4795 lines
350 KiB
Plaintext
4795 lines
350 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 3
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----------------------
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----------------------
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Number of spin-up electron 8
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Number of spin-down electron 8
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Total number of electron 16
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 1.1816347500 0.0000000000 -1.1738689000
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Atom n. 2
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Z = 7.0000000000
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Atom coordinates: -0.4477686300 0.0000000000 -0.0358926300
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Atom n. 3
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Z = 8.0000000000
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Atom coordinates: 0.2109969500 0.0000000000 2.1546246000
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------------------
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Nuclear repulsion energy = 30.3111081753
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 14
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------------------
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s-type shell with K = 8
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Exponents Contraction
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11420.0000000000 0.0005230000
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1712.0000000000 0.0040450000
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389.3000000000 0.0207750000
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110.0000000000 0.0807270000
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35.5700000000 0.2330740000
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12.5400000000 0.4335010000
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4.6440000000 0.3474720000
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0.5118000000 -0.0085080000
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s-type shell with K = 8
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Exponents Contraction
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11420.0000000000 -0.0001150000
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1712.0000000000 -0.0008950000
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389.3000000000 -0.0046240000
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110.0000000000 -0.0185280000
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35.5700000000 -0.0573390000
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12.5400000000 -0.1320760000
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4.6440000000 -0.1725100000
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0.5118000000 0.5999440000
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s-type shell with K = 1
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Exponents Contraction
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1.2930000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1787000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0576000000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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26.6300000000 0.0146700000
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5.9480000000 0.0917640000
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1.7420000000 0.2986830000
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p-type shell with K = 1
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Exponents Contraction
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0.5550000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1725000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0491000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.6540000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.4690000000 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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f-type shell with K = 1
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Exponents Contraction
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1.0930000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.3640000000 1.0000000000
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------------------
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Atom n. 3
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number of shells 14
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------------------
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s-type shell with K = 8
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Exponents Contraction
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15330.0000000000 0.0005080000
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2299.0000000000 0.0039290000
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522.4000000000 0.0202430000
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147.3000000000 0.0791810000
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47.5500000000 0.2306870000
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16.7600000000 0.4331180000
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6.2070000000 0.3502600000
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0.6882000000 -0.0081540000
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s-type shell with K = 8
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Exponents Contraction
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15330.0000000000 -0.0001150000
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2299.0000000000 -0.0008950000
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522.4000000000 -0.0046360000
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147.3000000000 -0.0187240000
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47.5500000000 -0.0584630000
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16.7600000000 -0.1364630000
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6.2070000000 -0.1757400000
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0.6882000000 0.6034180000
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s-type shell with K = 1
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Exponents Contraction
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1.7520000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2384000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0737600000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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34.4600000000 0.0159280000
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7.7490000000 0.0997400000
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2.2800000000 0.3104920000
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p-type shell with K = 1
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Exponents Contraction
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0.7156000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2140000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0597400000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.3140000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6450000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2140000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.4280000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.5000000000 1.0000000000
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------------------
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Number of shells 37
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------------------
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------------------
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Number of basis functions 135
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------------------
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.625294 0.000000 -0.621185
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2 7 N -0.236949 0.000000 -0.018994
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3 8 O 0.111655 0.000000 1.140178
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-----------------------------------------------------------------------
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Nuclear repulsion :
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30.3111059793
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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 1.1816 0.0000 -1.1739 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 1.1816 0.0000 -1.1739 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 1.1816 0.0000 -1.1739 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-30 S -0.4478 0.0000 -0.0359 1.14200000e+04 5.23000000e-04
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1.71200000e+03 4.04500000e-03
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3.89300000e+02 2.07750000e-02
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1.10000000e+02 8.07270000e-02
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3.55700000e+01 2.33074000e-01
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1.25400000e+01 4.33501000e-01
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4.64400000e+00 3.47472000e-01
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5.11800000e-01 -8.50800000e-03
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1.14200000e+04 -1.15000000e-04
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1.71200000e+03 -8.95000000e-04
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3.89300000e+02 -4.62400000e-03
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1.10000000e+02 -1.85280000e-02
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3.55700000e+01 -5.73390000e-02
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1.25400000e+01 -1.32076000e-01
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4.64400000e+00 -1.72510000e-01
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5.11800000e-01 5.99944000e-01
