2741 lines
198 KiB
Plaintext
2741 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000106 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.635131 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 4.3463700886
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------------------
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Nuclear repulsion energy = 0.2300770481
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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
|
||
0.2920000000 1.0000000000
|
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 1.172 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 | -0.8714858351 | -0.4464701442 | 1.000000 |
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| 2 | -0.9068659630 | -0.4250279273 | 0.045424 |
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| 3 | -0.9351815202 | -0.4569941594 | 0.059230 |
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||
| 4 | -0.9698067609 | -0.5149303050 | 0.053827 |
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||
| 5 | -0.9913328606 | -0.5646188549 | 0.033816 |
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||
| 6 | -0.9989147251 | -0.5932934854 | 0.017204 |
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||
| 7 | -1.0008829147 | -0.6074914245 | 0.008039 |
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||
| 8 | -1.0013312280 | -0.6142150864 | 0.003652 |
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||
| 9 | -1.0014281343 | -0.6173543501 | 0.001647 |
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||
| 10 | -1.0014486464 | -0.6188100675 | 0.000743 |
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||
| 11 | -1.0014529513 | -0.6194820981 | 0.000336 |
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||
| 12 | -1.0014538517 | -0.6197913640 | 0.000152 |
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||
| 13 | -1.0014540397 | -0.6199333689 | 0.000069 |
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||
| 14 | -1.0014540789 | -0.6199984703 | 0.000031 |
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||
| 15 | -1.0014540871 | -0.6200282828 | 0.000014 |
|
||
| 16 | -1.0014540888 | -0.6200419244 | 0.000007 |
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||
| 17 | -1.0014540892 | -0.6200481633 | 0.000003 |
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||
| 18 | -1.0014540892 | -0.6200510154 | 0.000001 |
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||
| 19 | -1.0014540893 | -0.6200523190 | 0.000001 |
|
||
| 20 | -1.0014540893 | -0.6200529146 | 0.000000 |
|
||
| 21 | -1.0014540893 | -0.6200531868 | 0.000000 |
|
||
| 22 | -1.0014540893 | -0.6200533111 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.4640789823 au
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One-electron a energy: -0.7320394911 au
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||
One-electron b energy: -0.7320394911 au
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||
Kinetic energy: 0.9893321923 au
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||
Kinetic a energy: 0.4946660961 au
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||
Kinetic b energy: 0.4946660961 au
|
||
Potential energy: -2.4534111746 au
|
||
Potential a energy: -1.2267055873 au
|
||
Potential b energy: -1.2267055873 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2325478449 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.2325478449 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8526011560 au
|
||
Hartree aa energy: 0.3100266556 au
|
||
Hartree ab energy: 0.2325478449 au
|
||
Hartree bb energy: 0.3100266556 au
|
||
Exchange energy: -0.6200533111 au
|
||
Exchange a energy: -0.3100266556 au
|
||
Exchange b energy: -0.3100266556 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2315311374 au
|
||
Nuclear repulsion: 0.2300770481 au
|
||
UHF energy: -1.0014540893 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.591859 eV
|
||
UHF LUMO a energy: 1.464666 eV
|
||
UHF HOMOa-LUMOa gap: 15.056526 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.591859 eV
|
||
UHF LUMO b energy: 1.464666 eV
|
||
UHF HOMOb-LUMOb gap : 15.056526 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.199577
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.959535
|
||
-------------------------------------------------
|
||
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 1.00536355 0.15740706 -0.10234679 -0.08194375 0.00000000
|
||
2 -0.00580598 0.00209381 -0.25309650 0.02308939 0.00000000
|
||
3 -0.00592539 0.03660913 2.67809788 -0.16977255 0.00000000
|
||
4 -0.00202182 0.14416381 -2.17880890 0.52424474 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.43359450
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.44901214
|
||
7 0.00063421 -0.00290783 0.04282668 0.10522573 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.56536162
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.62102233
|
||
10 -0.00227061 0.00272523 -0.14921945 -0.38289894 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.88066351
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.91197791
|
||
13 0.00222955 -0.01585699 0.10452714 0.25708251 0.00000000
|
||
14 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00100924
|
||
17 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00104513
|
||
19 0.00065235 -0.00061881 -0.02288321 -0.00036050 0.00000000
|
||
20 0.00048705 -0.00297747 -0.27816608 0.01107233 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00587174
|
||
23 0.00048705 -0.00297747 -0.27816608 0.01107233 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00608053
|
||
25 0.00104663 -0.00258202 -0.28208544 0.02509703 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.63126800
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.29234999
|
||
28 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.28231163
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.28271518
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.65371446
|
||
33 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.29276790
|
||
35 0.00090069 -0.00290752 0.06148712 0.15372405 0.00000000
|
||
36 0.04823763 -0.73891679 0.00504405 -0.00089312 0.00000000
|
||
37 -0.00444922 -0.02104073 -0.00979214 -0.36787050 0.00000000
|
||
38 -0.01445554 0.77673571 0.14103107 3.05204596 0.00000000
|
||
39 -0.00742685 -0.92542641 0.30833373 -2.05479901 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.26462345
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.27403286
|
||
42 -0.00048357 0.00414570 -0.06141915 -0.06454524 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.96381440
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.99808546
|
||
45 -0.00038934 -0.01624616 0.22803004 0.23050181 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.49602377
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.51366125
