2682 lines
195 KiB
Plaintext
2682 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.272736 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 2
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Number of spin-down electron 0
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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 5.4802057638
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------------------
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Nuclear repulsion energy = 0.1824749002
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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
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
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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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Total CPU time for reading integrals = 0.995 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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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 | -0.9897098336 | -0.6262639071 | 1.000000 |
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||
| 2 | -0.9979417338 | -0.6273971409 | 0.018514 |
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||
| 3 | -0.9989205698 | -0.6273974139 | 0.007493 |
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||
| 4 | -0.9990546961 | -0.6273759125 | 0.002990 |
|
||
| 5 | -0.9990741602 | -0.6273676980 | 0.001185 |
|
||
| 6 | -0.9990770545 | -0.6273648072 | 0.000469 |
|
||
| 7 | -0.9990774905 | -0.6273637488 | 0.000185 |
|
||
| 8 | -0.9990775568 | -0.6273633459 | 0.000073 |
|
||
| 9 | -0.9990775670 | -0.6273631889 | 0.000029 |
|
||
| 10 | -0.9990775685 | -0.6273631271 | 0.000012 |
|
||
| 11 | -0.9990775688 | -0.6273631026 | 0.000005 |
|
||
| 12 | -0.9990775688 | -0.6273630929 | 0.000002 |
|
||
| 13 | -0.9990775688 | -0.6273630890 | 0.000001 |
|
||
| 14 | -0.9990775688 | -0.6273630875 | 0.000000 |
|
||
| 15 | -0.9990775688 | -0.6273630869 | 0.000000 |
|
||
| 16 | -0.9990775688 | -0.6273630866 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.3627908761 au
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||
One-electron a energy: -1.3627908761 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0059960053 au
|
||
Kinetic a energy: 1.0059960053 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3687868814 au
|
||
Potential a energy: -2.3687868814 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1812384070 au
|
||
Two-electron aa energy: 0.1812384070 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8086014936 au
|
||
Hartree aa energy: 0.8086014936 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6273630866 au
|
||
Exchange a energy: -0.6273630866 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1815524691 au
|
||
Nuclear repulsion: 0.1824749002 au
|
||
UHF energy: -0.9990775688 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.206887 eV
|
||
UHF LUMO a energy: 6.530213 eV
|
||
UHF HOMOa-LUMOa gap: 19.737100 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.725876 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 0.000000 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69967814 0.73179294 0.02302339 0.08283370 -0.15236371
|
||
2 0.00403942 -0.00286924 0.16652153 0.18102781 -0.07166282
|
||
3 0.00501061 -0.00401179 -1.80677937 -1.92552391 0.49772391
|
||
4 0.00986803 0.00644536 1.27815429 1.66116305 -0.20895718
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00043474 -0.00003598 -0.02133336 -0.02354915 0.48650767
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00089160 -0.00065339 0.08323464 0.07738131 -1.76065900
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00226185 -0.00203833 -0.02765458 -0.05938309 0.99740782
|
||
14 -0.00052796 0.00046922 0.01598538 0.01809329 -0.00213051
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00052796 0.00046922 0.01598538 0.01809329 -0.00213051
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00041613 0.00054398 0.01916326 0.01484606 -0.00866007
|
||
20 -0.00014535 0.00091273 0.19962793 0.19421822 -0.07382767
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00014535 0.00091273 0.19962793 0.19421822 -0.07382767
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00090528 0.00027536 0.18670033 0.20691624 -0.04258719
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00017518 0.00009244 -0.01369399 -0.01562790 0.31513657
|
||
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 -0.00017518 0.00009244 -0.01369399 -0.01562790 0.31513657
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00053145 0.00008567 -0.03223052 -0.03319538 0.70782074
|
||
36 -0.69967857 -0.73179247 0.02302339 -0.08283371 -0.15236375
|
||
37 0.00403943 0.00286925 0.16652165 -0.18102771 -0.07166275
|
||
38 0.00501058 0.00401180 -1.80678066 1.92552276 0.49772329
|
||
39 0.00986801 -0.00644543 1.27815540 -1.66116223 -0.20895671
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00043476 -0.00003594 0.02133339 -0.02354925 -0.48650773
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00089167 -0.00065354 -0.08323475 0.07738167 1.76065918
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00226193 -0.00203821 0.02765465 -0.05938330 -0.99740794
|
||
49 -0.00052796 -0.00046922 0.01598539 -0.01809328 -0.00213050
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00052796 -0.00046922 0.01598539 -0.01809328 -0.00213050
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00041613 -0.00054398 0.01916327 -0.01484605 -0.00866007
|
||
55 -0.00014535 -0.00091273 0.19962806 -0.19421809 -0.07382760
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00014535 -0.00091273 0.19962806 -0.19421809 -0.07382760
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00090528 -0.00027536 0.18670047 -0.20691612 -0.04258713
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00017519 0.00009247 0.01369401 -0.01562796 -0.31513660
|
||
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 0.00017519 0.00009247 0.01369401 -0.01562796 -0.31513660
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00053148 0.00008574 0.03223056 -0.03319553 -0.70782081
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07413058
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09591117
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70804915
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.62166230
|
||