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1.29300000e+00 1.00000000e+00
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1.78700000e-01 1.00000000e+00
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5.76000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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31-42 P -0.4478 0.0000 -0.0359 2.66300000e+01 1.46700000e-02
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5.94800000e+00 9.17640000e-02
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1.74200000e+00 2.98683000e-01
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5.55000000e-01 1.00000000e+00
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1.72500000e-01 1.00000000e+00
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4.91000000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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43-60 D -0.4478 0.0000 -0.0359 1.65400000e+00 1.00000000e+00
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4.69000000e-01 1.00000000e+00
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1.51000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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61-80 F -0.4478 0.0000 -0.0359 1.09300000e+00 1.00000000e+00
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3.64000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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81-85 S 0.2110 0.0000 2.1546 1.53300000e+04 5.08000000e-04
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2.29900000e+03 3.92900000e-03
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5.22400000e+02 2.02430000e-02
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1.47300000e+02 7.91810000e-02
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4.75500000e+01 2.30687000e-01
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1.67600000e+01 4.33118000e-01
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6.20700000e+00 3.50260000e-01
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6.88200000e-01 -8.15400000e-03
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1.53300000e+04 -1.15000000e-04
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2.29900000e+03 -8.95000000e-04
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5.22400000e+02 -4.63600000e-03
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1.47300000e+02 -1.87240000e-02
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4.75500000e+01 -5.84630000e-02
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1.67600000e+01 -1.36463000e-01
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6.20700000e+00 -1.75740000e-01
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6.88200000e-01 6.03418000e-01
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1.75200000e+00 1.00000000e+00
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2.38400000e-01 1.00000000e+00
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7.37600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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86-97 P 0.2110 0.0000 2.1546 3.44600000e+01 1.59280000e-02
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7.74900000e+00 9.97400000e-02
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2.28000000e+00 3.10492000e-01
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7.15600000e-01 1.00000000e+00
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2.14000000e-01 1.00000000e+00
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5.97400000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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98-115D 0.2110 0.0000 2.1546 2.31400000e+00 1.00000000e+00
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6.45000000e-01 1.00000000e+00
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2.14000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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116-135F 0.2110 0.0000 2.1546 1.42800000e+00 1.00000000e+00
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5.00000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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703 significant shell pairs computed in 0.331046 seconds
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1
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2
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3
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4
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7
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10
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13
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19
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25
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26
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27
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28
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29
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30
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33
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36
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39
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42
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48
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54
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60
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70
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80
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81
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82
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|
83
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|
84
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85
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|
88
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|
91
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|
94
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97
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103
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109
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115
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125
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Computed ERIs in 43.881210 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 31.243 seconds
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************************************************
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| Restricted Hartree-Fock calculation |
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************************************************
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----------------------------------------------------
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| RHF calculation |
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----------------------------------------------------
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| # | HF energy | Conv | HL Gap |
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----------------------------------------------------
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| 1 | -87.8094118130 | 1.924078 | 0.042513 |
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| 2 | -153.3593830788 | 1.835648 | 0.137903 |
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| 3 | -130.4224193502 | 0.399140 | 0.412960 |
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| 4 | -129.7549092231 | 0.193621 | 0.443771 |
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| 5 | -129.8070615119 | 0.036883 | 0.456776 |
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| 6 | -129.8107548818 | 0.015327 | 0.458085 |
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| 7 | -129.8439180690 | 0.005692 | 0.460267 |
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| 8 | -129.8336387034 | 0.002152 | 0.459395 |
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| 9 | -129.8416996226 | 0.000625 | 0.459847 |
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| 10 | -129.8395117980 | 0.000164 | 0.459797 |
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| 11 | -129.8401407812 | 0.000060 | 0.459814 |
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| 12 | -129.8401114647 | 0.000022 | 0.459817 |
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| 13 | -129.8400842878 | 0.000007 | 0.459816 |
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| 14 | -129.8400946947 | 0.000001 | 0.459815 |
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| 15 | -129.8400967136 | 0.000001 | 0.459816 |
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|
| 16 | -129.8400956379 | 0.000000 | 0.459816 |
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|
| 17 | -129.8400967992 | 0.000000 | 0.459816 |
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| 18 | -129.8400962651 | 0.000000 | 0.459816 |
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----------------------------------------------------
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-----------------------------------------
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Summary
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-----------------------------------------
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One-electron energy = -237.6446097148
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Kinetic energy = 129.5889818349
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Potential energy = -367.2335915497
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-----------------------------------------
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Two-electron energy = 77.4934052744
|
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Coulomb energy = 92.5587312321
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Exchange energy = -15.0653259577
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-----------------------------------------
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Electronic energy = -160.1512044404
