2711 lines
197 KiB
Plaintext
2711 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.101106 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 6.4250688266
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------------------
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Nuclear repulsion energy = 0.1556403561
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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
|
||
Exponents Contraction
|
||
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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|
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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 0.910 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 | -0.7955156683 | -0.3940506449 | 1.000000 |
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| 2 | -0.8679591312 | -0.4117250352 | 0.086894 |
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||
| 3 | -0.9611642869 | -0.5249785129 | 0.070716 |
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||
| 4 | -0.9943439681 | -0.5887813569 | 0.026090 |
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||
| 5 | -0.9992123697 | -0.6110514996 | 0.008397 |
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||
| 6 | -0.9998339703 | -0.6193682041 | 0.003477 |
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||
| 7 | -0.9999171287 | -0.6226405293 | 0.001415 |
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||
| 8 | -0.9999289274 | -0.6239452627 | 0.000571 |
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||
| 9 | -0.9999306724 | -0.6244660403 | 0.000229 |
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||
| 10 | -0.9999309371 | -0.6246735682 | 0.000092 |
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||
| 11 | -0.9999309777 | -0.6247561136 | 0.000036 |
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||
| 12 | -0.9999309840 | -0.6247888954 | 0.000015 |
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||
| 13 | -0.9999309850 | -0.6248018986 | 0.000006 |
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||
| 14 | -0.9999309852 | -0.6248070518 | 0.000002 |
|
||
| 15 | -0.9999309852 | -0.6248090927 | 0.000001 |
|
||
| 16 | -0.9999309852 | -0.6248099005 | 0.000000 |
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||
| 17 | -0.9999309852 | -0.6248102202 | 0.000000 |
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||
| 18 | -0.9999309852 | -0.6248103467 | 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: -1.3112737458 au
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One-electron a energy: -0.6556368729 au
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||
One-electron b energy: -0.6556368729 au
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||
Kinetic energy: 0.9994629247 au
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||
Kinetic a energy: 0.4997314624 au
|
||
Kinetic b energy: 0.4997314624 au
|
||
Potential energy: -2.3107366705 au
|
||
Potential a energy: -1.1553683352 au
|
||
Potential b energy: -1.1553683352 au
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||
-------------------------------------------------
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Two-electron energy: 0.1557024045 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1557024045 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7805127512 au
|
||
Hartree aa energy: 0.3124051733 au
|
||
Hartree ab energy: 0.1557024045 au
|
||
Hartree bb energy: 0.3124051733 au
|
||
Exchange energy: -0.6248103467 au
|
||
Exchange a energy: -0.3124051733 au
|
||
Exchange b energy: -0.3124051733 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1555713413 au
|
||
Nuclear repulsion: 0.1556403561 au
|
||
UHF energy: -0.9999309852 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603910 eV
|
||
UHF LUMO a energy: 1.264739 eV
|
||
UHF HOMOa-LUMOa gap: 14.868649 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603910 eV
|
||
UHF LUMO b energy: 1.264739 eV
|
||
UHF HOMOb-LUMOb gap : 14.868649 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.234652
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.998417
|
||
-------------------------------------------------
|
||
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 -0.00601613 -0.72275098 0.10901019 0.05694828 -0.08653346
|
||
2 0.00029373 -0.01980142 0.00098563 -0.35219930 -0.10316195
|
||
3 0.00357964 0.77124848 -0.00838373 2.87623036 0.98955661
|
||
4 -0.00048762 -0.86771741 0.14738305 -1.78626652 -0.60754452
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00008859 0.00076305 -0.04152807 -0.02262582 0.49215907
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00004261 -0.00278781 0.14958918 0.08284004 -1.79338483
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00004110 0.00052184 -0.09244847 -0.02908680 0.86451107
|
||
14 -0.00003232 -0.00880132 -0.00051450 -0.02424072 -0.00844933
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00003232 -0.00880132 -0.00051450 -0.02424072 -0.00844933
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00006365 -0.00880277 -0.00093796 -0.02361397 -0.01178019
|
||
20 -0.00029259 -0.07800312 -0.00286257 -0.31065693 -0.11553000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00029259 -0.07800312 -0.00286257 -0.31065693 -0.11553000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00024152 -0.07801752 -0.00261847 -0.31291167 -0.10161120
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00003630 0.00052720 -0.02683408 -0.01499577 0.32264822
|
||
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 -0.00003630 0.00052720 -0.02683408 -0.01499577 0.32264822
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00009525 0.00117948 -0.05961153 -0.03379690 0.72250126
|
||
36 -1.01071650 0.05480850 -0.05995085 0.05279451 -0.06406203
|
||
37 0.00495637 -0.00438479 -0.23678559 0.05215978 -0.00878587
|
||
38 0.00768793 0.09678638 2.55491231 -0.41745255 0.22330268
|
||
39 0.00264467 -0.04767528 -2.00037013 0.37687964 -0.07956889
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000720 0.01390176 -0.01407551 0.14896501 -0.63337385
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00002396 -0.04839144 0.05060558 -0.53492510 2.28974854
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00002659 0.03430109 -0.02580018 0.31976841 -1.23570231
|
||
49 -0.00072138 -0.00118026 -0.02337698 0.00283931 -0.00288558
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00072138 -0.00118026 -0.02337698 0.00283931 -0.00288558
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00072068 -0.00129783 -0.02338847 0.00277552 -0.00493357
|
||
55 -0.00095045 -0.01076305 -0.26962960 0.04284793 -0.03282808
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00095045 -0.01076305 -0.26962960 0.04284793 -0.03282808
