2723 lines
198 KiB
Plaintext
2723 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.600602 seconds
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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 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 3.5904796384
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------------------
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Nuclear repulsion energy = 0.2785143214
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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 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 1.188 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9152238045 | -0.4905452146 | 1.000000 |
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| 2 | -0.9471101615 | -0.4539263997 | 0.030874 |
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| 3 | -0.9573393183 | -0.4596616761 | 0.035694 |
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||
| 4 | -0.9705417608 | -0.4834476540 | 0.040194 |
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||
| 5 | -0.9849823968 | -0.5160896941 | 0.037784 |
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||
| 6 | -0.9960007275 | -0.5478706826 | 0.029333 |
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||
| 7 | -1.0019983173 | -0.5721222046 | 0.019584 |
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||
| 8 | -1.0045399657 | -0.5879567896 | 0.011880 |
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||
| 9 | -1.0054592972 | -0.5974396598 | 0.006830 |
|
||
| 10 | -1.0057627200 | -0.6028686729 | 0.003817 |
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||
| 11 | -1.0058578984 | -0.6059044777 | 0.002103 |
|
||
| 12 | -1.0058869353 | -0.6075806359 | 0.001151 |
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||
| 13 | -1.0058956608 | -0.6084996087 | 0.000627 |
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||
| 14 | -1.0058982612 | -0.6090014530 | 0.000341 |
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||
| 15 | -1.0058990327 | -0.6092748895 | 0.000185 |
|
||
| 16 | -1.0058992611 | -0.6094236837 | 0.000101 |
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||
| 17 | -1.0058993286 | -0.6095045927 | 0.000055 |
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||
| 18 | -1.0058993485 | -0.6095485698 | 0.000030 |
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||
| 19 | -1.0058993544 | -0.6095724674 | 0.000016 |
|
||
| 20 | -1.0058993562 | -0.6095854519 | 0.000009 |
|
||
| 21 | -1.0058993567 | -0.6095925062 | 0.000005 |
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||
| 22 | -1.0058993568 | -0.6095963387 | 0.000003 |
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||
| 23 | -1.0058993569 | -0.6095984207 | 0.000001 |
|
||
| 24 | -1.0058993569 | -0.6095995518 | 0.000001 |
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||
| 25 | -1.0058993569 | -0.6096001662 | 0.000000 |
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||
| 26 | -1.0058993569 | -0.6096005000 | 0.000000 |
|
||
| 27 | -1.0058993569 | -0.6096006813 | 0.000000 |
|
||
| 28 | -1.0058993569 | -0.6096007799 | 0.000000 |
|
||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
|
||
-------------------------------------------------
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One-electron energy: -1.5724397577 au
|
||
One-electron a energy: -0.7862198789 au
|
||
One-electron b energy: -0.7862198789 au
|
||
Kinetic energy: 0.9674558711 au
|
||
Kinetic a energy: 0.4837279355 au
|
||
Kinetic b energy: 0.4837279355 au
|
||
Potential energy: -2.5398956288 au
|
||
Potential a energy: -1.2699478144 au
|
||
Potential b energy: -1.2699478144 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2880260794 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.2880260794 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8976268593 au
|
||
Hartree aa energy: 0.3048003899 au
|
||
Hartree ab energy: 0.2880260794 au
|
||
Hartree bb energy: 0.3048003899 au
|
||
Exchange energy: -0.6096007799 au
|
||
Exchange a energy: -0.3048003899 au
|
||
Exchange b energy: -0.3048003899 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2844136783 au
|
||
Nuclear repulsion: 0.2785143214 au
|
||
UHF energy: -1.0058993569 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.556543 eV
|
||
UHF LUMO a energy: 1.628178 eV
|
||
UHF HOMOa-LUMOa gap: 15.184721 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.556543 eV
|
||
UHF LUMO b energy: 1.628178 eV
|
||
UHF HOMOb-LUMOb gap : 15.184721 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.116589
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.869987
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.99250758 0.22294135 0.10280984 -0.11664729 0.00000000
|
||
2 0.00704520 0.00995828 0.25098801 0.06424165 0.00000000
|
||
3 0.00655859 -0.02238458 -2.60420422 -0.52796911 0.00000000
|
||
4 0.00089313 0.32743787 2.17674781 0.95045421 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.54543919
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.17487305
|
||
7 -0.00053674 0.00856687 -0.04303527 0.14985561 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.96542884
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.63013538
|
||
10 0.00152484 -0.04204011 0.14640591 -0.53720052 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 1.10363604
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.35383633
|
||
13 -0.00470406 -0.01472207 -0.08284925 0.29334871 0.00000000
|
||
14 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00069044
|
||
17 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022136
|
||
19 -0.00065338 0.00075426 0.02072201 0.00623503 0.00000000
|
||
20 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00089879
|
||
23 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00028816
|
||
25 -0.00164018 -0.00177637 0.28758707 0.03255651 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.79553246
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.11406422
|
||
28 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.35577293
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.35329986
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.25505536
|
||
33 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.11327133
|
||
35 -0.00074598 0.01384792 -0.05807340 0.21355218 0.00000000
|
||
36 -0.10935378 -0.74447295 0.04861398 0.04077375 0.00000000
|
||
37 0.00962153 -0.02407874 0.04400966 -0.36285956 0.00000000
|
||
38 0.02860100 0.77621181 -0.50097318 2.92897326 0.00000000
|
||
39 0.01819127 -1.00622302 -0.17143580 -2.19808835 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.39056051
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12521745
|
||