|
||
48 -0.00397560 0.00607105 -0.14690610 -0.13485875 0.00000000
|
||
49 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00190441
|
||
52 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00197212
|
||
54 0.00019049 -0.00834534 -0.00265289 -0.02382579 0.00000000
|
||
55 0.00013163 -0.07700707 -0.01928749 -0.32425112 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01039303
|
||
58 0.00013163 -0.07700707 -0.01928749 -0.32425112 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01076259
|
||
60 0.00143080 -0.07867705 -0.00943641 -0.33085375 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.38682635
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.17914528
|
||
63 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.17299400
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.17367620
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.40058102
|
||
68 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.17985174
|
||
70 -0.00029380 0.00633058 -0.09061020 -0.09348866 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.07257275 0.00000000 0.00000000 0.31405279
|
||
2 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
|
||
3 0.00000000 0.29781763 0.00000000 0.00000000 -0.84762384
|
||
4 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
|
||
5 0.44901214 0.00000000 0.03783054 0.36033174 0.00000000
|
||
6 0.43359450 0.00000000 -0.36033174 0.03783054 0.00000000
|
||
7 0.00000000 -0.44386688 0.00000000 0.00000000 0.56698231
|
||
8 -1.62102233 0.00000000 -0.13637697 -1.29897574 0.00000000
|
||
9 -1.56536162 0.00000000 1.29897574 -0.13637697 0.00000000
|
||
10 0.00000000 1.58842639 0.00000000 0.00000000 -2.06243939
|
||
11 0.91197791 0.00000000 0.08277846 0.78845580 0.00000000
|
||
12 0.88066351 0.00000000 -0.78845580 0.08277846 0.00000000
|
||
13 0.00000000 -0.96667766 0.00000000 0.00000000 1.37865316
|
||
14 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00104513 0.00000000 0.00040834 0.00388943 0.00000000
|
||
17 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
|
||
18 -0.00100924 0.00000000 -0.00388943 0.00040834 0.00000000
|
||
19 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
|
||
20 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00608053 0.00000000 -0.00229016 -0.02181350 0.00000000
|
||
23 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
||
24 0.00587174 0.00000000 0.02181350 -0.00229016 0.00000000
|
||
25 0.00000000 -0.01728515 0.00000000 0.00000000 0.05433017
|
||
26 0.65371446 0.00000000 0.05485445 0.52248263 0.00000000
|
||
27 0.28231163 0.00000000 -0.23366133 0.02453165 0.00000000
|
||
28 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
|
||
29 0.29234999 0.00000000 0.02453165 0.23366133 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.29276790 0.00000000 0.02438445 0.23225921 0.00000000
|
||
32 0.63126800 0.00000000 -0.52248263 0.05485445 0.00000000
|
||
33 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
|
||
34 0.28271518 0.00000000 -0.23225921 0.02438445 0.00000000
|
||
35 0.00000000 -0.64354857 0.00000000 0.00000000 0.81370454
|
||
36 0.00000000 0.13636703 0.00000000 0.00000000 -0.21505691
|
||
37 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
|
||
38 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
|
||
39 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
|
||
40 0.27403286 0.00000000 -0.07183822 -0.68425123 0.00000000
|
||
41 0.26462345 0.00000000 0.68425123 -0.07183822 0.00000000
|
||
42 0.00000000 0.37758497 0.00000000 0.00000000 0.68562795
|
||
43 -0.99808546 0.00000000 0.26161787 2.49188169 0.00000000
|
||
44 -0.96381440 0.00000000 -2.49188169 0.26161787 0.00000000
|
||
45 0.00000000 -1.36398617 0.00000000 0.00000000 -2.51088082
|
||
46 0.51366125 0.00000000 -0.14341938 -1.36605392 0.00000000
|
||
47 0.49602377 0.00000000 1.36605392 -0.14341938 0.00000000
|
||
48 0.00000000 0.75801034 0.00000000 0.00000000 1.57177648
|
||
49 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00197212 0.00000000 0.00022809 0.00217251 0.00000000
|
||
52 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
||
53 0.00190441 0.00000000 -0.00217251 0.00022809 0.00000000
|
||
54 0.00000000 -0.00825193 0.00000000 0.00000000 -0.00815155
|
||
55 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01076259 0.00000000 -0.00122748 -0.01169164 0.00000000
|
||
58 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
||
59 -0.01039303 0.00000000 0.01169164 -0.00122748 0.00000000
|
||
60 0.00000000 -0.05909381 0.00000000 0.00000000 -0.03366948
|
||
61 0.40058102 0.00000000 -0.10465009 -0.99678072 0.00000000
|
||
62 0.17299400 0.00000000 0.44577389 -0.04680094 0.00000000
|
||
63 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
|
||
64 0.17914528 0.00000000 -0.04680094 -0.44577389 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.17985174 0.00000000 -0.04672744 -0.44507375 0.00000000
|
||
67 0.38682635 0.00000000 0.99678072 -0.10465009 0.00000000
|
||
68 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
|
||
69 0.17367620 0.00000000 0.44507375 -0.04672744 0.00000000
|
||
70 0.00000000 0.55026160 0.00000000 0.00000000 0.98847916
|
||
11 12 13 14 15
|
||
1 -2.64180868 1.01720432 0.00000000 0.00000000 0.00000000
|
||
2 -1.22397977 0.56159135 0.00000000 0.00000000 0.00000000
|
||
3 6.19604271 -2.66689286 0.00000000 0.00000000 0.00000000
|
||
4 -0.61629437 0.43085121 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 2.02384669 0.06472020 0.22489755
|
||
6 0.00000000 0.00000000 -0.06472020 2.02384669 0.82085059
|
||
7 -0.07075161 -0.23663217 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -7.68531723 -0.24576728 -0.85464699
|
||
9 0.00000000 0.00000000 0.24576728 -7.68531723 -3.11936473
|
||
10 0.25827235 0.87724955 0.00000000 0.00000000 0.00000000
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|
||
68 0.00000000 0.00000000 -1.91471951 -0.03996009 0.00947328
|
||
69 2.18951240 0.15636998 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.28353168 -0.08367350 0.04379903
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.04823763 0.73891679 0.00504405 -0.00089312 0.00000000
|
||
2 -0.00444922 0.02104073 -0.00979214 -0.36787050 0.00000000
|
||
3 -0.01445554 -0.77673571 0.14103107 3.05204596 0.00000000
|
||
4 -0.00742685 0.92542641 0.30833373 -2.05479901 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.38080912
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01019759
|
||
7 0.00048357 0.00414570 0.06141915 0.06454524 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.38698712
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03714178
|
||
10 0.00038934 -0.01624616 -0.22803004 -0.23050181 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.71380815
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.01911489
|
||
13 0.00397560 0.00607105 0.14690610 0.13485875 0.00000000
|
||