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00095547 -0.01118693 -0.26939667 0.04106551 -0.02481047
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000417 0.00889529 -0.00924108 0.09663212 -0.41318046
|
||
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 0.00000417 0.00889529 -0.00924108 0.09663212 -0.41318046
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00001010 0.01980290 -0.02063984 0.21576595 -0.92467543
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01319766
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.06242656
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.53563925
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46695398
|
||
5 -0.08374250 -0.05663906 0.78668965 0.06337845 0.00000000
|
||
6 -0.05663906 0.08374250 -0.06337845 0.78668965 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.60440115
|
||
8 0.30500132 0.20628697 -2.86534652 -0.23084227 0.00000000
|
||
9 0.20628697 -0.30500132 0.23084227 -2.86534652 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.20080177
|
||
11 -0.14714153 -0.09951885 1.53527566 0.12368714 0.00000000
|
||
12 -0.09951885 0.14714153 -0.12368714 1.53527566 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.28326122
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248919
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00034079 0.00023049 0.00004492 0.00000362 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248919
|
||
18 0.00023049 -0.00034079 -0.00000362 0.00004492 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00560814
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05532947
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00140861 -0.00095271 -0.00018989 -0.00001530 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05532947
|
||
24 -0.00095271 0.00140861 0.00001530 -0.00018989 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04127461
|
||
26 -0.12292117 -0.08313746 1.14746783 0.09244399 0.00000000
|
||
27 -0.03718020 0.05497202 -0.04134221 0.51316321 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.39243940
|
||
29 -0.05497202 -0.03718020 0.51316321 0.04134221 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.05507155 -0.03724752 0.51315120 0.04134124 0.00000000
|
||
32 -0.08313746 0.12292117 -0.09244399 1.14746783 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.39243940
|
||
34 -0.03724752 0.05507155 -0.04134124 0.51315120 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.87675709
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01350763
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03439185
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.45141094
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.47146943
|
||
40 -0.60294274 -0.40779900 -0.06701117 -0.00539865 0.00000000
|
||
41 -0.40779900 0.60294274 0.00539865 -0.06701117 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.30298797
|
||
43 2.17654792 1.47210339 0.24110546 0.01942429 0.00000000
|
||
44 1.47210339 -2.17654792 -0.01942429 0.24110546 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.08726411
|
||
46 -1.23311186 -0.83401249 -0.16078478 -0.01295338 0.00000000
|
||
47 -0.83401249 1.23311186 0.01295338 -0.16078478 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.78253342
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00201385
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00004052 -0.00002741 0.00045317 0.00003651 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00201385
|
||
53 -0.00002741 0.00004052 -0.00003651 0.00045317 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00669755
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04884595
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00017037 0.00011523 -0.00195029 -0.00015712 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04884595
|
||
59 0.00011523 -0.00017037 0.00015712 -0.00195029 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02735196
|
||
61 -0.87754105 -0.59352296 -0.09645789 -0.00777098 0.00000000
|
||
62 -0.26543153 0.39244829 0.00347529 -0.04313728 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.19449004
|
||
64 -0.39244829 -0.26543153 -0.04313728 -0.00347529 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.39246080 -0.26544000 -0.04300539 -0.00346466 0.00000000
|
||
67 -0.59352296 0.87754105 0.00777098 -0.09645789 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.19449004
|
||
69 -0.26544000 0.39246080 0.00346466 -0.04300539 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.43365509
|
||
11 12 13 14 15
|
||
1 0.16326149 -3.00337984 -0.07258704 0.00000000 0.00000000
|
||
2 0.01728176 -1.29906396 0.00486738 0.00000000 0.00000000
|
||
3 -0.24243289 6.76003774 0.21192087 0.00000000 0.00000000
|
||
4 -0.12114789 -0.63991525 -0.10403177 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.19351134 -0.30704192
|
||
6 0.00000000 0.00000000 0.00000000 -0.30704192 0.19351134
|
||
7 -0.08580448 0.02560931 1.27516032 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.72844805 1.15581903
|
||
9 0.00000000 0.00000000 0.00000000 1.15581903 -0.72844805
|
||
10 0.31336557 -0.09553441 -4.79618210 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.12739365 -0.20213385
|
||
12 0.00000000 0.00000000 0.00000000 -0.20213385 0.12739365
|
||
13 -0.14783091 -0.01911064 0.80491251 0.00000000 0.00000000
|
||
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02302588
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00528284
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41 0.00000000 0.00000000 -0.00004028 -0.00000833 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01520898
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43 0.00000000 0.00000000 -0.00001600 0.00007736 0.00000000
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44 0.00000000 0.00000000 0.00007736 0.00001600 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.04020893
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46 0.00000000 0.00000000 0.00000621 -0.00003002 0.00000000
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47 0.00000000 0.00000000 -0.00003002 -0.00000621 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01145543
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49 -0.00096046 -1.05984771 0.00000000 0.00000000 0.61049166
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50 -1.22380672 0.00110905 -0.00000000 -0.00000000 0.00000000
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51 0.00000000 -0.00000000 0.24789181 -1.19842928 0.00000000
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52 0.00096046 1.05984771 -0.00000000 -0.00000000 0.61049166
|
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53 0.00000000 -0.00000000 -1.19842928 -0.24789181 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22303747
