106 2.62522974
|
|
107 2.65912142
|
|
108 2.70595017
|
|
109 2.88906262
|
|
110 2.93052325
|
|
111 2.96744686
|
|
112 3.15204339
|
|
113 3.17768016
|
|
114 3.35338350
|
|
115 3.69846230
|
|
116 3.88308866
|
|
117 4.07199621
|
|
118 5.06618852
|
|
119 8.59226451
|
|
120 9.19475557
|
|
|
|
Total CPU time for RHF = 4.578 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 85.265 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -431.018467 | 13.998010 | 0.813085 | -419.636901 |
|
|
| 2 | -431.017625 | 13.997579 | 0.813043 | -419.636993 |
|
|
| 3 | -315.693900 | 10.404585 | 0.851571 | -306.833656 |
|
|
| 4 | -41.991033 | 4.422543 | 0.523457 | -39.676024 |
|
|
| 5 | -39.014758 | 3.547009 | 0.397683 | -37.604173 |
|
|
| 6 | -30.531335 | 1.699902 | 0.909817 | -28.984736 |
|
|
| 7 | -27.591879 | 1.178825 | 0.922849 | -26.504001 |
|
|
| 8 | -26.627986 | 1.114260 | 0.926971 | -25.595099 |
|
|
| 9 | -24.448990 | 0.853608 | 0.933649 | -23.652020 |
|
|
| 10 | -22.716801 | 0.564037 | 0.940864 | -22.186118 |
|
|
| 11 | -21.718981 | 0.953464 | 0.918016 | -20.843686 |
|
|
| 12 | -17.591920 | 0.648444 | 0.931332 | -16.988004 |
|
|
| 13 | -2.904117 | -0.301010 | 0.990552 | -3.202282 |
|
|
| 14 | -2.376399 | -0.244206 | 0.992348 | -2.618737 |
|
|
| 15 | -2.263709 | -0.242091 | 0.992096 | -2.503886 |
|
|
| 16 | -2.175838 | -1.135966 | 0.957192 | -3.263175 |
|
|
| 17 | -1.305283 | -0.160399 | 0.994846 | -1.464855 |
|
|
| 18 | -1.267577 | -0.151429 | 0.995162 | -1.418273 |
|
|
| 19 | -1.184476 | -0.376473 | 0.988947 | -1.556789 |
|
|
| 20 | -0.506464 | -0.226956 | 0.993428 | -0.731929 |
|
|
| 21 | -0.028695 | -0.272620 | 0.991827 | -0.299087 |
|
|
| 22 | 0.396393 | -0.383253 | 0.988192 | 0.017665 |
|
|
| 23 | 0.648802 | -0.262112 | 0.990755 | 0.389114 |
|
|
| 24 | 0.758202 | -0.413960 | 0.986961 | 0.349640 |
|
|
| 25 | 1.196044 | -0.287151 | 0.990529 | 0.911613 |
|
|
| 26 | 1.456274 | -0.426501 | 0.987510 | 1.035100 |
|
|
| 27 | 1.506147 | -0.483472 | 0.982212 | 1.031275 |
|
|
| 28 | 1.986397 | -0.422880 | 0.986406 | 1.569266 |
|
|
| 29 | 2.017255 | -0.449725 | 0.985768 | 1.573930 |
|
|
| 30 | 3.277982 | -0.650772 | 0.979997 | 2.640228 |
|
|
| 31 | 3.661709 | -0.638474 | 0.981202 | 3.035236 |
|
|
| 32 | 4.045776 | -0.525377 | 0.984170 | 3.528716 |
|
|
| 33 | 4.264877 | -0.342025 | 0.989427 | 3.926468 |
|
|
| 34 | 4.281541 | -0.563201 | 0.983747 | 3.727494 |
|
|
| 35 | 5.493784 | -0.807633 | 0.975256 | 4.706134 |
|
|
| 36 | 5.622553 | -0.539584 | 0.982478 | 5.092423 |
|
|
| 37 | 5.780882 | -0.845424 | 0.975068 | 4.956535 |
|
|
| 38 | 6.409942 | -0.558443 | 0.982767 | 5.861123 |
|
|
| 39 | 7.421420 | -0.771032 | 0.976523 | 6.668490 |
|
|
| 40 | 8.170288 | -0.653811 | 0.979411 | 7.529938 |
|
|
| 41 | 8.610408 | -0.617989 | 0.980151 | 8.004685 |
|
|
| 42 | 8.715963 | -0.798194 | 0.974233 | 7.938336 |
|
|
| 43 | 8.921550 | -0.589340 | 0.979029 | 8.344569 |
|
|
| 44 | 9.454444 | -0.918338 | 0.968467 | 8.565064 |
|
|
| 45 | 9.532242 | -0.737694 | 0.976871 | 8.811610 |
|
|
| 46 | 10.364289 | -0.756427 | 0.976337 | 9.625762 |
|
|
| 47 | 11.273772 | -0.850088 | 0.973956 | 10.445824 |
|
|