5 0.39926549 -0.35152910 -0.49475599 -0.07165366 0.00000000
|
||
6 0.35152910 0.39926549 0.07165366 -0.49475599 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48069610
|
||
8 -1.44229990 1.26985780 1.78451391 0.25844449 0.00000000
|
||
9 -1.26985780 -1.44229990 -0.25844449 1.78451391 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.72743413
|
||
11 0.79518219 -0.70010980 -1.04597860 -0.15148518 0.00000000
|
||
12 0.70010980 0.79518219 0.15148518 -1.04597860 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.13340750
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00091436
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00103795 0.00091386 -0.00136629 -0.00019787 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00091436
|
||
18 -0.00091386 -0.00103795 0.00019787 -0.00136629 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01065814
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08856901
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00464781 -0.00409212 0.00612184 0.00088660 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08856901
|
||
24 0.00409212 0.00464781 -0.00088660 0.00612184 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03979064
|
||
26 0.58179943 -0.51223920 -0.71888514 -0.10411345 0.00000000
|
||
27 0.22908033 0.26018862 0.04656095 -0.32149521 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31152533
|
||
29 0.26018862 -0.22908033 -0.32149521 -0.04656095 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.26061204 -0.22945314 -0.32093896 -0.04648039 0.00000000
|
||
32 0.51223920 0.58179943 0.10411345 -0.71888514 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31152533
|
||
34 0.22945314 0.26061204 0.04648039 -0.32093896 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69315544
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.07413062
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09591122
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.70804943
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.62166237
|
||
40 0.39926577 -0.35152935 0.49475558 0.07165360 0.00000000
|
||
41 0.35152935 0.39926577 -0.07165360 0.49475558 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48069602
|
||
43 -1.44230091 1.26985869 -1.78451242 -0.25844428 0.00000000
|
||
44 -1.26985869 -1.44230091 0.25844428 -1.78451242 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.72743384
|
||
46 0.79518279 -0.70011033 1.04597779 0.15148506 0.00000000
|
||
47 0.70011033 0.79518279 -0.15148506 1.04597779 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.13340737
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091436
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00103795 -0.00091385 -0.00136629 -0.00019788 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091436
|
||
53 0.00091385 0.00103795 0.00019788 -0.00136629 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01065815
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08856906
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00464781 0.00409211 0.00612185 0.00088660 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08856906
|
||
59 -0.00409211 -0.00464781 -0.00088660 0.00612185 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03979066
|
||
61 0.58179984 -0.51223956 0.71888454 0.10411337 0.00000000
|
||
62 0.22908050 0.26018880 -0.04656091 0.32149494 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31152528
|
||
64 0.26018880 -0.22908050 0.32149494 0.04656091 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.26061223 -0.22945330 0.32093869 0.04648035 0.00000000
|
||
67 0.51223956 0.58179984 -0.10411337 0.71888454 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31152528
|
||
69 0.22945330 0.26061223 -0.04648035 0.32093869 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69315532
|
||
11 12 13 14 15
|
||
1 -2.08071167 -2.02993358 -0.14767153 0.00000000 0.00000000
|
||
2 -0.90524965 -0.96041744 -0.10317407 0.00000000 0.00000000
|
||
3 4.82516668 4.83795884 0.37270477 0.00000000 0.00000000
|
||
4 -0.43863559 -0.66302531 -0.00767339 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.38807865 0.74436779
|
||
6 0.00000000 0.00000000 0.00000000 0.74436779 -1.38807865
|
||
7 0.04609198 -0.03045893 -1.40952378 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.26548599 -2.82365712
|
||
9 0.00000000 0.00000000 0.00000000 -2.82365712 5.26548599
|
||
10 -0.18115551 0.11822109 5.36598681 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.98118911 0.52617016
|
||
12 0.00000000 0.00000000 0.00000000 0.52617016 -0.98118911
|
||
13 0.00637341 -0.07375797 -0.94630388 0.00000000 0.00000000
|
||
14 -0.04098149 -0.04399732 -0.01691535 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00846411 -0.00453895
|
||
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53 0.00000000 -0.00277842 0.86509457 0.00000000 0.00000000
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54 -0.87431591 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.21968611 0.00000000 0.00000000 -0.00021896 0.36510321
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56 0.00000000 0.00000000 0.00000000 0.42158487 0.00025283
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57 0.00000000 0.42076913 0.00135138 0.00000000 0.00000000
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58 -0.21968611 0.00000000 0.00000000 0.00021896 -0.36510321
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59 0.00000000 0.00135138 -0.42076913 0.00000000 0.00000000
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60 0.40877566 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.01669347 0.00005361 0.00000000 0.00000000
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62 0.00000000 0.00002398 -0.00746555 0.00000000 0.00000000
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63 0.03107531 0.00000000 0.00000000 0.00000001 -0.00002347
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64 0.00000000 0.00746555 0.00002398 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00002710 -0.00000002
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66 0.00000000 0.00761886 0.00002447 0.00000000 0.00000000
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67 0.00000000 0.00005361 -0.01669347 0.00000000 0.00000000
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68 0.03107531 0.00000000 0.00000000 -0.00000001 0.00002347
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69 0.00000000 0.00002447 -0.00761886 0.00000000 0.00000000
