2681 lines
195 KiB
Plaintext
2681 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000144 seconds
|
||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.374914 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 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
|
||
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
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
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
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
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------------------
|
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Number of basis functions 70
|
||
------------------
|
||
|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.126 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
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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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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9822250147 | -0.6403110459 | 1.000000 |
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||
| 2 | -0.9937671724 | -0.6366632559 | 0.019972 |
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||
| 3 | -0.9951374433 | -0.6347477498 | 0.007273 |
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||
| 4 | -0.9953116275 | -0.6339773374 | 0.002621 |
|
||
| 5 | -0.9953346190 | -0.6336791655 | 0.000936 |
|
||
| 6 | -0.9953377177 | -0.6335643412 | 0.000332 |
|
||
| 7 | -0.9953381410 | -0.6335201171 | 0.000117 |
|
||
| 8 | -0.9953381995 | -0.6335030739 | 0.000041 |
|
||
| 9 | -0.9953382076 | -0.6334965026 | 0.000014 |
|
||
| 10 | -0.9953382088 | -0.6334939681 | 0.000006 |
|
||
| 11 | -0.9953382089 | -0.6334929904 | 0.000002 |
|
||
| 12 | -0.9953382089 | -0.6334926132 | 0.000001 |
|
||
| 13 | -0.9953382090 | -0.6334924676 | 0.000000 |
|
||
| 14 | -0.9953382090 | -0.6334924114 | 0.000000 |
|
||
| 15 | -0.9953382090 | -0.6334923897 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.4491977998 au
|
||
One-electron a energy: -1.4491977998 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0242987533 au
|
||
Kinetic a energy: 1.0242987533 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4734965531 au
|
||
Potential a energy: -2.4734965531 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2237825427 au
|
||
Two-electron aa energy: 0.2237825427 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8572749325 au
|
||
Hartree aa energy: 0.8572749325 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6334923897 au
|
||
Exchange a energy: -0.6334923897 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2254152571 au
|
||
Nuclear repulsion: 0.2300770481 au
|
||
UHF energy: -0.9953382090 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.634817 eV
|
||
UHF LUMO a energy: 6.639965 eV
|
||
UHF HOMOa-LUMOa gap: 19.274782 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.546123 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 -0.69177409 0.74805511 0.06691892 -0.06435404 -0.13299310
|
||
2 0.00489671 -0.00258280 0.17293805 -0.18708390 0.01931934
|
||
3 0.00481492 0.00049466 -1.88937197 1.90460531 -0.13631169
|
||
4 0.02695524 0.02649207 1.27500119 -1.83665380 0.11387048
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00048007 0.00003139 -0.05341901 -0.01157474 0.40034338
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00379339 -0.00273098 0.19446661 0.05096183 -1.43105872
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00391861 -0.00463886 -0.13398726 -0.02368936 0.86949029
|
||
14 -0.00053904 0.00051026 0.01766310 -0.01678871 -0.00174028
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00053904 0.00051026 0.01766310 -0.01678871 -0.00174028
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00038982 0.00048237 0.01738825 -0.01504844 0.00428779
|
||
20 0.00037615 0.00090559 0.19942104 -0.19453545 0.02061379
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00037615 0.00090559 0.19942104 -0.19453545 0.02061379
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00130252 -0.00006207 0.19387529 -0.20543823 0.00487778
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00054740 0.00021838 -0.03595430 -0.00876339 0.26251205
|
||
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 0.00054740 0.00021838 -0.03595430 -0.00876339 0.26251205
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00106296 0.00046793 -0.07808116 -0.01858833 0.58093240
|
||
36 -0.69177447 -0.74805496 0.06691920 0.06435403 -0.13299318
|
||
37 0.00489669 0.00258279 0.17293835 0.18708362 0.01931932
|
||
38 0.00481484 -0.00049487 -1.88937496 -1.90460230 -0.13631144
|
||
39 0.02695551 -0.02649178 1.27500410 1.83665179 0.11387020
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00048007 0.00003142 0.05341900 -0.01157486 -0.40034333
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00379339 -0.00273109 -0.19446656 0.05096227 1.43105852
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00391863 -0.00463877 0.13398724 -0.02368966 -0.86949011
|
||
49 -0.00053904 -0.00051026 0.01766313 0.01678868 -0.00174028
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00053904 -0.00051026 0.01766313 0.01678868 -0.00174028
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00038982 -0.00048237 0.01738827 0.01504841 0.00428779
|
||
55 0.00037616 -0.00090557 0.19942134 0.19453513 0.02061376
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00037616 -0.00090557 0.19942134 0.19453513 0.02061376
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00130251 0.00006208 0.19387562 0.20543792 0.00487776
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00054740 0.00021840 0.03595429 -0.00876347 -0.26251201
|
||
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 -0.00054740 0.00021840 0.03595429 -0.00876347 -0.26251201
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00106296 0.00046797 0.07808114 -0.01858851 -0.58093232
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.26284359
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08528262
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.79939611
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.79978471