14 0.00023438 0.00880924 -0.00199404 -0.02606331 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00274055
|
||
17 0.00023438 0.00880924 -0.00199404 -0.02606331 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007339
|
||
19 0.00019049 0.00834534 -0.00265289 -0.02382579 0.00000000
|
||
20 0.00013163 0.07700707 -0.01928749 -0.32425112 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01495620
|
||
23 0.00013163 0.07700707 -0.01928749 -0.32425112 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040051
|
||
25 0.00143080 0.07867705 -0.00943641 -0.33085375 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.55666647
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00666654
|
||
28 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.24894882
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.24993054
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.01490683
|
||
33 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00669283
|
||
35 0.00029380 0.00633058 0.09061020 0.09348866 0.00000000
|
||
36 1.00536355 -0.15740706 -0.10234679 -0.08194375 0.00000000
|
||
37 -0.00580598 -0.00209381 -0.25309650 0.02308939 0.00000000
|
||
38 -0.00592539 -0.03660913 2.67809788 -0.16977255 0.00000000
|
||
39 -0.00202182 -0.14416381 -2.17880890 0.52424474 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.62396867
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.01670910
|
||
42 -0.00063421 -0.00290783 -0.04282668 -0.10522573 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.25264989
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.06032314
|
||
45 0.00227061 0.00272523 0.14921945 0.38289894 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.26732797
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.03393746
|
||
48 -0.00222955 -0.01585699 -0.10452714 -0.25708251 0.00000000
|
||
49 0.00075569 0.00043249 -0.02452894 0.00044471 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00145236
|
||
52 0.00075569 0.00043249 -0.02452894 0.00044471 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003889
|
||
54 0.00065235 0.00061881 -0.02288321 -0.00036050 0.00000000
|
||
55 0.00048705 0.00297747 -0.27816608 0.01107233 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00844979
|
||
58 0.00048705 0.00297747 -0.27816608 0.01107233 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00022627
|
||
60 0.00104663 0.00258202 -0.28208544 0.02509703 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.90843277
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.01087923
|
||
63 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40626348
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.40684422
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.02432669
|
||
68 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.01089478
|
||
70 -0.00090069 -0.00290752 -0.06148712 -0.15372405 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.13636703 0.00000000 0.00000000 -0.21505691
|
||
2 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
|
||
3 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
|
||
4 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
|
||
5 0.01019759 0.00000000 -0.45925857 -0.51229097 0.00000000
|
||
6 0.38080912 0.00000000 -0.51229097 0.45925857 0.00000000
|
||
7 0.00000000 -0.37758497 0.00000000 0.00000000 -0.68562795
|
||
8 -0.03714178 0.00000000 1.67251147 1.86564297 0.00000000
|
||
9 -1.38698712 0.00000000 1.86564297 -1.67251147 0.00000000
|
||
10 0.00000000 1.36398617 0.00000000 0.00000000 2.51088082
|
||
11 0.01911489 0.00000000 -0.91687373 -1.02274875 0.00000000
|
||
12 0.71380815 0.00000000 -1.02274875 0.91687373 0.00000000
|
||
13 0.00000000 -0.75801034 0.00000000 0.00000000 -1.57177648
|
||
14 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00007339 0.00000000 -0.00145816 -0.00162653 0.00000000
|
||
17 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
||
18 -0.00274055 0.00000000 -0.00162653 0.00145816 0.00000000
|
||
19 0.00000000 -0.00825193 0.00000000 0.00000000 -0.00815155
|
||
20 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00040051 0.00000000 0.00784725 0.00875340 0.00000000
|
||
23 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
||
24 0.01495620 0.00000000 0.00875340 -0.00784725 0.00000000
|
||
25 0.00000000 -0.05909381 0.00000000 0.00000000 -0.03366948
|
||
26 0.01490683 0.00000000 -0.66902341 -0.74627818 0.00000000
|
||
27 0.24894882 0.00000000 -0.33374575 0.29919636 0.00000000
|
||
28 0.00000000 -0.24909236 0.00000000 0.00000000 -0.43960438
|
||
29 0.00666654 0.00000000 -0.29919636 -0.33374575 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00669283 0.00000000 -0.29872644 -0.33322156 0.00000000
|
||
32 0.55666647 0.00000000 -0.74627818 0.66902341 0.00000000
|
||
33 0.00000000 -0.24909236 0.00000000 0.00000000 -0.43960438
|
||
34 0.24993054 0.00000000 -0.33322156 0.29872644 0.00000000
|
||
35 0.00000000 -0.55026160 0.00000000 0.00000000 -0.98847916
|
||
36 0.00000000 0.07257275 0.00000000 0.00000000 0.31405279
|
||
37 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
|
||
38 0.00000000 0.29781763 0.00000000 0.00000000 -0.84762384
|
||
39 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
|
||
40 0.01670910 0.00000000 0.24184895 0.26977620 0.00000000
|
||
41 0.62396867 0.00000000 0.26977620 -0.24184895 0.00000000
|
||
42 0.00000000 0.44386688 0.00000000 0.00000000 -0.56698231
|
||
43 -0.06032314 0.00000000 -0.87185191 -0.97252810 0.00000000
|
||
44 -2.25264989 0.00000000 -0.97252810 0.87185191 0.00000000
|
||
45 0.00000000 -1.58842639 0.00000000 0.00000000 2.06243939
|
||
46 0.03393746 0.00000000 0.52919903 0.59030773 0.00000000
|
||
47 1.26732797 0.00000000 0.59030773 -0.52919903 0.00000000
|
||
48 0.00000000 0.96667766 0.00000000 0.00000000 -1.37865316
|
||
49 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00003889 0.00000000 -0.00261053 -0.00291197 0.00000000
|
||
52 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
|
||
53 0.00145236 0.00000000 -0.00291197 0.00261053 0.00000000
|
||
54 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
|
||
55 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00022627 0.00000000 0.01464088 0.01633151 0.00000000
|
||
58 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
||
59 -0.00844979 0.00000000 0.01633151 -0.01464088 0.00000000
|
||
60 0.00000000 -0.01728515 0.00000000 0.00000000 0.05433017
|
||
61 0.02432669 0.00000000 0.35068205 0.39117669 0.00000000
|
||
62 0.40626348 0.00000000 0.17493954 -0.15682978 0.00000000
|
||
63 0.00000000 0.29036500 0.00000000 0.00000000 -0.36098167
|
||
64 0.01087923 0.00000000 0.15682978 0.17493954 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01089478 0.00000000 0.15588870 0.17388978 0.00000000
|
||
67 0.90843277 0.00000000 0.39117669 -0.35068205 0.00000000
|
||
68 0.00000000 0.29036500 0.00000000 0.00000000 -0.36098167
|
||
69 0.40684422 0.00000000 0.17388978 -0.15588870 0.00000000