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70 0.06921943 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.55204902
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.20943340
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.32730673
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.10155866
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5 0.00000000 0.00000000 -0.00780483 0.02390927 0.00000000
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8 0.00000000 0.00000000 0.01788806 -0.05479818 0.00000000
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9 0.00000000 0.00000000 -0.05479818 -0.01788806 0.00000000
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11 0.00000000 0.00000000 -0.00455361 0.01394951 0.00000000
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12 0.00000000 0.00000000 0.01394951 0.00455361 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.13234933
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.85641240
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20 0.00160512 0.36519012 0.00000000 0.00000000 0.19988643
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21 0.42168522 -0.00185344 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.13115034 0.40176509 0.00000000
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23 -0.00160512 -0.36519012 0.00000000 0.00000000 0.19988643
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24 0.00000000 0.00000000 0.40176509 0.13115034 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.45075990
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26 0.00000000 0.00000000 -0.00597700 0.01830991 0.00000000
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27 0.00000000 0.00000000 0.00818844 0.00267300 0.00000000
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28 0.00000022 0.00005098 0.00000000 0.00000000 -0.07516939
|
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29 0.00000000 0.00000000 -0.00267300 0.00818844 0.00000000
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30 0.00005886 -0.00000026 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.00282482 0.00865353 0.00000000
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32 0.00000000 0.00000000 0.01830991 0.00597700 0.00000000
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33 -0.00000022 -0.00005098 0.00000000 0.00000000 -0.07516939
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34 0.00000000 0.00000000 0.00865353 0.00282482 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.17917875
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.55204974
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.20943369
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.32730707
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.10155888
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40 0.00000000 0.00000000 0.00780489 -0.02390945 0.00000000
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41 0.00000000 0.00000000 -0.02390945 -0.00780489 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.19568520
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43 0.00000000 0.00000000 -0.01788819 0.05479855 0.00000000
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44 0.00000000 0.00000000 0.05479855 0.01788819 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.49297209
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46 0.00000000 0.00000000 0.00455365 -0.01394962 0.00000000
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47 0.00000000 0.00000000 -0.01394962 -0.00455365 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.13234938
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49 0.00329370 0.74936630 0.00000000 0.00000000 0.44338527
|
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50 0.86529367 -0.00380323 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.26861072 -0.82286029 0.00000000
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52 -0.00329370 -0.74936630 0.00000000 0.00000000 0.44338527
|
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53 0.00000000 0.00000000 -0.82286029 -0.26861072 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.85641131
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55 -0.00160486 -0.36512990 0.00000000 0.00000000 -0.19988616
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56 -0.42161569 0.00185313 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.13114912 0.40176133 0.00000000
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58 0.00160486 0.36512990 0.00000000 0.00000000 -0.19988616
|
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59 0.00000000 0.00000000 0.40176133 0.13114912 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.45075939
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61 0.00000000 0.00000000 0.00597704 -0.01831002 0.00000000
|
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62 0.00000000 0.00000000 -0.00818849 -0.00267301 0.00000000
|
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63 0.00000022 0.00005097 0.00000000 0.00000000 -0.07516940
|
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64 0.00000000 0.00000000 0.00267301 -0.00818849 0.00000000
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65 0.00005886 -0.00000026 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00282483 -0.00865358 0.00000000
|
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67 0.00000000 0.00000000 -0.01831002 -0.00597704 0.00000000
|
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68 -0.00000022 -0.00005097 0.00000000 0.00000000 -0.07516940
|
||
69 0.00000000 0.00000000 -0.00865358 -0.00282483 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.17917877
|
||
61 62 63 64 65
|
||
1 -10.61782040 -10.36346354 -0.00000000 0.00000000 0.00000000
|
||
2 2.44559324 2.27057817 0.00000000 0.00000000 0.00000000
|
||
3 6.95450034 6.95458027 0.00000000 0.00000000 0.00000000
|
||
4 2.84238748 2.69278258 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.78565157 0.53009329 0.10040483
|
||
6 0.00000000 0.00000000 0.53009329 -0.78565157 0.99712594
|
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7 -0.02746296 0.08517157 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -5.25304284 -3.54432283 -0.65389839
|
||
9 0.00000000 0.00000000 -3.54432283 5.25304284 -6.49390142
|
||