|
||
5 0.33379983 -0.38134051 0.05837624 0.51170280 0.00000000
|
||
6 0.38134051 0.33379983 -0.51170280 0.05837624 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.59958505
|
||
8 -1.20543963 1.37712161 -0.21056831 -1.84575788 0.00000000
|
||
9 -1.37712161 -1.20543963 1.84575788 -0.21056831 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.17795339
|
||
11 0.66918045 -0.76448694 0.12438641 1.09032167 0.00000000
|
||
12 0.76448694 0.66918045 -1.09032167 0.12438641 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.44983067
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00589660
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00153631 0.00175512 0.00032641 0.00286114 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00589660
|
||
18 -0.00175512 -0.00153631 -0.00286114 0.00032641 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00923045
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09087402
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00868428 -0.00992112 -0.00180891 -0.01585616 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09087402
|
||
24 0.00992112 0.00868428 0.01585616 -0.00180891 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.05116075
|
||
26 0.48629369 -0.55555295 0.08476274 0.74299642 0.00000000
|
||
27 0.24845083 0.21747715 -0.33227810 0.03790705 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269105
|
||
29 0.21747715 -0.24845083 0.03790705 0.33227810 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.21806372 -0.24912095 0.03778680 0.33122407 0.00000000
|
||
32 0.55555295 0.48629369 -0.74299642 0.08476274 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269105
|
||
34 0.24912095 0.21806372 -0.33122407 0.03778680 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.86134460
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.26284356
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08528263
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.79939618
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.79978474
|
||
40 0.33379966 -0.38134032 -0.05837627 -0.51170311 0.00000000
|
||
41 0.38134032 0.33379966 0.51170311 -0.05837627 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.59958512
|
||
43 -1.20543902 1.37712091 0.21056844 1.84575898 0.00000000
|
||
44 -1.37712091 -1.20543902 -1.84575898 0.21056844 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.17795367
|
||
46 0.66918006 -0.76448650 -0.12438647 -1.09032224 0.00000000
|
||
47 0.76448650 0.66918006 1.09032224 -0.12438647 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.44983080
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00589660
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00153631 -0.00175512 0.00032641 0.00286114 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00589660
|
||
53 0.00175512 0.00153631 -0.00286114 0.00032641 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00923045
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09087403
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00868428 0.00992112 -0.00180891 -0.01585615 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09087403
|
||
59 -0.00992112 -0.00868428 0.01585615 -0.00180891 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.05116077
|
||
61 0.48629344 -0.55555267 -0.08476279 -0.74299686 0.00000000
|
||
62 0.24845071 0.21747704 0.33227830 -0.03790707 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269110
|
||
64 0.21747704 -0.24845071 -0.03790707 -0.33227830 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.21806361 -0.24912082 -0.03778683 -0.33122426 0.00000000
|
||
67 0.55555267 0.48629344 0.74299686 -0.08476279 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269110
|
||
69 0.24912082 0.21806361 0.33122426 -0.03778683 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.86134471
|
||
11 12 13 14 15
|
||
1 -1.98825186 -2.01363628 0.00000000 0.00000000 0.00000000
|
||
2 -0.88247683 -1.01704521 0.00000000 0.00000000 0.00000000
|
||
3 4.54889103 4.98363557 0.00000000 0.00000000 0.00000000
|
||
4 -0.38464532 -0.65539915 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.27981425 1.45985211 -0.02536282
|
||
6 0.00000000 0.00000000 -1.45985211 -0.27981425 -1.58229631
|
||
7 -0.16455225 0.17368697 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 1.06233518 -5.54243490 0.09631394
|
||
9 0.00000000 0.00000000 5.54243490 1.06233518 6.00868564
|
||
10 0.60170708 -0.64499776 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.19107150 0.99686177 -0.01921792
|
||
12 0.00000000 0.00000000 -0.99686177 -0.19107150 -1.19893794
|
||
13 -0.19969646 0.27266048 0.00000000 0.00000000 0.00000000
|
||
14 -0.03726890 -0.04434919 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00511130 -0.02666679 -0.00039349
|
||
17 -0.03726890 -0.04434919 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.02666679 0.00511130 -0.02454849
|
||
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28 0.00648454 0.00000000 0.00000000 0.00001957 -0.00092145
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29 0.00000000 -0.02824700 -0.00987966 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00106400 -0.00002260
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32 0.00000000 0.02209159 -0.06316221 0.00000000 0.00000000
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34 0.00000000 0.01397075 -0.03994385 0.00000000 0.00000000
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43 0.00000000 0.17609570 0.06159116 0.00000000 0.00000000
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44 0.00000000 -0.06159116 0.17609570 0.00000000 0.00000000
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45 0.01512690 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 -0.04385096 -0.01533730 0.00000000 0.00000000
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47 0.00000000 0.01533730 -0.04385096 0.00000000 0.00000000
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48 0.01182058 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.43833895 0.00000000 0.00000000 0.01590360 -0.74884027
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50 0.00000000 0.00000000 0.00000000 -0.86468626 -0.01836389