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55 0.00046796 0.51638134 -0.00000000 0.00000000 -0.29719463
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56 0.59626581 -0.00054035 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.12077897 0.58390412 0.00000000
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58 -0.00046796 -0.51638134 0.00000000 0.00000000 -0.29719463
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59 0.00000000 0.00000000 0.58390412 0.12077897 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.59777238
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61 0.00000000 0.00000000 0.00000386 -0.00001866 0.00000000
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62 0.00000000 0.00000000 -0.00000835 -0.00000173 0.00000000
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63 0.00000000 0.00000306 0.00000000 0.00000000 -0.00629837
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64 0.00000000 0.00000000 0.00000173 -0.00000835 0.00000000
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65 0.00000353 -0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000087 -0.00000419 0.00000000
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67 0.00000000 0.00000000 -0.00001866 -0.00000386 0.00000000
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68 -0.00000000 -0.00000306 0.00000000 0.00000000 -0.00629837
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69 0.00000000 0.00000000 -0.00000419 -0.00000087 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01491562
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.05570357
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.02854879
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00231175
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.03462297
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5 0.00000000 0.00000000 0.00007205 -0.00000088 0.00000000
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6 0.00000000 0.00000000 -0.00000088 -0.00007205 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.01997083
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8 0.00000000 0.00000000 -0.00014117 0.00000172 0.00000000
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9 0.00000000 0.00000000 0.00000172 0.00014117 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.05090019
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11 0.00000000 0.00000000 0.00004697 -0.00000057 0.00000000
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12 0.00000000 0.00000000 -0.00000057 -0.00004697 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.01418315
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14 -0.00327759 1.05949549 -0.00000000 0.00000000 0.61030949
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15 -1.22340002 -0.00378463 0.00000000 -0.00000000 0.00000000
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16 0.00000000 -0.00000000 -1.22330582 0.01494574 0.00000000
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17 0.00327759 -1.05949549 0.00000000 -0.00000000 0.61030949
|
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18 -0.00000000 -0.00000000 0.01494574 1.22330582 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22262009
|
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20 0.00158963 -0.51385391 0.00000000 -0.00000000 -0.29478572
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21 0.59334739 0.00183554 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.59330396 -0.00724869 0.00000000
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23 -0.00158963 0.51385391 -0.00000000 0.00000000 -0.29478572
|
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24 0.00000000 0.00000000 -0.00724869 -0.59330396 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.59590934
|
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26 0.00000000 0.00000000 0.00003850 -0.00000047 0.00000000
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27 0.00000000 0.00000000 -0.00000021 -0.00001722 0.00000000
|
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28 -0.00000001 0.00000338 0.00000000 0.00000000 0.00789703
|
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29 0.00000000 0.00000000 0.00001722 -0.00000021 0.00000000
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30 -0.00000390 -0.00000001 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00001163 -0.00000014 0.00000000
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32 0.00000000 0.00000000 -0.00000047 -0.00003850 0.00000000
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33 0.00000001 -0.00000338 0.00000000 0.00000000 0.00789703
|
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34 0.00000000 0.00000000 -0.00000014 -0.00001163 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01851007
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.10293951
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05788062
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.02409297
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.07448614
|
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40 0.00000000 0.00000000 -0.00510017 0.00006231 0.00000000
|
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41 0.00000000 0.00000000 0.00006231 0.00510017 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.04783327
|
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43 0.00000000 0.00000000 0.01066067 -0.00013025 0.00000000
|
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44 0.00000000 0.00000000 -0.00013025 -0.01066067 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.10457675
|
||
46 0.00000000 0.00000000 -0.00288409 0.00003524 0.00000000
|
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47 0.00000000 0.00000000 0.00003524 0.00288409 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.02848428
|
||
49 0.00000047 -0.00015272 0.00000000 0.00000000 -0.03217929
|
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50 0.00017634 0.00000055 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.00432656 0.00005286 0.00000000
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52 -0.00000047 0.00015272 0.00000000 0.00000000 -0.03217929
|
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53 0.00000000 0.00000000 0.00005286 0.00432656 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.06289469
|
||
55 -0.00000024 0.00007616 0.00000000 0.00000000 0.00683421
|
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56 -0.00008795 -0.00000027 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00215603 -0.00002634 0.00000000
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58 0.00000024 -0.00007616 0.00000000 0.00000000 0.00683421
|
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59 0.00000000 0.00000000 -0.00002634 -0.00215603 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04078604