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Nuclear repulsion = 30.3111081753
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Hartree-Fock energy = -129.8400962651
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-----------------------------------------
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HF HOMO energy (eV) = -11.728365
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HF LUMO energy (eV) = 0.783858
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HF HOMO-LUMO gap (eV) = 12.512223
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-----------------------------------------
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|
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---------------------------------------
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MO coefficients
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---------------------------------------
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1 2 3 4 5
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1 -0.00035462 -0.00146073 -0.13193165 0.48119383 0.43073681
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2 -0.00008883 -0.00012711 -0.01819327 0.12306718 0.13030738
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3 0.00037045 -0.00634592 -0.00472391 0.01383558 0.04214270
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|
4 0.00010464 -0.00075011 0.00188152 -0.00317482 0.00035302
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|
5 0.00001459 0.00008676 0.00230814 -0.01214841 -0.00860674
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|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
7 -0.00002247 -0.00011966 -0.00347383 0.00754800 0.00620729
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|
8 0.00042598 -0.00129357 -0.00778754 -0.01095835 -0.01156872
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|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00022640 0.00083027 0.00079132 0.00498203 -0.00137792
|
|
11 -0.00002437 0.00099376 -0.00095362 0.00139025 -0.00026378
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|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00028654 -0.00127685 0.00261344 -0.00245833 -0.00282920
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|
14 -0.00006834 0.00030216 0.00082420 0.00366841 0.00329483
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00001468 -0.00022498 -0.00012552 -0.00320001 -0.00286395
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|
17 -0.00004521 -0.00004140 -0.00103770 -0.00032322 -0.00080571
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00005370 -0.00007075 -0.00163975 0.00128285 0.00028474
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|
20 -0.00001628 -0.00014869 0.00044185 0.00034632 0.00075533
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|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00017768 -0.00050502 -0.00272313 0.00115875 0.00306832
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|
23 0.00022231 -0.00081534 -0.00587972 0.00204660 -0.00031419
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.00012672 -0.00038525 -0.00157074 0.00044598 -0.00357002
|
|
26 -0.00094999 -0.99601841 0.01455143 -0.00429845 0.00153889
|
|
27 -0.00315065 0.01410705 -0.50044277 0.66229591 -0.15752651
|
|
28 0.00042729 -0.04718871 -0.07238537 0.10080680 -0.02594587
|
|
29 -0.01872212 0.02061337 -0.01913575 0.24679501 0.02854197
|
|
30 -0.00656245 0.00606760 -0.00601285 0.04244463 -0.02951239
|
|
31 -0.00008722 -0.01051179 -0.10320589 0.12208656 0.38750212
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00024455 -0.00613994 -0.23430682 -0.26049788 -0.42771808
|
|
34 -0.00046116 0.00699381 -0.05101980 0.05873186 0.16625769
|
|
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6 7 8 9 10
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47 0.00000000 -0.01417239 0.00000000 0.00000000 -0.00861481
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52 -0.00905119 0.00000000 0.01599332 -0.09438175 0.00000000
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53 0.00000000 -0.03293524 0.00000000 0.00000000 -0.01864076
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56 0.00000000 -0.00617414 0.00000000 0.00000000 0.04563705
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58 0.00007286 0.00000000 0.01235773 -0.22323919 0.00000000
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59 0.00000000 -0.01251902 0.00000000 0.00000000 -0.00066966
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60 -0.01776282 0.00000000 0.01294291 -0.10914601 0.00000000
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61 0.00846537 0.00000000 -0.01143806 -0.00234628 0.00000000
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62 0.00000000 -0.00435753 0.00000000 0.00000000 0.00720441
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63 0.00479801 0.00000000 0.00496763 -0.00283394 0.00000000
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64 0.00426098 0.00000000 -0.00545639 -0.00269482 0.00000000
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65 0.00000000 -0.00277542 0.00000000 0.00000000 -0.00222804
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66 0.01116478 0.00000000 -0.00441139 0.00201558 0.00000000
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67 0.00000000 -0.01008593 0.00000000 0.00000000 0.01986679
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68 0.00237179 0.00000000 -0.00042028 -0.00013173 0.00000000
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69 0.00000000 -0.01305059 0.00000000 0.00000000 0.00580502
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70 0.01100502 0.00000000 -0.00611082 0.00446279 0.00000000
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71 0.01844544 0.00000000 -0.03540759 0.00276909 0.00000000
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72 0.00000000 -0.00685678 0.00000000 0.00000000 0.03839559
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73 0.01254081 0.00000000 0.01031688 -0.00549976 0.00000000
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74 0.00982812 0.00000000 -0.01614596 -0.00521658 0.00000000
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75 0.00000000 -0.00366143 0.00000000 0.00000000 -0.00326460
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76 0.00635326 0.00000000 -0.01629491 0.00921859 0.00000000
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77 0.00000000 -0.01773738 0.00000000 0.00000000 0.07580699
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78 0.00861108 0.00000000 0.00070021 0.01654879 0.00000000
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79 0.00000000 -0.01007040 0.00000000 0.00000000 0.03754429
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80 0.02215027 0.00000000 -0.00044425 0.04754318 0.00000000
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81 -0.00152127 0.00000000 -0.00054327 0.00252082 0.00000000
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82 -0.14736229 0.00000000 -0.02057091 0.03524958 0.00000000
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86 0.33511378 0.00000000 0.73526287 0.00080981 0.00000000
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87 0.00000000 -0.68098663 0.00000000 0.00000000 -0.54649940
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88 -0.63121531 0.00000000 -0.13159255 0.04376306 0.00000000
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89 0.14958551 0.00000000 0.33303476 0.01008719 0.00000000
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90 0.00000000 -0.30996992 0.00000000 0.00000000 -0.25739587
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91 -0.26889620 0.00000000 -0.06375908 0.04600760 0.00000000
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92 0.07517130 0.00000000 0.26989891 0.08774343 0.00000000
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93 0.00000000 -0.18879438 0.00000000 0.00000000 -0.28197148
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94 -0.20651952 0.00000000 -0.03370592 0.12097689 0.00000000
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95 0.01011546 0.00000000 0.06254476 0.07170628 0.00000000
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96 0.00000000 -0.02372064 0.00000000 0.00000000 -0.61921062
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97 -0.00879907 0.00000000 -0.01050178 0.32061403 0.00000000
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98 -0.00588269 0.00000000 0.00080919 -0.00067950 0.00000000
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99 0.00000000 0.00269371 0.00000000 0.00000000 -0.00098999
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100 -0.00019052 0.00000000 -0.00012700 0.00014832 0.00000000
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101 -0.00421491 0.00000000 0.00088176 -0.00059164 0.00000000
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102 0.00000000 0.01037972 0.00000000 0.00000000 -0.00300979
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103 0.01070446 0.00000000 -0.00154995 0.00084734 0.00000000
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104 -0.01408189 0.00000000 0.00150477 -0.00189202 0.00000000
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105 0.00000000 0.00867327 0.00000000 0.00000000 -0.00109229
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106 -0.00382650 0.00000000 -0.00105348 -0.01379442 0.00000000
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107 -0.00931311 0.00000000 0.00298935 0.00377552 0.00000000
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108 0.00000000 0.03327854 0.00000000 0.00000000 -0.00574698
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109 0.02553541 0.00000000 0.00148240 -0.01728547 0.00000000
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110 0.01398810 0.00000000 -0.00195133 0.02263079 0.00000000
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111 0.00000000 0.00096283 0.00000000 0.00000000 -0.00119655
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112 0.00215534 0.00000000 -0.00296137 -0.04303147 0.00000000