| 48 | 11.656786 | -0.859920 | 0.970914 | 10.821878 |
|
|
| 49 | 11.829404 | -0.607401 | 0.978949 | 11.234790 |
|
|
| 50 | 11.952520 | -0.966162 | 0.954814 | 11.030015 |
|
|
| 51 | 11.994707 | -1.020126 | 0.968295 | 11.006924 |
|
|
| 52 | 12.083261 | -0.994279 | 0.966848 | 11.121944 |
|
|
| 53 | 12.704108 | -1.725932 | 0.948258 | 11.067480 |
|
|
| 54 | 12.843825 | -0.890782 | 0.936635 | 12.009487 |
|
|
| 55 | 13.206901 | -0.845531 | 0.942400 | 12.410073 |
|
|
| 56 | 13.332371 | -0.788902 | 0.967806 | 12.568867 |
|
|
| 57 | 15.302177 | -1.186775 | 0.954309 | 14.169627 |
|
|
| 58 | 15.664298 | -1.091421 | 0.913138 | 14.667680 |
|
|
| 59 | 16.360400 | -1.234848 | 0.930227 | 15.211712 |
|
|
| 60 | 18.069733 | -1.060397 | 0.809044 | 17.211825 |
|
|
| 61 | 18.741115 | -1.046621 | 0.750669 | 17.955449 |
|
|
| 62 | 20.074586 | -1.726729 | 0.607317 | 19.025914 |
|
|
| 63 | 20.216452 | -1.145540 | 0.735104 | 19.374362 |
|
|
| 64 | 20.403068 | -1.133606 | 0.805083 | 19.490421 |
|
|
| 65 | 21.108478 | -2.370363 | 0.465116 | 20.005984 |
|
|
| 66 | 21.340815 | -1.299627 | 0.741013 | 20.377775 |
|
|
| 67 | 21.595482 | -0.956309 | 0.628053 | 20.994869 |
|
|
| 68 | 22.629125 | -1.477635 | 0.739809 | 21.535957 |
|
|
| 69 | 23.237593 | -2.051639 | 0.469737 | 22.273861 |
|
|
| 70 | 24.211893 | -1.406605 | 0.674005 | 23.263835 |
|
|
| 71 | 29.265892 | -1.591707 | 0.494424 | 28.478914 |
|
|
| 72 | 29.559146 | -2.105034 | 0.378933 | 28.761479 |
|
|
| 73 | 30.479992 | -2.253314 | 0.443086 | 29.481580 |
|
|
| 74 | 32.544728 | -2.607771 | 0.362235 | 31.600102 |
|
|
| 75 | 33.528440 | -2.915506 | 0.292681 | 32.675127 |
|
|
| 76 | 34.144749 | -2.557200 | 0.244632 | 33.519175 |
|
|
| 77 | 35.629446 | -3.214036 | 0.279226 | 34.732005 |
|
|
| 78 | 36.078117 | -2.810369 | 0.317273 | 35.186462 |
|
|
| 79 | 37.275570 | -1.826525 | 0.180908 | 36.945137 |
|
|
| 80 | 38.856676 | -2.420593 | 0.228486 | 38.303604 |
|
|
| 81 | 40.858846 | -2.580952 | 0.234162 | 40.254484 |
|
|
| 82 | 42.449542 | -2.304523 | 0.149997 | 42.103869 |
|
|
| 83 | 45.553359 | -2.471725 | 0.182643 | 45.101915 |
|
|
| 84 | 46.749189 | -2.866560 | 0.187737 | 46.211031 |
|
|
| 85 | 47.947688 | -2.544834 | 0.173137 | 47.507084 |
|
|
| 86 | 48.339448 | -2.170572 | 0.197068 | 47.911697 |
|
|
| 87 | 48.720972 | -1.901648 | 0.158131 | 48.420263 |
|
|
| 88 | 50.865292 | -2.814422 | 0.177613 | 50.365414 |
|
|
| 89 | 50.968884 | -2.256002 | 0.142902 | 50.646498 |
|
|
| 90 | 52.190723 | -2.409929 | 0.143994 | 51.843708 |
|
|
| 91 | 53.546858 | -2.108314 | 0.186846 | 53.152927 |
|
|
| 92 | 55.968617 | -2.699169 | 0.118121 | 55.649790 |
|
|
| 93 | 56.100374 | -2.056403 | 0.206299 | 55.676140 |
|
|
| 94 | 56.483561 | -2.711606 | 0.117026 | 56.166234 |
|
|
| 95 | 57.321167 | -2.475971 | 0.117012 | 57.031448 |
|
|
| 96 | 57.944508 | -2.649893 | 0.142248 | 57.567566 |
|
|
| 97 | 58.753270 | -1.711973 | 0.116068 | 58.554565 |
|
|
| 98 | 58.946997 | -2.739160 | 0.126009 | 58.601837 |
|
|
| 99 | 61.374573 | -3.004898 | 0.093280 | 61.094277 |
|
|
| 100 | 62.759672 | -2.131541 | 0.167839 | 62.401917 |
|
|
| 101 | 64.444819 | -2.359944 | 0.108758 | 64.188156 |
|
|