10 0.09856736 -0.47992968 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.38002580 0.25641027 0.04966832
|
||
12 0.00000000 0.00000000 0.25641027 -0.38002580 0.49325884
|
||
13 -0.01629387 0.04281265 0.00000000 0.00000000 0.00000000
|
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14 0.39799332 0.44409711 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00685601 0.00462587 -0.00090233
|
||
17 0.39799332 0.44409711 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00462587 -0.00685601 -0.00896107
|
||
19 0.43557478 0.40132962 0.00000000 0.00000000 0.00000000
|
||
20 -0.66991831 -0.71299226 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00573736 -0.00387110 0.00075745
|
||
23 -0.66991831 -0.71299226 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00387110 0.00573736 0.00752233
|
||
25 -0.69976510 -0.67907431 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 2.95459025 1.99351538 0.36525395
|
||
27 0.00000000 0.00000000 0.89152718 -1.32133293 1.62220353
|
||
28 -0.01513893 0.11006342 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.32133293 0.89152718 0.16334653
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.31962847 0.89037715 0.16356842
|
||
32 0.00000000 0.00000000 1.99351538 -2.95459025 3.62735736
|
||
33 -0.01513893 0.11006342 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.89037715 -1.31962847 1.62440710
|
||
35 -0.04721577 0.26172381 0.00000000 0.00000000 0.00000000
|
||
36 -10.61783800 10.36344554 0.00000000 0.00000000 0.00000000
|
||
37 2.44559709 -2.27057402 0.00000000 0.00000000 0.00000000
|
||
38 6.95451216 -6.95456849 0.00000000 0.00000000 0.00000000
|
||
39 2.84239204 -2.69277776 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.78565428 0.53009513 -0.10040452
|
||
41 0.00000000 0.00000000 0.53009513 -0.78565428 -0.99712287
|
||
42 0.02746292 0.08517157 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -5.25306051 -3.54433475 0.65389632
|
||
44 0.00000000 0.00000000 -3.54433475 5.25306051 6.49388088
|
||
45 -0.09856722 -0.47992947 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.38002714 0.25641117 -0.04966817
|
||
47 0.00000000 0.00000000 0.25641117 -0.38002714 -0.49325736
|
||
48 0.01629386 0.04281265 0.00000000 0.00000000 0.00000000
|
||
49 0.39799407 -0.44409643 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00685598 -0.00462585 -0.00090233
|
||
52 0.39799407 -0.44409643 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00462585 0.00685598 -0.00896110
|
||
54 0.43557547 -0.40132888 0.00000000 0.00000000 0.00000000
|
||
55 -0.66991953 0.71299113 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00573733 0.00387108 0.00075746
|
||
58 -0.66991953 0.71299113 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00387108 -0.00573733 0.00752235
|
||
60 -0.69976626 0.67907312 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 2.95460012 1.99352204 -0.36525279
|
||
62 0.00000000 0.00000000 0.89153016 -1.32133734 -1.62219836
|
||
63 0.01513891 0.11006335 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 1.32133734 0.89153016 -0.16334601
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.31963289 0.89038013 -0.16356790
|
||
67 0.00000000 0.00000000 1.99352204 -2.95460012 -3.62734580
|
||
68 0.01513891 0.11006335 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.89038013 -1.31963289 -1.62440194
|
||
70 0.04721570 0.26172368 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.12127817 -0.51376287 53.85658848 54.62431108
|
||
2 0.00000000 -0.03604246 0.06987510 -26.17152691 -26.38754359
|
||
3 0.00000000 -0.11972586 0.41974221 -31.60982208 -32.39587630
|
||
4 0.00000000 -0.03214023 0.03588959 -15.21558878 -15.23960280
|
||
5 -0.99712594 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.10040483 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.97195765 -1.15367932 0.03807142 -0.00434494
|
||
8 6.49390142 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.65389839 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.41175845 7.05215621 -0.13180115 0.00505507
|
||
11 -0.49325884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.04966832 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.44948855 -0.63020484 0.03015947 0.00325706
|
||
14 0.00000000 -0.00849347 0.00561757 3.50865204 3.51793340
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00896107 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.00849347 0.00561757 3.50865204 3.51793340
|
||
18 -0.00090233 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.03559556 0.09158334 3.48109818 3.54441139
|
||
20 0.00000000 0.03053209 -0.01305679 3.21037417 3.35717592
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00752233 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.03053209 -0.01305679 3.21037417 3.35717592
|
||
24 0.00075745 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.00885891 -0.08929459 3.25144943 3.31899952
|
||
26 -3.62735736 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.16334653 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.61514577 -1.72359098 0.01730162 0.00798595
|
||
29 -1.62220353 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.62440710 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.36525395 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.61514577 -1.72359098 0.01730162 0.00798595
|
||
34 0.16356842 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.59725382 -3.87624143 0.05738607 -0.00159896
|
||
36 0.00000000 0.12127921 0.51376147 53.85659813 -54.62430157
|
||
37 0.00000000 -0.03604258 -0.06987477 -26.17153157 26.38753897
|
||
38 0.00000000 -0.11972680 -0.41974117 -31.60982781 32.39587072
|
||
39 0.00000000 -0.03214019 -0.03588921 -15.21559148 15.23960011
|
||
40 0.99712287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.10040452 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.97196132 -1.15367625 -0.03807142 -0.00434495
|
||
43 -6.49388088 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.65389632 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.41178083 7.05213593 0.13180113 0.00505510
|
||
46 0.49325736 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.04966817 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.44949055 -0.63020342 -0.03015947 0.00325706
|
||
49 0.00000000 -0.00849345 -0.00561750 3.50865266 -3.51793278
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00896110 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.00849345 -0.00561750 3.50865266 -3.51793278