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113 0.01264738 0.00000000 -0.00272010 0.03627263 0.00000000
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114 0.00000000 0.01123459 0.00000000 0.00000000 0.02670253
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115 0.03371515 0.00000000 -0.00585707 -0.03756466 0.00000000
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116 0.00687576 0.00000000 0.00995162 -0.00106051 0.00000000
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117 0.00000000 -0.00389619 0.00000000 0.00000000 -0.00369597
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118 -0.00013617 0.00000000 -0.00003926 0.00102618 0.00000000
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119 0.00388207 0.00000000 0.00661706 -0.00068241 0.00000000
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120 0.00000000 -0.00307839 0.00000000 0.00000000 0.00001930
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121 0.00232801 0.00000000 0.00625001 0.00109529 0.00000000
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122 0.00000000 -0.01221948 0.00000000 0.00000000 -0.01181980
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123 -0.00375306 0.00000000 -0.00182368 0.00049871 0.00000000
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124 0.00000000 -0.01263296 0.00000000 0.00000000 -0.00276056
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125 -0.01897235 0.00000000 -0.00204308 0.00430124 0.00000000
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126 0.01332712 0.00000000 0.01660740 -0.00284062 0.00000000
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128 -0.00061863 0.00000000 -0.00282282 0.01496141 0.00000000
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129 0.00690868 0.00000000 0.00845065 -0.00103454 0.00000000
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130 0.00000000 -0.00189574 0.00000000 0.00000000 -0.00117850
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131 0.00544198 0.00000000 0.00825995 0.01106165 0.00000000
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132 0.00000000 -0.02282997 0.00000000 0.00000000 -0.02165195
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11 12 13 14 15
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1 -0.00866154 -0.07289748 0.00000000 0.10204136 -0.03819840
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2 0.08134932 0.27210971 0.00000000 -0.40311086 -0.05578885
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3 0.21236680 5.94700592 0.00000000 -2.92335231 -1.33514131
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4 -0.05140244 0.78211964 0.00000000 -2.58870058 -0.64942311
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5 0.00122897 -0.00657186 0.00000000 0.01235537 -0.00195796
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6 0.00000000 0.00000000 0.00067672 0.00000000 0.00000000
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7 0.00524491 0.00086395 0.00000000 -0.01002966 -0.00381734
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8 0.00518034 0.03331720 0.00000000 0.32165899 -0.11813232
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9 0.00000000 0.00000000 -0.10311774 0.00000000 0.00000000
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10 -0.01129264 0.04085944 0.00000000 -0.17330772 0.05840320
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11 -0.16244320 -1.06459299 0.00000000 1.01858743 0.03583965
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12 0.00000000 0.00000000 -0.55537123 0.00000000 0.00000000
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13 0.03519186 1.02993151 0.00000000 -0.34109447 0.40293880
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14 -0.00303368 -0.01760707 0.00000000 -0.01645917 0.01568384
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15 0.00000000 0.00000000 0.00262154 0.00000000 0.00000000
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17 -0.00269548 -0.01272841 0.00000000 0.01410099 0.00036430
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18 0.00000000 0.00000000 -0.00196930 0.00000000 0.00000000
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71 0.01190919 0.24045103 0.00000000 0.02005224 -0.12264815
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73 -0.05008549 -0.06066452 0.00000000 -0.03362089 -0.10708264
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75 0.00000000 0.00000000 -0.02110710 0.00000000 0.00000000
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76 0.02036844 0.10938932 0.00000000 0.03178960 -0.12882688
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77 0.00000000 0.00000000 0.25051263 0.00000000 0.00000000
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78 -0.05374797 -0.11059901 0.00000000 0.02400157 -0.05392020
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80 -0.06586085 -0.26776911 0.00000000 0.06580633 -0.24723628
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82 -0.02289080 -0.00184652 0.00000000 -0.01455845 -0.03201179
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83 0.04570703 -0.00576242 0.00000000 -0.00102940 -0.03160737
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86 -0.01759453 0.02468912 0.00000000 -0.00455256 -0.03023366
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87 0.00000000 0.00000000 0.14484002 0.00000000 0.00000000
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88 -0.02724977 -0.01809504 0.00000000 -0.07668965 -0.05970534
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89 -0.01544382 -0.00648379 0.00000000 0.02709178 -0.06446338
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90 0.00000000 0.00000000 0.05568576 0.00000000 0.00000000
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91 -0.04377828 -0.00936603 0.00000000 0.05312923 -0.26279871
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92 0.34022606 0.11893372 0.00000000 0.26158603 0.63964149
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93 0.00000000 0.00000000 0.04253467 0.00000000 0.00000000
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94 1.37718505 0.06494664 0.00000000 0.01018837 1.95780953
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95 0.59641684 0.28859885 0.00000000 0.17726232 0.16147401
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96 0.00000000 0.00000000 -0.00372829 0.00000000 0.00000000
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97 1.54898557 -0.00598813 0.00000000 0.89705306 2.64321405
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98 0.00402316 -0.00316506 0.00000000 -0.00043618 -0.00480926
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99 0.00000000 0.00000000 0.00060479 0.00000000 0.00000000
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100 -0.00018262 -0.00160977 0.00000000 0.00288944 0.00111831
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101 0.00387087 -0.00107184 0.00000000 -0.00125574 -0.00403604
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102 0.00000000 0.00000000 0.00278139 0.00000000 0.00000000
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103 0.00308093 0.00113908 0.00000000 -0.00000414 -0.00230990
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104 0.07510512 -0.00220304 0.00000000 0.01012844 -0.04636367
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105 0.00000000 0.00000000 0.00682920 0.00000000 0.00000000
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106 -0.00332796 -0.00941182 0.00000000 -0.04045862 0.01723634
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107 0.07779258 -0.00773466 0.00000000 0.01894375 -0.05470600
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108 0.00000000 0.00000000 0.01941019 0.00000000 0.00000000
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109 0.07104110 -0.02831135 0.00000000 -0.06375473 0.02765180
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110 0.06211433 -0.02340444 0.00000000 0.14341859 -0.54427808
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118 -0.00446398 0.00266412 0.00000000 0.00157495 0.00229920
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123 -0.00458620 0.00050881 0.00000000 0.00050818 0.00679586
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126 -0.02443673 -0.01142323 0.00000000 -0.01133247 -0.09370592
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129 -0.01128307 -0.00442294 0.00000000 -0.00362546 -0.04269797
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130 0.00000000 0.00000000 -0.00034394 0.00000000 0.00000000
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133 -0.06387266 -0.00352131 0.00000000 0.03290308 -0.13065768
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135 -0.12033229 0.03705140 0.00000000 0.13408945 -0.17348343
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16 17 18 19 20
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1 0.00998478 0.00000000 -0.15547477 0.00000000 -0.05910850
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2 -0.05748212 0.00000000 -1.67945970 0.00000000 -0.12403564
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3 -1.55941570 0.00000000 1.98521965 0.00000000 1.98049736
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4 -0.00365326 0.00000000 0.42222109 0.00000000 0.33586015
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5 0.00168431 0.00000000 -0.00811220 0.00000000 0.00307020
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6 0.00000000 -0.00225463 0.00000000 0.00293043 0.00000000
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7 -0.00320486 0.00000000 0.00525633 0.00000000 0.00434421
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8 -0.01984449 0.00000000 0.04267358 0.00000000 -0.05133002
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9 0.00000000 -0.00843462 0.00000000 -0.23947417 0.00000000
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10 0.08657355 0.00000000 -0.01108616 0.00000000 -0.21485251
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11 0.64197854 0.00000000 2.10833112 0.00000000 -1.48935034
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12 0.00000000 -0.20495422 0.00000000 -2.76017790 0.00000000