|
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61 0.00000000 0.00000000 -0.00329728 0.00004028 0.00000000
|
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62 0.00000000 0.00000000 0.00001802 0.00147459 0.00000000
|
||
63 0.00000000 -0.00000032 0.00000000 0.00000000 0.01487037
|
||
64 0.00000000 0.00000000 -0.00147459 0.00001802 0.00000000
|
||
65 0.00000037 0.00000000 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 -0.00148210 0.00001811 0.00000000
|
||
67 0.00000000 0.00000000 0.00004028 0.00329728 0.00000000
|
||
68 -0.00000000 0.00000032 0.00000000 0.00000000 0.01487037
|
||
69 0.00000000 0.00000000 0.00001811 0.00148210 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.03372944
|
||
61 62 63 64 65
|
||
1 2.75707630 3.56118200 -0.00000000 0.00000000 14.14060756
|
||
2 -0.67165960 -0.80700964 0.00000000 -0.00000000 -3.17419336
|
||
3 -1.77947179 -2.38533235 0.00000000 -0.00000000 -9.34513032
|
||
4 -0.76284968 -0.90268833 0.00000000 -0.00000000 -3.73909772
|
||
5 0.00000000 0.00000000 -0.11094039 -0.11173410 0.00000000
|
||
6 0.00000000 0.00000000 -0.11173410 0.11094039 0.00000000
|
||
7 -0.10557705 -0.60350440 0.00000000 0.00000000 0.09732175
|
||
8 0.00000000 0.00000000 0.77370571 0.77924111 0.00000000
|
||
9 0.00000000 0.00000000 0.77924111 -0.77370571 0.00000000
|
||
10 0.72780485 4.32213223 0.00000000 -0.00000000 -0.67177467
|
||
11 0.00000000 0.00000000 -0.05335662 -0.05373835 0.00000000
|
||
12 0.00000000 0.00000000 -0.05373835 0.05335662 0.00000000
|
||
13 -0.06963759 -0.27821929 0.00000000 0.00000000 0.04983617
|
||
14 -0.09432113 -0.12913565 0.00000000 0.00000000 -0.56914855
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00145774 -0.00146817 0.00000000
|
||
17 -0.09432113 -0.12913565 0.00000000 0.00000000 -0.56914855
|
||
18 0.00000000 0.00000000 -0.00146817 0.00145774 0.00000000
|
||
19 -0.08641241 -0.15087764 0.00000000 0.00000000 -0.56798202
|
||
20 0.17454289 0.22723472 0.00000000 0.00000000 0.92118988
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00116503 0.00117337 0.00000000
|
||
23 0.17454289 0.22723472 0.00000000 0.00000000 0.92118988
|
||
24 0.00000000 0.00000000 0.00117337 -0.00116503 0.00000000
|
||
25 0.16518564 0.24548902 0.00000000 0.00000000 0.92083528
|
||
26 0.00000000 0.00000000 -0.43854717 -0.44168471 0.00000000
|
||
27 0.00000000 0.00000000 -0.19752741 0.19612426 0.00000000
|
||
28 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
|
||
29 0.00000000 0.00000000 -0.19612426 -0.19752741 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.19590102 -0.19730257 0.00000000
|
||
32 0.00000000 0.00000000 -0.44168471 0.43854717 0.00000000
|
||
33 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
|
||
34 0.00000000 0.00000000 -0.19730257 0.19590102 0.00000000
|
||
35 -0.40727423 -2.46390951 0.00000000 0.00000000 0.37921869
|
||
36 14.47816747 -3.02622944 0.00000000 0.00000000 -1.70711494
|
||
37 -3.27903349 0.64095098 0.00000000 0.00000000 0.34727743
|
||
38 -9.58169650 2.03913220 0.00000000 0.00000000 1.16536170
|
||
39 -3.82494578 0.78697606 0.00000000 0.00000000 0.41562305
|
||
40 0.00000000 0.00000000 -0.96022518 -0.96709501 0.00000000
|
||
41 0.00000000 0.00000000 -0.96709501 0.96022518 -0.00000000
|
||
42 0.18371461 1.06890956 0.00000000 0.00000000 -0.34797928
|
||
43 0.00000000 0.00000000 6.34505415 6.39044918 0.00000000
|
||
44 0.00000000 -0.00000000 6.39044918 -6.34505415 0.00000000
|
||
45 -1.29660503 -7.14055619 -0.00000000 0.00000000 2.34608603
|
||
46 0.00000000 0.00000000 -0.46939166 -0.47274988 0.00000000
|
||
47 0.00000000 0.00000000 -0.47274988 0.46939166 0.00000000
|
||
48 0.08850706 0.52422016 0.00000000 0.00000000 -0.14950965
|
||
49 -0.56993209 0.13600334 0.00000000 0.00000000 0.07753504
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00016022 0.00016137 0.00000000
|
||
52 -0.56993209 0.13600334 0.00000000 0.00000000 0.07753504
|
||
53 0.00000000 0.00000000 0.00016137 -0.00016022 0.00000000
|
||
54 -0.57303722 0.13208819 0.00000000 0.00000000 0.08947279
|
||
55 0.94821270 -0.20746511 0.00000000 0.00000000 -0.11344973
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00012955 -0.00013047 0.00000000
|
||
58 0.94821270 -0.20746511 0.00000000 0.00000000 -0.11344973
|
||
59 0.00000000 0.00000000 -0.00013047 0.00012955 0.00000000
|
||
60 0.95036759 -0.20526776 0.00000000 0.00000000 -0.12613971
|
||
61 0.00000000 0.00000000 -3.55774086 -3.58319435 0.00000000
|
||
62 0.00000000 0.00000000 -1.60245323 1.59107008 -0.00000000
|
||
63 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
|
||
64 0.00000000 0.00000000 -1.59107008 -1.60245323 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.59104487 -1.60242783 0.00000000
|
||
67 0.00000000 0.00000000 -3.58319435 3.55774086 -0.00000000
|
||
68 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
|
||
69 0.00000000 0.00000000 -1.60242783 1.59104487 -0.00000000
|
||
70 0.73684239 4.01235468 0.00000000 -0.00000000 -1.32542594
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.05773342 52.96712817 -55.39886136
|
||
2 0.00000000 0.00000000 0.19935006 -25.69373338 26.81585804
|
||
3 0.00000000 0.00000000 0.79914676 -31.18179562 32.74622592
|
||
4 0.00000000 0.00000000 0.21257796 -14.93796599 15.49323704
|
||
5 0.58232680 1.21676505 0.00000000 0.00000000 0.00000000
|
||
6 -1.21676505 0.58232680 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.26586057 0.01754438 -0.04600348
|
||
8 -3.87052400 -8.08741475 0.00000000 0.00000000 0.00000000
|
||
9 8.08741475 -3.87052400 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.06078449 -0.06739360 0.17068086
|
||
11 0.28655536 0.59875408 0.00000000 0.00000000 0.00000000
|
||
12 -0.59875408 0.28655536 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.64188040 -0.01666997 -0.06269198
|
||
14 0.00000000 0.00000000 0.04017914 3.43665435 -3.58531870
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00012611 -0.00026350 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.04017914 3.43665435 -3.58531870
|
||
18 0.00026350 -0.00012611 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06119922 3.44016776 -3.57824079
|
||
20 0.00000000 0.00000000 -0.07677318 3.19544276 -3.35955556
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00010150 0.00021209 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.07677318 3.19544276 -3.35955556
|
||
24 -0.00021209 0.00010150 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.09461048 3.18630597 -3.37455487
|
||
26 2.17086210 4.53599104 0.00000000 0.00000000 0.00000000
|
||
27 -2.02855686 0.97083904 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.00044499 0.01676667 -0.03113245
|
||
29 0.97083904 2.02855686 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.97085852 2.02859756 0.00000000 0.00000000 0.00000000
|
||