|
||
53 -0.00090233 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.03559529 -0.09158340 3.48109880 -3.54441077
|
||
55 0.00000000 0.03053209 0.01305663 3.21037476 -3.35717535
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00752235 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.03053209 0.01305663 3.21037476 -3.35717535
|
||
59 0.00075746 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.00885866 0.08929455 3.25145002 -3.31899894
|
||
61 3.62734580 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.16334601 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.61515124 -1.72358588 -0.01730162 0.00798595
|
||
64 1.62219836 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.62440194 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.36525279 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.61515124 -1.72358588 -0.01730162 0.00798595
|
||
69 -0.16356790 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.59726612 -3.87623005 -0.05738606 -0.00159898
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49491546 0.54680608 -0.00566273 -0.02011806 0.15115186
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57 0.00000000 0.00000000 0.02568759 0.41976102 0.00000000
|
||
58 0.00535505 -0.36329627 0.00000000 0.00000000 -0.19941965
|
||
59 0.00000000 0.00000000 0.41976102 -0.02568759 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.44809623
|
||
61 0.00000000 0.00000000 -0.00119332 -0.01950005 0.00000000
|
||
62 0.00000000 0.00000000 -0.00872069 0.00053367 0.00000000
|
||
63 0.00000083 -0.00005616 0.00000000 0.00000000 -0.07580096
|
||
64 0.00000000 0.00000000 -0.00053367 -0.00872069 0.00000000
|
||
65 -0.00006485 -0.00000096 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00056361 -0.00920993 0.00000000
|
||
67 0.00000000 0.00000000 -0.01950005 0.00119332 0.00000000
|
||
68 -0.00000083 0.00005616 0.00000000 0.00000000 -0.07580096
|
||
69 0.00000000 0.00000000 -0.00920993 0.00056361 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.18048124
|
||
61 62 63 64 65
|
||
1 10.60783619 10.34143111 0.00000000 0.00000000 -0.00000000
|
||
2 -2.43845360 -2.26176003 0.00000000 0.00000000 0.00000000
|
||
3 -6.93370608 -6.92327709 -0.00000000 -0.00000000 0.00000000
|
||
4 -2.84222054 -2.69187619 -0.00000000 -0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.76489124 0.53788954 0.04686394
|
||
6 0.00000000 0.00000000 -0.53788954 -0.76489124 -0.98799973
|
||
7 0.02687708 -0.10464256 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 5.15269054 -3.62349338 -0.30738752
|
||
9 0.00000000 -0.00000000 3.62349338 5.15269054 6.48043622
|
||
10 -0.09532968 0.60299574 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.37227223 0.26179060 0.02331706
|
||
12 0.00000000 0.00000000 -0.26179060 -0.37227223 -0.49157721
|
||
13 0.01598141 -0.05370908 0.00000000 0.00000000 0.00000000
|
||
14 -0.39923785 -0.44471724 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00671324 0.00472091 -0.00042281
|
||
17 -0.39923785 -0.44471724 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00472091 -0.00671324 0.00891376
|
||
19 -0.43607907 -0.40121789 0.00000000 0.00000000 0.00000000
|
||
20 0.66324720 0.70527602 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00560700 -0.00394298 0.00035442
|
||
23 0.66324720 0.70527602 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00394298 0.00560700 -0.00747208
|
||
25 0.69256447 0.67059226 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.89991395 2.03928781 0.17180575
|
||
27 0.00000000 0.00000000 -0.91199723 -1.29688094 -1.61983472
|
||
28 0.01443503 -0.14033856 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.29688094 0.91199723 0.07683387
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.29521905 0.91082855 0.07693755
|
||
32 0.00000000 0.00000000 -2.03928781 -2.89991395 -3.62206054
|
||
33 0.01443503 -0.14033856 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.91082855 -1.29521905 -1.62202066
|
||
35 0.04542509 -0.32955874 0.00000000 0.00000000 0.00000000
|
||
36 10.60785687 -10.34141001 -0.00000000 -0.00000000 0.00000000
|
||
37 -2.43845811 2.26175517 0.00000000 0.00000000 0.00000000
|
||
38 -6.93371995 6.92326331 0.00000000 0.00000000 0.00000000
|
||
39 -2.84222591 2.69187054 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.76489424 0.53789165 -0.04686378
|
||
41 0.00000000 0.00000000 -0.53789165 -0.76489424 0.98799629
|
||
42 -0.02687704 -0.10464251 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 5.15271018 -3.62350719 0.30738642
|
||
44 -0.00000000 -0.00000000 3.62350719 5.15271018 -6.48041300
|
||
45 0.09532963 0.60299518 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.37227372 0.26179165 -0.02331698
|
||
47 0.00000000 0.00000000 -0.26179165 -0.37227372 0.49157553
|
||
48 -0.01598141 -0.05370906 0.00000000 0.00000000 0.00000000
|
||
49 -0.39923873 0.44471645 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00671321 -0.00472089 -0.00042281
|
||
52 -0.39923873 0.44471645 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00472089 0.00671321 0.00891380
|
||
54 -0.43607989 0.40121702 0.00000000 0.00000000 0.00000000
|
||
55 0.66324861 -0.70527471 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00560698 0.00394296 0.00035443
|
||
58 0.66324861 -0.70527471 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00394296 -0.00560698 -0.00747211
|
||
60 0.69256583 -0.67059089 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.89992492 2.03929552 -0.17180513
|
||
62 0.00000000 0.00000000 -0.91200068 -1.29688585 1.61982887
|
||
63 -0.01443503 -0.14033840 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.29688585 0.91200068 -0.07683359
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.29522396 0.91083201 -0.07693728
|
||
67 0.00000000 0.00000000 -2.03929552 -2.89992492 3.62204747
|
||
68 -0.01443503 -0.14033840 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.91083201 -1.29522396 1.62201482
|
||
70 -0.04542506 -0.32955841 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.12487661 -0.69957678 53.85832099 54.62622489
|
||
2 0.00000000 0.03696014 0.11032784 -26.17171064 -26.38777659
|
||
3 0.00000000 0.12168776 0.54270060 -31.61015620 -32.39629958
|
||
4 0.00000000 0.03311991 0.08519466 -15.21619838 -15.24028981
|
||
5 -0.98799973 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.04686394 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.95925724 -1.13777928 0.03804902 -0.00438302