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51 0.00000000 0.81279653 0.28428338 0.00000000 0.00000000
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52 0.43833895 0.00000000 0.00000000 -0.01590360 0.74884027
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53 0.00000000 -0.28428338 0.81279653 0.00000000 0.00000000
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54 -0.84229873 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.15032548 0.00000000 0.00000000 -0.00772256 0.36362611
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56 0.00000000 0.00000000 0.00000000 0.41987926 0.00891724
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57 0.00000000 -0.38517713 -0.13471940 0.00000000 0.00000000
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58 -0.15032548 0.00000000 0.00000000 0.00772256 -0.36362611
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59 0.00000000 0.13471940 -0.38517713 0.00000000 0.00000000
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60 0.43792093 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.06316239 -0.02209165 0.00000000 0.00000000
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62 0.00000000 0.00987969 -0.02824708 0.00000000 0.00000000
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63 -0.00648447 0.00000000 0.00000000 -0.00001957 0.00092148
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64 0.00000000 -0.02824708 -0.00987969 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00106403 0.00002260
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66 0.00000000 -0.03994397 -0.01397079 0.00000000 0.00000000
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67 0.00000000 0.02209165 -0.06316239 0.00000000 0.00000000
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68 -0.00648447 0.00000000 0.00000000 0.00001957 -0.00092148
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69 0.00000000 0.01397079 -0.03994397 0.00000000 0.00000000
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70 0.04160611 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 -0.60207241
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.32388525
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.04143561
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.13345905
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5 0.00000000 0.00000000 0.01215826 -0.09794987 0.00000000
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6 0.00000000 0.00000000 0.09794987 0.01215826 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.35868748
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8 0.00000000 0.00000000 -0.03422939 0.27576014 0.00000000
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9 0.00000000 0.00000000 -0.27576014 -0.03422939 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 1.29639028
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11 0.00000000 0.00000000 0.00893979 -0.07202108 0.00000000
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12 0.00000000 0.00000000 0.07202108 0.00893979 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.43181532
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14 0.00115306 0.74981333 0.00000000 0.00000000 -0.43618125
|
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15 0.86580986 -0.00133144 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.10729482 0.86439270 0.00000000
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17 -0.00115306 -0.74981333 0.00000000 0.00000000 -0.43618125
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18 0.00000000 0.00000000 -0.86439270 -0.10729482 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.91177884
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20 -0.00056352 -0.36644622 0.00000000 0.00000000 0.34123323
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21 -0.42313564 0.00065070 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.05443715 -0.43855867 0.00000000
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23 0.00056352 0.36644622 0.00000000 0.00000000 0.34123323
|
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24 0.00000000 0.00000000 0.43855867 0.05443715 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.48943136
|
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26 0.00000000 0.00000000 0.01188166 -0.09572147 0.00000000
|
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27 0.00000000 0.00000000 0.04280794 0.00531364 0.00000000
|
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28 -0.00000202 -0.00131209 0.00000000 0.00000000 -0.19062690
|
||
29 0.00000000 0.00000000 0.00531364 -0.04280794 0.00000000
|
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30 -0.00151507 0.00000233 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00766196 -0.06172657 0.00000000
|
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32 0.00000000 0.00000000 0.09572147 0.01188166 0.00000000
|
||
33 0.00000202 0.00131209 0.00000000 0.00000000 -0.19062690
|
||
34 0.00000000 0.00000000 0.06172657 0.00766196 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.59076276
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.60207240
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.32388525
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.04143556
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13345903
|
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40 0.00000000 0.00000000 -0.01215825 0.09794977 0.00000000
|
||
41 0.00000000 0.00000000 -0.09794977 -0.01215825 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.35868748
|
||
43 0.00000000 0.00000000 0.03422935 -0.27575986 0.00000000
|
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44 0.00000000 0.00000000 0.27575986 0.03422935 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 1.29639016
|
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46 0.00000000 0.00000000 -0.00893978 0.07202101 0.00000000
|
||
47 0.00000000 0.00000000 -0.07202101 -0.00893978 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.43181531
|
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49 -0.00115308 -0.74982541 0.00000000 0.00000000 0.43618142