32 -4.53599104 2.17086210 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.00044499 0.01676667 -0.03113245
|
||
34 -2.02859756 0.97085852 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.47645157 0.03701668 -0.07102506
|
||
36 0.00000000 0.00000000 0.34393561 54.81837443 53.56410057
|
||
37 0.00000000 0.00000000 -0.04779793 -26.59043134 -25.92654463
|
||
38 0.00000000 0.00000000 -0.32946370 -32.27690937 -31.66670211
|
||
39 0.00000000 0.00000000 -0.01535786 -15.45547114 -14.97574497
|
||
40 -0.08259794 -0.17258743 0.00000000 0.00000000 0.00000000
|
||
41 0.17258743 -0.08259794 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.86117184 -0.01908743 -0.04538612
|
||
43 0.52411719 1.09513676 0.00000000 0.00000000 0.00000000
|
||
44 -1.09513676 0.52411719 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.24203791 0.07309682 0.16831283
|
||
46 -0.04115735 -0.08599780 0.00000000 0.00000000 0.00000000
|
||
47 0.08599780 -0.04115735 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.44592888 0.01453131 -0.06322413
|
||
49 0.00000000 0.00000000 -0.00564345 3.55666102 3.46649504
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00085221 -0.00178068 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00564345 3.55666102 3.46649504
|
||
53 0.00178068 -0.00085221 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03255580 3.55992577 3.45930919
|
||
55 0.00000000 0.00000000 0.02766259 3.30807925 3.24919333
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00069406 0.00145024 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.02766259 3.30807925 3.24919333
|
||
59 -0.00145024 0.00069406 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.05065094 3.29946598 3.26448812
|
||
61 -0.29109567 -0.60824101 0.00000000 0.00000000 0.00000000
|
||
62 0.27201365 -0.13018194 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.28683328 -0.01779959 -0.03055049
|
||
64 -0.13018194 -0.27201365 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.13031723 -0.27229633 0.00000000 0.00000000 0.00000000
|
||
67 0.60824101 -0.29109567 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.28683328 -0.01779959 -0.03055049
|
||
69 0.27229633 -0.13031723 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.88180848 -0.03937913 -0.06973534
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.01071650 -0.05480850 -0.05995085 0.05279451 0.06406203
|
||
2 0.00495637 0.00438479 -0.23678559 0.05215978 0.00878587
|
||
3 0.00768793 -0.09678638 2.55491231 -0.41745255 -0.22330268
|
||
4 0.00264467 0.04767528 -2.00037013 0.37687964 0.07956889
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 -0.53502545 1.25341649 0.00000000
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||
6 0.00000000 0.00000000 1.25341649 0.53502545 0.00000000
|
||
7 0.18371461 1.06890956 0.00000000 0.00000000 -0.34797928
|
||
8 0.00000000 0.00000000 3.53538477 -8.28242762 0.00000000
|
||
9 0.00000000 0.00000000 -8.28242762 -3.53538477 0.00000000
|
||
10 -1.29660504 -7.14055619 0.00000000 0.00000000 2.34608603
|
||
11 0.00000000 0.00000000 -0.26153916 0.61271384 0.00000000
|
||
12 0.00000000 0.00000000 0.61271384 0.26153916 0.00000000
|
||
13 0.08850706 0.52422016 0.00000000 0.00000000 -0.14950965
|
||
14 0.56993209 -0.13600334 0.00000000 0.00000000 -0.07753504
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00008927 0.00020914 0.00000000
|
||
17 0.56993209 -0.13600334 0.00000000 0.00000000 -0.07753504
|
||
18 0.00000000 0.00000000 0.00020914 0.00008927 0.00000000
|
||
19 0.57303722 -0.13208819 0.00000000 0.00000000 -0.08947279
|
||
20 -0.94821270 0.20746511 0.00000000 0.00000000 0.11344973
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00007218 -0.00016910 0.00000000
|
||
23 -0.94821270 0.20746511 0.00000000 0.00000000 0.11344973
|
||
24 0.00000000 0.00000000 -0.00016910 -0.00007218 0.00000000
|
||
25 -0.95036759 0.20526776 0.00000000 0.00000000 0.12613971
|
||
26 0.00000000 0.00000000 -1.98232869 4.64404724 0.00000000
|
||
27 0.00000000 0.00000000 2.07688106 0.88652434 0.00000000
|
||
28 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
|
||
29 0.00000000 0.00000000 -0.88652434 2.07688106 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.88651029 2.07684815 0.00000000
|
||
32 0.00000000 0.00000000 4.64404724 1.98232869 0.00000000
|
||
33 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
|
||
34 0.00000000 0.00000000 2.07684815 0.88651029 0.00000000
|
||
35 0.73684239 4.01235468 0.00000000 0.00000000 -1.32542594
|
||
36 -2.75707630 -3.56118200 0.00000000 0.00000000 -14.14060756
|
||
37 0.67165960 0.80700964 0.00000000 0.00000000 3.17419336
|
||
38 1.77947179 2.38533235 0.00000000 0.00000000 9.34513032
|
||
39 0.76284968 0.90268833 0.00000000 0.00000000 3.73909772
|
||
40 0.00000000 0.00000000 -0.06181459 0.14481448 0.00000000
|
||
41 0.00000000 0.00000000 0.14481448 0.06181459 0.00000000
|
||
42 -0.10557705 -0.60350440 0.00000000 0.00000000 0.09732175
|
||
43 0.00000000 0.00000000 0.43109914 -1.00994592 0.00000000
|
||
44 0.00000000 0.00000000 -1.00994592 -0.43109914 0.00000000
|
||
45 0.72780485 4.32213223 0.00000000 0.00000000 -0.67177467
|
||
46 0.00000000 0.00000000 -0.02972964 0.06964831 0.00000000
|
||
47 0.00000000 0.00000000 0.06964831 0.02972964 0.00000000
|
||
48 -0.06963759 -0.27821929 0.00000000 0.00000000 0.04983617
|
||
49 0.09432113 0.12913565 0.00000000 0.00000000 0.56914855
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00081223 -0.00190284 0.00000000
|
||
52 0.09432113 0.12913565 0.00000000 0.00000000 0.56914855
|
||
53 0.00000000 0.00000000 -0.00190284 -0.00081223 0.00000000
|
||
54 0.08641241 0.15087764 0.00000000 0.00000000 0.56798202
|
||
55 -0.17454289 -0.22723472 0.00000000 0.00000000 -0.92118988
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00064914 0.00152076 0.00000000
|
||
58 -0.17454289 -0.22723472 0.00000000 0.00000000 -0.92118988
|
||
59 0.00000000 0.00000000 0.00152076 0.00064914 0.00000000
|
||
60 -0.16518564 -0.24548902 0.00000000 0.00000000 -0.92083528
|
||
61 0.00000000 0.00000000 -0.24435300 0.57245141 0.00000000
|
||
62 0.00000000 0.00000000 0.25600805 0.10927798 0.00000000
|
||
63 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
|
||
64 0.00000000 0.00000000 -0.10927798 0.25600805 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.10915360 0.25571666 0.00000000
|
||
67 0.00000000 0.00000000 0.57245141 0.24435300 0.00000000
|
||
68 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
|
||
69 0.00000000 0.00000000 0.25571666 0.10915360 0.00000000
|
||
70 -0.40727423 -2.46390951 0.00000000 0.00000000 0.37921869
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.34393561 54.81837439 -53.56410061
|
||
2 0.00000000 0.00000000 0.04779793 -26.59043132 25.92654465
|
||
3 0.00000000 0.00000000 0.32946370 -32.27690935 31.66670213
|
||
4 0.00000000 0.00000000 0.01535786 -15.45547113 14.97574498
