2729 lines
198 KiB
Plaintext
2729 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000105 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.596201 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 4.9132879262
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------------------
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Nuclear repulsion energy = 0.2035296964
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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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Total CPU time for reading integrals = 1.194 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 | -0.8453004236 | -0.4241487154 | 1.000000 |
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| 2 | -0.8873256165 | -0.4132998126 | 0.057951 |
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| 3 | -0.9349849368 | -0.4705629084 | 0.071167 |
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||
| 4 | -0.9791775708 | -0.5444320701 | 0.049660 |
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||
| 5 | -0.9958290896 | -0.5882827601 | 0.023604 |
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||
| 6 | -0.9995942267 | -0.6080044786 | 0.009797 |
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||
| 7 | -1.0003053578 | -0.6165031685 | 0.003977 |
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||
| 8 | -1.0004330323 | -0.6201653910 | 0.001637 |
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||
| 9 | -1.0004556943 | -0.6217428444 | 0.000694 |
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||
| 10 | -1.0004597143 | -0.6224204627 | 0.000300 |
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||
| 11 | -1.0004604287 | -0.6227106063 | 0.000129 |
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||
| 12 | -1.0004605559 | -0.6228344837 | 0.000055 |
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||
| 13 | -1.0004605785 | -0.6228872508 | 0.000023 |
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||
| 14 | -1.0004605826 | -0.6229096870 | 0.000010 |
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||
| 15 | -1.0004605833 | -0.6229192135 | 0.000004 |
|
||
| 16 | -1.0004605834 | -0.6229232543 | 0.000002 |
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||
| 17 | -1.0004605835 | -0.6229249669 | 0.000001 |
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||
| 18 | -1.0004605835 | -0.6229256923 | 0.000000 |
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||
| 19 | -1.0004605835 | -0.6229259994 | 0.000000 |
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||
| 20 | -1.0004605835 | -0.6229261293 | 0.000000 |
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||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.4084055854 au
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One-electron a energy: -0.7042027927 au
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||
One-electron b energy: -0.7042027927 au
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||
Kinetic energy: 0.9954471392 au
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||
Kinetic a energy: 0.4977235696 au
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||
Kinetic b energy: 0.4977235696 au
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||
Potential energy: -2.4038527246 au
|
||
Potential a energy: -1.2019263623 au
|
||
Potential b energy: -1.2019263623 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2044153055 au
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||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.2044153055 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8273414349 au
|
||
Hartree aa energy: 0.3114630647 au
|
||
Hartree ab energy: 0.2044153055 au
|
||
Hartree bb energy: 0.3114630647 au
|
||
Exchange energy: -0.6229261293 au
|
||
Exchange a energy: -0.3114630647 au
|
||
Exchange b energy: -0.3114630647 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2039902799 au
|
||
Nuclear repulsion: 0.2035296964 au
|
||
UHF energy: -1.0004605835 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.599910 eV
|
||
UHF LUMO a energy: 1.380601 eV
|
||
UHF HOMOa-LUMOa gap: 14.980511 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.599910 eV
|
||
UHF LUMO b energy: 1.380601 eV
|
||
UHF HOMOb-LUMOb gap : 14.980511 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.220942
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.983146
|
||
-------------------------------------------------
|
||
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 -0.02694894 0.73390543 -0.04745888 -0.00199000 0.14198800
|
||
2 0.00261500 0.02137218 0.01511662 -0.38324041 -0.01662087
|
||
3 0.00926898 -0.77797150 -0.02614380 3.12757462 0.22844262
|
||
4 0.00341975 0.89492589 -0.31025245 -1.99988921 -0.11118543
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000370 -0.00040879 -0.04065379 0.08295469 -0.36964755
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00111312 0.00115125 0.15652729 -0.30140617 1.34683532
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00195651 -0.00219059 -0.11013058 0.17244321 -0.78212170
|
||
14 -0.00016895 0.00873510 -0.00138553 -0.02572588 -0.00339491
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00016895 0.00873510 -0.00138553 -0.02572588 -0.00339491
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00006064 0.00866469 0.00400895 -0.02640167 -0.00017223
|
||
20 -0.00005125 0.07818233 0.01639111 -0.33979711 -0.01780076
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00005125 0.07818233 0.01639111 -0.33979711 -0.01780076
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00115806 0.07830698 -0.01011090 -0.33493617 -0.03997984
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00016559 -0.00021200 -0.02575016 0.05374962 -0.23979281
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00016559 -0.00021200 -0.02575016 0.05374962 -0.23979281
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00019183 -0.00045763 -0.05999779 0.12051218 -0.53791593
|
||
36 -1.00840719 -0.12201160 0.09809930 -0.04424390 0.09742658
|
||
37 0.00525335 0.00504465 0.25901225 -0.01037918 0.02202523
|
||
38 0.00653232 -0.06899776 -2.70245061 -0.02846032 0.01245112
|
||
39 0.00227085 -0.05950435 2.14552721 0.34156151 -0.07464239
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00057112 -0.00590856 0.05305787 -0.07833175 0.45184402
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00207330 0.01493389 -0.18961479 0.29293366 -1.62769925
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00122339 -0.01580649 0.11961240 -0.19929551 1.01369708
|
||
49 -0.00072607 0.00027930 0.02406019 0.00209172 -0.00113450