42 0.00074339 0.01033223 0.10750313 -0.02043996 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.41779460
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.45455858
|
||
45 0.00184296 -0.04052127 -0.38986793 0.06777207 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.72860844
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.23359887
|
||
48 0.00818671 0.01939991 0.18288510 -0.02670347 0.00000000
|
||
49 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00031904
|
||
52 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00010229
|
||
54 -0.00043748 -0.00817279 0.00218667 -0.02174147 0.00000000
|
||
55 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117202
|
||
58 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00037576
|
||
60 -0.00236881 -0.07973564 0.07600331 -0.32615760 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.57280012
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.08212864
|
||
63 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.25616400
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25275195
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.18364523
|
||
68 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.08103471
|
||
70 0.00020000 0.01598238 0.15295365 -0.02592557 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.03122274 0.00000000 0.00000000 0.44830725
|
||
2 0.00000000 0.05167707 0.00000000 0.00000000 0.07155206
|
||
3 0.00000000 -0.59219529 0.00000000 0.00000000 -0.63867079
|
||
4 0.00000000 0.27351258 0.00000000 0.00000000 0.91918143
|
||
5 0.17487305 0.00000000 -0.03240680 0.44034504 0.00000000
|
||
6 0.54543919 0.00000000 -0.44034504 -0.03240680 0.00000000
|
||
7 0.00000000 0.48037399 0.00000000 0.00000000 0.66506113
|
||
8 -0.63013538 0.00000000 0.11732022 -1.59415227 0.00000000
|
||
9 -1.96542884 0.00000000 1.59415227 0.11732022 0.00000000
|
||
10 0.00000000 -1.72026104 0.00000000 0.00000000 -2.44839719
|
||
11 0.35383633 0.00000000 -0.07179757 0.97558851 0.00000000
|
||
12 1.10363604 0.00000000 -0.97558851 -0.07179757 0.00000000
|
||
13 0.00000000 1.00287244 0.00000000 0.00000000 1.78991829
|
||
14 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00022136 0.00000000 -0.00014238 0.00193460 0.00000000
|
||
17 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
|
||
18 0.00069044 0.00000000 -0.00193460 -0.00014238 0.00000000
|
||
19 0.00000000 0.01094861 0.00000000 0.00000000 0.00326835
|
||
20 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00028816 0.00000000 0.00108452 -0.01473653 0.00000000
|
||
23 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
|
||
24 -0.00089879 0.00000000 0.01473653 0.00108452 0.00000000
|
||
25 0.00000000 0.01579280 0.00000000 0.00000000 0.10951425
|
||
26 0.25505536 0.00000000 -0.04680077 0.63593086 0.00000000
|
||
27 0.35577293 0.00000000 -0.28439693 -0.02092994 0.00000000
|
||
28 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
|
||
29 0.11406422 0.00000000 -0.02092994 0.28439693 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.11327133 0.00000000 -0.02118891 0.28791582 0.00000000
|
||
32 0.79553246 0.00000000 -0.63593086 -0.04680077 0.00000000
|
||
33 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
|
||
34 0.35329986 0.00000000 -0.28791582 -0.02118891 0.00000000
|
||
35 0.00000000 0.68640020 0.00000000 0.00000000 0.97052695
|
||
36 0.00000000 -0.04220351 0.00000000 0.00000000 -0.28628865
|
||
37 0.00000000 0.11485822 0.00000000 0.00000000 0.01109887
|
||
38 0.00000000 -0.93496727 0.00000000 0.00000000 0.23607686
|
||
39 0.00000000 0.37462549 0.00000000 0.00000000 -0.87143945
|
||
40 0.12521745 0.00000000 0.04916628 -0.66807354 0.00000000
|
||
41 0.39056051 0.00000000 0.66807354 0.04916628 0.00000000
|
||
42 0.00000000 -0.43267316 0.00000000 0.00000000 0.77589110
|
||
43 -0.45455858 0.00000000 -0.17928139 2.43608337 0.00000000
|
||
44 -1.41779460 0.00000000 -2.43608337 -0.17928139 0.00000000
|
||
45 0.00000000 1.56033534 0.00000000 0.00000000 -2.86395573
|
||
46 0.23359887 0.00000000 0.10041890 -1.36449642 0.00000000
|
||
47 0.72860844 0.00000000 1.36449642 0.10041890 0.00000000
|
||
48 0.00000000 -0.81377087 0.00000000 0.00000000 1.94991320
|
||
49 0.00000000 0.00560616 0.00000000 0.00000000 -0.00472950
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00010229 0.00000000 -0.00010997 0.00149432 0.00000000
|
||
52 0.00000000 0.00560616 0.00000000 0.00000000 -0.00472950
|
||
53 -0.00031904 0.00000000 -0.00149432 -0.00010997 0.00000000
|
||
54 0.00000000 0.01342509 0.00000000 0.00000000 -0.00144710
|
||
55 0.00000000 0.11040372 0.00000000 0.00000000 -0.02177087
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00037576 0.00000000 0.00072755 -0.00988597 0.00000000
|
||
58 0.00000000 0.11040372 0.00000000 0.00000000 -0.02177087
|
||
59 -0.00117202 0.00000000 0.00988597 0.00072755 0.00000000
|
||
60 0.00000000 0.05032721 0.00000000 0.00000000 -0.04828274
|
||
61 0.18364523 0.00000000 0.07142953 -0.97058752 0.00000000
|
||
62 0.25616400 0.00000000 0.43405994 0.03194426 0.00000000
|
||
63 0.00000000 -0.28171121 0.00000000 0.00000000 0.49574222
|
||
64 0.08212864 0.00000000 0.03194426 -0.43405994 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.08103471 0.00000000 0.03212960 -0.43657842 0.00000000
|
||
67 0.57280012 0.00000000 0.97058752 0.07142953 0.00000000
|
||
68 0.00000000 -0.28171121 0.00000000 0.00000000 0.49574222
|
||
69 0.25275195 0.00000000 0.43657842 0.03212960 0.00000000
|
||
70 0.00000000 -0.61857192 0.00000000 0.00000000 1.13008282
|
||
11 12 13 14 15
|
||
1 2.78316612 0.63408662 -0.12676324 0.00000000 0.00000000
|
||
2 1.33958493 0.50262177 -0.05814846 0.00000000 0.00000000
|
||
3 -6.72026990 -2.14862729 0.49919074 0.00000000 0.00000000
|
||
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59 0.00952745 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.29092633 0.62777287 3.17566618 -3.51578247
|
||
61 0.43910558 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -2.06594851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.36509111 1.98639033 -0.05231015 -0.25697981
|
||
64 0.19637398 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.19541931 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -4.61960130 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.36509111 1.98639033 -0.05231015 -0.25697981
|
||
69 -2.05590492 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.24265874 4.06260786 0.01862222 -0.39243812
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.10935378 0.74447295 -0.04861398 -0.04077375 0.00000000
|
||
2 -0.00962153 0.02407874 -0.04400966 0.36285956 0.00000000
|
||
3 -0.02860100 -0.77621181 0.50097318 -2.92897326 0.00000000
|
||
4 -0.01819127 1.00622302 0.17143580 2.19808835 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.06330275