|
||
5 0.05185555 0.18417341 0.00000000 0.00000000 0.00000000
|
||
6 0.18417341 -0.05185555 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.86117184 0.01908743 -0.04538612
|
||
8 -0.32904436 -1.16865442 0.00000000 0.00000000 0.00000000
|
||
9 -1.16865442 0.32904436 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 5.24203791 -0.07309682 0.16831283
|
||
11 0.02583886 0.09177092 0.00000000 0.00000000 0.00000000
|
||
12 0.09177092 -0.02583886 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.44592888 -0.01453131 -0.06322413
|
||
14 0.00000000 0.00000000 0.00564345 3.55666101 -3.46649505
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00053502 -0.00190022 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00564345 3.55666101 -3.46649505
|
||
18 -0.00190022 0.00053502 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03255580 3.55992577 -3.45930919
|
||
20 0.00000000 0.00000000 -0.02766259 3.30807925 -3.24919333
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00043574 0.00154759 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.02766259 3.30807925 -3.24919333
|
||
24 0.00154759 -0.00043574 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.05065094 3.29946597 -3.26448812
|
||
26 0.18275186 0.64907286 0.00000000 0.00000000 0.00000000
|
||
27 0.29027421 -0.08172911 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.28683328 0.01779959 -0.03055049
|
||
29 0.08172911 0.29027421 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.08181405 0.29057586 0.00000000 0.00000000 0.00000000
|
||
32 0.64907286 -0.18275186 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.28683328 0.01779959 -0.03055049
|
||
34 0.29057586 -0.08181405 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.88180848 0.03937913 -0.06973534
|
||
36 0.00000000 0.00000000 1.05773342 52.96712821 55.39886132
|
||
37 0.00000000 0.00000000 -0.19935006 -25.69373339 -26.81585802
|
||
38 0.00000000 0.00000000 -0.79914676 -31.18179564 -32.74622589
|
||
39 0.00000000 0.00000000 -0.21257796 -14.93796600 -15.49323703
|
||
40 -0.36558875 -1.29844775 0.00000000 0.00000000 0.00000000
|
||
41 -1.29844775 0.36558875 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.26586057 -0.01754438 -0.04600348
|
||
43 2.42994146 8.63033127 0.00000000 0.00000000 0.00000000
|
||
44 8.63033127 -2.42994146 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.06078449 0.06739360 0.17068086
|
||
46 -0.17990142 -0.63894907 0.00000000 0.00000000 0.00000000
|
||
47 -0.63894907 0.17990142 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.64188040 0.01666997 -0.06269198
|
||
49 0.00000000 0.00000000 -0.04017914 3.43665436 3.58531870
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00007917 -0.00028119 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.04017914 3.43665436 3.58531870
|
||
53 -0.00028119 0.00007917 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.06119922 3.44016776 3.57824079
|
||
55 0.00000000 0.00000000 0.07677318 3.19544276 3.35955556
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00006372 0.00022633 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.07677318 3.19544276 3.35955556
|
||
59 0.00022633 -0.00006372 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.09461048 3.18630597 3.37455487
|
||
61 -1.36288209 -4.84049681 0.00000000 0.00000000 0.00000000
|
||
62 -2.16473598 0.60949940 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245
|
||
64 -0.60949940 -2.16473598 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.60951163 -2.16477941 0.00000000 0.00000000 0.00000000
|
||
67 -4.84049681 1.36288209 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245
|
||
69 -2.16477941 0.60951163 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.47645157 -0.03701668 -0.07102506
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993447
|
||
2 0.04647831
|
||
3 0.24836172
|
||
4 0.35256571
|
||
5 0.45949927
|
||
6 0.47749782
|
||
7 0.47749782
|
||
8 0.54546261
|
||
9 0.54546261
|
||
10 0.60775256
|
||
11 1.12804891
|
||
12 1.22277465
|
||
13 1.78580133
|
||
14 1.82379234
|
||
15 1.82379234
|
||
16 1.89625722
|
||
17 1.89625722
|
||
18 1.97114173
|
||
19 2.06812299
|
||
20 2.06812299
|
||
21 2.06822551
|
||
22 2.06822551
|
||
23 2.08128764
|
||
24 2.11289656
|
||
25 2.11289656
|
||
26 2.11295091
|
||
27 2.11295091
|
||
28 2.12610650
|
||
29 3.05383555
|
||
30 3.13765857
|
||
31 4.39313906
|
||
32 4.42841425
|
||
33 4.42841425
|
||
34 4.48171021
|
||
35 4.48171021
|
||
36 4.57687121
|
||
37 6.05497402
|
||
38 6.05497402
|
||
39 6.05497517
|
||
40 6.05497517
|
||
41 6.05497627
|
||
42 6.05497627
|
||
43 6.05515594
|
||
44 6.08667054
|
||
45 6.08667054
|
||
46 6.08667074
|
||
47 6.08667074
|
||
48 6.08667098
|
||
49 6.08667098
|
||
50 6.08684523
|
||
51 8.12080122
|
||
52 8.12080122
|
||
53 8.12081125
|
||
54 8.12081125
|
||
55 8.12338900
|
||
56 8.16493450
|
||
57 8.16493450
|
||
58 8.16494307
|
||
59 8.16494307
|
||
60 8.16770010
|
||
61 9.63778669
|
||
62 9.68843442
|
||
63 9.69950428
|
||
64 9.69950428
|
||
65 9.70562397
|
||
66 9.74398509
|
||
67 9.74398509
|
||
68 9.78469055
|
||
69 22.26368680
|
||
70 22.61630682
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993447
|
||
2 0.04647831
|
||
3 0.24836172
|
||
4 0.35256571
|
||
5 0.45949927
|
||
6 0.47749782
|
||
7 0.47749782
|
||
8 0.54546261
|
||
9 0.54546261
|
||
10 0.60775256
|
||
11 1.12804891
|
||
12 1.22277465
|
||
13 1.78580133
|
||
14 1.82379234
|
||
15 1.82379234
|
||
16 1.89625722
|
||
17 1.89625722
|
||
18 1.97114173
|
||
19 2.06812299
|
||
20 2.06812299
|
||
21 2.06822551
|
||
22 2.06822551
|
||
23 2.08128764
|
||
24 2.11289656
|
||
25 2.11289656
|
||
26 2.11295091
|
||
27 2.11295091
|
||
28 2.12610650
|
||
29 3.05383555
|
||
30 3.13765857
|
||
31 4.39313906
|
||
32 4.42841425
|
||
33 4.42841425
|
||
34 4.48171021
|
||
35 4.48171021
|
||
36 4.57687121
|
||
37 6.05497402
|
||
38 6.05497402
|
||
39 6.05497517
|
||
40 6.05497517
|
||
41 6.05497627
|
||
42 6.05497627
|
||
43 6.05515594
|
||
44 6.08667054
|
||
45 6.08667054
|
||
46 6.08667074
|
||
47 6.08667074
|
||
48 6.08667098
|
||
49 6.08667098
|
||
50 6.08684523
|
||
51 8.12080122
|
||
52 8.12080122
|
||
53 8.12081125
|
||
54 8.12081125
|
||
55 8.12338900
|
||
56 8.16493450
|
||
57 8.16493450
|
||
58 8.16494307
|
||
59 8.16494307
|
||
60 8.16770010
|
||
61 9.63778669
|
||
62 9.68843442
|
||
63 9.69950428
|
||
64 9.69950428
|
||
65 9.70562397
|
||
66 9.74398509
|
||
67 9.74398509
|
||
68 9.78469055
|
||
69 22.26368680
|
||
70 22.61630682
|
||
|
||
Total CPU time for UHF = 1.563 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.435 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 | 0.548266 | 14.919068 |
|
||
| 2 | 0.548540 | 14.926545 |
|
||
| 3 | 0.792588 | 21.567425 |
|
||
| 4 | 0.792707 | 21.570653 |
|
||
| 5 | 0.856665 | 23.311037 |
|
||
| 6 | 0.857503 | 23.333847 |