|
||
70 0.00000000 0.64354857 0.00000000 0.00000000 -0.81370454
|
||
11 12 13 14 15
|
||
1 -1.01509010 -2.73893374 0.00000000 0.00000000 0.00000000
|
||
2 -0.36750357 -1.26915393 0.00000000 0.00000000 0.00000000
|
||
3 2.01694125 6.34297872 0.00000000 0.00000000 0.00000000
|
||
4 -0.02547723 -0.64039554 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.57455402 0.39604934 0.08512081
|
||
6 0.00000000 0.00000000 -0.39604934 -0.57455402 -2.01531344
|
||
7 -0.22788292 0.08470943 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 2.16885572 -1.49502716 -0.32157958
|
||
9 0.00000000 0.00000000 1.49502716 2.16885572 7.61369200
|
||
10 0.83845451 -0.31830603 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.33274016 0.22936315 0.06013038
|
||
12 0.00000000 0.00000000 -0.22936315 -0.33274016 -1.42364192
|
||
13 -0.31332832 0.15914192 0.00000000 0.00000000 0.00000000
|
||
14 -0.01662341 -0.05767830 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.02594359 -0.01788333 0.00013353
|
||
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|
||
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|
||
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||
20 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
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|
||
23 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.11798790 -0.17116662 0.02626601
|
||
25 -0.23682666 -0.97806003 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.85044919 0.58622832 0.12560732
|
||
27 0.00000000 0.00000000 -0.26216927 -0.38033244 -1.32995456
|
||
28 -0.14814743 0.05200655 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.38033244 0.26216927 0.05617330
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.38389391 0.26462425 0.05618172
|
||
32 0.00000000 0.00000000 -0.58622832 -0.85044919 -2.97386881
|
||
33 -0.14814743 0.05200655 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.26462425 -0.38389391 -1.33015392
|
||
35 -0.33232999 0.12025493 0.00000000 0.00000000 0.00000000
|
||
36 -2.64180868 1.01720432 0.00000000 0.00000000 0.00000000
|
||
37 -1.22397977 0.56159135 0.00000000 0.00000000 0.00000000
|
||
38 6.19604271 -2.66689286 0.00000000 0.00000000 0.00000000
|
||
39 -0.61629437 0.43085121 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -1.66717230 1.14920871 -0.03591598
|
||
41 0.00000000 0.00000000 -1.14920871 -1.66717230 0.85034384
|
||
42 0.07075161 0.23663217 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.33088864 -4.36398345 0.13648652
|
||
44 0.00000000 0.00000000 4.36398345 6.33088864 -3.23144383
|
||
45 -0.25827235 -0.87724955 0.00000000 0.00000000 0.00000000
|
||
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|
||
47 0.00000000 0.00000000 -0.81630375 -1.18422267 0.68786210
|
||
48 0.03963832 0.32155331 0.00000000 0.00000000 0.00000000
|
||
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|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01328667 0.00915871 0.00194120
|
||
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|
||
53 0.00000000 0.00000000 -0.00915871 -0.01328667 -0.04595969
|
||
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|
||
55 -0.89207184 0.35120710 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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|
||
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|
||
59 0.00000000 0.00000000 0.06144272 0.08913577 0.32149101
|
||
60 -0.86709451 0.47092761 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.46404497 1.69850587 -0.05295669
|
||
62 0.00000000 0.00000000 -0.75959492 -1.10195441 0.56071562
|
||
63 0.04832021 0.15259946 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.10195441 0.75959492 -0.02368295
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.10378321 0.76085553 -0.02351932
|
||
67 0.00000000 0.00000000 -1.69850587 -2.46404497 1.25379824
|
||
68 0.04832021 0.15259946 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.76085553 -1.10378321 0.55684148
|
||
70 0.10608417 0.34362437 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.44009675 0.16667639 0.20765537 0.00000000
|
||
2 0.00000000 0.10715930 0.01997133 0.11474018 0.00000000
|
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|
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|
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6 -0.08512081 0.00000000 0.00000000 0.00000000 -0.69755837
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|
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8 7.61369200 0.00000000 0.00000000 0.00000000 0.12672121
|
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9 0.32157958 0.00000000 0.00000000 0.00000000 2.64592708
|
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10 0.00000000 0.02916883 6.64204352 -5.80624290 0.00000000
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11 -1.42364192 0.00000000 0.00000000 0.00000000 -0.02593974
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14 0.00000000 0.03641110 0.04998479 0.03040250 0.00000000
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|
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17 0.00000000 0.03641110 0.04998479 0.03040250 0.00000000
|
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18 -0.00013353 0.00000000 0.00000000 0.00000000 -0.09663107
|
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20 0.00000000 -0.06694938 -0.23210750 -0.06838371 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.02626601 0.00000000 0.00000000 0.00000000 0.03173328
|
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23 0.00000000 -0.06694938 -0.23210750 -0.06838371 0.00000000
|
||
24 0.00110940 0.00000000 0.00000000 0.00000000 0.66258787
|
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25 0.00000000 0.36435165 0.66605173 0.45133412 0.00000000
|
||
26 -2.97386881 0.00000000 0.00000000 0.00000000 -0.04928531
|
||
27 -0.05617330 0.00000000 0.00000000 0.00000000 -0.46021525
|
||
28 0.00000000 -0.04308461 -1.16206822 1.00164858 0.00000000
|
||
29 -1.32995456 0.00000000 0.00000000 0.00000000 -0.02204106
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.33015392 0.00000000 0.00000000 0.00000000 -0.02178264
|
||
32 -0.12560732 0.00000000 0.00000000 0.00000000 -1.02907259
|
||
33 0.00000000 -0.04308461 -1.16206822 1.00164858 0.00000000
|
||
34 -0.05618172 0.00000000 0.00000000 0.00000000 -0.45481947
|
||
35 0.00000000 -0.06046925 -2.58977786 2.24189723 0.00000000
|
||
36 0.00000000 0.13986813 0.39274415 0.11756232 0.00000000
|
||
37 0.00000000 -0.01224754 0.09791695 0.06426530 0.00000000
|
||
38 0.00000000 -0.13612544 -0.74504748 -0.51983689 0.00000000
|
||
39 0.00000000 -0.23053276 0.33206461 0.02583025 0.00000000
|
||
40 0.85034384 0.00000000 0.00000000 0.00000000 -0.01414939
|
||
41 0.03591598 0.00000000 0.00000000 0.00000000 -0.29543803
|
||
42 0.00000000 2.06237817 -0.53966409 -0.88828415 0.00000000