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13 -0.16922520 0.00000000 -1.08427000 0.00000000 -2.04029872
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14 0.00092891 0.00000000 -0.03452992 0.00000000 -0.01755114
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15 0.00000000 -0.00028132 0.00000000 -0.00253748 0.00000000
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16 -0.00081630 0.00000000 -0.00735113 0.00000000 0.00274450
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17 -0.00723419 0.00000000 -0.04568903 0.00000000 -0.00958360
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18 0.00000000 0.00114135 0.00000000 0.00087765 0.00000000
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19 0.00816897 0.00000000 -0.04313810 0.00000000 -0.00423215
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20 -0.01317403 0.00000000 -0.99830103 0.00000000 0.11149676
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21 0.00000000 -0.00135885 0.00000000 0.31084302 0.00000000
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22 -0.04270866 0.00000000 0.01114287 0.00000000 0.12563443
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23 -0.02110179 0.00000000 -0.91988631 0.00000000 -0.07041342
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24 0.00000000 -0.03403028 0.00000000 -0.21373080 0.00000000
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25 -0.02711612 0.00000000 -0.87356847 0.00000000 -0.35965428
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26 0.00583597 0.00000000 0.02681429 0.00000000 -0.00596195
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27 0.02245087 0.00000000 0.07682003 0.00000000 -0.12266164
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28 0.02736019 0.00000000 0.09792098 0.00000000 -0.01743445
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29 1.36650589 0.00000000 5.34528425 0.00000000 1.56380975
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30 -0.64968182 0.00000000 -5.24973402 0.00000000 3.89650493
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31 0.04671832 0.00000000 -0.21057734 0.00000000 -0.03986583
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32 0.00000000 -0.21130567 0.00000000 0.14957721 0.00000000
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33 0.00012252 0.00000000 0.10752598 0.00000000 -0.05883317
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34 -0.15807385 0.00000000 -0.29551908 0.00000000 -0.00700701
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35 0.00000000 -0.02271828 0.00000000 0.01402824 0.00000000
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36 0.07458168 0.00000000 0.07536304 0.00000000 -0.16839419
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37 0.31527295 0.00000000 1.97426304 0.00000000 1.02353921
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38 0.00000000 0.26333050 0.00000000 2.05895429 0.00000000
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39 -0.11673220 0.00000000 -0.17037475 0.00000000 3.09628713
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40 -1.85765314 0.00000000 -2.15087079 0.00000000 -0.27777250
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41 0.00000000 2.00271150 0.00000000 1.21445270 0.00000000
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42 -0.05166060 0.00000000 0.18105875 0.00000000 3.52362751
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43 0.00511377 0.00000000 0.01495912 0.00000000 -0.00598447
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44 0.00000000 -0.00131833 0.00000000 -0.00928190 0.00000000
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45 0.00244884 0.00000000 -0.00650949 0.00000000 -0.00011181
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46 0.00237478 0.00000000 0.00740043 0.00000000 -0.00181665
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47 0.00000000 0.00107651 0.00000000 0.00636977 0.00000000
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48 0.00055542 0.00000000 0.00958844 0.00000000 0.01029354
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49 -0.02503947 0.00000000 0.10932315 0.00000000 0.01972850
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50 0.00000000 0.02286738 0.00000000 0.04178326 0.00000000
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51 -0.08806553 0.00000000 0.02172253 0.00000000 0.00986506
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52 0.03696027 0.00000000 0.13133469 0.00000000 -0.02555686
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53 0.00000000 0.09830154 0.00000000 -0.05625863 0.00000000
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54 0.07357854 0.00000000 0.04810531 0.00000000 0.04043258
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55 0.18964997 0.00000000 1.38689220 0.00000000 0.31394805
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56 0.00000000 0.17212005 0.00000000 0.55550763 0.00000000
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57 -0.45902822 0.00000000 -0.09902312 0.00000000 0.67321820
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58 0.34414856 0.00000000 0.98287630 0.00000000 -0.11458483
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59 0.00000000 0.39576126 0.00000000 -0.44720104 0.00000000
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60 0.81894570 0.00000000 1.62111572 0.00000000 0.08938074
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61 -0.00093556 0.00000000 -0.01557990 0.00000000 -0.01702034
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62 0.00000000 -0.00490378 0.00000000 -0.02400930 0.00000000
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63 0.00147755 0.00000000 0.00992676 0.00000000 -0.01535245
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64 0.00057481 0.00000000 -0.00438680 0.00000000 -0.00405956
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65 0.00000000 0.00061493 0.00000000 0.00502828 0.00000000
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66 -0.00446650 0.00000000 -0.01564847 0.00000000 0.00345798
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67 0.00000000 -0.00636105 0.00000000 -0.02690069 0.00000000
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68 -0.00031275 0.00000000 0.00604327 0.00000000 -0.00950186
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69 0.00000000 -0.00157831 0.00000000 -0.01913025 0.00000000
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70 -0.00177219 0.00000000 0.00275061 0.00000000 -0.02266252
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71 -0.16854327 0.00000000 -0.26785300 0.00000000 -0.03357960
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72 0.00000000 0.01686952 0.00000000 -0.06466866 0.00000000
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73 -0.05185502 0.00000000 0.10601486 0.00000000 -0.15482633
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74 -0.06095247 0.00000000 -0.12083287 0.00000000 -0.04965798
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75 0.00000000 0.04819133 0.00000000 -0.07867310 0.00000000
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76 -0.12356519 0.00000000 -0.11660017 0.00000000 -0.06351126
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77 0.00000000 -0.01460359 0.00000000 -0.36029676 0.00000000
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78 0.05111037 0.00000000 0.08215622 0.00000000 -0.18763328
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79 0.00000000 0.10381335 0.00000000 -0.13136305 0.00000000
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80 0.14685816 0.00000000 0.12706505 0.00000000 -0.26461006
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81 -0.01293745 0.00000000 -0.01414034 0.00000000 0.06139486
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82 -0.04888662 0.00000000 -0.03656787 0.00000000 0.40962672
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83 -0.01758685 0.00000000 -0.01106122 0.00000000 0.13668879
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84 -0.41524647 0.00000000 -1.52475070 0.00000000 -1.20092887
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85 0.88066550 0.00000000 1.60215569 0.00000000 -7.53629724
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86 -0.13516969 0.00000000 0.06193652 0.00000000 0.01100016
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87 0.00000000 0.27513993 0.00000000 -0.06696921 0.00000000
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88 0.04212281 0.00000000 -0.02746901 0.00000000 -0.10174006
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89 -0.06309049 0.00000000 -0.00763376 0.00000000 0.00827720
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90 0.00000000 0.12649246 0.00000000 -0.01785420 0.00000000
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91 -0.01032214 0.00000000 -0.14655805 0.00000000 -0.08792650
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|
92 -0.05019500 0.00000000 0.28055272 0.00000000 0.06787700
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93 0.00000000 0.37359036 0.00000000 -0.02875166 0.00000000
|
|
94 0.23577481 0.00000000 1.21333426 0.00000000 1.30039034
|
|
95 2.45467442 0.00000000 0.68044406 0.00000000 1.43025747
|
|
96 0.00000000 -2.54097421 0.00000000 -0.25186750 0.00000000
|
|
97 -0.55660961 0.00000000 0.25873928 0.00000000 0.28976981
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|
98 0.00184724 0.00000000 0.00349525 0.00000000 0.00552862
|
|
99 0.00000000 -0.00075190 0.00000000 -0.00344227 0.00000000
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|
100 0.00315458 0.00000000 0.00002471 0.00000000 0.00039734
|
|
101 0.00021708 0.00000000 0.00046168 0.00000000 0.00283078
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|
102 0.00000000 -0.00200319 0.00000000 0.00042411 0.00000000
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|
103 -0.00161760 0.00000000 -0.00145363 0.00000000 0.00113225
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|
104 -0.02441137 0.00000000 -0.00467638 0.00000000 0.08241966
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105 0.00000000 0.00516835 0.00000000 -0.00327883 0.00000000