|
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50 -0.86582380 0.00133146 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.10729499 0.86439405 0.00000000
|
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52 0.00115308 0.74982541 0.00000000 0.00000000 0.43618142
|
||
53 0.00000000 0.00000000 -0.86439405 -0.10729499 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.91177917
|
||
55 0.00056353 0.36645208 0.00000000 0.00000000 -0.34123330
|
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56 0.42314241 -0.00065071 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.05443723 -0.43855931 0.00000000
|
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58 -0.00056353 -0.36645208 0.00000000 0.00000000 -0.34123330
|
||
59 0.00000000 0.00000000 0.43855931 0.05443723 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.48943152
|
||
61 0.00000000 0.00000000 -0.01188164 0.09572136 0.00000000
|
||
62 0.00000000 0.00000000 -0.04280790 -0.00531363 0.00000000
|
||
63 -0.00000202 -0.00131207 0.00000000 0.00000000 -0.19062687
|
||
64 0.00000000 0.00000000 -0.00531363 0.04280790 0.00000000
|
||
65 -0.00151505 0.00000233 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00766195 0.06172650 0.00000000
|
||
67 0.00000000 0.00000000 -0.09572136 -0.01188164 0.00000000
|
||
68 0.00000202 0.00131207 0.00000000 0.00000000 -0.19062687
|
||
69 0.00000000 0.00000000 -0.06172650 -0.00766195 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.59076268
|
||
61 62 63 64 65
|
||
1 2.02077313 -10.56744473 -10.09593565 -0.00000000 0.00000000
|
||
2 -0.51414638 2.26827478 2.28530704 0.00000000 0.00000000
|
||
3 -1.31837058 7.16148956 6.67391527 0.00000000 0.00000000
|
||
4 -0.54032563 2.72446583 2.69595797 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.06216389 -0.95201322
|
||
6 0.00000000 0.00000000 0.00000000 0.95201322 0.06216389
|
||
7 -0.99929549 -0.00579841 -0.10256818 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.41425697 6.34416705
|
||
9 0.00000000 0.00000000 0.00000000 -6.34416705 -0.41425697
|
||
10 6.47264941 0.02460780 0.87103822 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.02962828 -0.45374433
|
||
12 0.00000000 0.00000000 0.00000000 0.45374433 0.02962828
|
||
13 -0.48147072 0.04612014 -0.06645808 0.00000000 0.00000000
|
||
14 -0.08503932 0.47510477 0.39489879 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00081032 -0.01240967
|
||
17 -0.08503932 0.47510477 0.39489879 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.01240967 0.00081032
|
||
19 -0.00234933 0.38682362 0.41789665 0.00000000 0.00000000
|
||
20 0.15503098 -0.75490316 -0.65415721 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00092592 0.01418011
|
||
23 0.15503098 -0.75490316 -0.65415721 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.01418011 -0.00092592
|
||
25 0.11664624 -0.65625063 -0.69355268 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.23304545 -3.56899063
|
||
27 0.00000000 0.00000000 0.00000000 1.59610113 0.10422109
|
||
28 -1.60486804 -0.02084959 -0.22308286 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.10422109 -1.59610113
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.10377646 -1.58929175
|
||
32 0.00000000 0.00000000 0.00000000 3.56899063 0.23304545
|
||
33 -1.60486804 -0.02084959 -0.22308286 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.58929175 0.10377646
|
||
35 -3.60868207 -0.00692458 -0.51836755 0.00000000 0.00000000
|
||
36 2.02074775 10.00024270 -10.65805118 0.00000000 0.00000000
|
||
37 -0.51414097 -2.14006833 2.40578720 0.00000000 0.00000000
|
||
38 -1.31835342 -6.78627821 7.05510814 0.00000000 0.00000000
|
||
39 -0.54031897 -2.57314901 2.84074197 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.06216344 -0.95200629
|
||
41 0.00000000 0.00000000 0.00000000 0.95200629 0.06216344
|
||
42 0.99929444 -0.00018508 0.10273154 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.41425405 6.34412232
|
||
44 0.00000000 0.00000000 0.00000000 -6.34412232 -0.41425405
|
||
45 -6.47264320 -0.02302046 -0.87108058 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.02962805 -0.45374082
|
||
47 0.00000000 0.00000000 0.00000000 0.45374082 0.02962805
|
||
48 0.48147001 0.04968238 0.06383970 0.00000000 0.00000000
|
||
49 -0.08503816 -0.45282669 0.42025918 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00081033 0.01240982
|
||
52 -0.08503816 -0.45282669 0.42025918 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.01240982 -0.00081033
|
||
54 -0.00234838 -0.36342098 0.43840087 0.00000000 0.00000000
|
||
55 0.15502916 0.71804707 -0.69441297 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00092593 -0.01418026
|
||
58 0.15502916 0.71804707 -0.69441297 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.01418026 0.00092593
|
||
60 0.11664470 0.61738996 -0.72836131 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.23304382 -3.56896573
|
||
62 0.00000000 0.00000000 0.00000000 1.59609000 0.10422037
|
||
63 1.60486656 -0.00862986 0.22388828 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.10422037 -1.59609000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.10377573 -1.58928055
|
||
67 0.00000000 0.00000000 0.00000000 3.56896573 0.23304382
|
||
68 1.60486656 -0.00862986 0.22388828 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.58928055 0.10377573
|
||
70 3.60867866 0.02140756 0.51797117 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.26907336 -54.11128073 -54.87999260
|
||
2 0.00000000 0.00000000 0.10770749 26.23345473 26.48527346
|
||
3 0.00000000 0.00000000 0.24907962 31.87293310 32.60742908
|
||
4 0.00000000 0.00000000 -0.07489150 15.27360090 15.28231329
|
||
5 0.00284657 1.01786643 0.00000000 0.00000000 0.00000000
|
||
6 -1.01786643 0.00284657 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.21832525 0.07068787 0.00781099
|
||
8 -0.01840855 -6.58245339 0.00000000 0.00000000 0.00000000
|
||
9 6.58245339 -0.01840855 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 7.28089031 -0.22258312 -0.06191829
|
||
11 0.00144308 0.51600936 0.00000000 0.00000000 0.00000000
|
||
12 -0.51600936 0.00144308 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.69719133 0.00611832 0.06565784