|
||
43 -3.23144383 0.00000000 0.00000000 0.00000000 0.05406090
|
||
44 -0.13648652 0.00000000 0.00000000 0.00000000 1.12878648
|
||
45 0.00000000 -7.81896545 2.14185917 3.40065828 0.00000000
|
||
46 0.68786210 0.00000000 0.00000000 0.00000000 -0.01133511
|
||
47 0.02905324 0.00000000 0.00000000 0.00000000 -0.23667612
|
||
48 0.00000000 1.67269950 -0.65960425 -0.55416111 0.00000000
|
||
49 0.00000000 0.04311982 0.04019655 0.03516934 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.04595969 0.00000000 0.00000000 0.00000000 0.00522359
|
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52 -0.00250205 0.13975421 0.00000000 0.00000000 -0.41610785
|
||
53 0.00000000 0.00000000 0.70332460 -0.08729924 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.87410744
|
||
55 -0.00124833 0.06972656 0.00000000 0.00000000 0.33317117
|
||
56 0.08051329 0.00144145 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.04490022 -0.36173771 0.00000000
|
||
58 0.00124833 -0.06972656 0.00000000 0.00000000 0.33317117
|
||
59 0.00000000 0.00000000 -0.36173771 0.04490022 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.47030043
|
||
61 0.00000000 0.00000000 0.01247132 0.10047498 0.00000000
|
||
62 0.00000000 0.00000000 0.04493378 -0.00557735 0.00000000
|
||
63 0.00002720 -0.00151934 0.00000000 0.00000000 0.19054882
|
||
64 0.00000000 0.00000000 0.00557735 0.04493378 0.00000000
|
||
65 -0.00175439 -0.00003141 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00805800 0.06491915 0.00000000
|
||
67 0.00000000 0.00000000 0.10047498 -0.01247132 0.00000000
|
||
68 -0.00002720 0.00151934 0.00000000 0.00000000 0.19054882
|
||
69 0.00000000 0.00000000 0.06491915 -0.00805800 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.59049655
|
||
61 62 63 64 65
|
||
1 0.42552566 -0.56290388 -0.00000000 0.00000000 14.72247539
|
||
2 -0.20071648 0.15290911 0.00000000 0.00000000 -3.24122922
|
||
3 -0.16150974 0.40194226 0.00000000 0.00000000 -9.83763555
|
||
4 -0.17319698 0.11566252 0.00000000 0.00000000 -3.86465608
|
||
5 0.00000000 0.00000000 -0.07129302 0.34690329 0.00000000
|
||
6 0.00000000 0.00000000 -0.34690329 -0.07129302 0.00000000
|
||
7 -0.31857156 0.81528971 0.00000000 0.00000000 -0.01864510
|
||
8 0.00000000 0.00000000 0.49793553 -2.42289471 0.00000000
|
||
9 0.00000000 0.00000000 2.42289471 0.49793553 0.00000000
|
||
10 1.95214836 -5.45268759 0.00000000 0.00000000 -0.01433047
|
||
11 0.00000000 0.00000000 -0.03123910 0.15200574 0.00000000
|
||
12 0.00000000 0.00000000 -0.15200574 -0.03123910 0.00000000
|
||
13 -0.10862264 0.40225247 0.00000000 0.00000000 -0.03212962
|
||
14 0.02171872 0.04008578 0.00000000 0.00000000 -0.62281991
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00441161 0.02146635 0.00000000
|
||
17 0.02171872 0.04008578 0.00000000 0.00000000 -0.62281991
|
||
18 0.00000000 0.00000000 -0.02146635 -0.00441161 0.00000000
|
||
19 -0.01705187 -0.06348717 0.00000000 0.00000000 -0.56863826
|
||
20 -0.00829094 -0.07386257 0.00000000 0.00000000 0.99793877
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00472904 -0.02301092 0.00000000
|
||
23 -0.00829094 -0.07386257 0.00000000 0.00000000 0.99793877
|
||
24 0.00000000 0.00000000 0.02301092 0.00472904 0.00000000
|
||
25 0.06651916 -0.00604558 0.00000000 0.00000000 0.95093901
|
||
26 0.00000000 0.00000000 -0.28390898 1.38146713 0.00000000
|
||
27 0.00000000 0.00000000 -0.61781088 -0.12696796 0.00000000
|
||
28 -0.49004270 1.35421033 0.00000000 0.00000000 0.01897260
|
||
29 0.00000000 0.00000000 -0.12696796 0.61781088 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.12483585 0.60743631 0.00000000
|
||
32 0.00000000 0.00000000 -1.38146713 -0.28390898 0.00000000
|
||
33 -0.49004270 1.35421033 0.00000000 0.00000000 0.01897260
|
||
34 0.00000000 0.00000000 -0.60743631 -0.12483585 0.00000000
|
||
35 -1.06574402 3.06240780 0.00000000 0.00000000 0.02547088
|
||
36 14.10840804 4.30997587 0.00000000 0.00000000 0.16247530
|
||
37 -3.13045689 -0.89996372 0.00000000 0.00000000 -0.12663150
|
||
38 -9.43820161 -2.91577655 0.00000000 0.00000000 0.01372656
|
||
39 -3.70504130 -1.11264589 0.00000000 0.00000000 -0.10993431
|
||
40 0.00000000 0.00000000 -0.26637538 1.29615071 0.00000000
|
||
41 0.00000000 0.00000000 -1.29615071 -0.26637538 0.00000000
|
||
42 0.38227155 -1.04700195 0.00000000 0.00000000 0.02149995
|
||
43 0.00000000 0.00000000 1.75512067 -8.54020716 0.00000000
|
||
44 0.00000000 0.00000000 8.54020716 1.75512067 0.00000000
|
||
45 -2.33789493 6.79218992 0.00000000 0.00000000 0.01811856
|
||
46 0.00000000 0.00000000 -0.12987066 0.63193511 0.00000000
|
||
47 0.00000000 0.00000000 -0.63193511 -0.12987066 0.00000000
|
||
48 0.21005695 -0.50831987 0.00000000 0.00000000 -0.03491408
|
||
49 -0.59743961 -0.17534593 0.00000000 0.00000000 0.03471750
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000508 -0.00002470 0.00000000
|
||
52 -0.59743961 -0.17534593 0.00000000 0.00000000 0.03471750
|
||
53 0.00000000 0.00000000 0.00002470 0.00000508 0.00000000
|
||
54 -0.51689167 -0.23582363 0.00000000 0.00000000 -0.03226408
|
||
55 0.97226686 0.27554013 0.00000000 0.00000000 -0.03463219
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00029344 0.00142785 0.00000000
|
||
58 0.97226686 0.27554013 0.00000000 0.00000000 -0.03463219
|
||
59 0.00000000 0.00000000 -0.00142785 -0.00029344 0.00000000
|
||
60 0.91164187 0.30320274 0.00000000 0.00000000 0.05605644
|
||
61 0.00000000 0.00000000 -0.98368564 4.78649658 0.00000000
|
||
62 0.00000000 0.00000000 -2.14058634 -0.43991759 0.00000000
|
||
63 0.56444370 -1.68793926 0.00000000 0.00000000 0.00029071
|
||
64 0.00000000 0.00000000 -0.43991759 2.14058634 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.43963865 2.13922906 0.00000000
|
||
67 0.00000000 0.00000000 -4.78649658 -0.98368564 -0.00000000
|
||
68 0.56444370 -1.68793926 0.00000000 0.00000000 0.00029071
|
||
69 0.00000000 0.00000000 -2.13922906 -0.43963865 0.00000000
|
||
70 1.28582891 -3.78933673 0.00000000 0.00000000 -0.03815418
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.21812854 -53.50341503 -55.47668085
|
||
2 0.00000000 0.00000000 -0.09300232 25.93940700 26.77385799
|
||
3 0.00000000 0.00000000 -0.21614117 31.51106522 32.95815972
|
||
4 0.00000000 0.00000000 0.08722663 15.10446463 15.45092606
|
||
5 0.08054821 -1.32942362 0.00000000 0.00000000 0.00000000
|
||
6 -1.32942362 -0.08054821 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.29305080 0.07087122 0.00888307
|
||
8 -0.52969007 8.74237305 0.00000000 0.00000000 0.00000000
|
||
9 8.74237305 0.52969007 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.81636650 -0.22312011 -0.06576590
|
||
11 0.04023529 -0.66407115 0.00000000 0.00000000 0.00000000
|
||
12 -0.66407115 -0.04023529 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.73543630 0.00550123 0.06586533
|
||
14 0.00000000 0.00000000 0.02074192 -3.46269697 -3.57245266