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106 -0.01563701 0.00000000 0.03206715 0.00000000 0.00553072
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|
107 -0.02146269 0.00000000 -0.03160255 0.00000000 0.11572634
|
|
108 0.00000000 0.02011613 0.00000000 -0.02095728 0.00000000
|
|
109 0.00867784 0.00000000 0.04254597 0.00000000 0.10693183
|
|
110 -0.30509400 0.00000000 -0.36022019 0.00000000 0.30149639
|
|
111 0.00000000 0.08640963 0.00000000 -0.07185776 0.00000000
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112 -0.33399018 0.00000000 -0.02880887 0.00000000 -0.10789072
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|
113 -0.15071424 0.00000000 -0.35428640 0.00000000 0.19672794
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114 0.00000000 0.32869052 0.00000000 -0.01868772 0.00000000
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115 -0.03115475 0.00000000 -0.67967950 0.00000000 0.09278902
|
|
116 0.02751394 0.00000000 -0.00166437 0.00000000 0.00496230
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117 0.00000000 -0.01512702 0.00000000 -0.00162111 0.00000000
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118 -0.00600757 0.00000000 -0.00247248 0.00000000 -0.00725734
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119 0.01149870 0.00000000 0.00057767 0.00000000 0.00359670
|
|
120 0.00000000 0.00229418 0.00000000 0.00090294 0.00000000
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121 0.00513224 0.00000000 -0.00620247 0.00000000 -0.00057129
|
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122 0.00000000 -0.03082724 0.00000000 -0.00063870 0.00000000
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123 -0.00194045 0.00000000 0.00012822 0.00000000 -0.00959073
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124 0.00000000 -0.00798874 0.00000000 -0.00113163 0.00000000
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|
125 -0.00470155 0.00000000 -0.01176257 0.00000000 -0.01601203
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126 0.13062433 0.00000000 -0.04760517 0.00000000 0.02313614
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127 0.00000000 -0.07768526 0.00000000 0.00226659 0.00000000
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128 0.00808896 0.00000000 -0.08023094 0.00000000 -0.06990269
|
|
129 0.05828562 0.00000000 -0.02311144 0.00000000 0.00153972
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|
130 0.00000000 -0.02162155 0.00000000 0.00620686 0.00000000
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131 0.11911331 0.00000000 -0.03543673 0.00000000 0.02249734
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132 0.00000000 -0.16839348 0.00000000 -0.00341244 0.00000000
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|
133 -0.02331892 0.00000000 -0.06860233 0.00000000 -0.07000346
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134 0.00000000 -0.14442226 0.00000000 0.01998394 0.00000000
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135 -0.10380395 0.00000000 -0.16172990 0.00000000 -0.17471207
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|
21 22 23 24 25
|
|
1 -0.00555952 0.01728678 -0.13374062 0.52024638 -0.47085791
|
|
2 0.15387994 -0.59481880 -0.98436540 0.26346932 2.39076154
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30 0.00000000 0.00000000 4.75971465 0.00000000 2.19585866
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55 0.00000000 0.00000000 -2.74654628 0.00000000 -0.31732966
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56 1.55129640 0.10319151 0.00000000 -1.18506522 0.00000000
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57 0.00000000 0.00000000 1.87340876 0.00000000 -2.17381213
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58 0.00000000 0.00000000 0.20729553 0.00000000 0.57166761
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59 0.63068246 -2.81711702 0.00000000 0.05144690 0.00000000
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60 0.00000000 0.00000000 1.20221077 0.00000000 2.88276592
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61 0.00000000 0.00000000 -0.02414439 0.00000000 -0.01486406
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62 0.02555971 0.01126220 0.00000000 0.07206924 0.00000000
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63 0.00000000 0.00000000 0.00145100 0.00000000 -0.00360078
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91 0.00000000 0.00000000 -0.07055308 0.00000000 -0.44546045
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92 0.00000000 0.00000000 1.67490786 0.00000000 3.05816566
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93 -1.43876165 2.99152250 0.00000000 0.56995327 0.00000000
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94 0.00000000 0.00000000 1.47231865 0.00000000 3.39066907
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95 0.00000000 0.00000000 -0.36652340 0.00000000 0.88156761
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96 -0.66190178 0.88030405 0.00000000 0.54543097 0.00000000
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97 0.00000000 0.00000000 -0.17255906 0.00000000 1.32429733
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98 0.00000000 0.00000000 0.00030340 0.00000000 0.00171453
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99 0.00548160 0.00557127 0.00000000 -0.01195580 0.00000000
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100 0.00000000 0.00000000 0.00649641 0.00000000 -0.00026239
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101 0.00000000 0.00000000 0.00317902 0.00000000 0.00114014
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102 -0.01167740 0.00448316 0.00000000 -0.00693233 0.00000000
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103 0.00000000 0.00000000 0.00177055 0.00000000 -0.02207792
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107 0.00000000 0.00000000 0.00267538 0.00000000 -0.10737086
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109 0.00000000 0.00000000 -0.07072659 0.00000000 -0.05030991
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110 0.00000000 0.00000000 -0.69802761 0.00000000 -1.43619830
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111 0.18258520 -0.24783780 0.00000000 -0.25174372 0.00000000
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112 0.00000000 0.00000000 -0.50987979 0.00000000 -1.33319586
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118 0.00000000 0.00000000 -0.00121580 0.00000000 0.00183650
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119 0.00000000 0.00000000 -0.00351815 0.00000000 0.00244474
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120 0.00120876 -0.00578449 0.00000000 0.00330950 0.00000000
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105 0.00000000 0.00000000 0.00000000 0.02804178 0.00000000
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|
|
81 -5.39772560 2.92338100 -3.86103779 0.94566101 1.95500045
|
|
82 -17.41245951 9.43257013 -14.68351888 7.46406031 6.20357219
|
|
83 2.31277171 -1.30087567 -0.15707390 -1.31174471 0.68634419
|
|
84 0.06864119 0.93903561 -14.81805668 5.87167963 9.65274490
|
|
85 3.76881086 -1.03488832 -0.66886194 5.00074249 0.84559352
|
|
86 4.65925094 6.97497702 -2.23692342 -1.10241395 1.39793166
|
|
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
88 1.58609633 -3.68093109 -7.30526343 -3.67085920 5.31405104
|
|
89 -8.57797567 -13.85617534 3.89230636 1.88815413 -3.69703463
|
|
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
91 -1.37757247 6.01639949 12.42616085 6.16489125 -14.07558203
|
|
92 -5.48896654 -5.02783670 4.49072484 2.17592669 -1.72767196
|
|
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
94 -5.74673268 5.75053458 18.08749351 9.07829308 -4.23956972
|
|
95 0.06545478 0.45556510 -0.10419733 -0.22243733 -0.13792829
|
|
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
97 -0.71758920 -0.03564481 0.00641014 -0.70125179 -0.31184491
|
|
98 1.66352140 -0.90615710 2.13043697 -2.89183152 -0.13588609
|
|
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
100 -0.08870259 -0.00007902 -0.04678410 -0.02724399 -0.15569140
|
|
101 1.73607289 -0.95379710 2.15234243 -2.87328782 -0.12724217
|
|
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
103 1.43010065 -0.74759450 2.00124042 -2.95989864 -0.59448754
|
|
104 2.21547145 -1.15338987 1.16370345 -5.13004945 0.51134729
|
|
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
106 -0.12698450 0.51616899 0.28677708 0.23936068 2.17178586
|
|
107 2.03611551 -1.15989192 1.00293925 -5.25467533 -0.00232254
|
|
108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
109 1.44311766 -0.90746057 1.73834693 -4.62586361 6.31299784
|
|
110 0.53749871 0.14530854 -4.04254810 -4.94503642 -0.15226697
|
|
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
112 1.38315548 0.50889811 -0.54575188 -0.14002466 0.85696461
|
|
113 -0.11443856 -0.10423937 -3.87658190 -4.92005639 -0.19527086
|
|
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
115 1.97551853 -2.02273396 -6.65371432 -5.98519181 1.81719590
|
|
116 4.59242288 6.68660407 -2.05196958 -1.00086974 1.08940637
|
|
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
118 0.83695594 -1.68008255 -2.96801909 -1.48238198 1.80240791
|
|
119 2.04272637 3.01583210 -0.91595299 -0.44778499 0.51248573
|
|
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
121 2.22701492 2.86348898 -0.93767251 -0.49528067 0.06746311
|
|
122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
123 0.78633074 -1.64327054 -2.94642879 -1.46358493 1.97977011
|
|
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
125 2.23626708 -3.96928909 -6.66372505 -3.40912404 3.28156681
|
|
126 3.25939343 4.02261740 -1.82158997 -0.93528161 0.16158160
|
|
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
128 0.88360216 -1.58147559 -2.94049529 -1.55276136 -0.11618168
|
|
129 1.53762480 1.73584476 -0.78513552 -0.39212002 0.08957543
|
|
130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
131 0.91775134 1.61494024 -1.04541194 -0.60969916 -1.01507654
|
|
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