|
||
14 0.00000000 0.00000000 -0.01764952 -3.50207066 -3.53407542
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00006218 -0.02223430 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01764952 -3.50207066 -3.53407542
|
||
18 0.02223430 -0.00006218 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.00994990 -3.50220280 -3.56401522
|
||
20 0.00000000 0.00000000 -0.01808010 -3.26564207 -3.39044668
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00006368 0.02277188 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01808010 -3.26564207 -3.39044668
|
||
24 -0.02277188 0.00006368 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.06196759 -3.31146000 -3.29586697
|
||
26 0.01025017 3.66521439 0.00000000 0.00000000 0.00000000
|
||
27 -1.63913370 0.00458402 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.78076229 0.03976775 0.00870867
|
||
29 0.00458402 1.63913370 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00461079 1.64870750 0.00000000 0.00000000 0.00000000
|
||
32 -3.66521439 0.01025017 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.78076229 0.03976775 0.00870867
|
||
34 -1.64870750 0.00461079 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.98178991 0.08350197 0.04213774
|
||
36 0.00000000 0.00000000 0.26907311 -54.11126419 54.88000889
|
||
37 0.00000000 0.00000000 -0.10770739 26.23344675 -26.48528136
|
||
38 0.00000000 0.00000000 -0.24907947 31.87292327 -32.60743867
|
||
39 0.00000000 0.00000000 0.07489156 15.27359629 -15.28231789
|
||
40 -0.00284659 -1.01787288 0.00000000 0.00000000 0.00000000
|
||
41 1.01787288 -0.00284659 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.21832607 -0.07068787 0.00781102
|
||
43 0.01840867 6.58249649 0.00000000 0.00000000 0.00000000
|
||
44 -6.58249649 0.01840867 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.28089575 0.22258311 -0.06191836
|
||
46 -0.00144308 -0.51601244 0.00000000 0.00000000 0.00000000
|
||
47 0.51601244 -0.00144308 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.69719173 -0.00611830 0.06565784
|
||
49 0.00000000 0.00000000 0.01764953 -3.50206960 3.53407648
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00006218 -0.02223422 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01764953 -3.50206960 3.53407648
|
||
53 0.02223422 -0.00006218 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00994985 -3.50220173 3.56401627
|
||
55 0.00000000 0.00000000 0.01808006 -3.26564105 3.39044766
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00006368 0.02277179 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01808006 -3.26564105 3.39044766
|
||
59 -0.02277179 0.00006368 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.06196759 -3.31145900 3.29586796
|
||
61 -0.01025024 -3.66523864 0.00000000 0.00000000 0.00000000
|
||
62 1.63914455 -0.00458405 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.78076365 -0.03976775 0.00870868
|
||
64 -0.00458405 -1.63914455 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00461082 -1.64871830 0.00000000 0.00000000 0.00000000
|
||
67 3.66523864 -0.01025024 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.78076365 -0.03976775 0.00870868
|
||
69 1.64871830 -0.00461082 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.98179296 -0.08350196 0.04213776
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49805193 -0.54985448 -0.04498508 -0.06602308 0.00000000
|
||
2 0.00535850 -0.02769105 -0.25460681 0.27407457 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.48609472
|
||
61 0.00000000 0.00000000 -0.01324965 -0.09616362 0.00000000
|
||
62 0.00000000 0.00000000 -0.04300568 0.00592542 0.00000000
|
||
63 -0.00000118 0.00132616 0.00000000 0.00000000 -0.18993739
|
||
64 0.00000000 0.00000000 -0.00592542 -0.04300568 0.00000000
|
||
65 -0.00153132 -0.00000136 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00850476 -0.06172608 0.00000000
|
||
67 0.00000000 0.00000000 -0.09616362 0.01324965 0.00000000
|
||
68 0.00000118 -0.00132616 0.00000000 0.00000000 -0.18993739
|
||
69 0.00000000 0.00000000 -0.06172608 0.00850476 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.58789515
|
||
61 62 63 64 65
|
||
1 -1.10410648 -10.51954566 -10.26348358 0.00000000 0.00000000
|
||
2 0.30622747 2.37748564 2.19525991 -0.00000000 0.00000000
|
||
3 0.71094316 6.94276493 6.94386883 -0.00000000 0.00000000
|
||
4 0.29598660 2.80892899 2.64675278 -0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.07569736 -0.93811421
|
||
6 0.00000000 0.00000000 0.00000000 -0.93811421 0.07569736
|
||
7 0.99097864 -0.01444844 -0.00305561 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.50826157 6.29886454
|
||
9 0.00000000 0.00000000 0.00000000 6.29886454 -0.50826157
|
||
10 -6.48361089 0.30094961 0.00021790 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.03630321 -0.44990424
|
||
12 0.00000000 0.00000000 0.00000000 -0.44990424 0.03630321
|
||
13 0.48168694 -0.02261512 0.04718327 0.00000000 0.00000000
|
||
14 0.04892057 0.41531048 0.46400250 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00099515 -0.01233285
|
||
17 0.04892057 0.41531048 0.46400250 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.01233285 0.00099515
|
||
19 -0.03451674 0.42842629 0.37717353 0.00000000 0.00000000
|
||
20 -0.09463642 -0.67939403 -0.72785528 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00113406 0.01405440
|
||
23 -0.09463642 -0.67939403 -0.72785528 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01405440 -0.00113406
|
||
25 -0.05365409 -0.71219044 -0.62997153 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.28610452 -3.54568142
|
||
27 0.00000000 0.00000000 0.00000000 -1.58567694 0.12794983
|
||
28 1.60928536 -0.08213118 -0.01429459 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.12794983 -1.58567694
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.12740614 -1.57893899
|
||
32 0.00000000 0.00000000 -0.00000000 -3.54568142 0.28610452
|
||
33 1.60928536 -0.08213118 -0.01429459 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.57893899 0.12740614
|
||
35 3.61985401 -0.20009749 0.00759697 0.00000000 0.00000000
|
||