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00084587 0.01396077 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02074192 -3.46269697 -3.57245266
|
||
18 0.01396077 0.00084587 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00569756 -3.46250508 -3.60240128
|
||
20 0.00000000 0.00000000 0.01275174 -3.22775837 -3.42611741
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00081581 -0.01346473 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01275174 -3.22775837 -3.42611741
|
||
24 -0.01346473 -0.00081581 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.06041859 -3.27461215 -3.33204331
|
||
26 0.29613878 -4.88768019 0.00000000 0.00000000 0.00000000
|
||
27 -2.18583703 -0.13243729 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.91471951 0.03996009 0.00947328
|
||
29 0.13243729 -2.18583703 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.13275441 -2.19107106 0.00000000 0.00000000 0.00000000
|
||
32 -4.88768019 -0.29613878 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.91471951 0.03996009 0.00947328
|
||
34 -2.19107106 -0.13275441 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.28353168 0.08367350 0.04379903
|
||
36 0.00000000 0.00000000 -0.24954280 -54.71479214 54.27873891
|
||
37 0.00000000 0.00000000 0.11058107 26.52465486 -26.19376623
|
||
38 0.00000000 0.00000000 0.23355444 32.23153362 -32.25323589
|
||
39 0.00000000 0.00000000 -0.07863092 15.44165063 -15.11266890
|
||
40 -0.02694915 0.44478757 0.00000000 0.00000000 0.00000000
|
||
41 0.44478757 0.02694915 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.12014742 -0.07111269 0.00733845
|
||
43 0.16890513 -2.78772769 0.00000000 0.00000000 0.00000000
|
||
44 -2.78772769 -0.16890513 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.64391408 0.22482682 -0.06085221
|
||
46 -0.01447850 0.23896331 0.00000000 0.00000000 0.00000000
|
||
47 0.23896331 0.01447850 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.64883888 -0.00697482 0.06573166
|
||
49 0.00000000 0.00000000 -0.01917907 -3.54091170 3.49514734
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00150658 0.02486566 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01917907 -3.54091170 3.49514734
|
||
53 0.02486566 0.00150658 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.01784326 -3.54136084 3.52507844
|
||
55 0.00000000 0.00000000 -0.01867606 -3.30293812 3.35415929
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00159820 -0.02637778 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01867606 -3.30293812 3.35415929
|
||
59 -0.02637778 -0.00159820 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.05913048 -3.34772344 3.25908089
|
||
61 -0.09301277 1.53514743 0.00000000 0.00000000 0.00000000
|
||
62 0.68653880 0.04159658 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170
|
||
64 -0.04159658 0.68653880 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.04229388 0.69804758 0.00000000 0.00000000 0.00000000
|
||
67 1.53514743 0.09301277 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170
|
||
69 0.69804758 0.04229388 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.62665177 -0.08478830 0.04194172
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49949163
|
||
2 0.05382550
|
||
3 0.25239122
|
||
4 0.35219241
|
||
5 0.45160312
|
||
6 0.45160312
|
||
7 0.46831534
|
||
8 0.57890535
|
||
9 0.57890535
|
||
10 0.78947633
|
||
11 1.12034444
|
||
12 1.23807611
|
||
13 1.81223015
|
||
14 1.81223015
|
||
15 1.89138521
|
||
16 1.89138521
|
||
17 1.89268541
|
||
18 1.93843925
|
||
19 2.01634765
|
||
20 2.03298696
|
||
21 2.03298696
|
||
22 2.06619429
|
||
23 2.06619429
|
||
24 2.11376006
|
||
25 2.11376006
|
||
26 2.21034590
|
||
27 2.21034590
|
||
28 2.63761967
|
||
29 3.09084108
|
||
30 3.16248867
|
||
31 4.42005277
|
||
32 4.43114653
|
||
33 4.43114653
|
||
34 4.49720545
|
||
35 4.49720545
|
||
36 4.68927684
|
||
37 6.05423248
|
||
38 6.05423248
|
||
39 6.05426994
|
||
40 6.05426994
|
||
41 6.05560165
|
||
42 6.05632344
|
||
43 6.05632344
|
||
44 6.08550673
|
||
45 6.08550673
|
||
46 6.08556479
|
||
47 6.08556479
|
||
48 6.09097054
|
||
49 6.09097054
|
||
50 6.13645310
|
||
51 8.04934922
|
||
52 8.08911191
|
||
53 8.08911191
|
||
54 8.11893995
|
||
55 8.11893995
|
||
56 8.16407553
|
||
57 8.16407553
|
||
58 8.21611718
|
||
59 8.21611718
|
||
60 8.52296345
|
||
61 9.65776622
|
||
62 9.66316166
|
||
63 9.70013534
|
||
64 9.70013534
|
||
65 9.71909673
|
||
66 9.75100995
|
||
67 9.75100995
|
||
68 9.88808752
|
||
69 22.32838755
|
||
70 22.86006697
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49949163
|
||
2 0.05382550
|
||
3 0.25239122
|
||
4 0.35219241
|
||
5 0.45160312
|
||
6 0.45160312
|
||
7 0.46831534
|
||
8 0.57890535
|
||
9 0.57890535
|
||
10 0.78947633
|
||
11 1.12034444
|
||
12 1.23807611
|
||
13 1.81223015
|
||
14 1.81223015
|
||
15 1.89138521
|
||
16 1.89138521
|
||
17 1.89268541
|
||
18 1.93843925
|
||
19 2.01634765
|
||
20 2.03298696
|
||
21 2.03298696
|
||
22 2.06619429
|
||
23 2.06619429
|
||
24 2.11376006
|
||
25 2.11376006
|
||
26 2.21034590
|
||
27 2.21034590
|
||
28 2.63761967
|
||
29 3.09084108
|
||
30 3.16248867
|
||
31 4.42005277
|
||
32 4.43114653
|
||
33 4.43114653
|
||
34 4.49720545
|
||
35 4.49720545
|
||
36 4.68927684
|
||
37 6.05423248
|
||
38 6.05423248
|
||
39 6.05426994
|
||
40 6.05426994
|
||
41 6.05560165
|
||
42 6.05632344
|
||
43 6.05632344
|
||
44 6.08550673
|
||
45 6.08550673
|
||
46 6.08556479
|
||
47 6.08556479
|
||
48 6.09097054
|
||
49 6.09097054
|
||
50 6.13645310
|
||
51 8.04934922
|
||
52 8.08911191
|
||
53 8.08911191
|
||
54 8.11893995
|
||
55 8.11893995
|
||
56 8.16407553
|
||
57 8.16407553
|
||
58 8.21611718
|
||
59 8.21611718
|
||
60 8.52296345
|
||
61 9.65776622
|
||
62 9.66316166
|
||
63 9.70013534
|
||
64 9.70013534
|
||
65 9.71909673
|
||
66 9.75100995
|
||
67 9.75100995
|
||
68 9.88808752
|
||
69 22.32838755
|
||
70 22.86006697
|
||
|
||
Total CPU time for UHF = 1.934 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.876 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 | 0.558925 | 15.209123 |
|
||
| 2 | 0.567175 | 15.433611 |
|
||
| 3 | 0.788833 | 21.465231 |
|
||
| 4 | 0.798544 | 21.729477 |
|
||
| 5 | 0.853948 | 23.237104 |
|
||
| 6 | 0.858383 | 23.357793 |
|
||
| 7 | 0.980356 | 26.676858 |
|
||
| 8 | 0.980356 | 26.676858 |
|
||
| 9 | 0.997186 | 27.134806 |
|
||
| 10 | 1.005888 | 27.371600 |
|
||
| 11 | 1.005888 | 27.371600 |
|
||
| 12 | 1.024134 | 27.868100 |
|
||
| 13 | 1.098602 | 29.894487 |
|
||
| 14 | 1.098602 | 29.894487 |
|
||
| 15 | 1.104622 | 30.058289 |
|
||
| 16 | 1.104622 | 30.058289 |
|
||
| 17 | 1.313578 | 35.744284 |
|
||
| 18 | 1.318812 | 35.886710 |
|
||
| 19 | 1.675178 | 45.583910 |
|
||
| 20 | 1.685981 | 45.877876 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.591859 -13.591859| 0.097013 0.097013| 0.958502 0.958502| -13.498872 -13.498872|