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.40522794
|
||
7 0.00074339 0.01033223 0.10750313 -0.02043996 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.22979872
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.47103963
|
||
10 0.00184296 -0.04052127 -0.38986793 0.06777207 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11809417
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.75597120
|
||
13 0.00818671 0.01939991 0.18288510 -0.02670347 0.00000000
|
||
14 0.00045287 0.00862446 -0.00624320 0.02391844 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005171
|
||
17 0.00045287 0.00862446 -0.00624320 0.02391844 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00033103
|
||
19 0.00043748 0.00817279 -0.00218667 0.02174147 0.00000000
|
||
20 0.00043974 0.07731451 -0.05045878 0.30939347 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018996
|
||
23 0.00043974 0.07731451 -0.05045878 0.30939347 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00121603
|
||
25 0.00236881 0.07973564 -0.07600331 0.32615760 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.09284048
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.26578419
|
||
28 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.04151952
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.04096649
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.59431153
|
||
33 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.26224401
|
||
35 0.00020000 0.01598238 0.15295365 -0.02592557 0.00000000
|
||
36 0.99250758 -0.22294135 -0.10280984 0.11664729 0.00000000
|
||
37 -0.00704520 -0.00995828 -0.25098801 -0.06424165 0.00000000
|
||
38 -0.00655859 0.02238458 2.60420422 0.52796911 0.00000000
|
||
39 -0.00089313 -0.32743787 -2.17674781 -0.95045421 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.08840577
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.56592306
|
||
42 -0.00053674 0.00856687 -0.04303527 0.14985561 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.31856026
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -2.03924017
|
||
45 0.00152484 -0.04204011 0.14640591 -0.53720052 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.17887933
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 1.14508290
|
||
48 -0.00470406 -0.01472207 -0.08284925 0.29334871 0.00000000
|
||
49 0.00080142 0.00008583 -0.02358045 -0.00222864 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00011191
|
||
52 0.00080142 0.00008583 -0.02358045 -0.00222864 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00071637
|
||
54 0.00065338 -0.00075426 -0.02072201 -0.00623503 0.00000000
|
||
55 0.00039992 -0.00567453 -0.26857326 -0.05488491 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014568
|
||
58 0.00039992 -0.00567453 -0.26857326 -0.05488491 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00093255
|
||
60 0.00164018 0.00177637 -0.28758707 -0.03255651 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.12894134
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.36913392
|
||
63 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.05766432
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.05726348
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.82540854
|
||
68 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.36656797
|
||
70 -0.00074598 0.01384792 -0.05807340 0.21355218 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.04220351 0.00000000 0.00000000 -0.28628865
|
||
2 0.00000000 -0.11485822 0.00000000 0.00000000 0.01109887
|
||
3 0.00000000 0.93496727 0.00000000 0.00000000 0.23607686
|
||
4 0.00000000 -0.37462549 0.00000000 0.00000000 -0.87143945
|
||
5 0.40522794 0.00000000 0.45717500 0.48962292 0.00000000
|
||
6 0.06330275 0.00000000 -0.48962292 0.45717500 0.00000000
|
||
7 0.00000000 -0.43267316 0.00000000 0.00000000 -0.77589110
|
||
8 -1.47103963 0.00000000 -1.66705661 -1.78537566 0.00000000
|
||
9 -0.22979872 0.00000000 1.78537566 -1.66705661 0.00000000
|
||
10 0.00000000 1.56033534 0.00000000 0.00000000 2.86395573
|
||
11 0.75597120 0.00000000 0.93374997 1.00002272 0.00000000
|
||
12 0.11809417 0.00000000 -1.00002272 0.93374997 0.00000000
|
||
13 0.00000000 -0.81377087 0.00000000 0.00000000 -1.94991320
|
||
14 0.00000000 -0.00560616 0.00000000 0.00000000 -0.00472950
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00033103 0.00000000 0.00102259 0.00109517 0.00000000
|
||
17 0.00000000 -0.00560616 0.00000000 0.00000000 -0.00472950
|
||
18 0.00005171 0.00000000 -0.00109517 0.00102259 0.00000000
|
||
19 0.00000000 -0.01342509 0.00000000 0.00000000 -0.00144710
|
||
20 0.00000000 -0.11040372 0.00000000 0.00000000 -0.02177087
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00121603 0.00000000 -0.00676515 -0.00724530 0.00000000
|
||
23 0.00000000 -0.11040372 0.00000000 0.00000000 -0.02177087
|
||
24 0.00018996 0.00000000 0.00724530 -0.00676515 0.00000000
|
||
25 0.00000000 -0.05032721 0.00000000 0.00000000 -0.04828274
|
||
26 0.59431153 0.00000000 0.66419088 0.71133171 0.00000000
|
||
27 0.04151952 0.00000000 -0.31811721 0.29703519 0.00000000
|
||
28 0.00000000 -0.28171121 0.00000000 0.00000000 -0.49574222
|
||
29 0.26578419 0.00000000 0.29703519 0.31811721 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.26224401 0.00000000 0.29875863 0.31996297 0.00000000
|
||
32 0.09284048 0.00000000 -0.71133171 0.66419088 0.00000000
|
||
33 0.00000000 -0.28171121 0.00000000 0.00000000 -0.49574222
|
||
34 0.04096649 0.00000000 -0.31996297 0.29875863 0.00000000
|
||
35 0.00000000 -0.61857192 0.00000000 0.00000000 -1.13008282
|
||
36 0.00000000 -0.03122274 0.00000000 0.00000000 0.44830725
|
||
37 0.00000000 -0.05167707 0.00000000 0.00000000 0.07155206
|
||
38 0.00000000 0.59219529 0.00000000 0.00000000 -0.63867079
|
||
39 0.00000000 -0.27351258 0.00000000 0.00000000 0.91918143
|
||
40 0.56592306 0.00000000 -0.30133620 -0.32272349 0.00000000
|
||
41 0.08840577 0.00000000 0.32272349 -0.30133620 0.00000000
|
||
42 0.00000000 0.48037399 0.00000000 0.00000000 -0.66506113
|
||
43 -2.03924017 0.00000000 1.09090769 1.16833468 0.00000000
|
||
44 -0.31856026 0.00000000 -1.16833468 1.09090769 0.00000000
|
||
45 0.00000000 -1.72026104 0.00000000 0.00000000 2.44839719
|
||
46 1.14508290 0.00000000 -0.66761314 -0.71499687 0.00000000
|
||
47 0.17887933 0.00000000 0.71499687 -0.66761314 0.00000000
|
||
48 0.00000000 1.00287244 0.00000000 0.00000000 -1.78991829
|
||
49 0.00000000 -0.00381987 0.00000000 0.00000000 0.00822219
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00071637 0.00000000 0.00132388 0.00141784 0.00000000
|
||
52 0.00000000 -0.00381987 0.00000000 0.00000000 0.00822219
|
||
53 -0.00011191 0.00000000 -0.00141784 0.00132388 0.00000000
|
||