36 -1.10409824 -10.49275930 10.29086769 0.00000000 0.00000000
|
||
37 0.30622575 2.37175587 -2.20144937 0.00000000 0.00000000
|
||
38 0.71093766 6.92464287 -6.96194135 0.00000000 0.00000000
|
||
39 0.29598433 2.80202100 -2.65406522 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.07569670 -0.93810604
|
||
41 0.00000000 0.00000000 0.00000000 -0.93810604 0.07569670
|
||
42 -0.99097738 0.01444034 -0.00309244 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.50825728 6.29881147
|
||
44 0.00000000 0.00000000 0.00000000 6.29881147 -0.50825728
|
||
45 6.48360342 -0.30094750 0.00099695 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.03630288 -0.44990008
|
||
47 0.00000000 0.00000000 0.00000000 -0.44990008 0.03630288
|
||
48 -0.48168618 0.02273797 0.04712457 0.00000000 0.00000000
|
||
49 0.04892018 0.41409969 -0.46508342 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00099516 0.01233303
|
||
52 0.04892018 0.41409969 -0.46508342 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.01233303 -0.00099516
|
||
54 -0.03451707 0.42744179 -0.37828886 0.00000000 0.00000000
|
||
55 -0.09463583 -0.67749463 0.72962364 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00113408 -0.01405459
|
||
58 -0.09463583 -0.67749463 0.72962364 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01405459 0.00113408
|
||
60 -0.05365362 -0.71054605 0.63182566 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.28610213 -3.54565186
|
||
62 0.00000000 0.00000000 0.00000000 -1.58566372 0.12794876
|
||
63 -1.60928355 0.08209351 -0.01450728 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.12794876 -1.58566372
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.12740507 -1.57892570
|
||
67 0.00000000 -0.00000000 -0.00000000 -3.54565186 0.28610213
|
||
68 -1.60928355 0.08209351 -0.01450728 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.57892570 0.12740507
|
||
70 -3.61984992 0.20011633 0.00707840 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.27094937 -54.11319622 -54.88193194
|
||
2 0.00000000 0.00000000 -0.10812286 26.23368170 26.48551496
|
||
3 0.00000000 0.00000000 -0.24976869 31.87333858 32.60788074
|
||
4 0.00000000 0.00000000 0.07322982 15.27427261 15.28301243
|
||
5 -0.00625281 1.00452023 0.00000000 0.00000000 0.00000000
|
||
6 1.00452023 0.00625281 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.20396518 0.07074189 0.00786645
|
||
8 0.04072475 -6.54246883 0.00000000 0.00000000 0.00000000
|
||
9 -6.54246883 -0.04072475 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.23758548 -0.22274065 -0.06215263
|
||
11 -0.00318806 0.51216458 0.00000000 0.00000000 0.00000000
|
||
12 0.51216458 0.00318806 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.69192352 0.00614220 0.06569725
|
||
14 0.00000000 0.00000000 0.01740886 -3.50196976 -3.53397039
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00013690 -0.02199312 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01740886 -3.50196976 -3.53397039
|
||
18 -0.02199312 -0.00013690 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.01017770 -3.50210224 -3.56391790
|
||
20 0.00000000 0.00000000 0.01831103 -3.26540627 -3.39022315
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00014018 0.02251971 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01831103 -3.26540627 -3.39022315
|
||
24 0.02251971 0.00014018 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.06150145 -3.31122219 -3.29565237
|
||
26 -0.02269044 3.64524032 0.00000000 0.00000000 0.00000000
|
||
27 1.63020103 0.01014747 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.77129027 0.03980313 0.00875732
|
||
29 -0.01014747 1.63020103 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.01020646 1.63967673 0.00000000 0.00000000 0.00000000
|
||
32 3.64524032 0.02269044 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.77129027 0.03980313 0.00875732
|
||
34 1.63967673 0.01020646 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.96053081 0.08356473 0.04225089
|
||
36 0.00000000 0.00000000 -0.27094902 -54.11317891 54.88194899
|
||
37 0.00000000 0.00000000 0.10812273 26.23367335 -26.48552323
|
||
38 0.00000000 0.00000000 0.24976848 31.87332829 -32.60789078
|
||
39 0.00000000 0.00000000 -0.07322991 15.27426779 -15.28301725
|
||
40 0.00625286 -1.00452782 0.00000000 0.00000000 0.00000000
|
||
41 -1.00452782 -0.00625286 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.20396614 -0.07074189 0.00786647
|
||
43 -0.04072507 6.54251998 0.00000000 0.00000000 0.00000000
|
||
44 6.54251998 0.04072507 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.23759193 0.22274064 -0.06215271
|
||
46 0.00318808 -0.51216824 0.00000000 0.00000000 0.00000000
|
||
47 -0.51216824 -0.00318808 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.69192400 -0.00614218 0.06569726
|
||
49 0.00000000 0.00000000 -0.01740888 -3.50196865 3.53397150
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00013690 -0.02199303 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01740888 -3.50196865 3.53397150
|
||
53 -0.02199303 -0.00013690 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.01017764 -3.50210112 3.56391900
|
||
55 0.00000000 0.00000000 -0.01831098 -3.26540520 3.39022418
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00014018 0.02251960 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01831098 -3.26540520 3.39022418
|
||
59 0.02251960 0.00014018 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.06150145 -3.31122115 3.29565341
|
||
61 0.02269062 -3.64526912 0.00000000 0.00000000 0.00000000
|
||
62 -1.63021391 -0.01014755 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.77129187 -0.03980313 0.00875733
|
||
64 0.01014755 -1.63021391 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01020654 -1.63968956 0.00000000 0.00000000 0.00000000
|
||
67 -3.64526912 -0.02269062 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.77129187 -0.03980313 0.00875733
|
||
69 -1.63968956 -0.01020654 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.96053443 -0.08356472 0.04225091
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.53731174
|
||
2 -0.46432096
|
||
3 0.24401420
|
||
4 0.25821059
|
||
5 0.42241635
|
||