|
||
| 2| 1.464666 1.464666| -0.854419 -0.854419| 0.978018 0.978018| 0.629029 0.629029|
|
||
| 3| 6.867915 6.867915| -0.170472 -0.170472| 0.993135 0.993135| 6.698613 6.698613|
|
||
| 4| 9.583644 9.583644| -0.963213 -0.963213| 0.967899 0.967899| 8.651350 8.651350|
|
||
| 5| 12.288747 12.288747| -0.406158 -0.406158| 0.985819 0.985819| 11.888349 11.888349|
|
||
| 6| 12.288747 12.288747| -0.406158 -0.406158| 0.985819 0.985819| 11.888349 11.888349|
|
||
| 7| 12.743509 12.743509| -0.693079 -0.693079| 0.964006 0.964006| 12.075377 12.075377|
|
||
| 8| 15.752817 15.752817| -0.621990 -0.621990| 0.974463 0.974463| 15.146711 15.146711|
|
||
| 9| 15.752817 15.752817| -0.621990 -0.621990| 0.974463 0.974463| 15.146711 15.146711|
|
||
| 10| 21.482745 21.482745| -0.775627 -0.775627| 0.936370 0.936370| 20.756471 20.756471|
|
||
| 11| 30.486125 30.486125| -0.904347 -0.904347| 0.380395 0.380395| 30.142116 30.142116|
|
||
| 12| 33.689767 33.689767| -0.995767 -0.995767| 0.466918 0.466918| 33.224826 33.224826|
|
||
| 13| 49.313294 49.313294| -0.811910 -0.811910| 0.868802 0.868802| 48.607905 48.607905|
|
||
| 14| 49.313294 49.313294| -0.811910 -0.811910| 0.868802 0.868802| 48.607905 48.607905|
|
||
| 15| 51.467213 51.467213| -0.976681 -0.976681| 0.373049 0.373049| 51.102863 51.102863|
|
||
| 16| 51.467213 51.467213| -0.976681 -0.976681| 0.373049 0.373049| 51.102863 51.102863|
|
||
| 17| 51.502593 51.502593| -0.701800 -0.701800| 0.849916 0.849916| 50.906122 50.906122|
|
||
| 18| 52.747619 52.747619| -0.764032 -0.764032| 0.817107 0.817107| 52.123323 52.123323|
|
||
| 19| 54.867614 54.867614| -0.921794 -0.921794| 0.715579 0.715579| 54.207998 54.207998|
|
||
| 20| 55.320393 55.320393| -0.451186 -0.451186| 0.888100 0.888100| 54.919694 54.919694|
|
||
| 21| 55.320393 55.320393| -0.451186 -0.451186| 0.888100 0.888100| 54.919694 54.919694|
|
||
| 22| 56.224010 56.224010| -0.633155 -0.633155| 0.947996 0.947996| 55.623782 55.623782|
|
||
| 23| 56.224010 56.224010| -0.633155 -0.633155| 0.947996 0.947996| 55.623782 55.623782|
|
||
| 24| 57.518341 57.518341| -0.734920 -0.734920| 0.943205 0.943205| 56.825160 56.825160|
|
||
| 25| 57.518341 57.518341| -0.734920 -0.734920| 0.943205 0.943205| 56.825160 56.825160|
|
||
| 26| 60.146576 60.146576| -1.090141 -1.090141| 0.688510 0.688510| 59.396003 59.396003|
|
||
| 27| 60.146576 60.146576| -1.090141 -1.090141| 0.688510 0.688510| 59.396003 59.396003|
|
||
| 28| 71.773287 71.773287| -0.887277 -0.887277| 0.513697 0.513697| 71.317496 71.317496|
|
||
| 29| 84.106070 84.106070| 0.065134 0.065134| 0.687988 0.687988| 84.150881 84.150881|
|
||
| 30| 86.055700 86.055700| -0.185019 -0.185019| 0.604906 0.604906| 85.943781 85.943781|
|
||
| 31| 120.275762 120.275762| -0.311215 -0.311215| 0.289851 0.289851| 120.185556 120.185556|
|
||
| 32| 120.577639 120.577639| -0.699808 -0.699808| 0.758024 0.758024| 120.047168 120.047168|
|
||
| 33| 120.577639 120.577639| -0.699808 -0.699808| 0.758024 0.758024| 120.047168 120.047168|
|
||
| 34| 122.375194 122.375194| -0.818447 -0.818447| 0.790672 0.790672| 121.728071 121.728071|
|
||
| 35| 122.375194 122.375194| -0.818447 -0.818447| 0.790672 0.790672| 121.728071 121.728071|
|
||
| 36| 127.601722 127.601722| -1.039009 -1.039009| 0.899735 0.899735| 126.666889 126.666889|
|
||
| 37| 164.744057 164.744057| -0.888079 -0.888079| 0.952644 0.952644| 163.898033 163.898033|
|
||
| 38| 164.744057 164.744057| -0.888079 -0.888079| 0.952644 0.952644| 163.898033 163.898033|
|
||
| 39| 164.745077 164.745077| -0.890051 -0.890051| 0.953147 0.953147| 163.896727 163.896727|
|
||
| 40| 164.745077 164.745077| -0.890051 -0.890051| 0.953147 0.953147| 163.896727 163.896727|
|
||
| 41| 164.781314 164.781314| -0.783428 -0.783428| 0.942693 0.942693| 164.042782 164.042782|
|
||
| 42| 164.800955 164.800955| -0.857223 -0.857223| 0.949861 0.949861| 163.986712 163.986712|
|
||
| 43| 164.800955 164.800955| -0.857223 -0.857223| 0.949861 0.949861| 163.986712 163.986712|
|
||
| 44| 165.595073 165.595073| -0.926172 -0.926172| 0.950592 0.950592| 164.714661 164.714661|
|
||
| 45| 165.595073 165.595073| -0.926172 -0.926172| 0.950592 0.950592| 164.714661 164.714661|
|
||
| 46| 165.596653 165.596653| -0.927760 -0.927760| 0.951099 0.951099| 164.714261 164.714261|
|
||
| 47| 165.596653 165.596653| -0.927760 -0.927760| 0.951099 0.951099| 164.714261 164.714261|
|
||
| 48| 165.743751 165.743751| -0.905408 -0.905408| 0.901169 0.901169| 164.927825 164.927825|
|
||
| 49| 165.743751 165.743751| -0.905408 -0.905408| 0.901169 0.901169| 164.927825 164.927825|
|
||
| 50| 166.981394 166.981394| -0.955482 -0.955482| 0.939015 0.939015| 166.084182 166.084182|
|
||
| 51| 219.033949 219.033949| -1.752499 -1.752499| 0.851598 0.851598| 217.541524 217.541524|
|
||
| 52| 220.115947 220.115947| -2.128382 -2.128382| 0.832357 0.832357| 218.344372 218.344372|
|
||
| 53| 220.115947 220.115947| -2.128382 -2.128382| 0.832357 0.832357| 218.344372 218.344372|
|
||
| 54| 220.927609 220.927609| -2.323709 -2.323709| 0.865759 0.865759| 218.915837 218.915837|
|
||
| 55| 220.927609 220.927609| -2.323709 -2.323709| 0.865759 0.865759| 218.915837 218.915837|
|
||
| 56| 222.155811 222.155811| -2.424242 -2.424242| 0.858518 0.858518| 220.074556 220.074556|
|
||
| 57| 222.155811 222.155811| -2.424242 -2.424242| 0.858518 0.858518| 220.074556 220.074556|
|
||
| 58| 223.571936 223.571936| -2.592660 -2.592660| 0.827920 0.827920| 221.425421 221.425421|
|
||
| 59| 223.571936 223.571936| -2.592660 -2.592660| 0.827920 0.827920| 221.425421 221.425421|
|
||
| 60| 231.921649 231.921649| 0.147767 0.147767| 0.071708 0.071708| 231.932245 231.932245|
|
||
| 61| 262.801205 262.801205| -2.760970 -2.760970| 0.792087 0.792087| 260.614277 260.614277|
|
||
| 62| 262.948022 262.948022| -1.771505 -1.771505| 0.871079 0.871079| 261.404900 261.404900|
|
||
| 63| 263.954127 263.954127| -1.826383 -1.826383| 0.895493 0.895493| 262.318614 262.318614|
|
||
| 64| 263.954127 263.954127| -1.826383 -1.826383| 0.895493 0.895493| 262.318614 262.318614|
|
||
| 65| 264.470093 264.470093| -3.151310 -3.151310| 0.661566 0.661566| 262.385294 262.385294|
|
||
| 66| 265.338496 265.338496| -1.931469 -1.931469| 0.837137 0.837137| 263.721592 263.721592|
|
||
| 67| 265.338496 265.338496| -1.931469 -1.931469| 0.837137 0.837137| 263.721592 263.721592|
|
||
| 68| 269.068567 269.068567| -2.158912 -2.158912| 0.862324 0.862324| 267.206885 267.206885|
|
||
| 69| 607.586373 607.586373| -0.895048 -0.895048| 0.971335 0.971335| 606.716981 606.716981|
|
||
| 70| 622.054107 622.054107| -3.302905 -3.302905| 0.347245 0.347245| 620.907188 620.907188|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.498872 eV
|
||
UG0W0 LUMO energy: 0.629029 eV
|
||
UG0W0 HOMO-LUMO gap : 14.127901 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.030748 au
|
||
RPA@UG0W0 correlation energy: -0.029294 au
|
||
GM@UG0W0 total energy : -1.057188 au
|
||