54 0.00000000 -0.01094861 0.00000000 0.00000000 0.00326835
|
||
55 0.00000000 -0.07254456 0.00000000 0.00000000 0.07474968
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00093255 0.00000000 -0.01008448 -0.01080022 0.00000000
|
||
58 0.00000000 -0.07254456 0.00000000 0.00000000 0.07474968
|
||
59 0.00014568 0.00000000 0.01080022 -0.01008448 0.00000000
|
||
60 0.00000000 -0.01579280 0.00000000 0.00000000 0.10951425
|
||
61 0.82540854 0.00000000 -0.43517917 -0.46606594 0.00000000
|
||
62 0.05766432 0.00000000 0.20843102 -0.19461804 0.00000000
|
||
63 0.00000000 0.31076866 0.00000000 0.00000000 -0.42245226
|
||
64 0.36913392 0.00000000 -0.19461804 -0.20843102 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.36656797 0.00000000 -0.19702609 -0.21100998 0.00000000
|
||
67 0.12894134 0.00000000 0.46606594 -0.43517917 0.00000000
|
||
68 0.00000000 0.31076866 0.00000000 0.00000000 -0.42245226
|
||
69 0.05726348 0.00000000 0.21100998 -0.19702609 0.00000000
|
||
70 0.00000000 0.68640020 0.00000000 0.00000000 -0.97052695
|
||
11 12 13 14 15
|
||
1 0.82966471 2.84738774 -0.14902258 0.00000000 0.00000000
|
||
2 0.19066626 1.39879208 -0.06436719 0.00000000 0.00000000
|
||
3 -1.29870658 -6.88531740 0.55548466 0.00000000 0.00000000
|
||
4 -0.04106248 0.64857935 -0.12969429 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.76172010 -0.07007489
|
||
6 0.00000000 0.00000000 0.00000000 0.07007489 0.76172010
|
||
7 0.13368967 -0.16839346 1.29740804 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -2.85890478 0.26300663
|
||
9 0.00000000 0.00000000 0.00000000 -0.26300663 -2.85890478
|
||
10 -0.52595659 0.63960408 -4.82983918 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.42165111 -0.03879004
|
||
12 0.00000000 0.00000000 0.00000000 0.03879004 0.42165111
|
||
13 0.47885142 -0.46407976 0.88582228 0.00000000 0.00000000
|
||
14 0.02059354 0.05968904 -0.03013069 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00036164 -0.00003327
|
||
17 0.02059354 0.05968904 -0.03013069 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00003327 0.00036164
|
||
19 0.00668565 0.05794170 0.04675433 0.00000000 0.00000000
|
||
20 0.18879294 1.01019565 0.05024045 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00860576 -0.00079169
|
||
23 0.18879294 1.01019565 0.05024045 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00079169 0.00860576
|
||
25 0.27728992 1.02759369 -0.56112251 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.13735425 -0.10463157
|
||
27 0.00000000 0.00000000 0.00000000 0.04679266 0.50864028
|
||
28 0.07675843 -0.10313127 0.86199361 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.50864028 -0.04679266
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.49430541 -0.04547392
|
||
32 0.00000000 0.00000000 0.00000000 0.10463157 1.13735425
|
||
33 0.07675843 -0.10313127 0.86199361 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.04547392 0.49430541
|
||
35 0.20714207 -0.24618234 1.87130852 0.00000000 0.00000000
|
||
36 2.78316612 -0.63408662 -0.12676324 0.00000000 0.00000000
|
||
37 1.33958493 -0.50262177 -0.05814846 0.00000000 0.00000000
|
||
38 -6.72026990 2.14862729 0.49919074 0.00000000 0.00000000
|
||
39 0.62827347 -0.37489803 -0.05293050 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 2.10987267 -0.19409898
|
||
41 0.00000000 0.00000000 0.00000000 0.19409898 2.10987267
|
||
42 0.12176816 -0.16480035 -1.45571143 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -8.00761148 0.73666494
|
||
44 0.00000000 0.00000000 0.00000000 -0.73666494 -8.00761148
|
||
45 -0.44737750 0.64864379 5.45891852 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 1.51351115 -0.13923635
|
||
47 0.00000000 0.00000000 0.00000000 0.13923635 1.51351115
|
||
48 0.29070478 -0.55788282 -1.08571968 0.00000000 0.00000000
|
||
49 0.05956370 -0.00987015 -0.02962750 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00842037 0.00077464
|
||
52 0.05956370 -0.00987015 -0.02962750 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00077464 -0.00842037
|
||
54 0.05168346 -0.02111968 0.04680892 0.00000000 0.00000000
|
||
55 0.94497484 -0.30680292 0.06009791 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.05090048 -0.00468262
|
||
58 0.94497484 -0.30680292 0.06009791 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00468262 0.05090048
|
||
60 1.00227401 -0.24035010 -0.56135181 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.12123582 -0.28713993
|
||
62 0.00000000 0.00000000 0.00000000 0.12841288 1.39585909
|
||
63 0.07783178 -0.09526586 -0.96487840 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.39585909 -0.12841288
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.38998858 -0.12787282
|
||
67 0.00000000 0.00000000 0.00000000 0.28713993 3.12123582
|
||
68 0.07783178 -0.09526586 -0.96487840 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.12787282 1.38998858
|
||
70 0.17209768 -0.25228143 -2.10705385 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.37106887 0.20523376 -2.11006269 0.08165658 0.00000000
|
||
6 0.20523376 -0.37106887 -0.08165658 -2.11006269 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -1.42521284 -0.78826823 7.97835621 -0.30875162 0.00000000
|
||
9 -0.78826823 1.42521284 0.30875162 7.97835621 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.21202975 0.11727112 -1.55860503 0.06031591 0.00000000
|
||
12 0.11727112 -0.21202975 -0.06031591 -1.55860503 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.07007691
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040363
|
||
16 -0.08503410 -0.04703135 -0.03861992 0.00149454 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.07007691
|
||
18 -0.04703135 0.08503410 -0.00149454 -0.03861992 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.48768790
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00280900
|
||
22 0.57096083 0.31579163 0.26257107 -0.01016115 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.48768790
|
||
24 0.31579163 -0.57096083 0.01016115 0.26257107 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.53832317 0.29774013 -3.11158467 0.12041413 0.00000000
|
||
27 0.13315343 -0.24074544 -0.05385083 -1.39154297 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00411726
|
||
29 0.24074544 0.13315343 -1.39154297 0.05385083 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00002371
|
||
31 0.25886287 0.14317397 -1.39090295 0.05382607 0.00000000
|
||
32 0.29774013 -0.53832317 -0.12041413 -3.11158467 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00411726
|
||
34 0.14317397 -0.25886287 -0.05382607 -1.39090295 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.25553685 -0.14133439 0.71891085 -0.02782088 0.00000000
|
||