| 102 | 64.931801 | -2.021842 | 0.136287 | 64.656250 |
|
|
| 103 | 67.448995 | -2.406181 | 0.131162 | 67.133395 |
|
|
| 104 | 67.885901 | -2.356822 | 0.158602 | 67.512105 |
|
|
| 105 | 70.524255 | -3.278946 | 0.092831 | 70.219868 |
|
|
| 106 | 71.436140 | -2.482776 | 0.125692 | 71.124074 |
|
|
| 107 | 72.358380 | -2.987644 | 0.107027 | 72.038621 |
|
|
| 108 | 73.632655 | -2.617750 | 0.097662 | 73.376999 |
|
|
| 109 | 78.615398 | -3.166433 | 0.102355 | 78.291298 |
|
|
| 110 | 79.743599 | -2.969659 | 0.121452 | 79.382929 |
|
|
| 111 | 80.748342 | -2.043571 | 0.095496 | 80.553189 |
|
|
| 112 | 85.771470 | -2.973105 | 0.093854 | 85.492433 |
|
|
| 113 | 86.469081 | -3.301827 | 0.082427 | 86.196923 |
|
|
| 114 | 91.250213 | -3.447319 | 0.068762 | 91.013168 |
|
|
| 115 | 100.640285 | -3.381455 | 0.053244 | 100.460244 |
|
|
| 116 | 105.664225 | -2.827473 | 0.061225 | 105.491111 |
|
|
| 117 | 110.804661 | -1.196510 | 0.052498 | 110.741847 |
|
|
| 118 | 137.858011 | -0.378441 | 0.136276 | 137.806439 |
|
|
| 119 | 233.807426 | -0.722017 | 0.404495 | 233.515374 |
|
|
| 120 | 250.202043 | -5.812537 | 0.134499 | 249.420263 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -16.988004
|
|
G0W0 LUMO energy (eV): -3.202282
|
|
G0W0 HOMO-LUMO gap (eV): 13.785721
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.6041168514
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.6041168514
|
|
Tr@RPA@G0W0 total energy = -150.0983110850
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.281503 | 7.660084 |
|
|
| 2 | 0.323710 | 8.808602 |
|
|
| 3 | 0.355194 | 9.665315 |
|
|
| 4 | 0.362497 | 9.864058 |
|
|
| 5 | 0.394339 | 10.730521 |
|
|
| 6 | 0.412467 | 11.223807 |
|
|
| 7 | 0.412856 | 11.234384 |
|
|
| 8 | 0.416557 | 11.335080 |
|
|
| 9 | 0.418695 | 11.393282 |
|
|
| 10 | 0.420362 | 11.438621 |
|
|
| 11 | 0.448023 | 12.191317 |
|
|
| 12 | 0.453909 | 12.351497 |
|
|
| 13 | 0.470266 | 12.796593 |
|
|
| 14 | 0.471329 | 12.825503 |
|
|
| 15 | 0.475340 | 12.934665 |
|
|
| 16 | 0.480855 | 13.084740 |
|
|
| 17 | 0.482126 | 13.119330 |
|
|
| 18 | 0.494617 | 13.459208 |
|
|
| 19 | 0.497389 | 13.534634 |
|
|
| 20 | 0.506077 | 13.771055 |
|
|
| 21 | 0.509400 | 13.861469 |
|
|
| 22 | 0.516981 | 14.067764 |
|
|
| 23 | 0.519862 | 14.146161 |
|
|
| 24 | 0.525794 | 14.307586 |
|
|
| 25 | 0.534097 | 14.533516 |
|
|
| 26 | 0.539274 | 14.674396 |
|
|
| 27 | 0.539287 | 14.674743 |
|
|
| 28 | 0.543375 | 14.785983 |
|
|
| 29 | 0.545058 | 14.831783 |
|
|
| 30 | 0.546362 | 14.867271 |
|
|
| 31 | 0.553988 | 15.074790 |
|
|
| 32 | 0.561629 | 15.282710 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 7.660084 eV
|
|
--------------------------------
|
|
12 -> 16 = 0.683869
|
|
12 -> 19 = -0.163203
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.808602 eV
|
|
--------------------------------
|
|
12 -> 13 = -0.646644
|
|
12 -> 20 = 0.123568
|
|
12 -> 22 = 0.185889
|
|
12 -> 24 = -0.106030
|
|
12 -> 26 = -0.072079
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 9.665315 eV
|
|
--------------------------------
|
|
12 -> 14 = 0.633270
|
|
12 -> 17 = -0.072002
|
|
12 -> 22 = -0.147239
|
|
12 -> 24 = -0.203812
|
|
12 -> 29 = 0.095612