GM@UG0W0 correlation energy: -0.055733 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.298058 | 8.110581 |
|
||
| 2 | 0.308378 | 8.391394 |
|
||
| 3 | 0.474089 | 12.900623 |
|
||
| 4 | 0.487072 | 13.253907 |
|
||
| 5 | 0.584280 | 15.899082 |
|
||
| 6 | 0.584280 | 15.899082 |
|
||
| 7 | 0.608128 | 16.548012 |
|
||
| 8 | 0.610909 | 16.623678 |
|
||
| 9 | 0.610909 | 16.623678 |
|
||
| 10 | 0.614677 | 16.726218 |
|
||
| 11 | 0.628466 | 17.101429 |
|
||
| 12 | 0.648591 | 17.649074 |
|
||
| 13 | 0.816108 | 22.207442 |
|
||
| 14 | 0.816108 | 22.207442 |
|
||
| 15 | 0.821583 | 22.356419 |
|
||
| 16 | 0.821583 | 22.356419 |
|
||
| 17 | 0.982844 | 26.744560 |
|
||
| 18 | 0.991309 | 26.974880 |
|
||
| 19 | 1.252301 | 34.076837 |
|
||
| 20 | 1.256604 | 34.193930 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.908489 0.825353 0.169680
|
||
3 -0.000000 -0.000000 -0.506319 0.256359 0.081025
|
||
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
6 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
7 0.000000 -0.000000 0.671192 0.450498 0.182640
|
||
8 0.911053 -0.978194 -0.000000 1.786881 0.727748
|
||
9 0.978194 0.911053 0.000000 1.786881 0.727748
|
||
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
11 -0.000000 0.000000 -0.636275 0.404845 0.169621
|
||
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 0.028487 0.104921 0.000000 0.011820 0.006431
|
||
14 -0.104921 0.028487 -0.000000 0.011820 0.006431
|
||
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 0.254405 0.064722 0.042773
|
||
19 0.000000 0.000000 -0.026874 0.000722 0.000603
|
||
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.110581 eV f = 0.0000 <S**2> = 0.2091
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698092
|
||
1B -> 2B = 0.698092
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.391394 eV f = 0.1697 <S**2> = 0.1749
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697382
|
||
1B -> 2B = 0.697382
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.900623 eV f = 0.0810 <S**2> = 1.0531
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.695154
|
||
1B -> 3B = 0.695154
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.253907 eV f = 0.0000 <S**2> = 1.0005
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.703255
|
||
1B -> 3B = -0.703255
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.899082 eV f = 0.0000 <S**2> = 1.1019
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.681670
|
||
1A -> 8A = 0.148181
|
||
1B -> 5B = -0.445295
|
||
1B -> 6B = 0.519464
|
||
1B -> 9B = -0.174636
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.899082 eV f = 0.0000 <S**2> = 1.1019
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.681670
|
||
1A -> 9A = 0.148181
|
||
1B -> 5B = -0.519464
|
||
1B -> 6B = -0.445295
|
||
1B -> 8B = -0.174636
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.548012 eV f = 0.1826 <S**2> = 1.0453
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.106604
|
||
1A -> 3A = -0.113594
|
||
1A -> 4A = 0.497514
|
||
1A -> 7A = -0.472229
|
||
1B -> 2B = 0.106604
|
||
1B -> 3B = 0.113594
|
||
1B -> 4B = -0.497514
|
||
1B -> 7B = 0.472229
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.623678 eV f = 0.7277 <S**2> = 0.9156
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.674607
|
||
1A -> 8A = 0.168068
|
||
1A -> 9A = 0.126516
|
||
1B -> 5B = 0.472903
|
||
1B -> 6B = -0.481254
|
||
1B -> 9B = 0.209512
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.623678 eV f = 0.7277 <S**2> = 0.9156
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.674607
|
||
1A -> 8A = -0.126516
|
||
1A -> 9A = 0.168068
|
||
1B -> 5B = 0.481254
|
||
1B -> 6B = 0.472903
|
||
1B -> 8B = 0.209512
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.726218 eV f = 0.0000 <S**2> = 0.9262
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.689097
|
||
1A -> 7A = -0.124477
|
||
1B -> 4B = 0.689097
|
||
1B -> 7B = -0.124477
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.101429 eV f = 0.1696 <S**2> = 0.9153
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.492852
|
||
1A -> 7A = 0.494791
|
||
1A -> 10A = -0.103051
|
||
1B -> 4B = -0.492852
|
||
1B -> 7B = -0.494791
|
||
1B -> 10B = 0.103051
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.649074 eV f = 0.0000 <S**2> = 0.7816
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.127059
|
||
1A -> 7A = 0.680825
|
||
1A -> 10A = -0.125638
|
||
1B -> 4B = 0.127059
|
||
1B -> 7B = 0.680825
|
||
1B -> 10B = -0.125638
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.207442 eV f = 0.0064 <S**2> = 1.0837
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.108017
|
||
1A -> 6A = -0.181124
|
||
1A -> 8A = -0.629000
|
||
1A -> 9A = 0.243765
|
||
1B -> 6B = -0.204925
|
||
1B -> 8B = 0.602730
|
||
1B -> 9B = -0.302950
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.207442 eV f = 0.0064 <S**2> = 1.0837
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.181124
|
||
1A -> 6A = 0.108017
|
||
1A -> 8A = -0.243765
|
||
1A -> 9A = -0.629000
|
||
1B -> 5B = 0.204925
|
||
1B -> 8B = -0.302950
|
||
1B -> 9B = -0.602730
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.356419 eV f = 0.0000 <S**2> = 0.8986
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.101184
|
||
1A -> 6A = 0.145457
|
||
1A -> 8A = 0.653776
|
||
1A -> 9A = -0.202009
|
||
1B -> 6B = -0.174686
|
||
1B -> 8B = 0.588383
|
||
1B -> 9B = -0.349336
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.356419 eV f = 0.0000 <S**2> = 0.8986
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.145457
|
||
1A -> 6A = 0.101184
|
||
1A -> 8A = -0.202009
|
||
1A -> 9A = -0.653776
|
||
1B -> 5B = -0.174686
|
||
1B -> 8B = 0.349336
|
||
1B -> 9B = 0.588383
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.744560 eV f = 0.0000 <S**2> = 1.1680
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.121040
|
||
1A -> 10A = -0.691586
|
||
1B -> 7B = -0.121040
|
||
1B -> 10B = -0.691586
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 26.974880 eV f = 0.0428 <S**2> = 0.8293
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.119566
|
||
1A -> 10A = 0.692475
|
||
1B -> 7B = -0.119566
|
||
1B -> 10B = -0.692475
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.076837 eV f = 0.0006 <S**2> = 1.0639
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.691346
|
||
1A -> 12A = 0.129715
|
||
1B -> 11B = 0.691346
|
||
1B -> 12B = -0.129715
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.193930 eV f = 0.0000 <S**2> = 0.9531
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.685076
|
||
1A -> 12A = -0.160908
|
||
1B -> 11B = 0.685076
|
||
1B -> 12B = -0.160908
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.114699
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0014540893
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.521 seconds
|
||
|
||
Total CPU time for QuAcK = 19.504 seconds
|
||
|