41 -0.14133439 0.25553685 0.02782088 0.71891085 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.95357583 0.52741142 -2.76048402 0.10682701 0.00000000
|
||
44 0.52741142 -0.95357583 -0.10682701 -2.76048402 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.25604611 -0.14161605 0.62637509 -0.02423987 0.00000000
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43 0.00000000 0.00000000 -0.26831939 -0.24733687 0.00000000
|
||
44 0.00000000 0.00000000 -0.24733687 0.26831939 0.00000000
|
||
45 0.00000000 1.11484645 0.00000000 0.00000000 -1.07831963
|
||
46 0.00000000 0.00000000 0.09825694 0.09057327 0.00000000
|
||
47 0.00000000 0.00000000 0.09057327 -0.09825694 0.00000000
|
||
48 0.00000000 -0.16894146 0.00000000 0.00000000 0.70453128
|
||
49 0.47913710 0.41980868 0.00000000 0.00000000 -0.48437963
|
||
50 0.01054498 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.61228420 0.56440371 0.00000000
|
||
52 -0.47913710 0.41980868 0.00000000 0.00000000 -0.48437963
|
||
53 0.00000000 0.00000000 0.56440371 -0.61228420 0.00000000
|
||
54 0.00000000 -0.90656972 0.00000000 0.00000000 0.85718927
|
||
55 -0.24183033 -0.23975594 0.00000000 0.00000000 0.61457520
|
||
56 -0.00532227 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.35381482 -0.32614658 0.00000000
|
||
58 0.24183033 -0.23975594 0.00000000 0.00000000 0.61457520
|
||
59 0.00000000 0.00000000 -0.32614658 0.35381482 0.00000000
|
||
60 0.00000000 0.39893055 0.00000000 0.00000000 -0.54647019
|
||
61 0.00000000 0.00000000 0.06955953 0.06411999 0.00000000
|
||
62 0.00000000 0.00000000 0.02867533 -0.03110797 0.00000000
|
||
63 0.01263392 -0.22807413 0.00000000 0.00000000 0.10397043
|
||
64 0.00000000 0.00000000 0.03110797 0.02867533 0.00000000
|
||
65 0.00027805 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.11165596 0.10292449 0.00000000
|
||
67 0.00000000 0.00000000 0.06411999 -0.06955953 0.00000000
|
||
68 -0.01263392 -0.22807413 0.00000000 0.00000000 0.10397043
|
||
69 0.00000000 0.00000000 0.10292449 -0.11165596 0.00000000
|
||
70 0.00000000 -0.46721833 0.00000000 0.00000000 0.71932733
|
||
61 62 63 64 65
|
||
1 -7.03931887 0.00000000 0.00000000 10.78698309 0.00000000
|
||
2 1.64645245 0.00000000 0.00000000 -2.28408130 0.00000000
|
||
3 4.55407268 0.00000000 0.00000000 -7.30308674 0.00000000
|
||
4 1.95265878 0.00000000 0.00000000 -2.70063803 0.00000000
|
||
5 0.00000000 0.52722552 -0.10894761 0.00000000 1.27345681
|
||
6 0.00000000 0.10894761 0.52722552 0.00000000 0.13492954
|
||
7 0.19905649 0.00000000 0.00000000 0.62837893 0.00000000
|
||
8 0.00000000 -3.71540514 0.76776349 0.00000000 -8.26418734
|
||
9 0.00000000 -0.76776349 -3.71540514 0.00000000 -0.87563472
|
||
10 -1.36428111 0.00000000 0.00000000 -3.66961542 0.00000000
|
||
11 0.00000000 0.23993765 -0.04958150 0.00000000 0.64479446
|
||
12 0.00000000 0.04958150 0.23993765 0.00000000 0.06831941
|
||
13 0.10680342 0.00000000 0.00000000 0.30889255 0.00000000
|
||
14 0.29118846 0.00000000 0.00000000 -0.48554848 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00879504 0.00181744 0.00000000 -0.00551714
|
||
17 0.29118846 0.00000000 0.00000000 -0.48554848 0.00000000
|
||
18 0.00000000 -0.00181744 -0.00879504 0.00000000 -0.00058457
|
||
19 0.19818043 0.00000000 0.00000000 -0.42229332 0.00000000
|
||
20 -0.46932271 0.00000000 0.00000000 0.75570191 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00107294 -0.00022172 0.00000000 0.00951712
|
||
23 -0.46932271 0.00000000 0.00000000 0.75570191 0.00000000
|
||
24 0.00000000 0.00022172 0.00107294 0.00000000 0.00100839
|
||
25 -0.40586646 0.00000000 0.00000000 0.65766817 0.00000000
|
||
26 0.00000000 2.09814402 -0.43356736 0.00000000 4.61459282
|
||
27 0.00000000 0.19389722 0.93831853 0.00000000 0.21866094
|
||
28 0.30702153 0.00000000 0.00000000 0.92416578 0.00000000
|
||
29 0.00000000 0.93831853 -0.19389722 0.00000000 2.06370865
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.96290132 -0.19897708 0.00000000 2.05367595
|
||
32 0.00000000 0.43356736 2.09814402 0.00000000 0.48894072
|
||
33 0.30702153 0.00000000 0.00000000 0.92416578 0.00000000
|
||
34 0.00000000 0.19897708 0.96290132 0.00000000 0.21759792
|
||
35 0.79024041 0.00000000 0.00000000 1.95419854 0.00000000
|
||
36 -12.80611828 0.00000000 0.00000000 -4.13171208 0.00000000
|
||
37 2.84961647 0.00000000 0.00000000 0.79643492 0.00000000
|
||
38 8.48695525 0.00000000 0.00000000 2.95187674 0.00000000
|
||
39 3.37215787 0.00000000 0.00000000 0.91027028 0.00000000
|
||
40 0.00000000 1.19197667 -0.24631397 0.00000000 -0.70101629
|
||
41 0.00000000 0.24631397 1.19197667 0.00000000 -0.07427641
|
||
42 0.14658321 0.00000000 0.00000000 0.80614273 0.00000000
|
||
43 0.00000000 -7.91483320 1.63554707 0.00000000 4.34520818
|
||
44 0.00000000 -1.63554707 -7.91483320 0.00000000 0.46039798
|
||
45 -0.82999595 0.00000000 0.00000000 -4.86565060 0.00000000
|
||
46 0.00000000 0.57846294 -0.11953548 0.00000000 -0.36959211
|
||
47 0.00000000 0.11953548 0.57846294 0.00000000 -0.03916026
|
||
48 0.08750106 0.00000000 0.00000000 0.39282356 0.00000000
|
||
49 0.53869497 0.00000000 0.00000000 0.19834705 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.01010150 -0.00208741 0.00000000 0.00076063
|
||
52 0.53869497 0.00000000 0.00000000 0.19834705 0.00000000
|
||
53 0.00000000 0.00208741 0.01010150 0.00000000 0.00008059
|
||
54 0.48450211 0.00000000 0.00000000 0.18673934 0.00000000
|
||
55 -0.86196933 0.00000000 0.00000000 -0.31360258 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00644084 0.00133096 0.00000000 0.00701670
|
||
58 -0.86196933 0.00000000 0.00000000 -0.31360258 0.00000000
|
||
59 0.00000000 -0.00133096 -0.00644084 0.00000000 0.00074346
|
||
60 -0.81404264 0.00000000 0.00000000 -0.26279989 0.00000000
|
||
61 0.00000000 4.43568461 -0.91660440 0.00000000 -2.41068991
|
||
62 0.00000000 0.40991795 1.98369846 0.00000000 -0.11422973
|
||
63 0.22962011 0.00000000 0.00000000 1.19770994 0.00000000
|
||
64 0.00000000 1.98369846 -0.40991795 0.00000000 -1.07809330
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.99713746 -0.41269503 0.00000000 -1.05550833
|
||
67 0.00000000 0.91660440 4.43568461 0.00000000 -0.25542545
|
||
68 0.22962011 0.00000000 0.00000000 1.19770994 0.00000000
|
||
69 0.00000000 0.41269503 1.99713746 0.00000000 -0.11183674
|
||
70 0.42080803 0.00000000 0.00000000 2.65329520 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 2.90084502 -5.71881438 53.60597928 55.99341729
|
||
2 0.00000000 -0.74195637 1.19902355 -26.01983877 -26.99334624
|
||
3 0.00000000 -1.96543062 3.62528388 -31.46338758 -33.33231804
|
||
4 0.00000000 -0.76320932 1.63621048 -15.16691572 -15.57485078
|
||
5 0.13492954 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -1.27345681 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.82175438 1.46156813 0.04327667 -0.28424664