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00072607 0.00027930 0.02406019 0.00209172 -0.00113450
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00067360 0.00145852 0.02445584 -0.00449170 0.00017116
|
||
55 -0.00066349 0.00890624 0.28569986 -0.01474907 0.00460324
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00066349 0.00890624 0.28569986 -0.01474907 0.00460324
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00091206 0.00454182 0.28229096 0.01927916 -0.00795410
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00035757 -0.00362516 0.03418650 -0.04972358 0.29231090
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00035757 -0.00362516 0.03418650 -0.04972358 0.29231090
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00083230 -0.00775708 0.07665816 -0.11450928 0.65467115
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.11321887
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09916049
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.70239461
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.68113501
|
||
5 -0.33456189 0.04368578 -0.66894344 -0.25437966 0.00000000
|
||
6 0.04368578 0.33456189 -0.25437966 0.66894344 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.65299066
|
||
8 1.21935228 -0.15921825 2.43598644 0.92633452 0.00000000
|
||
9 -0.15921825 -1.21935228 0.92633452 -2.43598644 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.37793802
|
||
11 -0.61663073 0.08051723 -1.32483031 -0.50379429 0.00000000
|
||
12 0.08051723 0.61663073 -0.50379429 1.32483031 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.41184758
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091411
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00285137 -0.00037232 -0.00139896 -0.00053198 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091411
|
||
18 -0.00037232 -0.00285137 -0.00053198 0.00139896 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01059368
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08430579
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01332205 0.00173954 0.00662816 0.00252050 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08430579
|
||
24 0.00173954 0.01332205 0.00252050 -0.00662816 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02922375
|
||
26 -0.48890012 0.06383866 -0.97519405 -0.37083782 0.00000000
|
||
27 0.02854952 0.21864278 -0.16584372 0.43612004 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.42374155
|
||
29 -0.21864278 0.02854952 -0.43612004 -0.16584372 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.21996863 0.02872264 -0.43551024 -0.16561183 0.00000000
|
||
32 0.06383866 0.48890012 -0.37083782 0.97519405 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.42374155
|
||
34 0.02872264 0.21996863 -0.16561183 0.43551024 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.94451010
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.17753275
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12599310
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.82388219
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.69493967
|
||
40 -0.66237666 0.08649055 0.26665701 0.10140188 0.00000000
|
||
41 0.08649055 0.66237666 0.10140188 -0.26665701 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.51464972
|
||
43 2.39193744 -0.31232982 -0.95993290 -0.36503445 0.00000000
|
||
44 -0.31232982 -2.39193744 -0.36503445 0.95993290 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.85419501
|
||
46 -1.34182830 0.17521068 0.59331403 0.22562000 0.00000000
|
||
47 0.17521068 1.34182830 0.22562000 -0.59331403 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.17920451
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00103170
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00130554 0.00017047 -0.00323471 -0.00123007 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00103170
|
||
53 0.00017047 0.00130554 -0.00123007 0.00323471 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01311065
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10638434
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00629767 -0.00082233 0.01577789 0.00599987 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10638434
|
||
59 -0.00082233 -0.00629767 0.00599987 -0.01577789 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03443947
|
||
61 -0.96423052 0.12590544 0.38685082 0.14710807 0.00000000
|
||
62 0.05630663 0.43121700 0.06578873 -0.17300495 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.33329059
|
||
64 -0.43121700 0.05630663 0.17300495 0.06578873 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.43185229 0.05638958 0.17153617 0.06523020 0.00000000
|
||
67 0.12590544 0.96423052 0.14710807 -0.38685082 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.33329059
|
||
69 0.05638958 0.43185229 0.06523020 -0.17153617 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.74109649
|
||
11 12 13 14 15
|
||
1 1.10364365 2.76498942 0.00000000 0.00000000 -0.14198740
|
||
2 0.44648582 1.21029901 0.00000000 0.00000000 0.09085017
|
||
3 -2.36587027 -6.25175890 0.00000000 0.00000000 0.10364928
|
||
4 0.07411400 0.64331606 0.00000000 0.00000000 0.27094701
|
||
5 0.00000000 0.00000000 0.24240129 0.74835493 0.00000000
|
||
6 0.00000000 0.00000000 -0.74835493 0.24240129 0.00000000
|
||
7 0.11148319 -0.06150844 0.00000000 0.00000000 0.78951192
|
||
8 0.00000000 0.00000000 -0.91425473 -2.82253871 0.00000000
|
||
9 0.00000000 0.00000000 2.82253871 -0.91425473 0.00000000
|
||
10 -0.39670074 0.22215347 0.00000000 0.00000000 -2.94940099
|
||
11 0.00000000 0.00000000 0.15137582 0.46733597 0.00000000
|
||
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68 0.00000000 -2.09072031 0.19904228 -0.07702463 -0.06466913
|
||
69 -0.48982994 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -4.66896405 0.40034728 -0.13957579 -0.09972082
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.00840719 0.12201160 -0.09809930 -0.04424390 0.09742658
|
||
2 -0.00525335 -0.00504465 -0.25901225 -0.01037918 0.02202523
|
||
3 -0.00653232 0.06899776 2.70245061 -0.02846032 0.01245112
|
||
4 -0.00227085 0.05950435 -2.14552721 0.34156151 -0.07464239
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00057112 -0.00590856 0.05305787 0.07833175 -0.45184402
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00207330 0.01493389 -0.18961479 -0.29293366 1.62769925
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00122339 -0.01580649 0.11961240 0.19929551 -1.01369708
|
||
14 0.00072607 -0.00027930 -0.02406019 0.00209172 -0.00113450
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00072607 -0.00027930 -0.02406019 0.00209172 -0.00113450