|
||
8 6.48043622 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.30738752 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.37407721 6.99952637 -0.13170651 0.00517324
|
||
11 -0.49157721 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.02331706 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.44626897 -0.62462952 0.03014387 0.00322715
|
||
14 0.00000000 0.00854376 0.01391719 3.50856580 3.51782624
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00891376 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00854376 0.01391719 3.50856580 3.51782624
|
||
18 0.00042281 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.03521948 0.09843862 3.48099920 3.54431976
|
||
20 0.00000000 -0.03054828 -0.02555853 3.21013800 3.35694949
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00747208 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.03054828 -0.02555853 3.21013800 3.35694949
|
||
24 -0.00035442 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00849431 -0.10046517 3.25121172 3.31876847
|
||
26 -3.62206054 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.07683387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.60660305 -1.71195157 0.01728370 0.00796214
|
||
29 -1.61983472 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.62202066 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.17180575 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.60660305 -1.71195157 0.01728370 0.00796214
|
||
34 -0.07693755 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.57829355 -3.84970501 0.05734007 -0.00164604
|
||
36 0.00000000 -0.12487794 0.69957461 53.85833094 -54.62621509
|
||
37 0.00000000 0.03696030 -0.11032733 -26.17171544 26.38777183
|
||
38 0.00000000 0.12168892 -0.54269905 -31.61016210 32.39629383
|
||
39 0.00000000 0.03311990 -0.08519408 -15.21620116 15.24028704
|
||
40 0.98799629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.04686378 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.95926135 -1.13777584 -0.03804902 -0.00438303
|
||
43 -6.48041300 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -0.30738642 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.37410245 6.99950350 0.13170650 0.00517327
|
||
46 0.49157553 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.02331698 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.44627122 -0.62462791 -0.03014387 0.00322715
|
||
49 0.00000000 0.00854375 -0.01391709 3.50856644 -3.51782560
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00891380 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00854375 -0.01391709 3.50856644 -3.51782560
|
||
53 0.00042281 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.03521917 -0.09843867 3.48099985 -3.54431913
|
||
55 0.00000000 -0.03054830 0.02555831 3.21013861 -3.35694891
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00747211 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.03054830 0.02555831 3.21013861 -3.35694891
|
||
59 -0.00035443 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00849401 0.10046509 3.25121232 -3.31876788
|
||
61 3.62204747 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.07683359 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.60660922 -1.71194581 -0.01728370 0.00796213
|
||
64 1.61982887 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.62201482 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.17180513 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.60660922 -1.71194581 -0.01728370 0.00796213
|
||
69 0.07693728 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.57830742 -3.84969217 -0.05734006 -0.00164606
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51496990
|
||
2 -0.48534416
|
||
3 0.23998090
|
||
4 0.26019157
|
||
5 0.39520410
|
||
6 0.45608806
|
||
7 0.45608806
|
||
8 0.50093544
|
||
9 0.50093544
|
||
10 0.64648793
|
||
11 1.08728860
|
||
12 1.15926251
|
||
13 1.78592427
|
||
14 1.79743560
|
||
15 1.79743560
|
||
16 1.85295660
|
||
17 1.85295660
|
||
18 1.89377920
|
||
19 2.06438375
|
||
20 2.06438375
|
||
21 2.06806877
|
||
22 2.06806877
|
||
23 2.06880728
|
||
24 2.06880728
|
||
25 2.06960395
|
||
26 2.07763398
|
||
27 2.07763398
|
||
28 2.23574095
|
||
29 3.03005313
|
||
30 3.09953961
|
||
31 4.41011394
|
||
32 4.41011394
|
||
33 4.45658196
|
||
34 4.45658196
|
||
35 4.46387031
|
||
36 4.54821268
|
||
37 6.05560044
|
||
38 6.05560044
|
||
39 6.05560556
|
||
40 6.05560556
|
||
41 6.05563967
|
||
42 6.05563967
|
||
43 6.05567715
|
||
44 6.05567715
|
||
45 6.05567722
|
||
46 6.05567722
|
||
47 6.05570622
|
||
48 6.05570622
|
||
49 6.05762335
|
||
50 6.06068228
|
||
51 8.11138496
|
||
52 8.11845405
|
||
53 8.11845405
|
||
54 8.12158402
|
||
55 8.12158402
|
||
56 8.12200276
|
||
57 8.12200276
|
||
58 8.12585438
|
||
59 8.12585438
|
||
60 8.16748209
|
||
61 9.62234039
|
||
62 9.66833810
|
||
63 9.69159164
|
||
64 9.69159164
|
||
65 9.71286461
|
||
66 9.71286461
|
||
67 9.72815224
|
||
68 9.75017875
|
||
69 22.29297794
|
||
70 22.64009813
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02667544
|
||
2 0.07604309
|
||
3 0.35924441
|
||
4 0.36166443
|
||
5 0.46390725
|
||
6 0.52163056
|
||
7 0.52163056
|
||
8 0.56844095
|
||
9 0.56844095
|
||
10 0.71475337
|
||
11 1.18369544
|
||
12 1.25506865
|
||
13 1.85732034
|
||
14 1.86756821
|
||
15 1.86756821
|
||
16 1.92088811
|
||
17 1.92088811
|
||
18 1.95236038
|
||
19 2.10958200
|
||
20 2.10958200
|
||
21 2.11299653
|
||
22 2.11299653
|
||
23 2.11371345
|
||
24 2.11371345
|
||
25 2.11666646
|
||
26 2.12262052
|
||
27 2.12262052
|
||
28 2.28478937
|
||
29 3.10721115
|
||
30 3.17395340
|
||
31 4.45890792
|
||
32 4.45890792
|
||
33 4.50453353
|
||
34 4.50453353
|
||
35 4.51216695
|
||
36 4.59434534
|
||
37 6.08741389
|
||
38 6.08741389
|
||
39 6.08741561
|
||
40 6.08741561
|
||
41 6.08746285
|
||
42 6.08746285
|
||
43 6.08749372
|
||
44 6.08749372
|
||
45 6.08749379
|
||
46 6.08749379
|
||
47 6.08750713
|
||
48 6.08750713
|
||
49 6.08945255
|
||
50 6.09244436
|
||
51 8.15586341
|
||
52 8.16282324
|
||
53 8.16282324
|
||
54 8.16591003
|
||
55 8.16591003
|
||
56 8.16632217
|
||
57 8.16632217
|
||
58 8.17013240
|
||
59 8.17013240
|
||
60 8.21148582
|
||
61 9.68471304
|
||
62 9.73011121
|
||
63 9.73493159
|
||
64 9.73493159
|
||
65 9.75596143
|
||
66 9.75596143
|
||
67 9.77113832
|
||
68 9.79287605
|
||
69 22.30505498
|
||
70 22.65228702
|
||
|
||