|
||
8 -0.87563472 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 8.26418734 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -5.63033405 -7.81809119 -0.08143746 0.98083723
|
||
11 0.06831941 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.64479446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.42978481 0.60708895 0.04487425 -0.17145270
|
||
14 0.00000000 -0.05909837 0.20055925 3.47783975 3.60163859
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00058457 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.05909837 0.20055925 3.47783975 3.60163859
|
||
18 0.00551714 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.13541860 0.54195969 3.50391991 3.55315855
|
||
20 0.00000000 0.16566350 -0.24720570 3.24207634 3.42066288
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00100839 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.16566350 -0.24720570 3.24207634 3.42066288
|
||
24 -0.00951712 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.29092633 -0.62777287 3.17566618 3.51578247
|
||
26 0.48894072 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -2.06370865 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.36509111 1.98639033 0.05231015 -0.25697981
|
||
29 0.21866094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.21759792 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -4.61459282 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.36509111 1.98639033 0.05231015 -0.25697981
|
||
34 -2.05367595 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.24265874 4.06260786 -0.01862222 -0.39243812
|
||
36 0.00000000 0.02587637 5.06227669 54.60945219 -55.01174960
|
||
37 0.00000000 -0.13729364 -1.08686026 -26.50409789 26.51760184
|
||
38 0.00000000 -0.08954679 -3.22303687 -32.06151798 32.75669715
|
||
39 0.00000000 0.01190121 -1.45338681 -15.44585656 15.29704261
|
||
40 -0.07427641 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.70101629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.15114705 1.14853450 -0.03794409 -0.28510829
|
||
43 0.46039798 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -4.34520818 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 7.21535582 -5.73229362 0.06307086 0.98263652
|
||
46 -0.03916026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.36959211 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.54658644 0.45066368 -0.04172359 -0.17229033
|
||
49 0.00000000 0.04718923 -0.15712453 3.54255187 -3.53819004
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00008059 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.04718923 -0.15712453 3.54255187 -3.53819004
|
||
53 -0.00076063 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.09007160 -0.50530163 3.56769541 -3.48926939
|
||
55 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00074346 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004
|
||
59 -0.00701670 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.01395722 0.60899391 3.23910435 -3.45790384
|
||
61 -0.25542545 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.07809330 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
|
||
64 -0.11422973 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.11183674 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 2.41068991 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
|
||
69 1.05550833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -4.03172355 2.87628820 0.02596638 -0.39230511
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49819377
|
||
2 0.05983443
|
||
3 0.24804963
|
||
4 0.34767873
|
||
5 0.43874723
|
||
6 0.43874723
|
||
7 0.52474463
|
||
8 0.61121294
|
||
9 0.61121294
|
||
10 0.86438854
|
||
11 1.14983555
|
||
12 1.24434402
|
||
13 1.62512306
|
||
14 1.82926697
|
||
15 1.82926697
|
||
16 1.90165463
|
||
17 1.90165463
|
||
18 1.91319813
|
||
19 1.91319813
|
||
20 2.04243692
|
||
21 2.04243692
|
||
22 2.07011727
|
||
23 2.13722464
|
||
24 2.13722464
|
||
25 2.23416505
|
||
26 2.41015577
|
||
27 2.41015577
|
||
28 3.02794958
|
||
29 3.05482890
|
||
30 3.17255477
|
||
31 4.40105096
|
||
32 4.40105096
|
||
33 4.43330526
|
||
34 4.52953603
|
||
35 4.52953603
|
||
36 4.75001875
|
||
37 5.96786379
|
||
38 5.96786379
|
||
39 6.02382388
|
||
40 6.04140609
|
||
41 6.04140609
|
||
42 6.05378181
|
||
43 6.05378181
|
||
44 6.08405026
|
||
45 6.08405026
|
||
46 6.09643109
|
||
47 6.09643109
|
||
48 6.21142903
|
||
49 6.21142903
|
||
50 6.56884943
|
||
51 8.04383338
|
||
52 8.04383338
|
||
53 8.10575273
|
||
54 8.10575273
|
||
55 8.17611844
|
||
56 8.17611844
|
||
57 8.23284687
|
||
58 8.37781599
|
||
59 8.37781599
|
||
60 8.99513737
|
||
61 9.62886576
|
||
62 9.69310573
|
||
63 9.69310573
|
||
64 9.70124070
|
||
65 9.76082712
|
||
66 9.76082712
|
||
67 9.88783874
|
||
68 9.97212193
|
||
69 22.49289512
|
||
70 23.10715467
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49819377
|
||
2 0.05983443
|
||
3 0.24804963
|
||
4 0.34767873
|
||
5 0.43874723
|
||
6 0.43874723
|
||
7 0.52474463
|
||
8 0.61121294
|
||
9 0.61121294
|
||
10 0.86438854
|
||
11 1.14983555
|
||
12 1.24434402
|
||
13 1.62512306
|
||
14 1.82926697
|
||
15 1.82926697
|
||
16 1.90165463
|
||
17 1.90165463
|
||
18 1.91319813
|
||
19 1.91319813
|
||
20 2.04243692
|
||
21 2.04243692
|
||
22 2.07011727
|
||
23 2.13722464
|
||
24 2.13722464
|
||
25 2.23416505
|
||
26 2.41015577
|
||
27 2.41015577
|
||
28 3.02794958
|
||
29 3.05482890
|
||
30 3.17255477
|
||
31 4.40105096
|
||
32 4.40105096
|
||
33 4.43330526
|
||
34 4.52953603
|
||
35 4.52953603
|
||
36 4.75001875
|
||
37 5.96786379
|
||
38 5.96786379
|
||
39 6.02382388
|
||
40 6.04140609
|
||
41 6.04140609
|
||
42 6.05378181
|
||
43 6.05378181
|
||
44 6.08405026
|
||
45 6.08405026
|
||
46 6.09643109
|
||
47 6.09643109
|
||
48 6.21142903
|
||
49 6.21142903
|
||
50 6.56884943
|
||
51 8.04383338
|
||
52 8.04383338
|
||
53 8.10575273
|
||
54 8.10575273
|
||
55 8.17611844
|
||
56 8.17611844
|
||
57 8.23284687
|
||
58 8.37781599
|
||
59 8.37781599
|
||
60 8.99513737
|
||
61 9.62886576
|
||
62 9.69310573
|
||
63 9.69310573
|
||
64 9.70124070
|
||
65 9.76082712
|
||
66 9.76082712
|
||
67 9.88783874
|
||
68 9.97212193
|
||
69 22.49289512
|
||
70 23.10715467
|
||
|
||
Total CPU time for UHF = 2.449 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.586 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.565055 | 15.375943 |
|
||
| 2 | 0.587049 | 15.974421 |
|
||
| 3 | 0.773234 | 21.040772 |
|
||
| 4 | 0.795876 | 21.656892 |
|
||
| 5 | 0.850655 | 23.147494 |
|
||
| 6 | 0.870482 | 23.687018 |
|
||
| 7 | 0.957816 | 26.063489 |
|
||
| 8 | 0.957816 | 26.063489 |
|
||
| 9 | 1.001411 | 27.249782 |
|
||
| 10 | 1.001411 | 27.249782 |
|
||
| 11 | 1.049019 | 28.545264 |
|
||