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00067360 -0.00145852 -0.02445584 -0.00449170 0.00017116
|
||
20 0.00066349 -0.00890624 -0.28569986 -0.01474907 0.00460324
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00066349 -0.00890624 -0.28569986 -0.01474907 0.00460324
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00091206 -0.00454182 -0.28229096 0.01927916 -0.00795410
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00035757 -0.00362516 0.03418650 0.04972358 -0.29231090
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00035757 -0.00362516 0.03418650 0.04972358 -0.29231090
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00083230 -0.00775708 0.07665816 0.11450928 -0.65467115
|
||
36 0.02694894 -0.73390543 0.04745888 -0.00199000 0.14198800
|
||
37 -0.00261500 -0.02137218 -0.01511662 -0.38324041 -0.01662087
|
||
38 -0.00926898 0.77797150 0.02614380 3.12757462 0.22844262
|
||
39 -0.00341975 -0.89492589 0.31025245 -1.99988921 -0.11118543
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000370 -0.00040879 -0.04065379 -0.08295469 0.36964755
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00111312 0.00115125 0.15652729 0.30140617 -1.34683532
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00195651 -0.00219059 -0.11013058 -0.17244321 0.78212170
|
||
49 0.00016895 -0.00873510 0.00138553 -0.02572588 -0.00339491
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00016895 -0.00873510 0.00138553 -0.02572588 -0.00339491
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00006064 -0.00866469 -0.00400895 -0.02640167 -0.00017223
|
||
55 0.00005125 -0.07818233 -0.01639111 -0.33979711 -0.01780076
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00005125 -0.07818233 -0.01639111 -0.33979711 -0.01780076
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00115806 -0.07830698 0.01011090 -0.33493617 -0.03997984
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00016559 -0.00021200 -0.02575016 -0.05374962 0.23979281
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00016559 -0.00021200 -0.02575016 -0.05374962 0.23979281
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00019183 -0.00045763 -0.05999779 -0.12051218 0.53791593
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.17753275
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.12599310
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.82388219
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.69493967
|
||
5 -0.53022425 0.40630739 -0.27915966 -0.05880633 0.00000000
|
||
6 0.40630739 0.53022425 0.05880633 -0.27915966 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.51464972
|
||
8 1.91471608 -1.46723446 1.00494093 0.21169566 0.00000000
|
||
9 -1.46723446 -1.91471608 -0.21169566 1.00494093 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.85419501
|
||
11 -1.07411681 0.82308872 -0.62113253 -0.13084457 0.00000000
|
||
12 0.82308872 1.07411681 0.13084457 -0.62113253 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.17920451
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00103170
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00104507 -0.00080083 -0.00338638 -0.00071336 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00103170
|
||
18 -0.00080083 -0.00104507 0.00071336 -0.00338638 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01311065
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.10638434
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00504121 0.00386304 0.01651766 0.00347953 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.10638434
|
||
24 0.00386304 0.00504121 -0.00347953 0.01651766 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03443947
|
||
26 -0.77185450 0.59146708 -0.40498896 -0.08531288 0.00000000
|
||
27 0.26451212 0.34518383 0.03815308 -0.18111657 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.33329059
|
||
29 -0.34518383 0.26451212 -0.18111657 -0.03815308 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.34569237 0.26490181 -0.17957892 -0.03782917 0.00000000
|
||
32 0.59146708 0.77185450 0.08531288 -0.40498896 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.33329059
|
||
34 0.26490181 0.34569237 0.03782917 -0.17957892 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.74109649
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11321887
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09916049
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.70239461
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.68113501
|
||
40 -0.26781262 0.20522307 0.70030795 0.14752326 0.00000000
|
||
41 0.20522307 0.26781262 -0.14752326 0.70030795 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.65299066
|
||
43 0.97607629 -0.74796090 -2.55020166 -0.53721231 0.00000000
|
||
44 -0.74796090 -0.97607629 0.53721231 -2.55020166 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.37793802
|
||
46 -0.49360520 0.37824645 1.38694716 0.29216712 0.00000000
|
||
47 0.37824645 0.49360520 -0.29216712 1.38694716 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.41184758
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00091411
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00228249 0.00174906 -0.00146455 -0.00030852 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00091411
|
||
53 0.00174906 0.00228249 0.00030852 -0.00146455 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01059368
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08430579
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01066413 -0.00817185 0.00693894 0.00146172 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08430579
|
||
59 -0.00817185 -0.01066413 -0.00146172 0.00693894 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02922375
|
||
61 -0.39135845 0.29989543 1.02091763 0.21506123 0.00000000
|
||
62 0.13411731 0.17502082 -0.09617831 0.45656824 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.42374155
|
||
64 -0.17502082 0.13411731 0.45656824 0.09617831 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.17608215 0.13493060 0.45592985 0.09604383 0.00000000
|
||
67 0.29989543 0.39135845 -0.21506123 1.02091763 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.42374155
|
||
69 0.13493060 0.17608215 -0.09604383 0.45592985 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.94451010
|
||
11 12 13 14 15
|
||
1 2.64738706 -1.14114631 0.00000000 0.00000000 -0.01497708
|
||
2 1.19833513 -0.54740703 0.00000000 0.00000000 -0.15144505
|
||
3 -6.18628670 2.75661898 0.00000000 0.00000000 0.32099785
|
||
4 0.63289887 -0.43550163 0.00000000 0.00000000 -0.29737976
|
||
5 0.00000000 0.00000000 2.00511032 -0.43074482 0.00000000
|
||
6 0.00000000 0.00000000 -0.43074482 -2.00511032 0.00000000
|
||