Total CPU time for UHF = 1.266 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.973 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 | 0.744130 | 20.248804 |
|
||
| 2 | 0.752244 | 20.469588 |
|
||
| 3 | 0.796277 | 21.667812 |
|
||
| 4 | 0.803945 | 21.876455 |
|
||
| 5 | 0.904587 | 24.615060 |
|
||
| 6 | 0.943568 | 25.675796 |
|
||
| 7 | 0.960165 | 26.127413 |
|
||
| 8 | 0.960165 | 26.127413 |
|
||
| 9 | 0.978006 | 26.612888 |
|
||
| 10 | 0.978006 | 26.612888 |
|
||
| 11 | 1.048181 | 28.522469 |
|
||
| 12 | 1.048181 | 28.522469 |
|
||
| 13 | 1.055827 | 28.730522 |
|
||
| 14 | 1.055827 | 28.730522 |
|
||
| 15 | 1.172204 | 31.897292 |
|
||
| 16 | 1.193847 | 32.486227 |
|
||
| 17 | 1.600097 | 43.540845 |
|
||
| 18 | 1.617739 | 44.020933 |
|
||
| 19 | 1.707181 | 46.454771 |
|
||
| 20 | 1.724786 | 46.933806 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.013045 0.725876| 0.043030 -0.749402| 0.963994 0.982651| -13.971564 -0.010525|
|
||
| 2| -13.206887 2.069238| 0.010400 -0.832252| 0.964230 0.980508| -13.196859 1.253209|
|
||
| 3| 6.530213 9.775538| -0.172973 -0.992166| 0.993419 0.969547| 6.358378 8.813587|
|
||
| 4| 7.080173 9.841390| -0.135741 -0.956309| 0.994907 0.970371| 6.945123 8.913416|
|
||
| 5| 10.754051 12.623559| -0.285789 -0.593033| 0.990331 0.978209| 10.471026 12.043448|
|
||
| 6| 12.410788 14.194290| -0.283930 -0.558540| 0.990741 0.979514| 12.129487 13.647193|
|
||
| 7| 12.410788 14.194290| -0.283930 -0.558540| 0.990741 0.979514| 12.129487 13.647193|
|
||
| 8| 13.631148 15.468066| -0.313072 -0.609237| 0.989813 0.976584| 13.321265 14.873095|
|
||
| 9| 13.631148 15.468066| -0.313072 -0.609237| 0.989813 0.976584| 13.321265 14.873095|
|
||
| 10| 17.591833 19.449430| -0.417733 -0.785878| 0.985491 0.953870| 17.180161 18.699805|
|
||
| 11| 29.586630 32.209993| 0.024140 1.893142| 0.485677 0.159887| 29.598354 32.512683|
|
||
| 12| 31.545140 34.152157| -0.626453 -0.791837| 0.840928 0.497926| 31.018338 33.757882|
|
||
| 13| 48.597475 50.540261| -0.789583 -0.904930| 0.878727 0.851303| 47.903648 49.769891|
|
||
| 14| 48.910714 50.819119| -0.800090 -0.981191| 0.943886 0.928356| 48.155520 49.908225|
|
||
| 15| 48.910714 50.819119| -0.800090 -0.981191| 0.943886 0.928356| 48.155520 49.908225|
|
||
| 16| 50.421517 52.270028| -0.909368 -1.113281| 0.942282 0.927183| 49.564636 51.237813|
|
||
| 17| 50.421517 52.270028| -0.909368 -1.113281| 0.942282 0.927183| 49.564636 51.237813|
|
||
| 18| 51.532357 53.126432| -0.592575 -0.752260| 0.731188 0.766432| 51.099073 52.549877|
|
||
| 19| 56.174743 57.404650| -0.580428 -0.646203| 0.853804 0.922421| 55.679171 56.808579|
|
||
| 20| 56.174743 57.404650| -0.580428 -0.646203| 0.853804 0.922421| 55.679171 56.808579|
|
||
| 21| 56.275017 57.497564| -0.568758 -0.669033| 0.955272 0.950480| 55.731699 56.861662|
|
||
| 22| 56.275017 57.497564| -0.568758 -0.669033| 0.955272 0.950480| 55.731699 56.861662|
|
||
| 23| 56.295113 57.517073| -0.563941 -0.663750| 0.954822 0.949974| 55.756651 56.886528|
|
||
| 24| 56.295113 57.517073| -0.563941 -0.663750| 0.954822 0.949974| 55.756651 56.886528|
|
||
| 25| 56.316792 57.597428| -0.564437 -0.799456| 0.780378 0.648569| 55.876318 57.078926|
|
||
| 26| 56.535300 57.759446| -0.515632 -0.610647| 0.920552 0.907065| 56.060635 57.205550|
|
||
| 27| 56.535300 57.759446| -0.515632 -0.610647| 0.920552 0.907065| 56.060635 57.205550|
|
||
| 28| 60.837610 62.172286| -0.992210 -1.195903| 0.858442 0.792700| 59.985855 61.224294|
|
||
| 29| 82.451945 84.551522| 0.467726 0.418409| 0.392739 0.485464| 82.635640 84.754645|
|
||
| 30| 84.342769 86.367671| 0.304584 0.207340| 0.578376 0.432098| 84.518933 86.457262|
|
||
| 31| 120.005313 121.333065| -0.662071 -0.715865| 0.718267 0.886472| 119.529769 120.698470|
|
||
| 32| 120.005313 121.333065| -0.662071 -0.715865| 0.718267 0.886472| 119.529769 120.698470|
|
||
| 33| 121.269772 122.574601| -0.733859 -0.783499| 0.816673 0.823718| 120.670449 121.929219|
|
||
| 34| 121.269772 122.574601| -0.733859 -0.783499| 0.816673 0.823718| 120.670449 121.929219|
|
||
| 35| 121.468098 122.782317| -0.605138 -0.609889| 0.758876 0.836893| 121.008873 122.271905|
|
||
| 36| 123.763171 125.018504| -0.678932 -0.726715| 0.900131 0.899734| 123.152043 124.364654|
|
||
| 37| 164.781281 165.646969| -0.767460 -0.806013| 0.959855 0.957711| 164.044631 164.875041|
|
||
| 38| 164.781281 165.646969| -0.767460 -0.806013| 0.959855 0.957711| 164.044631 164.875041|
|
||
| 39| 164.781421 165.647016| -0.767579 -0.806121| 0.959855 0.957713| 164.044656 164.874984|
|
||
| 40| 164.781421 165.647016| -0.767579 -0.806121| 0.959855 0.957713| 164.044656 164.874984|
|
||
| 41| 164.782349 165.648302| -0.764126 -0.801354| 0.955217 0.955744| 164.052443 164.882412|
|
||
| 42| 164.782349 165.648302| -0.764126 -0.801354| 0.955217 0.955744| 164.052443 164.882412|
|
||
| 43| 164.783369 165.649141| -0.768874 -0.807547| 0.960026 0.957888| 164.045230 164.875602|
|
||
| 44| 164.783369 165.649141| -0.768874 -0.807547| 0.960026 0.957888| 164.045230 164.875602|
|
||
| 45| 164.783370 165.649144| -0.768873 -0.807546| 0.960026 0.957888| 164.045233 164.875605|
|
||
| 46| 164.783370 165.649144| -0.768873 -0.807546| 0.960026 0.957888| 164.045233 164.875605|
|
||
| 47| 164.784160 165.649506| -0.763116 -0.801379| 0.959117 0.956697| 164.052242 164.882830|
|
||
| 48| 164.784160 165.649506| -0.763116 -0.801379| 0.959117 0.956697| 164.052242 164.882830|
|
||
| 49| 164.836327 165.702444| -0.758508 -0.795612| 0.957678 0.956216| 164.109920 164.941667|
|
||
| 50| 164.919565 165.783855| -0.773747 -0.804620| 0.914746 0.950240| 164.211783 165.019273|
|
||
| 51| 220.722027 221.932348| -2.087198 -2.198564| 0.833321 0.825983| 218.982722 220.116370|
|
||
| 52| 220.914387 222.121734| -2.175019 -2.272755| 0.865656 0.853070| 219.031569 220.182914|
|
||
| 53| 220.914387 222.121734| -2.175019 -2.272755| 0.865656 0.853070| 219.031569 220.182914|
|
||
| 54| 220.999558 222.205730| -2.226362 -2.321727| 0.866486 0.859649| 219.070446 220.209861|
|
||
| 55| 220.999558 222.205730| -2.226362 -2.321727| 0.866486 0.859649| 219.070446 220.209861|
|
||
| 56| 221.010952 222.216945| -2.227811 -2.323232| 0.866287 0.859437| 219.081028 220.220273|
|
||
| 57| 221.010952 222.216945| -2.227811 -2.323232| 0.866287 0.859437| 219.081028 220.220273|
|
||
| 58| 221.115760 222.320627| -2.201644 -2.296275| 0.864508 0.856068| 219.212422 220.354859|
|
||
| 59| 221.115760 222.320627| -2.201644 -2.296275| 0.864508 0.856068| 219.212422 220.354859|