|
|
12 -> 31 = -0.072850
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 9.864058 eV
|
|
--------------------------------
|
|
11 -> 13 = -0.116072
|
|
12 -> 15 = 0.627460
|
|
12 -> 21 = 0.230745
|
|
12 -> 25 = -0.143756
|
|
12 -> 30 = -0.086020
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.730521 eV
|
|
--------------------------------
|
|
12 -> 16 = -0.157464
|
|
12 -> 19 = -0.676560
|
|
12 -> 27 = -0.092485
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 11.223807 eV
|
|
--------------------------------
|
|
10 -> 16 = 0.452362
|
|
10 -> 19 = -0.087439
|
|
10 -> 27 = 0.078091
|
|
11 -> 14 = 0.114084
|
|
12 -> 18 = -0.439166
|
|
12 -> 28 = 0.229342
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 11.234384 eV
|
|
--------------------------------
|
|
11 -> 15 = -0.082485
|
|
12 -> 14 = -0.098272
|
|
12 -> 17 = -0.595353
|
|
12 -> 26 = -0.283984
|
|
12 -> 29 = 0.158159
|
|
12 -> 37 = 0.082716
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 11.335080 eV
|
|
--------------------------------
|
|
10 -> 16 = 0.503815
|
|
10 -> 19 = -0.094782
|
|
10 -> 27 = 0.085352
|
|
11 -> 14 = -0.075640
|
|
12 -> 18 = 0.418994
|
|
12 -> 28 = -0.191729
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 11.393282 eV
|
|
--------------------------------
|
|
12 -> 20 = -0.556636
|
|
12 -> 22 = 0.190467
|
|
12 -> 24 = -0.249182
|
|
12 -> 26 = -0.177930
|
|
12 -> 29 = -0.084412
|
|
12 -> 31 = 0.142454
|
|
12 -> 34 = 0.151878
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 11.438621 eV
|
|
--------------------------------
|
|
11 -> 16 = 0.684442
|
|
11 -> 19 = -0.104980
|
|
11 -> 27 = 0.071227
|
|
12 -> 23 = 0.076372
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 13.785721 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 7.660084 7.506608 -0.153476 1.018682
|
|
2 8.808602 8.729373 -0.079229 1.008103
|
|
3 9.665315 9.596317 -0.068997 1.006319
|
|
4 9.864058 9.780629 -0.083430 1.008655
|
|
5 10.730521 10.700977 -0.029544 1.003574
|
|
6 11.223807 11.028543 -0.195264 1.017690
|
|
7 11.234384 11.168794 -0.065590 1.006314
|
|
8 11.335080 11.136446 -0.198634 1.018347
|
|
9 11.393282 11.327125 -0.066157 1.006511
|
|
10 11.438621 11.223662 -0.214959 1.026135
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.239636 | 6.520840 |
|
|
| 2 | 0.329238 | 8.959011 |
|
|
| 3 | 0.361577 | 9.839017 |
|
|
| 4 | 0.366793 | 9.980935 |
|
|
| 5 | 0.376246 | 10.238184 |
|
|
| 6 | 0.393369 | 10.704121 |
|
|
| 7 | 0.416129 | 11.323445 |
|
|
| 8 | 0.420436 | 11.440658 |
|
|
| 9 | 0.423516 | 11.524457 |
|
|
| 10 | 0.427871 | 11.642971 |
|
|
| 11 | 0.452796 | 12.321209 |
|
|
| 12 | 0.459327 | 12.498929 |
|
|
| 13 | 0.465519 | 12.667406 |
|
|
| 14 | 0.470627 | 12.806403 |
|
|
| 15 | 0.473605 | 12.887449 |
|
|
| 16 | 0.485971 | 13.223955 |
|
|
| 17 | 0.495262 | 13.476772 |
|
|
| 18 | 0.501188 | 13.638013 |
|
|
| 19 | 0.502421 | 13.671573 |
|
|
| 20 | 0.507146 | 13.800133 |
|
|
| 21 | 0.509581 | 13.866395 |
|
|
| 22 | 0.510478 | 13.890820 |
|
|
| 23 | 0.523933 | 14.256937 |
|
|
| 24 | 0.526451 | 14.325449 |
|
|
| 25 | 0.529146 | 14.398794 |
|
|
| 26 | 0.534491 | 14.544242 |
|
|