133 1.30049282 -1.57421193 -2.82346393 -1.45022430 0.10227697
|
|
134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
135 1.54599470 -2.45117356 -6.69544382 -3.63398759 -2.11289479
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -20.65447454
|
|
2 -15.71348880
|
|
3 -1.52821024
|
|
4 -0.99533963
|
|
5 -0.74635047
|
|
6 -0.66519168
|
|
7 -0.59483496
|
|
8 -0.43100949
|
|
9 0.02880624
|
|
10 0.06410373
|
|
11 0.09123585
|
|
12 0.10842382
|
|
13 0.12550072
|
|
14 0.15030637
|
|
15 0.17351061
|
|
16 0.19348439
|
|
17 0.20531083
|
|
18 0.21749720
|
|
19 0.25787452
|
|
20 0.29805401
|
|
21 0.32928904
|
|
22 0.36940731
|
|
23 0.44591796
|
|
24 0.46034229
|
|
25 0.50689416
|
|
26 0.50879433
|
|
27 0.55280162
|
|
28 0.55468499
|
|
29 0.60107343
|
|
30 0.60819271
|
|
31 0.61721743
|
|
32 0.68101166
|
|
33 0.73861472
|
|
34 0.75524540
|
|
35 0.75855538
|
|
36 0.78729835
|
|
37 0.85572621
|
|
38 0.87484533
|
|
39 0.89822579
|
|
40 0.92112891
|
|
41 0.96900427
|
|
42 1.00661991
|
|
43 1.02462900
|
|
44 1.03035375
|
|
45 1.04455263
|
|
46 1.14301354
|
|
47 1.23600048
|
|
48 1.28347386
|
|
49 1.28851114
|
|
50 1.33364920
|
|
51 1.43769650
|
|
52 1.47095699
|
|
53 1.49771505
|
|
54 1.50936351
|
|
55 1.58858587
|
|
56 1.65055371
|
|
57 1.73436896
|
|
58 1.76460135
|
|
59 1.82441867
|
|
60 1.85119914
|
|
61 1.86223592
|
|
62 1.89051659
|
|
63 2.06174081
|
|
64 2.12841360
|
|
65 2.14168423
|
|
66 2.16339216
|
|
67 2.16616252
|
|
68 2.20831725
|
|
69 2.23466975
|
|
70 2.29727119
|
|
71 2.35355150
|
|
72 2.37252403
|
|
73 2.42835866
|
|
74 2.49565269
|
|
75 2.57081681
|
|
76 2.69405544
|
|
77 2.69417063
|
|
78 2.77860978
|
|
79 2.94049948
|
|
80 3.00413527
|
|
81 3.05610651
|
|
82 3.27388333
|
|
83 3.29038608
|
|
84 3.61447580
|
|
85 3.98068871
|
|
86 4.02654973
|
|
87 4.06223700
|
|
88 4.12333356
|
|
89 4.25861228
|
|
90 4.34102601
|
|
91 4.45967861
|
|
92 4.58652964
|
|
93 4.67376374
|
|
94 4.78083341
|
|
95 4.91874488
|
|
96 4.92497494
|
|
97 5.00144958
|
|
98 5.05254439
|
|
99 5.14681851
|
|
100 5.26582399
|
|
101 5.35938113
|
|
102 5.38399712
|
|
103 5.50420411
|
|
104 5.55111950
|
|
105 5.74515634
|
|
106 5.74519662
|
|
107 5.77443552
|
|
108 5.84084779
|
|
109 5.95433129
|
|
110 6.15452650
|
|
111 6.42802241
|
|
112 6.50276163
|
|
113 6.52419650
|
|
114 6.58190135
|
|
115 6.76860752
|
|
116 6.89164538
|
|
117 7.08998112
|
|
118 7.12027354
|
|
119 7.25586780
|
|
120 7.28831949
|
|
121 7.52108253
|
|
122 7.63411880
|
|
123 7.85723781
|
|
124 8.13685553
|
|
125 8.45787080
|
|
126 9.99879267
|
|
127 11.55273966
|
|
128 12.18253125
|
|
129 12.65655750
|
|
130 13.88903111
|
|
131 14.04297222
|
|
132 14.34285428
|
|
133 16.73761863
|
|
134 17.88139896
|
|
135 21.86117510
|
|
|
|
Total CPU time for RHF = 8.512 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 156.088 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.461404 | 12.555429 |
|
|
| 2 | 0.516705 | 14.060268 |
|
|
| 3 | 0.523841 | 14.254453 |
|
|
| 4 | 0.543875 | 14.799582 |
|
|
| 5 | 0.563597 | 15.336254 |
|
|
| 6 | 0.587168 | 15.977661 |
|
|
| 7 | 0.605849 | 16.485983 |
|
|
| 8 | 0.624493 | 16.993333 |
|
|
| 9 | 0.630444 | 17.155266 |
|
|
| 10 | 0.641661 | 17.460484 |
|
|
| 11 | 0.658945 | 17.930811 |
|
|
| 12 | 0.687776 | 18.715350 |
|
|
| 13 | 0.693630 | 18.874624 |
|
|
| 14 | 0.695152 | 18.916056 |
|
|
| 15 | 0.704085 | 19.159133 |
|
|
| 16 | 0.710052 | 19.321489 |
|
|
| 17 | 0.734304 | 19.981441 |
|
|
| 18 | 0.748611 | 20.370754 |
|
|
| 19 | 0.754249 | 20.524163 |
|
|
| 20 | 0.757974 | 20.625519 |
|
|
| 21 | 0.762734 | 20.755045 |
|
|
| 22 | 0.768910 | 20.923120 |
|
|
| 23 | 0.769460 | 20.938069 |
|
|
| 24 | 0.776582 | 21.131883 |
|
|
| 25 | 0.778414 | 21.181718 |
|
|
| 26 | 0.789327 | 21.478672 |
|
|
| 27 | 0.800150 | 21.773188 |
|
|
| 28 | 0.810286 | 22.049001 |
|
|
| 29 | 0.816438 | 22.216416 |
|
|
| 30 | 0.821807 | 22.362519 |
|
|
| 31 | 0.831065 | 22.614431 |
|
|
| 32 | 0.839117 | 22.833537 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -562.036880 | 17.280990 | 0.772537 | -548.686678 |
|
|
| 2 | -427.585809 | 13.911068 | 0.604102 | -419.182103 |
|
|
| 3 | -41.584719 | 4.780174 | 0.351368 | -39.905119 |
|
|
| 4 | -27.084571 | 2.244037 | 0.871259 | -25.129434 |
|
|
| 5 | -20.309231 | 1.319786 | 0.910716 | -19.107280 |
|
|
| 6 | -18.100787 | 1.313936 | 0.914526 | -16.899159 |
|
|
| 7 | -16.186284 | -0.384969 | 0.930475 | -16.544487 |
|
|
| 8 | -11.728365 | 0.740608 | 0.930214 | -11.039441 |
|
|
| 9 | 0.783858 | -0.111744 | 0.996472 | 0.672508 |
|
|
| 10 | 1.744351 | -1.165757 | 0.954899 | 0.631172 |
|
|
| 11 | 2.482654 | -0.153113 | 0.995574 | 2.330218 |
|
|
| 12 | 2.950362 | -0.158731 | 0.994799 | 2.792457 |
|
|
| 13 | 3.415049 | -0.461940 | 0.985431 | 2.959839 |
|
|
| 14 | 4.090045 | -0.334722 | 0.990018 | 3.758664 |
|
|
| 15 | 4.721464 | -0.171294 | 0.995167 | 4.550998 |
|
|
| 16 | 5.264978 | -0.149677 | 0.994807 | 5.116079 |
|
|
| 17 | 5.586792 | -0.384743 | 0.987174 | 5.206983 |
|
|
| 18 | 5.918400 | -0.311806 | 0.989884 | 5.609749 |
|
|
| 19 | 7.017123 | -0.373522 | 0.988912 | 6.647742 |
|
|
| 20 | 8.110463 | -0.417725 | 0.988854 | 7.697394 |
|
|
| 21 | 8.960411 | -0.307054 | 0.990907 | 8.656149 |
|
|
| 22 | 10.052085 | -0.529744 | 0.984633 | 9.530482 |
|
|
| 23 | 12.134046 | -0.672356 | 0.980304 | 11.474933 |
|
|
| 24 | 12.526552 | -0.731155 | 0.978761 | 11.810926 |
|
|
| 25 | 13.793293 | -0.678272 | 0.980677 | 13.128127 |
|
|
| 26 | 13.844999 | -0.788286 | 0.974575 | 13.076755 |
|
|
| 27 | 15.042498 | -0.707333 | 0.973701 | 14.353768 |
|
|
| 28 | 15.093747 | -0.768744 | 0.971438 | 14.346960 |
|
|
| 29 | 16.356041 | -1.102035 | 0.887944 | 15.377496 |
|
|
| 30 | 16.549767 | -0.906778 | 0.971326 | 15.668989 |
|
|
| 31 | 16.795342 | -0.800575 | 0.971535 | 16.017555 |
|
|
| 32 | 18.531271 | -1.675323 | 0.940402 | 16.955794 |
|
|
| 33 | 20.098730 | -0.774226 | 0.913065 | 19.391812 |
|
|
| 34 | 20.551274 | -0.846096 | 0.902682 | 19.787519 |
|
|
| 35 | 20.641343 | -1.316603 | 0.762124 | 19.637929 |
|
|
| 36 | 21.423479 | -0.858068 | 0.937643 | 20.618918 |
|
|
| 37 | 23.285496 | -1.159362 | 0.801700 | 22.356036 |
|
|
| 38 | 23.805754 | -1.358625 | 0.744580 | 22.794149 |
|
|
| 39 | 24.441969 | -0.881282 | 0.670019 | 23.851493 |
|
|
| 40 | 25.065194 | -0.870947 | 0.794566 | 24.373170 |
|
|
| 41 | 26.367949 | -1.109060 | 0.750440 | 25.535666 |
|
|
| 42 | 27.391523 | -0.928095 | 0.689182 | 26.751896 |
|
|
| 43 | 27.881575 | -0.751960 | 0.735740 | 27.328328 |
|
|
| 44 | 28.037354 | -1.160062 | 0.632767 | 27.303305 |
|
|
| 45 | 28.423725 | -1.240405 | 0.412878 | 27.911589 |
|
|
| 46 | 31.102983 | -1.072657 | 0.631219 | 30.425901 |
|
|
| 47 | 33.633286 | -0.961192 | 0.594952 | 33.061422 |
|
|
| 48 | 34.925103 | -1.900889 | 0.387594 | 34.188329 |
|
|
| 49 | 35.062174 | -1.591312 | 0.362480 | 34.485356 |
|
|
| 50 | 36.290443 | -1.352626 | 0.503184 | 35.609824 |
|
|
| 51 | 39.121714 | -1.556408 | 0.473345 | 38.384997 |
|
|
| 52 | 40.026778 | -2.052190 | 0.433910 | 39.136313 |
|
|
| 53 | 40.754902 | -2.565859 | 0.287530 | 40.017140 |
|
|
| 54 | 41.071873 | -1.879339 | 0.401476 | 40.317365 |
|
|
| 55 | 43.227623 | -2.720148 | 0.214026 | 42.645441 |
|
|
| 56 | 44.913854 | -1.944851 | 0.283134 | 44.363200 |
|
|
| 57 | 47.194583 | -1.660809 | 0.295945 | 46.703075 |
|
|
| 58 | 48.017249 | -1.489653 | 0.328607 | 47.527738 |
|
|
| 59 | 49.644961 | -2.125892 | 0.293860 | 49.020247 |
|
|
| 60 | 50.373694 | -1.845231 | 0.282321 | 49.852747 |
|
|
| 61 | 50.674021 | -1.396986 | 0.287645 | 50.272185 |
|
|
| 62 | 51.443577 | -2.030406 | 0.224529 | 50.987692 |
|
|
| 63 | 56.102825 | -1.928143 | 0.237924 | 55.644074 |
|
|
| 64 | 57.917084 | -2.012674 | 0.163197 | 57.588622 |
|
|
| 65 | 58.278196 | -2.548587 | 0.213646 | 57.733701 |
|
|
| 66 | 58.868899 | -3.005148 | 0.139734 | 58.448979 |
|
|
| 67 | 58.944284 | -2.576221 | 0.207258 | 58.410341 |
|
|
| 68 | 60.091373 | -2.008752 | 0.167283 | 59.755342 |
|
|
| 69 | 60.808461 | -2.671331 | 0.182755 | 60.320263 |
|
|
| 70 | 62.511933 | -2.548280 | 0.185041 | 62.040397 |
|
|
| 71 | 64.043398 | -2.033805 | 0.177751 | 63.681887 |
|
|
| 72 | 64.559667 | -2.398511 | 0.205255 | 64.067362 |
|
|
| 73 | 66.079005 | -1.859734 | 0.164018 | 65.773976 |
|
|
| 74 | 67.910169 | -2.291390 | 0.203588 | 67.443670 |
|
|
| 75 | 69.955489 | -1.787495 | 0.207950 | 69.583779 |
|
|
| 76 | 73.308983 | -2.547277 | 0.160062 | 72.901260 |
|
|
| 77 | 73.312117 | -1.503014 | 0.183233 | 73.036716 |
|
|
| 78 | 75.609823 | -1.795415 | 0.139131 | 75.360025 |
|
|
| 79 | 80.015067 | -2.654228 | 0.166530 | 79.573059 |
|
|
| 80 | 81.746685 | -2.571388 | 0.102299 | 81.483633 |
|
|
| 81 | 83.160894 | -3.160014 | 0.137101 | 82.727653 |
|
|
| 82 | 89.086903 | -2.319149 | 0.097895 | 88.859870 |
|
|
| 83 | 89.535966 | -1.626423 | 0.092866 | 89.384927 |
|
|
| 84 | 98.354896 | -4.278058 | 0.057037 | 98.110889 |
|
|
| 85 | 108.320057 | -1.840015 | 0.087864 | 108.158386 |
|
|
| 86 | 109.567999 | -1.469169 | 0.173743 | 109.312742 |
|
|
| 87 | 110.539099 | -2.255726 | 0.169971 | 110.155691 |
|
|
| 88 | 112.201621 | -1.792147 | 0.123675 | 111.979978 |
|
|
| 89 | 115.882743 | -1.836709 | 0.077922 | 115.739622 |
|
|
| 90 | 118.125334 | -2.329803 | 0.072186 | 117.957156 |
|
|
| 91 | 121.354036 | -3.629415 | 0.072367 | 121.091386 |
|
|
| 92 | 124.805828 | -1.689823 | 0.169839 | 124.518831 |
|
|
| 93 | 127.179589 | -2.059494 | 0.193550 | 126.780975 |
|
|
| 94 | 130.093103 | -1.238857 | 0.079383 | 129.994759 |
|
|
| 95 | 133.845866 | -2.283555 | 0.101671 | 133.613695 |
|
|
| 96 | 134.015394 | -2.386528 | 0.132621 | 133.698890 |
|
|
| 97 | 136.096375 | -2.308124 | 0.119744 | 135.819991 |
|
|
| 98 | 137.486736 | -2.282050 | 0.089335 | 137.282868 |
|
|
| 99 | 140.052065 | -3.290537 | 0.080085 | 139.788544 |
|
|
| 100 | 143.290369 | -2.945310 | 0.107804 | 142.972854 |
|
|
| 101 | 145.836189 | -2.124507 | 0.095384 | 145.633544 |
|
|
| 102 | 146.506024 | -4.098951 | 0.071110 | 146.214547 |
|
|
| 103 | 149.777023 | -3.296591 | 0.133460 | 149.337060 |
|
|
| 104 | 151.053656 | -2.809818 | 0.090397 | 150.799657 |
|
|
| 105 | 156.333667 | -3.240934 | 0.111985 | 155.970729 |
|
|
| 106 | 156.334763 | -3.408938 | 0.107981 | 155.966662 |