|
||
| 7 | 0.989696 | 26.930996 |
|
||
| 8 | 0.999680 | 27.202689 |
|
||
| 9 | 1.032327 | 28.091035 |
|
||
| 10 | 1.032327 | 28.091035 |
|
||
| 11 | 1.038340 | 28.254676 |
|
||
| 12 | 1.038340 | 28.254676 |
|
||
| 13 | 1.051019 | 28.599680 |
|
||
| 14 | 1.051019 | 28.599680 |
|
||
| 15 | 1.051243 | 28.605782 |
|
||
| 16 | 1.051243 | 28.605782 |
|
||
| 17 | 1.133303 | 30.838732 |
|
||
| 18 | 1.134321 | 30.866444 |
|
||
| 19 | 1.703874 | 46.364760 |
|
||
| 20 | 1.704386 | 46.378702 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603910 -13.603910| 0.020298 0.020298| 0.963992 0.963992| -13.584343 -13.584343|
|
||
| 2| 1.264739 1.264739| -0.752533 -0.752533| 0.982327 0.982327| 0.525506 0.525506|
|
||
| 3| 6.758267 6.758267| -0.185769 -0.185769| 0.993270 0.993270| 6.573748 6.573748|
|
||
| 4| 9.593802 9.593802| -0.946349 -0.946349| 0.970221 0.970221| 8.675634 8.675634|
|
||
| 5| 12.503612 12.503612| -0.374689 -0.374689| 0.986613 0.986613| 12.133939 12.133939|
|
||
| 6| 12.993378 12.993378| -0.292341 -0.292341| 0.990359 0.990359| 12.703856 12.703856|
|
||
| 7| 12.993378 12.993378| -0.292341 -0.292341| 0.990359 0.990359| 12.703856 12.703856|
|
||
| 8| 14.842794 14.842794| -0.571711 -0.571711| 0.978448 0.978448| 14.283404 14.283404|
|
||
| 9| 14.842794 14.842794| -0.571711 -0.571711| 0.978448 0.978448| 14.283404 14.283404|
|
||
| 10| 16.537789 16.537789| -0.535112 -0.535112| 0.867651 0.867651| 16.073499 16.073499|
|
||
| 11| 30.695774 30.695774| -0.482024 -0.482024| 0.799785 0.799785| 30.310259 30.310259|
|
||
| 12| 33.273393 33.273393| -0.504130 -0.504130| 0.527481 0.527481| 33.007474 33.007474|
|
||
| 13| 48.594129 48.594129| -0.696582 -0.696582| 0.886634 0.886634| 47.976516 47.976516|
|
||
| 14| 49.627917 49.627917| -0.846341 -0.846341| 0.947019 0.947019| 48.826416 48.826416|
|
||
| 15| 49.627917 49.627917| -0.846341 -0.846341| 0.947019 0.947019| 48.826416 48.826416|
|
||
| 16| 51.599787 51.599787| -1.045712 -1.045712| 0.931990 0.931990| 50.625194 50.625194|
|
||
| 17| 51.599787 51.599787| -1.045712 -1.045712| 0.931990 0.931990| 50.625194 50.625194|
|
||
| 18| 53.637499 53.637499| -1.110934 -1.110934| 0.828468 0.828468| 52.717126 52.717126|
|
||
| 19| 56.276493 56.276493| -0.564171 -0.564171| 0.955236 0.955236| 55.737577 55.737577|
|
||
| 20| 56.276493 56.276493| -0.564171 -0.564171| 0.955236 0.955236| 55.737577 55.737577|
|
||
| 21| 56.279283 56.279283| -0.544441 -0.544441| 0.951524 0.951524| 55.761233 55.761233|
|
||
| 22| 56.279283 56.279283| -0.544441 -0.544441| 0.951524 0.951524| 55.761233 55.761233|
|
||
| 23| 56.634722 56.634722| -0.623476 -0.623476| 0.902435 0.902435| 56.072075 56.072075|
|
||
| 24| 57.494844 57.494844| -0.664086 -0.664086| 0.950489 0.950489| 56.863638 56.863638|
|
||
| 25| 57.494844 57.494844| -0.664086 -0.664086| 0.950489 0.950489| 56.863638 56.863638|
|
||
| 26| 57.496323 57.496323| -0.646516 -0.646516| 0.946560 0.946560| 56.884356 56.884356|
|
||
| 27| 57.496323 57.496323| -0.646516 -0.646516| 0.946560 0.946560| 56.884356 56.884356|
|
||
| 28| 57.854305 57.854305| -0.710536 -0.710536| 0.734935 0.734935| 57.332107 57.332107|
|
||
| 29| 83.099098 83.099098| 0.277828 0.277828| 0.647686 0.647686| 83.279043 83.279043|
|
||
| 30| 85.380039 85.380039| 0.623395 0.623395| 0.491793 0.491793| 85.686620 85.686620|
|
||
| 31| 119.543403 119.543403| -0.549278 -0.549278| 0.869160 0.869160| 119.065992 119.065992|
|
||
| 32| 120.503290 120.503290| -0.739775 -0.739775| 0.712168 0.712168| 119.976446 119.976446|
|
||
| 33| 120.503290 120.503290| -0.739775 -0.739775| 0.712168 0.712168| 119.976446 119.976446|
|
||
| 34| 121.953547 121.953547| -0.772564 -0.772564| 0.859175 0.859175| 121.289780 121.289780|
|
||
| 35| 121.953547 121.953547| -0.772564 -0.772564| 0.859175 0.859175| 121.289780 121.289780|
|
||
| 36| 124.543009 124.543009| -0.848117 -0.848117| 0.899567 0.899567| 123.780071 123.780071|
|
||
| 37| 164.764235 164.764235| -0.771729 -0.771729| 0.959437 0.959437| 164.023810 164.023810|
|
||
| 38| 164.764235 164.764235| -0.771729 -0.771729| 0.959437 0.959437| 164.023810 164.023810|
|
||
| 39| 164.764267 164.764267| -0.770826 -0.770826| 0.959408 0.959408| 164.024730 164.024730|
|
||
| 40| 164.764267 164.764267| -0.770826 -0.770826| 0.959408 0.959408| 164.024730 164.024730|
|
||
| 41| 164.764297 164.764297| -0.769752 -0.769752| 0.959347 0.959347| 164.025837 164.025837|
|
||
| 42| 164.764297 164.764297| -0.769752 -0.769752| 0.959347 0.959347| 164.025837 164.025837|
|
||
| 43| 164.769186 164.769186| -0.769400 -0.769400| 0.959139 0.959139| 164.031225 164.031225|
|
||
| 44| 165.626742 165.626742| -0.808298 -0.808298| 0.956743 0.956743| 164.853408 164.853408|
|
||
| 45| 165.626742 165.626742| -0.808298 -0.808298| 0.956743 0.956743| 164.853408 164.853408|
|
||
| 46| 165.626747 165.626747| -0.810099 -0.810099| 0.957324 0.957324| 164.851220 164.851220|
|
||
| 47| 165.626747 165.626747| -0.810099 -0.810099| 0.957324 0.957324| 164.851220 164.851220|
|
||
| 48| 165.626754 165.626754| -0.809189 -0.809189| 0.957291 0.957291| 164.852124 164.852124|
|
||
| 49| 165.626754 165.626754| -0.809189 -0.809189| 0.957291 0.957291| 164.852124 164.852124|
|
||
| 50| 165.631495 165.631495| -0.808307 -0.808307| 0.955050 0.955050| 164.859521 164.859521|
|
||
| 51| 220.978257 220.978257| -2.240993 -2.240993| 0.866135 0.866135| 219.037254 219.037254|
|
||
| 52| 220.978257 220.978257| -2.240993 -2.240993| 0.866135 0.866135| 219.037254 219.037254|
|
||
| 53| 220.978530 220.978530| -2.228556 -2.228556| 0.864694 0.864694| 219.051510 219.051510|
|
||
| 54| 220.978530 220.978530| -2.228556 -2.228556| 0.864694 0.864694| 219.051510 219.051510|
|
||
| 55| 221.048674 221.048674| -2.232702 -2.232702| 0.862833 0.862833| 219.122225 219.122225|
|
||
| 56| 222.179185 222.179185| -2.335830 -2.335830| 0.859373 0.859373| 220.171836 220.171836|
|
||
| 57| 222.179185 222.179185| -2.335830 -2.335830| 0.859373 0.859373| 220.171836 220.171836|
|
||
| 58| 222.179418 222.179418| -2.323633 -2.323633| 0.858060 0.858060| 220.185602 220.185602|
|
||
| 59| 222.179418 222.179418| -2.323633 -2.323633| 0.858060 0.858060| 220.185602 220.185602|
|
||
| 60| 222.254440 222.254440| -2.329705 -2.329705| 0.852545 0.852545| 220.268261 220.268261|
|
||
| 61| 262.257534 262.257534| -2.787534 -2.787534| 0.864362 0.864362| 259.848095 259.848095|
|
||
| 62| 263.635729 263.635729| -1.769474 -1.769474| 0.899314 0.899314| 262.044416 262.044416|
|
||
| 63| 263.936955 263.936955| -1.712424 -1.712424| 0.928512 0.928512| 262.346949 262.346949|
|
||
| 64| 263.936955 263.936955| -1.712424 -1.712424| 0.928512 0.928512| 262.346949 262.346949|
|
||
| 65| 264.103480 264.103480| -2.794707 -2.794707| 0.837528 0.837528| 261.762835 261.762835|
|
||
| 66| 265.147340 265.147340| -1.783530 -1.783530| 0.925154 0.925154| 263.497301 263.497301|
|
||