|
||
| 60| 222.248508 223.445910| -2.265410 -2.399501| 0.747139 0.808426| 220.555933 221.506092|
|
||
| 61| 261.837219 263.534465| -2.858806 -2.744922| 0.672043 0.766208| 259.915980 261.431284|
|
||
| 62| 263.088880 264.769812| -2.826107 -2.997588| 0.847937 0.808708| 260.692521 262.345638|
|
||
| 63| 263.721641 264.900981| -1.687035 -1.751380| 0.924633 0.919207| 262.161754 263.291101|
|
||
| 64| 263.721641 264.900981| -1.687035 -1.751380| 0.924633 0.919207| 262.161754 263.291101|
|
||
| 65| 264.300508 265.473232| -1.743873 -1.808547| 0.861329 0.870296| 262.798460 263.899260|
|
||
| 66| 264.300508 265.473232| -1.743873 -1.808547| 0.861329 0.870296| 262.798460 263.899260|
|
||
| 67| 264.716506 265.886217| -1.683172 -1.767544| 0.827799 0.860961| 263.323177 264.364430|
|
||
| 68| 265.315878 266.477730| -1.707383 -1.785582| 0.883627 0.851806| 263.807188 264.956760|
|
||
| 69| 606.622828 606.951461| -0.861210 -0.864352| 0.972100 0.971886| 605.785646 606.111409|
|
||
| 70| 616.068450 616.400126| -1.284311 -1.291857| 0.935204 0.934246| 614.867356 615.193215|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.010525 eV
|
||
UG0W0 HOMO-LUMO gap : -0.010525 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027473 au
|
||
RPA@UG0W0 correlation energy: -0.028395 au
|
||
GM@UG0W0 total energy : -1.053430 au
|
||
GM@UG0W0 correlation energy: -0.054353 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.021675 | 0.589796 |
|
||
| 2 | 0.024063 | 0.654779 |
|
||
| 3 | 0.336846 | 9.166039 |
|
||
| 4 | 0.339692 | 9.243480 |
|
||
| 5 | 0.458044 | 12.464015 |
|
||
| 6 | 0.460236 | 12.523656 |
|
||
| 7 | 0.579591 | 15.771467 |
|
||
| 8 | 0.593826 | 16.158815 |
|
||
| 9 | 0.593826 | 16.158815 |
|
||
| 10 | 0.597090 | 16.247637 |
|
||
| 11 | 0.598278 | 16.279973 |
|
||
| 12 | 0.598278 | 16.279973 |
|
||
| 13 | 0.666226 | 18.128922 |
|
||
| 14 | 0.666843 | 18.145728 |
|
||
| 15 | 0.848096 | 23.077881 |
|
||
| 16 | 0.848096 | 23.077881 |
|
||
| 17 | 0.853364 | 23.221225 |
|
||
| 18 | 0.853364 | 23.221225 |
|
||
| 19 | 0.906662 | 24.671530 |
|
||
| 20 | 0.928376 | 25.262399 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.589796 eV f = 0.0000 <S**2> = 0.0038
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.576882
|
||
1A -> 4B = -0.261964
|
||
2A -> 1B = -0.711249
|
||
2A -> 3B = -0.289908
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.654779 eV f = 0.0000 <S**2> = 1.9967
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.651843
|
||
1A -> 3B = 0.275144
|
||
2A -> 2B = -0.641425
|
||
2A -> 4B = 0.281760
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.166039 eV f = 0.0000 <S**2> = 0.2201
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.724779
|
||
1A -> 5B = -0.151343
|
||
2A -> 2B = 0.662273
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.243480 eV f = 0.0000 <S**2> = 0.2435
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.686765
|
||
1A -> 4B = 0.153679
|
||
2A -> 1B = -0.680049
|
||
2A -> 3B = 0.130267
|
||
2A -> 5B = 0.151136
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.464015 eV f = 0.0000 <S**2> = 0.9985
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.208336
|
||
1A -> 3B = 0.601017
|
||
2A -> 2B = 0.352388
|
||
2A -> 4B = 0.668178
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.523656 eV f = 0.0000 <S**2> = 0.9656
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.405633
|
||
1A -> 4B = -0.558583
|
||
2A -> 1B = 0.166083
|
||
2A -> 3B = -0.685334
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.771467 eV f = 0.0000 <S**2> = 0.9149
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.150373
|
||
1A -> 4B = 0.206543
|
||
1A -> 10B = -0.340506
|
||
2A -> 3B = -0.221224
|
||
2A -> 5B = -0.873684
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.158815 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.588054
|
||
1A -> 9B = 0.120974
|
||
2A -> 7B = -0.796197
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.158815 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.120974
|
||
1A -> 9B = -0.588054
|
||
2A -> 6B = 0.796197
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.247637 eV f = 0.0000 <S**2> = 0.9055
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.287259
|
||
1A -> 5B = -0.836885
|
||
2A -> 2B = -0.145097
|
||
2A -> 4B = 0.207799
|
||
2A -> 10B = -0.381977
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.279973 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.721838
|
||
2A -> 8B = -0.205761
|
||
2A -> 9B = -0.654183
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.279973 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.721838
|
||
2A -> 8B = 0.654183
|
||
2A -> 9B = -0.205761
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.128922 eV f = 0.0000 <S**2> = 0.8976
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.681791
|
||
1A -> 5B = 0.335733
|
||
2A -> 4B = 0.637971
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.145728 eV f = 0.0000 <S**2> = 0.8919
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.732611
|
||
2A -> 3B = -0.605853
|
||
2A -> 5B = 0.291486
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.077881 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.553830
|
||
1A -> 7B = -0.408374
|
||
2A -> 8B = 0.550412
|
||
2A -> 9B = 0.472539
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.077881 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.408374
|
||
1A -> 7B = 0.553830
|
||
2A -> 8B = -0.472539
|
||
2A -> 9B = 0.550412
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.221225 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.541660
|
||
1A -> 9B = -0.585361
|
||
2A -> 6B = -0.523016
|
||
2A -> 7B = 0.299896
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.221225 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.585361
|
||
1A -> 9B = -0.541660
|
||
2A -> 6B = -0.299896
|
||
2A -> 7B = -0.523016
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.671530 eV f = 0.0000 <S**2> = 0.9941
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.394000
|
||
2A -> 10B = 0.912946
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 25.262399 eV f = 0.0000 <S**2> = 0.9941
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.932557
|
||
2A -> 5B = -0.342699
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9990775688
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.506 seconds
|
||
|
||
Total CPU time for QuAcK = 17.742 seconds
|
||
|