6 0.42772929
|
||
7 0.42772929
|
||
8 0.53577767
|
||
9 0.53577767
|
||
10 0.75577520
|
||
11 1.08774651
|
||
12 1.17413684
|
||
13 1.79212926
|
||
14 1.79212926
|
||
15 1.84558952
|
||
16 1.84558952
|
||
17 1.88645037
|
||
18 1.88669341
|
||
19 1.98362692
|
||
20 2.01009907
|
||
21 2.01009907
|
||
22 2.05947495
|
||
23 2.05947495
|
||
24 2.07721024
|
||
25 2.07721024
|
||
26 2.18654344
|
||
27 2.18654344
|
||
28 2.61667012
|
||
29 3.08941774
|
||
30 3.09270799
|
||
31 4.39927363
|
||
32 4.41846124
|
||
33 4.41846124
|
||
34 4.46495215
|
||
35 4.46495215
|
||
36 4.66488937
|
||
37 6.04454231
|
||
38 6.05192856
|
||
39 6.05192856
|
||
40 6.05526426
|
||
41 6.05526426
|
||
42 6.05647450
|
||
43 6.05647450
|
||
44 6.05654520
|
||
45 6.05654520
|
||
46 6.05689907
|
||
47 6.05689907
|
||
48 6.06724490
|
||
49 6.06724490
|
||
50 6.11892123
|
||
51 8.03136300
|
||
52 8.07415597
|
||
53 8.07415597
|
||
54 8.11746694
|
||
55 8.11746694
|
||
56 8.12928106
|
||
57 8.12928106
|
||
58 8.19420376
|
||
59 8.19420376
|
||
60 8.50496133
|
||
61 9.64575274
|
||
62 9.66302591
|
||
63 9.66303003
|
||
64 9.69393513
|
||
65 9.69393513
|
||
66 9.72213748
|
||
67 9.72213748
|
||
68 9.86877144
|
||
69 22.32524593
|
||
70 22.85691746
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02006965
|
||
2 0.09368078
|
||
3 0.34247373
|
||
4 0.36888379
|
||
5 0.49439389
|
||
6 0.49439389
|
||
7 0.51416006
|
||
8 0.60371351
|
||
9 0.60371351
|
||
10 0.81919093
|
||
11 1.19338090
|
||
12 1.26239368
|
||
13 1.86313490
|
||
14 1.86313490
|
||
15 1.91290524
|
||
16 1.91290524
|
||
17 1.93742206
|
||
18 1.95654516
|
||
19 2.04553490
|
||
20 2.05683845
|
||
21 2.05683845
|
||
22 2.10478022
|
||
23 2.10478022
|
||
24 2.12237791
|
||
25 2.12237791
|
||
26 2.23201555
|
||
27 2.23201555
|
||
28 2.66071493
|
||
29 3.16367544
|
||
30 3.16850459
|
||
31 4.44715187
|
||
32 4.46757841
|
||
33 4.46757841
|
||
34 4.51344754
|
||
35 4.51344754
|
||
36 4.71226914
|
||
37 6.07698621
|
||
38 6.08423447
|
||
39 6.08423447
|
||
40 6.08741480
|
||
41 6.08741480
|
||
42 6.08858820
|
||
43 6.08858820
|
||
44 6.08865614
|
||
45 6.08865614
|
||
46 6.08898830
|
||
47 6.08898830
|
||
48 6.09923563
|
||
49 6.09923563
|
||
50 6.15078469
|
||
51 8.07696091
|
||
52 8.11941148
|
||
53 8.11941148
|
||
54 8.16234249
|
||
55 8.16234249
|
||
56 8.17405162
|
||
57 8.17405162
|
||
58 8.23850995
|
||
59 8.23850995
|
||
60 8.54723002
|
||
61 9.69025464
|
||
62 9.72556068
|
||
63 9.72566850
|
||
64 9.73778511
|
||
65 9.73778511
|
||
66 9.76567150
|
||
67 9.76567150
|
||
68 9.91094633
|
||
69 22.33759597
|
||
70 22.86933034
|
||
|
||
Total CPU time for UHF = 1.191 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.889 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 | 0.725585 | 19.744177 |
|
||
| 2 | 0.739057 | 20.110767 |
|
||
| 3 | 0.812437 | 22.107542 |
|
||
| 4 | 0.818608 | 22.275456 |
|
||
| 5 | 0.914162 | 24.875610 |
|
||
| 6 | 0.914162 | 24.875610 |
|
||
| 7 | 0.922353 | 25.098506 |
|
||
| 8 | 0.980124 | 26.670529 |
|
||
| 9 | 0.980124 | 26.670529 |
|
||
| 10 | 1.002252 | 27.272663 |
|
||
| 11 | 1.059184 | 28.821873 |
|
||
| 12 | 1.059184 | 28.821873 |
|
||
| 13 | 1.105617 | 30.085380 |
|
||
| 14 | 1.105617 | 30.085380 |
|
||
| 15 | 1.258766 | 34.252770 |
|
||
| 16 | 1.320489 | 35.932327 |
|
||
| 17 | 1.589374 | 43.249074 |
|
||
| 18 | 1.633684 | 44.454802 |
|
||
| 19 | 1.707869 | 46.473473 |
|
||
| 20 | 1.753955 | 47.727547 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.620997 0.546123| 0.100199 -0.838146| 0.961804 0.980673| -14.524625 -0.275824|
|
||
| 2| -12.634817 2.549184| 0.005263 -0.796717| 0.964544 0.981318| -12.629740 1.767351|
|
||
| 3| 6.639965 9.319185| -0.156273 -0.862857| 0.994197 0.973642| 6.484599 8.479071|
|
||
| 4| 7.026268 10.037839| -0.136042 -1.061742| 0.994850 0.967328| 6.890927 9.010786|
|
||
| 5| 11.494534 13.453143| -0.408761 -0.587796| 0.986573 0.979068| 11.091262 12.877650|
|
||
| 6| 11.639107 13.453143| -0.309390 -0.587796| 0.989841 0.979068| 11.332860 12.877650|
|
||
| 7| 11.639107 13.991008| -0.309390 -0.805139| 0.989841 0.971300| 11.332860 13.208977|
|
||
| 8| 14.579253 16.427881| -0.345019 -0.655261| 0.988792 0.973429| 14.238100 15.790031|
|
||
| 9| 14.579253 16.427881| -0.345019 -0.655261| 0.988792 0.973429| 14.238100 15.790031|
|
||
| 10| 20.565691 22.291321| -0.471789 -1.007554| 0.982005 0.687040| 20.102391 21.599091|
|
||
| 11| 29.599090 32.473548| -0.042034 1.970319| 0.314886 0.068837| 29.585854 32.609179|
|
||
| 12| 31.949891 34.351482| -0.346019 -1.442620| 0.381736 0.214271| 31.817803 34.042370|
|
||
| 13| 48.766321 50.698483| -0.773413 -0.931546| 0.926981 0.909816| 48.049382 49.850947|
|
||
| 14| 48.766321 50.698483| -0.773413 -0.931546| 0.926981 0.909816| 48.049382 49.850947|
|
||
| 15| 50.221049 52.052803| -0.698155 -0.853497| 0.800361 0.776264| 49.662273 51.390264|
|
||
| 16| 50.221049 52.052803| -0.698155 -0.853497| 0.800361 0.776264| 49.662273 51.390264|
|
||
| 17| 51.332929 52.719939| -0.630575 -0.609998| 0.727947 0.731926| 50.873904 52.273466|
|
||
| 18| 51.339543 53.240306| -1.025778 -1.175026| 0.841531 0.829285| 50.476319 52.265874|
|
||
| 19| 53.977238 55.661840| -0.806003 -0.909744| 0.796453 0.695318| 53.335294 55.029279|
|
||
| 20| 54.697582 55.969425| -0.344962 -0.430410| 0.896160 0.882840| 54.388441 55.589441|
|
||
| 21| 54.697582 55.969425| -0.344962 -0.430410| 0.896160 0.882840| 54.388441 55.589441|
|
||
| 22| 56.041168 57.273987| -0.565056 -0.664665| 0.953056 0.948049| 55.502638 56.643852|
|
||
| 23| 56.041168 57.273987| -0.565056 -0.664665| 0.953056 0.948049| 55.502638 56.643852|
|
||
| 24| 56.523770 57.752845| -0.576969 -0.677726| 0.951725 0.946511| 55.974653 57.111370|
|
||
| 25| 56.523770 57.752845| -0.576969 -0.677726| 0.951725 0.946511| 55.974653 57.111370|
|
||
| 26| 59.498878 60.736237| -0.719772 -1.008837| 0.572571 0.741417| 59.086757 59.988268|
|
||
| 27| 59.498878 60.736237| -0.719772 -1.008837| 0.572571 0.741417| 59.086757 59.988268|
|
||
| 28| 71.203221 72.401741| -1.470154 -2.065739| 0.231893 0.209164| 70.862303 71.969662|
|
||
| 29| 84.067339 86.087994| -0.117707 -0.207175| 0.650437 0.535420| 83.990778 85.977068|
|
||