| 12 | 1.082786 | 29.464109 |
|
||
| 13 | 1.127630 | 30.684388 |
|
||
| 14 | 1.127630 | 30.684388 |
|
||
| 15 | 1.140999 | 31.048177 |
|
||
| 16 | 1.140999 | 31.048177 |
|
||
| 17 | 1.382182 | 37.611096 |
|
||
| 18 | 1.394206 | 37.938282 |
|
||
| 19 | 1.700057 | 46.260920 |
|
||
| 20 | 1.722819 | 46.880284 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.556543 -13.556543| 0.146166 0.146166| 0.952830 0.952830| -13.417272 -13.417272|
|
||
| 2| 1.628178 1.628178| -0.905616 -0.905616| 0.974824 0.974824| 0.745362 0.745362|
|
||
| 3| 6.749774 6.749774| -0.205285 -0.205285| 0.991679 0.991679| 6.546198 6.546198|
|
||
| 4| 9.460820 9.460820| -1.017516 -1.017516| 0.965235 0.965235| 8.478678 8.478678|
|
||
| 5| 11.938920 11.938920| -0.503765 -0.503765| 0.982561 0.982561| 11.443941 11.443941|
|
||
| 6| 11.938920 11.938920| -0.503765 -0.503765| 0.982561 0.982561| 11.443941 11.443941|
|
||
| 7| 14.279029 14.279029| -0.894950 -0.894950| 0.924857 0.924857| 13.451328 13.451328|
|
||
| 8| 16.631951 16.631951| -0.703554 -0.703554| 0.968100 0.968100| 15.950840 15.950840|
|
||
| 9| 16.631951 16.631951| -0.703554 -0.703554| 0.968100 0.968100| 15.950840 15.950840|
|
||
| 10| 23.521210 23.521210| -0.607997 -0.607997| 0.473518 0.473518| 23.233313 23.233313|
|
||
| 11| 31.288619 31.288619| -0.644598 -0.644598| 0.571904 0.571904| 30.919971 30.919971|
|
||
| 12| 33.860326 33.860326| -0.486987 -0.486987| 0.456956 0.456956| 33.637794 33.637794|
|
||
| 13| 44.221851 44.221851| -0.621843 -0.621843| 0.176550 0.176550| 44.112065 44.112065|
|
||
| 14| 49.776890 49.776890| -1.057806 -1.057806| 0.449398 0.449398| 49.301514 49.301514|
|
||
| 15| 49.776890 49.776890| -1.057806 -1.057806| 0.449398 0.449398| 49.301514 49.301514|
|
||
| 16| 51.746658 51.746658| -0.401488 -0.401488| 0.799224 0.799224| 51.425779 51.425779|
|
||
| 17| 51.746658 51.746658| -0.401488 -0.401488| 0.799224 0.799224| 51.425779 51.425779|
|
||
| 18| 52.060773 52.060773| -1.151219 -1.151219| 0.833302 0.833302| 51.101460 51.101460|
|
||
| 19| 52.060773 52.060773| -1.151219 -1.151219| 0.833302 0.833302| 51.101460 51.101460|
|
||
| 20| 55.577540 55.577540| -0.665933 -0.665933| 0.936875 0.936875| 54.953644 54.953644|
|
||
| 21| 55.577540 55.577540| -0.665933 -0.665933| 0.936875 0.936875| 54.953644 54.953644|
|
||
| 22| 56.330760 56.330760| -1.590179 -1.590179| 0.735610 0.735610| 55.161009 55.161009|
|
||
| 23| 58.156845 58.156845| -0.866543 -0.866543| 0.933156 0.933156| 57.348225 57.348225|
|
||
| 24| 58.156845 58.156845| -0.866543 -0.866543| 0.933156 0.933156| 57.348225 57.348225|
|
||
| 25| 60.794727 60.794727| -1.027187 -1.027187| 0.195692 0.195692| 60.593715 60.593715|
|
||
| 26| 65.583679 65.583679| -2.823165 -2.823165| 0.205540 0.205540| 65.003406 65.003406|
|
||
| 27| 65.583679 65.583679| -2.823165 -2.823165| 0.205540 0.205540| 65.003406 65.003406|
|
||
| 28| 82.394705 82.394705| -0.748608 -0.748608| 0.112710 0.112710| 82.310329 82.310329|
|
||
| 29| 83.126128 83.126128| 2.409314 2.409314| 0.101073 0.101073| 83.369644 83.369644|
|
||
| 30| 86.329613 86.329613| 1.089331 1.089331| 0.232309 0.232309| 86.582674 86.582674|
|
||
| 31| 119.758696 119.758696| -0.755554 -0.755554| 0.807281 0.807281| 119.148752 119.148752|
|
||
| 32| 119.758696 119.758696| -0.755554 -0.755554| 0.807281 0.807281| 119.148752 119.148752|
|
||
| 33| 120.636381 120.636381| -0.839613 -0.839613| 0.208567 0.208567| 120.461265 120.461265|
|
||
| 34| 123.254953 123.254953| -1.023351 -1.023351| 0.803862 0.803862| 122.432320 122.432320|
|
||
| 35| 123.254953 123.254953| -1.023351 -1.023351| 0.803862 0.803862| 122.432320 122.432320|
|
||
| 36| 129.254594 129.254594| -1.331009 -1.331009| 0.613428 0.613428| 128.438116 128.438116|
|
||
| 37| 162.393845 162.393845| -0.727304 -0.727304| 0.881020 0.881020| 161.753076 161.753076|
|
||
| 38| 162.393845 162.393845| -0.727304 -0.727304| 0.881020 0.881020| 161.753076 161.753076|
|
||
| 39| 163.916597 163.916597| -0.368020 -0.368020| 0.915065 0.915065| 163.579834 163.579834|
|
||
| 40| 164.395033 164.395033| -0.997663 -0.997663| 0.944814 0.944814| 163.452427 163.452427|
|
||
| 41| 164.395033 164.395033| -0.997663 -0.997663| 0.944814 0.944814| 163.452427 163.452427|
|
||
| 42| 164.731794 164.731794| -1.057162 -1.057162| 0.945348 0.945348| 163.732408 163.732408|
|
||
| 43| 164.731794 164.731794| -1.057162 -1.057162| 0.945348 0.945348| 163.732408 163.732408|
|
||
| 44| 165.555440 165.555440| -1.093705 -1.093705| 0.943386 0.943386| 164.523654 164.523654|
|
||
| 45| 165.555440 165.555440| -1.093705 -1.093705| 0.943386 0.943386| 164.523654 164.523654|
|
||
| 46| 165.892340 165.892340| -1.099560 -1.099560| 0.938457 0.938457| 164.860450 164.860450|
|
||
| 47| 165.892340 165.892340| -1.099560 -1.099560| 0.938457 0.938457| 164.860450 164.860450|
|
||
| 48| 169.021593 169.021593| -1.308253 -1.308253| 0.894176 0.894176| 167.851785 167.851785|
|
||
| 49| 169.021593 169.021593| -1.308253 -1.308253| 0.894176 0.894176| 167.851785 167.851785|
|
||
| 50| 178.747497 178.747497| -4.193978 -4.193978| 0.168647 0.168647| 178.040197 178.040197|
|
||
| 51| 218.883855 218.883855| -2.088681 -2.088681| 0.766583 0.766583| 217.282707 217.282707|
|
||
| 52| 218.883855 218.883855| -2.088681 -2.088681| 0.766583 0.766583| 217.282707 217.282707|
|
||
| 53| 220.568767 220.568767| -2.506303 -2.506303| 0.842634 0.842634| 218.456870 218.456870|
|
||
| 54| 220.568767 220.568767| -2.506303 -2.506303| 0.842634 0.842634| 218.456870 218.456870|
|
||
| 55| 222.483515 222.483515| -3.030167 -3.030167| 0.421535 0.421535| 221.206193 221.206193|
|
||
| 56| 222.483515 222.483515| -3.030167 -3.030167| 0.421535 0.421535| 221.206193 221.206193|
|
||
| 57| 224.027174 224.027174| -1.716301 -1.716301| 0.288560 0.288560| 223.531918 223.531918|
|
||
| 58| 227.971985 227.971985| -5.099371 -5.099371| 0.192426 0.192426| 226.990733 226.990733|
|
||
| 59| 227.971985 227.971985| -5.099371 -5.099371| 0.192426 0.192426| 226.990733 226.990733|
|
||
| 60| 244.770155 244.770155| -11.147111 -11.147111| 0.036189 0.036189| 244.366754 244.366754|
|
||
| 61| 262.014783 262.014783| -2.723923 -2.723923| 0.520188 0.520188| 260.597831 260.597831|
|
||
| 62| 263.762842 263.762842| -2.029080 -2.029080| 0.866465 0.866465| 262.004714 262.004714|
|
||
| 63| 263.762842 263.762842| -2.029080 -2.029080| 0.866465 0.866465| 262.004714 262.004714|
|
||
| 64| 263.984206 263.984206| -3.043089 -3.043089| 0.503978 0.503978| 262.450555 262.450555|
|
||
| 65| 265.605635 265.605635| -2.034685 -2.034685| 0.523871 0.523871| 264.539722 264.539722|
|
||
| 66| 265.605635 265.605635| -2.034685 -2.034685| 0.523871 0.523871| 264.539722 264.539722|
|
||
| 67| 269.061797 269.061797| -1.845526 -1.845526| 0.566121 0.566121| 268.017006 268.017006|
|
||