7 0.02901126 0.11208287 0.00000000 0.00000000 -2.03891470
|
||
8 0.00000000 0.00000000 -7.61160520 1.63515166 0.00000000
|
||
9 0.00000000 0.00000000 1.63515166 7.61160520 0.00000000
|
||
10 -0.09972797 -0.39862912 0.00000000 0.00000000 7.74157155
|
||
11 0.00000000 0.00000000 1.43182225 -0.30758907 0.00000000
|
||
12 0.00000000 0.00000000 -0.30758907 -1.43182225 0.00000000
|
||
13 0.05609688 0.10423085 0.00000000 0.00000000 -1.61026236
|
||
14 0.05236096 -0.03100621 0.00000000 0.00000000 0.01868291
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01004895 0.00215875 0.00000000
|
||
17 0.05236096 -0.03100621 0.00000000 0.00000000 0.01868291
|
||
18 0.00000000 0.00000000 0.00215875 0.01004895 0.00000000
|
||
19 0.06015921 -0.00842610 0.00000000 0.00000000 -0.02582846
|
||
20 0.90005449 -0.34929297 0.00000000 0.00000000 -0.11046915
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.06593342 -0.01416405 0.00000000
|
||
23 0.90005449 -0.34929297 0.00000000 0.00000000 -0.11046915
|
||
24 0.00000000 0.00000000 -0.01416405 -0.06593342 0.00000000
|
||
25 0.85673516 -0.48374867 0.00000000 0.00000000 0.20820150
|
||
26 0.00000000 0.00000000 2.96392403 -0.63672053 0.00000000
|
||
27 0.00000000 0.00000000 -0.28475008 -1.32550712 0.00000000
|
||
28 0.02010700 0.07735915 0.00000000 0.00000000 -1.34454852
|
||
29 0.00000000 0.00000000 1.32550712 -0.28475008 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.32691216 -0.28505191 0.00000000
|
||
32 0.00000000 0.00000000 -0.63672053 -2.96392403 0.00000000
|
||
33 0.02010700 0.07735915 0.00000000 0.00000000 -1.34454852
|
||
34 0.00000000 0.00000000 -0.28505191 -1.32691216 0.00000000
|
||
35 0.04198748 0.16378769 0.00000000 0.00000000 -3.00254059
|
||
36 1.10364365 2.76498942 0.00000000 0.00000000 -0.14198740
|
||
37 0.44648582 1.21029901 0.00000000 0.00000000 0.09085017
|
||
38 -2.36587027 -6.25175890 0.00000000 0.00000000 0.10364928
|
||
39 0.07411400 0.64331606 0.00000000 0.00000000 0.27094701
|
||
40 0.00000000 0.00000000 0.76908806 -0.16521819 0.00000000
|
||
41 0.00000000 0.00000000 -0.16521819 -0.76908806 0.00000000
|
||
42 -0.11148319 0.06150844 0.00000000 0.00000000 -0.78951192
|
||
43 0.00000000 0.00000000 -2.90073697 0.62314647 0.00000000
|
||
44 0.00000000 0.00000000 0.62314647 2.90073697 0.00000000
|
||
45 0.39670074 -0.22215347 0.00000000 0.00000000 2.94940099
|
||
46 0.00000000 0.00000000 0.48028348 -0.10317618 0.00000000
|
||
47 0.00000000 0.00000000 -0.10317618 -0.48028348 0.00000000
|
||
48 -0.14783389 0.03225974 0.00000000 0.00000000 -0.73714304
|
||
49 0.01650164 0.06071947 0.00000000 0.00000000 -0.03462127
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.02241839 -0.00481600 0.00000000
|
||
52 0.01650164 0.06071947 0.00000000 0.00000000 -0.03462127
|
||
53 0.00000000 0.00000000 -0.00481600 -0.02241839 0.00000000
|
||
54 0.03589122 0.05246318 0.00000000 0.00000000 0.04390505
|
||
55 0.39141891 0.91844543 0.00000000 0.00000000 0.12077547
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.14230180 0.03056977 0.00000000
|
||
58 0.39141891 0.91844543 0.00000000 0.00000000 0.12077547
|
||
59 0.00000000 0.00000000 0.03056977 0.14230180 0.00000000
|
||
60 0.28323036 0.96806337 0.00000000 0.00000000 -0.42300215
|
||
61 0.00000000 0.00000000 1.13711134 -0.24427824 0.00000000
|
||
62 0.00000000 0.00000000 -0.10924455 -0.50853165 0.00000000
|
||
63 -0.07625757 0.04216294 0.00000000 0.00000000 -0.52179040
|
||
64 0.00000000 0.00000000 0.50853165 -0.10924455 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.51217053 -0.11002626 0.00000000
|
||
67 0.00000000 0.00000000 -0.24427824 -1.13711134 0.00000000
|
||
68 -0.07625757 0.04216294 0.00000000 0.00000000 -0.52179040
|
||
69 0.00000000 0.00000000 -0.11002626 -0.51217053 0.00000000
|
||
70 -0.16240079 0.09045625 0.00000000 0.00000000 -1.15652275
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.20610290 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.04132487 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.46748968 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.06612426 0.00000000 0.00000000
|
||
5 -0.62238693 0.59213671 0.00000000 0.00000000 0.00000000
|
||
6 0.59213671 0.62238693 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.47860222 0.00000000 0.00000000
|
||
8 2.36646439 -2.25144577 0.00000000 0.00000000 0.00000000
|
||
9 -2.25144577 -2.36646439 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 1.86078642 0.00000000 0.00000000
|
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11 -0.48716563 0.46348764 0.00000000 0.00000000 0.00000000
|
||
12 0.46348764 0.48716563 0.00000000 0.00000000 0.00000000
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||
13 0.00000000 0.00000000 -0.24156286 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.04193157 0.12712105 0.00002316
|
||
15 0.00000000 0.00000000 0.00000000 0.00002675 -0.14678675
|
||
16 -0.02691139 0.02560340 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04193157 -0.12712105 -0.00002316
|
||
18 0.02560340 0.02691139 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06210919 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.15880697 -0.93325947 -0.00017006
|
||
21 0.00000000 0.00000000 0.00000000 -0.00019636 1.07763521
|
||
22 0.18356186 -0.17464010 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.15880697 0.93325947 0.00017006
|
||
24 -0.17464010 -0.18356186 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.58203196 0.00000000 0.00000000
|
||
26 -0.91883133 0.87417285 0.00000000 0.00000000 0.00000000
|
||
27 0.39094198 0.41091386 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.31338883 0.00003396 0.00000001
|
||
29 -0.41091386 0.39094198 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000001 -0.00003921
|
||
31 -0.40813915 0.38830213 0.00000000 0.00000000 0.00000000
|
||
32 0.87417285 0.91883133 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.31338883 -0.00003396 -0.00000001
|
||
34 0.38830213 0.40813915 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.71026747 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.16632616 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.18361784 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.61503673 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.17145894 0.00000000 0.00000000
|
||
40 1.49705469 -1.42429249 0.00000000 0.00000000 0.00000000
|
||
41 -1.42429249 -1.49705469 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.77153911 0.00000000 0.00000000
|
||
43 -5.65505656 5.38020063 0.00000000 0.00000000 0.00000000
|
||
44 5.38020063 5.65505656 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.71297458 0.00000000 0.00000000
|
||