| 27 | 0.535420 | 14.569525 |
|
|
| 28 | 0.544526 | 14.817297 |
|
|
| 29 | 0.544580 | 14.818764 |
|
|
| 30 | 0.552575 | 15.036331 |
|
|
| 31 | 0.559110 | 15.214162 |
|
|
| 32 | 0.562620 | 15.309657 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 6.520840 eV
|
|
--------------------------------
|
|
12 -> 16 = 0.685373
|
|
12 -> 19 = -0.136295
|
|
12 -> 27 = 0.101380
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.959011 eV
|
|
--------------------------------
|
|
12 -> 13 = -0.659392
|
|
12 -> 20 = 0.122142
|
|
12 -> 22 = 0.183849
|
|
12 -> 24 = -0.078650
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 9.839017 eV
|
|
--------------------------------
|
|
12 -> 14 = -0.653436
|
|
12 -> 20 = -0.073382
|
|
12 -> 22 = 0.132437
|
|
12 -> 24 = 0.194269
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 9.980935 eV
|
|
--------------------------------
|
|
12 -> 15 = 0.641053
|
|
12 -> 21 = 0.235982
|
|
12 -> 25 = -0.130759
|
|
12 -> 30 = -0.085859
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.238184 eV
|
|
--------------------------------
|
|
11 -> 16 = 0.683105
|
|
11 -> 19 = -0.132588
|
|
11 -> 27 = 0.105341
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 10.704121 eV
|
|
--------------------------------
|
|
12 -> 16 = -0.122405
|
|
12 -> 19 = -0.682578
|
|
12 -> 27 = -0.104502
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 11.323445 eV
|
|
--------------------------------
|
|
12 -> 17 = -0.490434
|
|
12 -> 20 = 0.376823
|
|
12 -> 22 = -0.101343
|
|
12 -> 24 = 0.179114
|
|
12 -> 26 = -0.101412
|
|
12 -> 29 = 0.187004
|
|
12 -> 31 = -0.086618
|
|
12 -> 34 = -0.095576
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 11.440658 eV
|
|
--------------------------------
|
|
12 -> 17 = 0.387558
|
|
12 -> 20 = 0.419268
|
|
12 -> 22 = -0.156334
|
|
12 -> 24 = 0.175857
|
|
12 -> 26 = 0.285540
|
|
12 -> 31 = -0.126887
|
|
12 -> 34 = -0.115488
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 11.524457 eV
|
|
--------------------------------
|
|
12 -> 18 = 0.649123
|
|
12 -> 28 = -0.253542
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 11.642971 eV
|
|
--------------------------------
|
|
10 -> 16 = -0.688456
|
|
10 -> 19 = 0.109997
|
|
10 -> 27 = -0.093663
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 13.785721 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 6.520840 6.111833 -0.409008 1.041789
|
|
2 8.959011 8.836567 -0.122443 1.014371
|
|
3 9.839017 9.764119 -0.074898 1.009103
|
|
4 9.980935 9.862755 -0.118180 1.013844
|
|
5 10.238184 9.596496 -0.641688 1.062402
|
|
6 10.704121 10.640926 -0.063195 1.007694
|
|
7 11.323445 11.220572 -0.102873 1.011091
|
|
8 11.440658 11.338274 -0.102384 1.011030
|
|
9 11.524457 11.433445 -0.091012 1.011614
|
|
10 11.642971 11.070416 -0.572555 1.055512
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.4798683718
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.0627008059
|
|
Tr@BSE@G0W0 correlation energy = -0.5425691777
|
|
Tr@BSE@G0W0 total energy = -150.0367634112
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 2035.601 seconds
|
|
|
|
Total CPU time for QuAcK = 2148.166 seconds
|
|
|