| 68| 271.355259 271.355259| -2.894424 -2.894424| 0.426652 0.426652| 270.120347 270.120347|
|
||
| 69| 612.062852 612.062852| -0.974232 -0.974232| 0.969227 0.969227| 611.118601 611.118601|
|
||
| 70| 628.777706 628.777706| 1.871869 1.871869| 0.157231 0.157231| 629.072022 629.072022|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.417272 eV
|
||
UG0W0 LUMO energy: 0.745362 eV
|
||
UG0W0 HOMO-LUMO gap : 14.162634 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.037386 au
|
||
RPA@UG0W0 correlation energy: -0.031486 au
|
||
GM@UG0W0 total energy : -1.065422 au
|
||
GM@UG0W0 correlation energy: -0.059522 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.261111 | 7.105186 |
|
||
| 2 | 0.292883 | 7.969745 |
|
||
| 3 | 0.464534 | 12.640608 |
|
||
| 4 | 0.487600 | 13.268264 |
|
||
| 5 | 0.564607 | 15.363726 |
|
||
| 6 | 0.564607 | 15.363726 |
|
||
| 7 | 0.579201 | 15.760861 |
|
||
| 8 | 0.587783 | 15.994383 |
|
||
| 9 | 0.612343 | 16.662705 |
|
||
| 10 | 0.612343 | 16.662705 |
|
||
| 11 | 0.660885 | 17.983602 |
|
||
| 12 | 0.697091 | 18.968825 |
|
||
| 13 | 0.799962 | 21.768072 |
|
||
| 14 | 0.799962 | 21.768072 |
|
||
| 15 | 0.814294 | 22.158057 |
|
||
| 16 | 0.814294 | 22.158057 |
|
||
| 17 | 1.052481 | 28.639480 |
|
||
| 18 | 1.067103 | 29.037362 |
|
||
| 19 | 1.274734 | 34.687265 |
|
||
| 20 | 1.283634 | 34.929465 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 -1.171464 1.372328 0.267954
|
||
3 -0.000000 -0.000000 -0.439683 0.193322 0.059870
|
||
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
8 -0.000000 -0.000000 0.221285 0.048967 0.019188
|
||
9 0.148845 -1.325307 -0.000000 1.778593 0.726073
|
||
10 -1.325307 -0.148845 0.000000 1.778593 0.726073
|
||
11 0.000000 -0.000000 0.758425 0.575208 0.253431
|
||
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.174332 0.067250 -0.000000 0.034914 0.018620
|
||
14 -0.067250 -0.174332 -0.000000 0.034914 0.018620
|
||
15 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
18 -0.000000 0.000000 -0.211415 0.044696 0.031797
|
||
19 0.000000 -0.000000 -0.055983 0.003134 0.002663
|
||
20 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 7.105186 eV f = 0.0000 <S**2> = 0.3293
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.693746
|
||
1A -> 4A = -0.127270
|
||
1B -> 2B = 0.693746
|
||
1B -> 4B = -0.127270
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 7.969745 eV f = 0.2680 <S**2> = 0.1270
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.694739
|
||
1B -> 2B = 0.694739
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.640608 eV f = 0.0599 <S**2> = 1.2024
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.692266
|
||
1B -> 3B = 0.692266
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.268264 eV f = 0.0000 <S**2> = 0.9812
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.699100
|
||
1B -> 3B = 0.699100
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.363726 eV f = 0.0000 <S**2> = 1.2723
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.390048
|
||
1A -> 6A = 0.576276
|
||
1A -> 8A = -0.115163
|
||
1B -> 5B = 0.690014
|
||
1B -> 8B = 0.109836
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.363726 eV f = 0.0000 <S**2> = 1.2723
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.576276
|
||
1A -> 6A = -0.390048
|
||
1A -> 9A = -0.115163
|
||
1B -> 6B = -0.690014
|
||
1B -> 9B = 0.109836
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.760861 eV f = 0.0000 <S**2> = 0.9659
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.125084
|
||
1A -> 4A = 0.687895
|
||
1B -> 2B = 0.125084
|
||
1B -> 4B = 0.687895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.994383 eV f = 0.0192 <S**2> = 0.7536
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.688165
|
||
1B -> 4B = 0.688165
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.662705 eV f = 0.7261 <S**2> = 0.7586
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.281566
|
||
1A -> 6A = 0.626969
|
||
1A -> 8A = -0.162540
|
||
1B -> 5B = -0.686652
|
||
1B -> 8B = -0.132712
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.662705 eV f = 0.7261 <S**2> = 0.7586
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.626969
|
||
1A -> 6A = 0.281566
|
||
1A -> 9A = 0.162540
|
||
1B -> 6B = -0.686652
|
||
1B -> 9B = 0.132712
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.983602 eV f = 0.2534 <S**2> = 1.2612
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.111541
|
||
1A -> 7A = -0.686960
|
||
1B -> 4B = -0.111541
|
||
1B -> 7B = 0.686960
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.968825 eV f = 0.0000 <S**2> = 0.6548
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.698849
|
||
1B -> 7B = 0.698849
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.768072 eV f = 0.0186 <S**2> = 1.2402
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.165469
|
||
1A -> 8A = 0.199493
|
||
1A -> 9A = 0.657204
|
||
1B -> 6B = 0.143580
|
||
1B -> 8B = 0.617996
|
||
1B -> 9B = 0.299659
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.768072 eV f = 0.0186 <S**2> = 1.2402
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.165469
|
||
1A -> 8A = -0.657204
|
||
1A -> 9A = 0.199493
|
||
1B -> 5B = 0.143580
|
||
1B -> 8B = -0.299659
|
||
1B -> 9B = 0.617996
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.158057 eV f = 0.0000 <S**2> = 0.7284
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.116002
|
||
1A -> 8A = -0.379281
|
||
1A -> 9A = -0.583491
|
||
1B -> 8B = 0.685919
|
||
1B -> 9B = 0.117605
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.158057 eV f = 0.0000 <S**2> = 0.7284
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.116002
|
||
1A -> 8A = -0.583491
|
||
1A -> 9A = 0.379281
|
||
1B -> 8B = 0.117605
|
||
1B -> 9B = -0.685919
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.639480 eV f = 0.0000 <S**2> = 1.3242
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.696844
|
||
1B -> 10B = 0.696844
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 29.037362 eV f = 0.0318 <S**2> = 0.6769
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.698073
|
||
1B -> 10B = 0.698073
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.687265 eV f = 0.0027 <S**2> = 1.1136
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.701383
|
||
1B -> 11B = -0.701383
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.929465 eV f = 0.0000 <S**2> = 0.9672
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.691336
|
||
1A -> 12A = -0.135187
|
||
1B -> 11B = 0.691336
|
||
1B -> 12B = -0.135187
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.124289
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0058993569
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.496 seconds
|
||
|
||
Total CPU time for QuAcK = 19.722 seconds
|
||
|