46 1.05625348 -1.00491579 0.00000000 0.00000000 0.00000000
|
||
47 -1.00491579 -1.05625348 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.23137847 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.01305732 0.00611761 0.00000111
|
||
50 0.00000000 0.00000000 0.00000000 0.00000129 -0.00706400
|
||
51 -0.00731846 0.00696276 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01305732 -0.00611761 -0.00000111
|
||
53 0.00696276 0.00731846 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.02263894 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.95546370
|
||
55 0.00141805 0.51367626 0.00000000 0.00000000 0.25726849
|
||
56 0.59314225 -0.00163742 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.07384012 -0.55868415 0.00000000
|
||
58 -0.00141805 -0.51367626 0.00000000 0.00000000 0.25726849
|
||
59 0.00000000 0.00000000 0.55868415 -0.07384012 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.50297682
|
||
61 0.00000000 0.00000000 0.00353422 0.02674035 0.00000000
|
||
62 0.00000000 0.00000000 -0.01195865 0.00158055 0.00000000
|
||
63 0.00000011 0.00004105 0.00000000 0.00000000 0.13674184
|
||
64 0.00000000 0.00000000 0.00158055 0.01195865 0.00000000
|
||
65 0.00004740 -0.00000013 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00184727 0.01397670 0.00000000
|
||
67 0.00000000 0.00000000 -0.02674035 0.00353422 0.00000000
|
||
68 -0.00000011 -0.00004105 0.00000000 0.00000000 0.13674184
|
||
69 0.00000000 0.00000000 -0.01397670 0.00184727 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.35661890
|
||
61 62 63 64 65
|
||
1 14.22961405 2.62662650 0.00000000 -0.00000000 0.00000000
|
||
2 -3.17718707 -0.53734988 0.00000000 0.00000000 0.00000000
|
||
3 -9.45553543 -1.83157803 0.00000000 0.00000000 0.00000000
|
||
4 -3.76059807 -0.67349277 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -1.34137440 0.14371734 -0.11208107
|
||
6 0.00000000 0.00000000 0.14371734 1.34137440 0.29796750
|
||
7 0.11913736 -0.74148840 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 8.85398888 -0.94863280 0.69313431
|
||
9 0.00000000 -0.00000000 -0.94863280 -8.85398888 -1.84269740
|
||
10 -0.86209847 4.67779402 0.00000000 -0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.65463175 0.07013846 -0.05982659
|
||
12 0.00000000 0.00000000 0.07013846 0.65463175 0.15904897
|
||
13 0.04517196 -0.41060301 0.00000000 0.00000000 0.00000000
|
||
14 -0.58142501 -0.15102987 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00227272 0.00024350 0.00803637
|
||
17 -0.58142501 -0.15102987 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00024350 0.00227272 -0.02136469
|
||
19 -0.56440637 -0.03573565 0.00000000 0.00000000 0.00000000
|
||
20 0.94725478 0.23109863 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00213841 -0.00022911 -0.00720604
|
||
23 0.94725478 0.23109863 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00022911 -0.00213841 0.01915726
|
||
25 0.93115675 0.12551634 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -4.96425034 0.53187899 -0.38031645
|
||
27 0.00000000 0.00000000 0.23786352 2.22008024 0.45216478
|
||
28 0.22330856 -1.14140165 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -2.22008024 0.23786352 -0.17008269
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -2.21903101 0.23775110 -0.17288476
|
||
32 0.00000000 0.00000000 0.53187899 4.96425034 1.01107118
|
||
33 0.22330856 -1.14140165 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.23775110 2.21903101 0.45961409
|
||
35 0.49313469 -2.59727200 0.00000000 0.00000000 0.00000000
|
||
36 2.18056599 -12.67930262 0.00000000 0.00000000 0.00000000
|
||
37 -0.53668084 2.82996812 0.00000000 -0.00000000 0.00000000
|
||
38 -1.33557605 8.42122825 0.00000000 -0.00000000 0.00000000
|
||
39 -0.62970817 3.36937021 0.00000000 -0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.23022214 0.02466643 0.47466934
|
||
41 0.00000000 0.00000000 0.02466643 0.23022214 -1.26190834
|
||
42 -0.27684403 -0.04174249 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 1.65554719 -0.17737840 -3.13741320
|
||
44 0.00000000 -0.00000000 -0.17737840 -1.65554719 8.34081223
|
||
45 1.84685234 0.15100553 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.09972285 0.01068449 0.23501446
|
||
47 0.00000000 0.00000000 0.01068449 0.09972285 -0.62478588
|
||
48 -0.16296889 -0.07193377 0.00000000 0.00000000 0.00000000
|
||
49 -0.05079267 0.53446185 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.02290810 -0.00245442 0.00247677
|
||
52 -0.05079267 0.53446185 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00245442 -0.02290810 -0.00658448
|
||
54 -0.15022117 0.45323747 0.00000000 0.00000000 0.00000000
|
||
55 0.08932457 -0.86160863 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.02017436 0.00216152 -0.00215861
|
||
58 0.08932457 -0.86160863 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00216152 0.02017436 0.00573866
|
||
60 0.17845575 -0.78307397 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.95071052 0.10186089 1.75689692
|
||
62 0.00000000 0.00000000 0.04555357 0.42517067 -2.08880503
|
||
63 -0.44708123 -0.01533740 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -0.42517067 0.04555357 0.78570819
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.41732538 0.04471302 0.78647149
|
||
67 0.00000000 0.00000000 0.10186089 0.95071052 -4.67071004
|
||
68 -0.44708123 -0.01533740 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.04471302 0.41732538 -2.09083426
|
||
70 -1.04078692 -0.06875706 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.15787453 -2.73630635 -59.74796881 48.46849342
|
||
2 0.00000000 -0.01491597 0.54743930 28.98544597 -23.39221744
|
||
3 0.00000000 -0.20795144 1.86805136 35.14531815 -28.80880134
|
||
4 0.00000000 0.06729528 0.64448951 16.85594101 -13.48460249
|
||
5 -0.29796750 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.11208107 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.36812142 0.10011822 0.08206914 0.05903773
|
||
8 1.84269740 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.69313431 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -8.46579703 -0.70001441 -0.30372726 -0.21976997
|
||
11 -0.15904897 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.05982659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.70860740 -0.03318202 0.00847452 -0.00533198
|
||
14 0.00000000 0.00132708 0.11002862 -3.87893827 3.11636247
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.02136469 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00132708 0.11002862 -3.87893827 3.11636247
|
||
18 0.00803637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.01105385 0.19806175 -3.84396693 3.16765446
|
||