| 67| 265.147340 265.147340| -1.783530 -1.783530| 0.925154 0.925154| 263.497301 263.497301|
|
||
| 68| 266.254992 266.254992| -1.853205 -1.853205| 0.912919 0.912919| 264.563166 264.563166|
|
||
| 69| 605.825776 605.825776| -0.854929 -0.854929| 0.972109 0.972109| 604.994691 604.994691|
|
||
| 70| 615.421055 615.421055| -1.314807 -1.314807| 0.927269 0.927269| 614.201874 614.201874|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.584343 eV
|
||
UG0W0 LUMO energy: 0.525506 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109849 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028273 au
|
||
RPA@UG0W0 correlation energy: -0.028342 au
|
||
GM@UG0W0 total energy : -1.054126 au
|
||
GM@UG0W0 correlation energy: -0.054195 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.358103 | 9.744473 |
|
||
| 2 | 0.358327 | 9.750581 |
|
||
| 3 | 0.483248 | 13.149844 |
|
||
| 4 | 0.484460 | 13.182824 |
|
||
| 5 | 0.578011 | 15.728486 |
|
||
| 6 | 0.589184 | 16.032520 |
|
||
| 7 | 0.605083 | 16.465153 |
|
||
| 8 | 0.605083 | 16.465153 |
|
||
| 9 | 0.611910 | 16.650931 |
|
||
| 10 | 0.611910 | 16.650931 |
|
||
| 11 | 0.705052 | 19.185454 |
|
||
| 12 | 0.706890 | 19.235460 |
|
||
| 13 | 0.871861 | 23.724559 |
|
||
| 14 | 0.871861 | 23.724559 |
|
||
| 15 | 0.871956 | 23.727140 |
|
||
| 16 | 0.871956 | 23.727140 |
|
||
| 17 | 0.891982 | 24.272058 |
|
||
| 18 | 0.893355 | 24.309440 |
|
||
| 19 | 1.245867 | 33.901767 |
|
||
| 20 | 1.245905 | 33.902802 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.447839 0.200560 0.047911
|
||
3 -0.000000 -0.000000 0.235569 0.055493 0.017878
|
||
4 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 1.185307 1.404952 0.541385
|
||
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 -0.000000 0.000000 0.000000
|
||
9 0.540473 1.221405 0.000000 1.783942 0.727742
|
||
10 1.221405 -0.540473 -0.000000 1.783942 0.727742
|
||
11 0.000000 -0.000000 0.405621 0.164528 0.077334
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.000603 0.015119 0.000000 0.000229 0.000133
|
||
14 -0.015119 -0.000603 0.000000 0.000229 0.000133
|
||
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 0.133776 0.017896 0.010658
|
||
19 -0.000000 -0.000000 0.005704 0.000033 0.000027
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.744473 eV f = 0.0000 <S**2> = 0.2528
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698065
|
||
1B -> 2B = -0.698065
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.750581 eV f = 0.0479 <S**2> = 0.2675
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698572
|
||
1B -> 2B = 0.698572
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.149844 eV f = 0.0179 <S**2> = 0.9666
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.696949
|
||
1B -> 3B = -0.696949
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.182824 eV f = 0.0000 <S**2> = 0.9676
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.696231
|
||
1B -> 3B = 0.696231
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.728486 eV f = 0.5414 <S**2> = 0.9054
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.473695
|
||
1A -> 5A = 0.476689
|
||
1A -> 10A = 0.197180
|
||
1B -> 4B = 0.473695
|
||
1B -> 5B = 0.476689
|
||
1B -> 10B = -0.197180
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.032520 eV f = 0.0000 <S**2> = 0.8886
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.492892
|
||
1A -> 5A = -0.461077
|
||
1A -> 10A = -0.195355
|
||
1B -> 4B = 0.492892
|
||
1B -> 5B = 0.461077
|
||
1B -> 10B = -0.195355
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.465153 eV f = 0.0000 <S**2> = 1.0022
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.389482
|
||
1A -> 7A = -0.586537
|
||
1B -> 6B = 0.554449
|
||
1B -> 7B = 0.433945
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.465153 eV f = 0.0000 <S**2> = 1.0022
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.586537
|
||
1A -> 7A = 0.389482
|
||
1B -> 6B = 0.433945
|
||
1B -> 7B = -0.554449
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.650931 eV f = 0.7277 <S**2> = 0.9986
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.596214
|
||
1A -> 7A = -0.373399
|
||
1B -> 6B = -0.683496
|
||
1B -> 7B = -0.166526
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.650931 eV f = 0.7277 <S**2> = 0.9986
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.373399
|
||
1A -> 7A = 0.596214
|
||
1B -> 6B = -0.166526
|
||
1B -> 7B = 0.683496
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.185454 eV f = 0.0773 <S**2> = 0.8964
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.521188
|
||
1A -> 5A = 0.459498
|
||
1A -> 10A = 0.124150
|
||
1B -> 4B = -0.521188
|
||
1B -> 5B = 0.459498
|
||
1B -> 10B = -0.124150
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.235460 eV f = 0.0000 <S**2> = 0.8941
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.503394
|
||
1A -> 5A = -0.476475
|
||
1A -> 10A = -0.133744
|
||
1B -> 4B = -0.503394
|
||
1B -> 5B = 0.476475
|
||
1B -> 10B = -0.133744
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.724559 eV f = 0.0001 <S**2> = 1.0014
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.698856
|
||
1B -> 8B = 0.695877
|
||
1B -> 9B = -0.106222
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.724559 eV f = 0.0001 <S**2> = 1.0014
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.698856
|
||
1B -> 8B = 0.106222
|
||
1B -> 9B = 0.695877
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.727140 eV f = 0.0000 <S**2> = 0.9979
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.167393
|
||
1A -> 9A = -0.684359
|
||
1B -> 8B = -0.704177
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.727140 eV f = 0.0000 <S**2> = 0.9979
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.684359
|
||
1A -> 9A = 0.167393
|
||
1B -> 9B = -0.704177
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.272058 eV f = 0.0000 <S**2> = 1.0126
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.230563
|
||
1A -> 10A = -0.664972
|
||
1B -> 5B = -0.230563
|
||
1B -> 10B = -0.664972
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.309440 eV f = 0.0107 <S**2> = 0.9772
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.226501
|
||
1A -> 10A = 0.666347
|
||
1B -> 5B = -0.226501
|
||
1B -> 10B = -0.666347
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.901767 eV f = 0.0000 <S**2> = 1.0011
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704816
|
||
1B -> 11B = 0.704816
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.902802 eV f = 0.0000 <S**2> = 0.9993
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704740
|
||
1B -> 11B = 0.704740
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.150943
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999309852
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.531 seconds
|
||
|
||
Total CPU time for QuAcK = 18.441 seconds
|
||
|