|
|
| 107 | 157.130394 | -4.288664 | 0.055158 | 156.893838 |
|
|
| 108 | 158.937564 | -2.712232 | 0.090854 | 158.691147 |
|
|
| 109 | 162.025607 | -1.776954 | 0.079768 | 161.883863 |
|
|
| 110 | 167.473196 | -3.468885 | 0.067063 | 167.240561 |
|
|
| 111 | 174.915399 | -3.073747 | 0.077290 | 174.677830 |
|
|
| 112 | 176.949157 | -2.284154 | 0.205166 | 176.480527 |
|
|
| 113 | 177.532429 | -2.454567 | 0.168961 | 177.117704 |
|
|
| 114 | 179.102658 | -3.222328 | 0.070792 | 178.874543 |
|
|
| 115 | 184.183192 | 0.120583 | 0.053820 | 184.189682 |
|
|
| 116 | 187.531223 | -0.908923 | 0.074128 | 187.463847 |
|
|
| 117 | 192.928213 | -5.166085 | 0.221978 | 191.781455 |
|
|
| 118 | 193.752512 | -3.587298 | 0.125823 | 193.301147 |
|
|
| 119 | 197.442220 | -3.789530 | 0.085915 | 197.116641 |
|
|
| 120 | 198.325275 | -2.404478 | 0.040162 | 198.228707 |
|
|
| 121 | 204.659080 | -1.131304 | 0.041769 | 204.611827 |
|
|
| 122 | 207.734954 | -5.087361 | 0.131098 | 207.068008 |
|
|
| 123 | 213.806331 | -4.173334 | 0.083898 | 213.456199 |
|
|
| 124 | 221.415117 | -5.034008 | 0.041871 | 221.204336 |
|
|
| 125 | 230.150387 | -0.739341 | 0.062966 | 230.103834 |
|
|
| 126 | 272.081007 | -1.060295 | 0.304640 | 271.757999 |
|
|
| 127 | 314.366058 | -2.369030 | 0.131303 | 314.054999 |
|
|
| 128 | 331.503561 | -1.818516 | 0.265173 | 331.021340 |
|
|
| 129 | 344.402472 | -3.065525 | 0.179735 | 343.851491 |
|
|
| 130 | 377.939787 | -2.142956 | 0.304817 | 377.286577 |
|
|
| 131 | 382.128738 | -1.985678 | 0.180767 | 381.769793 |
|
|
| 132 | 390.288944 | -2.016194 | 0.284156 | 389.716031 |
|
|
| 133 | 455.453802 | -4.351685 | 0.109900 | 454.975553 |
|
|
| 134 | 486.577650 | -6.171279 | 0.167271 | 485.545374 |
|
|
| 135 | 594.872874 | -1.652920 | 0.286887 | 594.398673 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -11.039441
|
|
G0W0 LUMO energy (eV): 0.672508
|
|
G0W0 HOMO-LUMO gap (eV): 11.711949
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.5823263126
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.5823263126
|
|
Tr@RPA@G0W0 total energy = -130.4224225777
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.090427 | 2.460656 |
|
|
| 2 | 0.259076 | 7.049823 |
|
|
| 3 | 0.301985 | 8.217433 |
|
|
| 4 | 0.314507 | 8.558160 |
|
|
| 5 | 0.320512 | 8.721583 |
|
|
| 6 | 0.331254 | 9.013892 |
|
|
| 7 | 0.367040 | 9.987668 |
|
|
| 8 | 0.379581 | 10.328933 |
|
|
| 9 | 0.382432 | 10.406494 |
|
|
| 10 | 0.395472 | 10.761347 |
|
|
| 11 | 0.409216 | 11.135323 |
|
|
| 12 | 0.412645 | 11.228644 |
|
|
| 13 | 0.420846 | 11.451791 |
|
|
| 14 | 0.438204 | 11.924137 |
|
|
| 15 | 0.460957 | 12.543272 |
|
|
| 16 | 0.477436 | 12.991692 |
|
|
| 17 | 0.480505 | 13.075212 |
|
|
| 18 | 0.517069 | 14.070175 |
|
|
| 19 | 0.525584 | 14.301867 |
|
|
| 20 | 0.526381 | 14.323548 |
|
|
| 21 | 0.532717 | 14.495961 |
|
|
| 22 | 0.533239 | 14.510160 |
|
|
| 23 | 0.535680 | 14.576585 |
|
|
| 24 | 0.545938 | 14.855738 |
|
|
| 25 | 0.549264 | 14.946227 |
|
|
| 26 | 0.562925 | 15.317963 |
|
|
| 27 | 0.567954 | 15.454810 |
|
|
| 28 | 0.573780 | 15.613349 |
|
|
| 29 | 0.583889 | 15.888441 |
|
|
| 30 | 0.598004 | 16.272511 |
|
|
| 31 | 0.606099 | 16.492804 |
|
|
| 32 | 0.607693 | 16.536177 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 2.460656 eV
|
|
--------------------------------
|
|
8 -> 10 = -0.669492
|
|
8 -> 13 = 0.196811
|
|
8 -> 17 = 0.130712
|
|
8 <- 10 = 0.082780
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 7.049823 eV
|
|
--------------------------------
|
|
8 -> 9 = 0.609575
|
|
8 -> 11 = -0.072930
|
|
8 -> 12 = 0.086763
|
|
8 -> 14 = -0.319202
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 8.217433 eV
|
|
--------------------------------
|
|
6 -> 10 = 0.659899
|
|
6 -> 13 = -0.196622
|
|
6 -> 17 = -0.130181
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 8.558160 eV
|
|
--------------------------------
|
|
8 -> 11 = 0.667353
|
|
8 -> 12 = 0.084265
|
|
8 -> 20 = -0.165816
|
|
8 -> 21 = -0.073506
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 8.721583 eV
|
|
--------------------------------
|
|
8 -> 10 = -0.194340
|
|
8 -> 13 = -0.663238
|
|
8 -> 19 = 0.097703
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 9.013892 eV
|
|
--------------------------------
|
|
7 -> 10 = 0.103015
|
|
8 -> 9 = 0.073547
|
|
8 -> 12 = -0.661573
|
|
8 -> 14 = -0.081350
|
|
8 -> 16 = 0.110849
|
|
8 -> 18 = 0.083467
|
|
8 -> 22 = -0.087492
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 9.987668 eV
|
|
--------------------------------
|
|
7 -> 10 = 0.163285
|
|
8 -> 9 = -0.322364
|
|
8 -> 14 = -0.516679
|
|
8 -> 15 = 0.243813
|
|
8 -> 18 = -0.117397
|
|
8 -> 22 = 0.088511
|
|
8 -> 24 = -0.102904
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 10.328933 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.658076
|
|
5 -> 13 = -0.196559
|
|
5 -> 17 = -0.132783
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 10.406494 eV
|
|
--------------------------------
|
|
7 -> 10 = 0.622888
|
|
7 -> 13 = -0.134703
|
|
8 -> 12 = 0.117080
|
|
8 -> 14 = 0.157638
|
|
8 -> 15 = -0.084221
|
|
8 -> 16 = 0.145660
|
|
7 <- 10 = -0.079894
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 10.761347 eV
|
|
--------------------------------
|
|
8 -> 9 = -0.099899
|
|
8 -> 11 = -0.077169
|
|
8 -> 14 = -0.247723
|
|
8 -> 15 = -0.631946
|
|
8 -> 20 = -0.081258
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 11.711949 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 2.460656 1.984567 -0.476089 1.034699
|
|
2 7.049823 7.012486 -0.037338 1.002913
|
|
3 8.217433 7.697370 -0.520063 1.037636
|
|
4 8.558160 8.518079 -0.040081 1.003572
|
|
5 8.721583 8.667751 -0.053832 1.004677
|
|
6 9.013892 8.972834 -0.041058 1.004132
|
|
7 9.987668 9.936164 -0.051504 1.004436
|
|
8 10.328933 9.825925 -0.503008 1.036146
|
|
9 10.406494 10.101285 -0.305209 1.031269
|
|
10 10.761347 10.728260 -0.033087 1.003290
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.046701 | 1.270785 |
|
|
| 2 | 0.204074 | 5.553124 |
|
|
| 3 | 0.242340 | 6.594408 |
|
|
| 4 | 0.251340 | 6.839319 |
|
|
| 5 | 0.306645 | 8.344241 |
|
|
| 6 | 0.317220 | 8.631985 |
|
|
| 7 | 0.317699 | 8.645017 |
|
|
| 8 | 0.338347 | 9.206893 |
|
|
| 9 | 0.352549 | 9.593357 |
|
|
| 10 | 0.392137 | 10.670586 |
|
|
| 11 | 0.394834 | 10.743977 |
|
|
| 12 | 0.406045 | 11.049056 |
|
|
| 13 | 0.406076 | 11.049898 |
|
|
| 14 | 0.429769 | 11.694603 |
|
|
| 15 | 0.453651 | 12.344477 |
|
|
| 16 | 0.463774 | 12.619934 |
|
|
| 17 | 0.466845 | 12.703498 |
|
|
| 18 | 0.508404 | 13.834391 |
|
|
| 19 | 0.510849 | 13.900899 |
|
|
| 20 | 0.514629 | 14.003770 |
|
|
| 21 | 0.518853 | 14.118701 |
|
|
| 22 | 0.528204 | 14.373160 |
|
|
| 23 | 0.528315 | 14.376179 |
|
|
| 24 | 0.533795 | 14.525305 |
|
|
| 25 | 0.534283 | 14.538589 |
|
|
| 26 | 0.542823 | 14.770954 |
|
|
| 27 | 0.543470 | 14.788568 |
|
|
| 28 | 0.553627 | 15.064966 |
|
|
| 29 | 0.564352 | 15.356795 |
|
|
| 30 | 0.574192 | 15.624549 |
|
|
| 31 | 0.587662 | 15.991097 |
|
|
| 32 | 0.595113 | 16.193861 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 1.270785 eV
|
|
--------------------------------
|
|
8 -> 10 = -0.668961
|
|
8 -> 13 = 0.211473
|
|
8 -> 17 = 0.146791
|
|
8 <- 10 = -0.130487
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 5.553124 eV
|
|
--------------------------------
|
|
7 -> 10 = 0.655969
|
|
7 -> 13 = -0.218509
|
|
7 -> 17 = -0.160769
|
|
7 <- 10 = 0.104630
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 6.594408 eV
|
|
--------------------------------
|
|
8 -> 9 = -0.552512
|
|
8 -> 12 = -0.134452
|
|
8 -> 14 = 0.358097
|
|
8 -> 18 = 0.118493
|
|
8 -> 22 = -0.109280
|
|
8 -> 24 = 0.076317
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 6.839319 eV
|
|
--------------------------------
|
|
6 -> 10 = 0.650818
|
|
6 -> 13 = -0.210735
|
|
6 -> 17 = -0.146754
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 8.344241 eV
|
|
--------------------------------
|
|
8 -> 11 = 0.643690
|
|
8 -> 12 = 0.151931
|
|
8 -> 18 = -0.071732
|
|
8 -> 20 = -0.189298
|
|
8 -> 21 = -0.085789
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 8.631985 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.080102
|
|
8 -> 10 = 0.207154
|
|
8 -> 13 = 0.651252
|
|
8 -> 19 = -0.107413
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 8.645017 eV
|
|
--------------------------------
|
|
8 -> 9 = 0.190262
|
|
8 -> 11 = 0.147897
|
|
8 -> 12 = -0.604033
|
|
8 -> 14 = -0.071552
|
|
8 -> 18 = 0.176909
|
|
8 -> 22 = -0.124273
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 9.206893 eV
|
|
--------------------------------
|
|
5 -> 10 = 0.646649
|
|
5 -> 13 = -0.205423
|
|
5 -> 17 = -0.143096
|
|
8 -> 13 = -0.078937
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 9.593357 eV
|
|
--------------------------------
|
|
8 -> 9 = 0.369867
|
|
8 -> 12 = 0.165206
|
|
8 -> 14 = 0.434199
|
|
8 -> 15 = -0.217911
|
|
8 -> 16 = -0.075098
|
|
8 -> 18 = 0.222743
|
|
8 -> 22 = -0.091734
|
|
8 -> 24 = 0.149957
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 10.670586 eV
|
|
--------------------------------
|
|
8 -> 9 = -0.135092
|
|
8 -> 12 = 0.085409
|
|
8 -> 14 = -0.315712
|
|
8 -> 15 = -0.552066
|
|
8 -> 16 = -0.080748
|
|
8 -> 18 = 0.173588
|
|
8 -> 20 = -0.083714
|
|
8 -> 25 = -0.074063
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 11.711949 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 1.270785 0.672928 -0.597857 1.035658
|
|
2 5.553124 4.865752 -0.687372 1.036782
|
|
3 6.594408 6.496416 -0.097993 1.005581
|
|
4 6.839319 6.182352 -0.656967 1.038560
|
|
5 8.344241 8.273856 -0.070385 1.005156
|
|
6 8.631985 8.562813 -0.069172 1.005030
|
|
7 8.645017 8.571704 -0.073313 1.005007
|
|
8 9.206893 8.619922 -0.586971 1.035037
|
|
9 9.593357 9.515753 -0.077605 1.004196
|
|
10 10.670586 10.628574 -0.042013 1.003417
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.4484613517
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.1093225158
|
|
Tr@BSE@G0W0 correlation energy = -0.5577838674
|
|
Tr@BSE@G0W0 total energy = -130.3978801325
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 1190.061 seconds
|
|
|
|
Total CPU time for QuAcK = 1388.911 seconds
|
|
|