20 0.00000000 0.01979999 -0.15964595 -3.57906153 3.00667820
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01915726 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.01979999 -0.15964595 -3.57906153 3.00667820
|
||
24 -0.00720604 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.03008666 -0.25503656 -3.64791801 2.91130431
|
||
26 -1.01107118 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.17008269 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 2.09072031 0.19904228 0.07702463 0.06466913
|
||
29 -0.45216478 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.45961409 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.38031645 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 2.09072031 0.19904228 0.07702463 0.06466913
|
||
34 -0.17288476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 4.66896405 0.40034728 0.13957579 0.09972082
|
||
36 0.00000000 -7.04134559 -1.21544355 -48.36564829 -59.83449449
|
||
37 0.00000000 1.50469664 0.26206466 23.48820303 28.90812067
|
||
38 0.00000000 4.73980326 0.74717314 28.38722479 35.48726066
|
||
39 0.00000000 1.76543906 0.39968485 13.68426276 16.69543051
|
||
40 1.26190834 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.47466934 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.20645603 -1.50430022 -0.09253880 0.04074392
|
||
43 -8.34081223 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -3.13741320 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -1.24185217 9.41535695 0.34280337 -0.15208700
|
||
46 0.62478588 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.23501446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.18097823 -0.77407493 -0.00716249 -0.00695139
|
||
49 0.00000000 0.28543465 0.06959690 -3.14611148 -3.85467739
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00658448 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.28543465 0.06959690 -3.14611148 -3.85467739
|
||
53 0.00247677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.36426110 0.04143888 -3.10118472 -3.89762210
|
||
55 0.00000000 -0.44674690 -0.08412715 -2.87542256 -3.68490044
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00573866 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.44674690 -0.08412715 -2.87542256 -3.68490044
|
||
59 -0.00215861 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.53096679 -0.06180102 -2.96264622 -3.60589898
|
||
61 4.67071004 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.78570819 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.28579096 -2.32783757 -0.08880727 0.04730751
|
||
64 2.08880503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 2.09083426 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 1.75689692 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.28579096 -2.32783757 -0.08880727 0.04730751
|
||
69 0.78647149 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.67649624 -5.20445095 -0.15727328 0.06864998
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49978748
|
||
2 0.05073614
|
||
3 0.25350387
|
||
4 0.35635436
|
||
5 0.43709171
|
||
6 0.46253155
|
||
7 0.46253155
|
||
8 0.56234804
|
||
9 0.56234804
|
||
10 0.73396116
|
||
11 1.10682373
|
||
12 1.23662191
|
||
13 1.81095035
|
||
14 1.81095035
|
||
15 1.85620262
|
||
16 1.89903878
|
||
17 1.89903878
|
||
18 1.90949833
|
||
19 2.06787878
|
||
20 2.06787878
|
||
21 2.06871191
|
||
22 2.06871191
|
||
23 2.06968098
|
||
24 2.11261426
|
||
25 2.11261426
|
||
26 2.13730506
|
||
27 2.13730506
|
||
28 2.42048261
|
||
29 3.07863763
|
||
30 3.15506937
|
||
31 4.42783985
|
||
32 4.42783985
|
||
33 4.49169329
|
||
34 4.49169329
|
||
35 4.52711902
|
||
36 4.57963654
|
||
37 6.05461232
|
||
38 6.05461232
|
||
39 6.05461344
|
||
40 6.05461344
|
||
41 6.05560718
|
||
42 6.05560718
|
||
43 6.06806124
|
||
44 6.08614686
|
||
45 6.08614686
|
||
46 6.08616833
|
||
47 6.08616833
|
||
48 6.08709752
|
||
49 6.08709752
|
||
50 6.10346827
|
||
51 8.10002431
|
||
52 8.11687619
|
||
53 8.11687619
|
||
54 8.12023062
|
||
55 8.12023062
|
||
56 8.16423878
|
||
57 8.16423878
|
||
58 8.17274819
|
||
59 8.17274819
|
||
60 8.30040433
|
||
61 9.64664642
|
||
62 9.69999669
|
||
63 9.70076492
|
||
64 9.70076492
|
||
65 9.74726021
|
||
66 9.74726021
|
||
67 9.76673160
|
||
68 9.79868932
|
||
69 22.53359363
|
||
70 22.59074271
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49978748
|
||
2 0.05073614
|
||
3 0.25350387
|
||
4 0.35635436
|
||
5 0.43709171
|
||
6 0.46253155
|
||
7 0.46253155
|
||
8 0.56234804
|
||
9 0.56234804
|
||
10 0.73396116
|
||
11 1.10682373
|
||
12 1.23662191
|
||
13 1.81095035
|
||
14 1.81095035
|
||
15 1.85620262
|
||
16 1.89903878
|
||
17 1.89903878
|
||
18 1.90949833
|
||
19 2.06787878
|
||
20 2.06787878
|
||
21 2.06871191
|
||
22 2.06871191
|
||
23 2.06968098
|
||
24 2.11261426
|
||
25 2.11261426
|
||
26 2.13730506
|
||
27 2.13730506
|
||
28 2.42048261
|
||
29 3.07863763
|
||
30 3.15506937
|
||
31 4.42783985
|
||
32 4.42783985
|
||
33 4.49169329
|
||
34 4.49169329
|
||
35 4.52711902
|
||
36 4.57963654
|
||
37 6.05461232
|
||
38 6.05461232
|
||
39 6.05461344
|
||
40 6.05461344
|
||
41 6.05560718
|
||
42 6.05560718
|
||
43 6.06806124
|
||
44 6.08614686
|
||
45 6.08614686
|
||
46 6.08616833
|
||
47 6.08616833
|
||
48 6.08709752
|
||
49 6.08709752
|
||
50 6.10346827
|
||
51 8.10002431
|
||
52 8.11687619
|
||
53 8.11687619
|
||
54 8.12023062
|
||
55 8.12023062
|
||
56 8.16423878
|
||
57 8.16423878
|
||
58 8.17274819
|
||
59 8.17274819
|
||
60 8.30040433
|
||
61 9.64664642
|
||
62 9.69999669
|
||
63 9.70076492
|
||
64 9.70076492
|
||
65 9.74726021
|
||
66 9.74726021
|
||
67 9.76673160
|
||
68 9.79868932
|
||
69 22.53359363
|
||
70 22.59074271
|
||
|
||
Total CPU time for UHF = 1.733 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.896 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 | 0.554879 | 15.099033 |
|
||
| 2 | 0.558610 | 15.200558 |
|
||
| 3 | 0.794503 | 21.619533 |
|
||
| 4 | 0.798855 | 21.737959 |
|
||
| 5 | 0.856789 | 23.314423 |
|
||
| 6 | 0.857970 | 23.346546 |
|
||
| 7 | 0.966267 | 26.293458 |
|
||
| 8 | 0.988433 | 26.896625 |
|
||
| 9 | 0.998146 | 27.160927 |
|
||
| 10 | 0.998146 | 27.160927 |
|
||
| 11 | 1.014927 | 27.617578 |
|
||
| 12 | 1.014927 | 27.617578 |
|
||
| 13 | 1.080769 | 29.409225 |
|
||
| 14 | 1.080769 | 29.409225 |
|
||
| 15 | 1.083654 | 29.487725 |
|
||
| 16 | 1.083654 | 29.487725 |
|
||
| 17 | 1.260788 | 34.307793 |
|
||
| 18 | 1.263183 | 34.372954 |
|
||
| 19 | 1.661760 | 45.218805 |
|
||
| 20 | 1.667823 | 45.383783 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.599910 -13.599910| 0.062934 0.062934| 0.961136 0.961136| -13.539421 -13.539421|
|
||
| 2| 1.380601 1.380601| -0.816590 -0.816590| 0.979771 0.979771| 0.580529 0.580529|
|
||
| 3| 6.898192 6.898192| -0.163603 -0.163603| 0.993581 0.993581| 6.735639 6.735639|
|
||
| 4| 9.696896 9.696896| -0.961687 -0.961687| 0.968452 0.968452| 8.765549 8.765549|
|
||
| 5| 11.893871 11.893871| -0.555582 -0.555582| 0.976375 0.976375| 11.351416 11.351416|
|
||
| 6| 12.586125 12.586125| -0.356208 -0.356208| 0.987676 0.987676| 12.234306 12.234306|
|
||
| 7| 12.586125 12.586125| -0.356208 -0.356208| 0.987676 0.987676| 12.234306 12.234306|
|
||
| 8| 15.302270 15.302270| -0.592883 -0.592883| 0.976760 0.976760| 14.723165 14.723165|
|
||
| 9| 15.302270 15.302270| -0.592883 -0.592883| 0.976760 0.976760| 14.723165 14.723165|
|
||
| 10| 19.972100 19.972100| -0.681792 -0.681792| 0.960649 0.960649| 19.317137 19.317137|
|
||
| 11| 30.118208 30.118208| -0.897196 -0.897196| 0.485364 0.485364| 29.682742 29.682742|
|
||
| 12| 33.650196 33.650196| -0.008847 -0.008847| 0.246955 0.246955| 33.648011 33.648011|
|
||
| 13| 49.278469 49.278469| -0.963205 -0.963205| 0.667608 0.667608| 48.635426 48.635426|
|
||
| 14| 49.278469 49.278469| -0.963205 -0.963205| 0.667608 0.667608| 48.635426 48.635426|
|
||
| 15| 50.509846 50.509846| -0.737485 -0.737485| 0.880757 0.880757| 49.860301 49.860301|
|
||
| 16| 51.675477 51.675477| -1.019266 -1.019266| 0.917229 0.917229| 50.740577 50.740577|
|
||
| 17| 51.675477 51.675477| -1.019266 -1.019266| 0.917229 0.917229| 50.740577 50.740577|
|
||
| 18| 51.960096 51.960096| -0.636663 -0.636663| 0.487992 0.487992| 51.649410 51.649410|
|
||
| 19| 56.269848 56.269848| -0.601987 -0.601987| 0.951676 0.951676| 55.696951 55.696951|
|
||
| 20| 56.269848 56.269848| -0.601987 -0.601987| 0.951676 0.951676| 55.696951 55.696951|
|
||
| 21| 56.292518 56.292518| -0.578837 -0.578837| 0.918738 0.918738| 55.760719 55.760719|
|
||
| 22| 56.292518 56.292518| -0.578837 -0.578837| 0.918738 0.918738| 55.760719 55.760719|
|
||
| 23| 56.318888 56.318888| -0.648149 -0.648149| 0.642083 0.642083| 55.902723 55.902723|
|
||
| 24| 57.487162 57.487162| -0.702178 -0.702178| 0.946999 0.946999| 56.822200 56.822200|
|
||
| 25| 57.487162 57.487162| -0.702178 -0.702178| 0.946999 0.946999| 56.822200 56.822200|
|
||
| 26| 58.159033 58.159033| -0.649131 -0.649131| 0.799305 0.799305| 57.640179 57.640179|
|
||
| 27| 58.159033 58.159033| -0.649131 -0.649131| 0.799305 0.799305| 57.640179 57.640179|
|
||
| 28| 65.864687 65.864687| -0.998008 -0.998008| 0.247522 0.247522| 65.617657 65.617657|
|
||
| 29| 83.773997 83.773997| -0.242851 -0.242851| 0.394030 0.394030| 83.678306 83.678306|
|
||
| 30| 85.853810 85.853810| -0.439337 -0.439337| 0.188438 0.188438| 85.771023 85.771023|
|
||
| 31| 120.487660 120.487660| -0.646339 -0.646339| 0.629476 0.629476| 120.080805 120.080805|
|
||
| 32| 120.487660 120.487660| -0.646339 -0.646339| 0.629476 0.629476| 120.080805 120.080805|
|
||
| 33| 122.225200 122.225200| -0.852152 -0.852152| 0.607152 0.607152| 121.707814 121.707814|
|
||
| 34| 122.225200 122.225200| -0.852152 -0.852152| 0.607152 0.607152| 121.707814 121.707814|
|
||
| 35| 123.189183 123.189183| -0.566463 -0.566463| 0.857313 0.857313| 122.703547 122.703547|
|
||
| 36| 124.618258 124.618258| -0.644136 -0.644136| 0.889797 0.889797| 124.045108 124.045108|
|
||
| 37| 164.754393 164.754393| -0.826264 -0.826264| 0.955998 0.955998| 163.964486 163.964486|
|
||
| 38| 164.754393 164.754393| -0.826264 -0.826264| 0.955998 0.955998| 163.964486 163.964486|
|
||
| 39| 164.754424 164.754424| -0.829238 -0.829238| 0.956300 0.956300| 163.961423 163.961423|
|
||
| 40| 164.754424 164.754424| -0.829238 -0.829238| 0.956300 0.956300| 163.961423 163.961423|
|
||
| 41| 164.781465 164.781465| -0.812884 -0.812884| 0.953623 0.953623| 164.006280 164.006280|
|
||
| 42| 164.781465 164.781465| -0.812884 -0.812884| 0.953623 0.953623| 164.006280 164.006280|
|
||
| 43| 165.120357 165.120357| -0.809004 -0.809004| 0.929456 0.929456| 164.368423 164.368423|
|
||
| 44| 165.612491 165.612491| -0.864515 -0.864515| 0.953918 0.953918| 164.787816 164.787816|
|
||
| 45| 165.612491 165.612491| -0.864515 -0.864515| 0.953918 0.953918| 164.787816 164.787816|
|
||
| 46| 165.613076 165.613076| -0.867351 -0.867351| 0.954215 0.954215| 164.785437 164.785437|
|
||
| 47| 165.613076 165.613076| -0.867351 -0.867351| 0.954215 0.954215| 164.785437 164.785437|
|
||
| 48| 165.638360 165.638360| -0.857849 -0.857849| 0.913787 0.913787| 164.854469 164.854469|
|
||
| 49| 165.638360 165.638360| -0.857849 -0.857849| 0.913787 0.913787| 164.854469 164.854469|
|
||
| 50| 166.083831 166.083831| -0.842184 -0.842184| 0.912294 0.912294| 165.315512 165.315512|
|
||
| 51| 220.412888 220.412888| -1.999890 -1.999890| 0.881395 0.881395| 218.650196 218.650196|
|
||
| 52| 220.871451 220.871451| -2.187418 -2.187418| 0.851662 0.851662| 219.008510 219.008510|
|
||
| 53| 220.871451 220.871451| -2.187418 -2.187418| 0.851662 0.851662| 219.008510 219.008510|
|
||
| 54| 220.962730 220.962730| -2.275322 -2.275322| 0.866256 0.866256| 218.991719 218.991719|
|
||
| 55| 220.962730 220.962730| -2.275322 -2.275322| 0.866256 0.866256| 218.991719 218.991719|
|
||
| 56| 222.160253 222.160253| -2.368886 -2.368886| 0.859787 0.859787| 220.123516 220.123516|
|
||
| 57| 222.160253 222.160253| -2.368886 -2.368886| 0.859787 0.859787| 220.123516 220.123516|
|
||
| 58| 222.391806 222.391806| -2.333563 -2.333563| 0.848530 0.848530| 220.411707 220.411707|
|
||
| 59| 222.391806 222.391806| -2.333563 -2.333563| 0.848530 0.848530| 220.411707 220.411707|
|
||
| 60| 225.865506 225.865506| -2.933798 -2.933798| 0.735829 0.735829| 223.706732 223.706732|
|
||
| 61| 262.498620 262.498620| -2.646527 -2.646527| 0.622448 0.622448| 260.851294 260.851294|
|
||
| 62| 263.950354 263.950354| -2.660344 -2.660344| 0.739972 0.739972| 261.981776 261.981776|
|
||
| 63| 263.971259 263.971259| -1.770801 -1.770801| 0.908379 0.908379| 262.362700 262.362700|
|
||
| 64| 263.971259 263.971259| -1.770801 -1.770801| 0.908379 0.908379| 262.362700 262.362700|
|
||
| 65| 265.236460 265.236460| -1.855985 -1.855985| 0.873200 0.873200| 263.615814 263.615814|
|
||
| 66| 265.236460 265.236460| -1.855985 -1.855985| 0.873200 0.873200| 263.615814 263.615814|
|
||
| 67| 265.766304 265.766304| -2.114803 -2.114803| 0.773898 0.773898| 264.129661 264.129661|
|
||
| 68| 266.635918 266.635918| -1.876048 -1.876048| 0.878744 0.878744| 264.987351 264.987351|
|
||
| 69| 613.170315 613.170315| -1.024936 -1.024936| 0.963068 0.963068| 612.183231 612.183231|
|
||
| 70| 614.725420 614.725420| -1.091992 -1.091992| 0.957787 0.957787| 613.679524 613.679524|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.539421 eV
|
||
UG0W0 LUMO energy: 0.580529 eV
|
||
UG0W0 HOMO-LUMO gap : 14.119951 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.029192 au
|
||
RPA@UG0W0 correlation energy: -0.028731 au
|
||
GM@UG0W0 total energy : -1.055269 au
|
||
GM@UG0W0 correlation energy: -0.054809 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.318446 | 8.665348 |
|
||
| 2 | 0.322629 | 8.779187 |
|
||
| 3 | 0.479269 | 13.041567 |
|
||
| 4 | 0.487144 | 13.255862 |
|
||
| 5 | 0.594254 | 16.170482 |
|
||
| 6 | 0.594254 | 16.170482 |
|
||
| 7 | 0.597117 | 16.248386 |
|
||
| 8 | 0.611510 | 16.640046 |
|
||
| 9 | 0.611510 | 16.640046 |
|
||
| 10 | 0.620647 | 16.888673 |
|
||
| 11 | 0.639363 | 17.397963 |
|
||
| 12 | 0.639985 | 17.414883 |
|
||
| 13 | 0.831988 | 22.639556 |
|
||
| 14 | 0.831988 | 22.639556 |
|
||
| 15 | 0.834249 | 22.701061 |
|
||
| 16 | 0.834249 | 22.701061 |
|
||
| 17 | 0.946912 | 25.766780 |
|
||
| 18 | 0.952654 | 25.923026 |
|
||
| 19 | 1.237753 | 33.680965 |
|
||
| 20 | 1.240467 | 33.754839 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.755826 0.571274 0.122873
|
||
3 -0.000000 -0.000000 -0.496120 0.246135 0.078643
|
||
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 -1.014419 1.029046 0.409641
|
||
8 1.337427 -0.033790 0.000000 1.789853 0.729676
|
||
9 0.033790 1.337427 -0.000000 1.789853 0.729676
|
||
10 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
11 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
12 0.000000 0.000000 -0.036348 0.001321 0.000564
|
||
13 0.030274 0.043079 -0.000000 0.002772 0.001538
|
||
14 0.043079 -0.030274 0.000000 0.002772 0.001538
|
||
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 -0.271921 0.073941 0.046960
|
||
19 -0.000000 -0.000000 -0.005620 0.000032 0.000026
|
||
20 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.665348 eV f = 0.0000 <S**2> = 0.2020
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698959
|
||
1B -> 2B = -0.698959
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.779187 eV f = 0.1229 <S**2> = 0.2065
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698444
|
||
1B -> 2B = -0.698444
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.041567 eV f = 0.0786 <S**2> = 1.0127
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.696262
|
||
1A -> 5A = 0.107538
|
||
1B -> 3B = -0.696262
|
||
1B -> 5B = 0.107538
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.255862 eV f = 0.0000 <S**2> = 1.0014
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.701836
|
||
1B -> 3B = 0.701836
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.170482 eV f = 0.0000 <S**2> = 1.0421
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.601765
|
||
1A -> 7A = -0.322318
|
||
1A -> 8A = -0.182616
|
||
1B -> 6B = 0.359749
|
||
1B -> 7B = -0.580165
|
||
1B -> 8B = 0.153793
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.170482 eV f = 0.0000 <S**2> = 1.0421
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.322318
|
||
1A -> 7A = -0.601765
|
||
1A -> 9A = 0.182616
|
||
1B -> 6B = -0.580165
|
||
1B -> 7B = -0.359749
|
||
1B -> 9B = 0.153793
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.248386 eV f = 0.4096 <S**2> = 1.0405
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.110499
|
||
1A -> 5A = 0.676703
|
||
1A -> 10A = -0.141063
|
||
1B -> 3B = 0.110499
|
||
1B -> 5B = 0.676703
|
||
1B -> 10B = 0.141063
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.640046 eV f = 0.7297 <S**2> = 0.9665
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.672233
|
||
1A -> 8A = -0.190823
|
||
1B -> 6B = -0.546729
|
||
1B -> 7B = 0.397446
|
||
1B -> 8B = -0.202781
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.640046 eV f = 0.7297 <S**2> = 0.9665
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.672233
|
||
1A -> 9A = 0.190823
|
||
1B -> 6B = 0.397446
|
||
1B -> 7B = 0.546729
|
||
1B -> 9B = -0.202781
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.888673 eV f = 0.0000 <S**2> = 0.8464
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.681934
|
||
1A -> 10A = -0.145374
|
||
1B -> 5B = -0.681934
|
||
1B -> 10B = -0.145374
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.397963 eV f = 0.0000 <S**2> = 0.8931
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.700048
|
||
1B -> 4B = -0.700048
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.414883 eV f = 0.0006 <S**2> = 0.8626
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.703694
|
||
1B -> 4B = 0.703694
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.639556 eV f = 0.0015 <S**2> = 1.0331
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.183065
|
||
1A -> 8A = -0.559922
|
||
1A -> 9A = 0.378839
|
||
1B -> 7B = -0.206506
|
||
1B -> 8B = -0.266342
|
||
1B -> 9B = -0.621364
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.639556 eV f = 0.0015 <S**2> = 1.0331
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.183065
|
||
1A -> 8A = -0.378839
|
||
1A -> 9A = -0.559922
|
||
1B -> 6B = 0.206506
|
||
1B -> 8B = -0.621364
|
||
1B -> 9B = 0.266342
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.701061 eV f = 0.0000 <S**2> = 0.9582
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.118940
|
||
1A -> 7A = -0.139066
|
||
1A -> 8A = 0.636646
|
||
1A -> 9A = -0.246946
|
||
1B -> 7B = -0.179918
|
||
1B -> 8B = -0.402179
|
||
1B -> 9B = -0.551863
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.701061 eV f = 0.0000 <S**2> = 0.9582
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.139066
|
||
1A -> 7A = -0.118940
|
||
1A -> 8A = -0.246946
|
||
1A -> 9A = -0.636646
|
||
1B -> 6B = -0.179918
|
||
1B -> 8B = 0.551863
|
||
1B -> 9B = -0.402179
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.766780 eV f = 0.0000 <S**2> = 1.0997
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.142677
|
||
1A -> 10A = -0.688289
|
||
1B -> 5B = 0.142677
|
||
1B -> 10B = -0.688289
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.923026 eV f = 0.0470 <S**2> = 0.8933
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.142436
|
||
1A -> 10A = -0.688843
|
||
1B -> 5B = -0.142436
|
||
1B -> 10B = 0.688843
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.680965 eV f = 0.0000 <S**2> = 1.0440
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.688736
|
||
1A -> 12A = -0.145995
|
||
1B -> 11B = 0.688736
|
||
1B -> 12B = -0.145995
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.754839 eV f = 0.0000 <S**2> = 0.9601
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.685707
|
||
1A -> 12A = 0.160126
|
||
1B -> 11B = 0.685707
|
||
1B -> 12B = -0.160126
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.121134
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0004605835
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.523 seconds
|
||
|
||
Total CPU time for QuAcK = 19.348 seconds
|
||
|