| 30| 84.156871 86.219401| -0.158753 -0.401830| 0.482366 0.510268| 84.080294 86.014360|
|
||
| 31| 119.710333 121.013166| -0.841042 -0.112874| 0.303448 0.283049| 119.455120 120.981217|
|
||
| 32| 120.232454 121.569001| -0.605537 -0.651519| 0.895866 0.862866| 119.689974 121.006827|
|
||
| 33| 120.232454 121.569001| -0.605537 -0.651519| 0.895866 0.862866| 119.689974 121.006827|
|
||
| 34| 121.497536 122.817163| -0.711908 -0.743169| 0.796080 0.808739| 120.930800 122.216133|
|
||
| 35| 121.497536 122.817163| -0.711908 -0.743169| 0.796080 0.808739| 120.930800 122.216133|
|
||
| 36| 126.938105 128.227375| -0.853951 -0.941723| 0.915711 0.912074| 126.156133 127.368453|
|
||
| 37| 164.480374 165.363218| -0.682977 -0.709799| 0.932830 0.944371| 163.843273 164.692904|
|
||
| 38| 164.681364 165.560453| -0.770170 -0.792544| 0.862885 0.936267| 164.016796 164.818419|
|
||
| 39| 164.681364 165.560453| -0.770170 -0.792544| 0.862885 0.936267| 164.016796 164.818419|
|
||
| 40| 164.772133 165.646994| -0.779293 -0.818354| 0.959311 0.957100| 164.024549 164.863747|
|
||
| 41| 164.772133 165.646994| -0.779293 -0.818354| 0.959311 0.957100| 164.024549 164.863747|
|
||
| 42| 164.805066 165.678924| -0.778207 -0.817668| 0.959946 0.957747| 164.058029 164.895805|
|
||
| 43| 164.805066 165.678924| -0.778207 -0.817668| 0.959946 0.957747| 164.058029 164.895805|
|
||
| 44| 164.806989 165.680772| -0.778148 -0.817602| 0.959937 0.957738| 164.060016 164.897724|
|
||
| 45| 164.806989 165.680772| -0.778148 -0.817602| 0.959937 0.957738| 164.060016 164.897724|
|
||
| 46| 164.816619 165.689811| -0.781172 -0.820132| 0.959146 0.956944| 164.067360 164.904991|
|
||
| 47| 164.816619 165.689811| -0.781172 -0.820132| 0.959146 0.956944| 164.067360 164.904991|
|
||
| 48| 165.098143 165.968655| -0.766050 -0.802012| 0.954244 0.950567| 164.367144 165.206289|
|
||
| 49| 165.098143 165.968655| -0.766050 -0.802012| 0.954244 0.950567| 164.367144 165.206289|
|
||
| 50| 166.504328 167.371377| -0.824508 -0.856497| 0.939009 0.947800| 165.730107 166.559589|
|
||
| 51| 218.544519 219.785301| -1.677307 -1.745934| 0.874305 0.881763| 217.078041 218.245802|
|
||
| 52| 219.708975 220.940440| -1.982642 -2.064597| 0.873134 0.876970| 217.977863 219.129851|
|
||
| 53| 219.708975 220.940440| -1.982642 -2.064597| 0.873134 0.876970| 217.977863 219.129851|
|
||
| 54| 220.887526 222.108652| -2.191822 -2.287836| 0.869599 0.862766| 218.981520 220.134786|
|
||
| 55| 220.887526 222.108652| -2.191822 -2.287836| 0.869599 0.862766| 218.981520 220.134786|
|
||
| 56| 221.209005 222.427274| -2.234369 -2.332673| 0.864442 0.857147| 219.277522 220.427830|
|
||
| 57| 221.209005 222.427274| -2.234369 -2.332673| 0.864442 0.857147| 219.277522 220.427830|
|
||
| 58| 222.975642 224.181274| -2.407654 -2.517385| 0.832184 0.820025| 220.972031 222.116955|
|
||
| 59| 222.975642 224.181274| -2.407654 -2.517385| 0.832184 0.820025| 220.972031 222.116955|
|
||
| 60| 231.431786 232.581976| -1.147745 -2.159429| 0.119682 0.140583| 231.294421 232.278397|
|
||
| 61| 262.474301 263.685260| -1.572881 -1.604942| 0.922367 0.924271| 261.023528 262.201858|
|
||
| 62| 262.944328 264.645986| -2.727424 -2.911371| 0.837191 0.848334| 260.660952 262.176173|
|
||
| 63| 262.944440 264.648920| -2.763765 -2.896080| 0.817225 0.844843| 260.685823 262.202186|
|
||
| 64| 263.785411 264.978630| -1.667265 -1.735392| 0.917426 0.910805| 262.255818 263.398026|
|
||
| 65| 263.785411 264.978630| -1.667265 -1.735392| 0.917426 0.910805| 262.255818 263.398026|
|
||
| 66| 264.552836 265.737457| -1.736925 -1.774403| 0.834749 0.835152| 263.102940 264.255561|
|
||
| 67| 264.552836 265.737457| -1.736925 -1.774403| 0.834749 0.835152| 263.102940 264.255561|
|
||
| 68| 268.542949 269.690586| -1.898486 -1.976316| 0.900333 0.894042| 266.833679 267.923676|
|
||
| 69| 607.500885 607.836947| -0.848381 -0.851369| 0.973064 0.972855| 606.675356 607.008688|
|
||
| 70| 621.968404 622.306176| -1.667640 -1.668199| 0.873974 0.868376| 620.510930 620.857553|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.275824 eV
|
||
UG0W0 HOMO-LUMO gap : -0.275824 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.024058 au
|
||
RPA@UG0W0 correlation energy: -0.028719 au
|
||
GM@UG0W0 total energy : -1.050293 au
|
||
GM@UG0W0 correlation energy: -0.054955 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.010365 | 0.282054 |
|
||
| 2 | 0.024604 | 0.669508 |
|
||
| 3 | 0.307642 | 8.371376 |
|
||
| 4 | 0.325530 | 8.858121 |
|
||
| 5 | 0.448100 | 12.193432 |
|
||
| 6 | 0.450819 | 12.267412 |
|
||
| 7 | 0.570737 | 15.530556 |
|
||
| 8 | 0.570737 | 15.530556 |
|
||
| 9 | 0.598015 | 16.272808 |
|
||
| 10 | 0.598015 | 16.272808 |
|
||
| 11 | 0.601323 | 16.362828 |
|
||
| 12 | 0.621992 | 16.925252 |
|
||
| 13 | 0.637821 | 17.355982 |
|
||
| 14 | 0.660208 | 17.965174 |
|
||
| 15 | 0.813672 | 22.141134 |
|
||
| 16 | 0.813672 | 22.141134 |
|
||
| 17 | 0.845609 | 23.010198 |
|
||
| 18 | 0.845609 | 23.010198 |
|
||
| 19 | 0.963487 | 26.217818 |
|
||
| 20 | 1.024801 | 27.886246 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.282054 eV f = 0.0000 <S**2> = 0.0062
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.465684
|
||
1A -> 4B = -0.252419
|
||
2A -> 1B = -0.796776
|
||
2A -> 3B = -0.269463
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.669508 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.665266
|
||
1A -> 3B = 0.246972
|
||
2A -> 2B = 0.623690
|
||
2A -> 4B = 0.309400
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.371376 eV f = 0.0000 <S**2> = 0.1731
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.688624
|
||
1A -> 7B = 0.150072
|
||
2A -> 2B = -0.699112
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.858121 eV f = 0.0000 <S**2> = 0.2027
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.756782
|
||
1A -> 4B = -0.225983
|
||
2A -> 1B = 0.572403
|
||
2A -> 3B = -0.108991
|
||
2A -> 7B = 0.183204
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.193432 eV f = 0.0000 <S**2> = 0.9704
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.370180
|
||
1A -> 4B = 0.428006
|
||
2A -> 1B = -0.190112
|
||
2A -> 3B = 0.786256
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.267412 eV f = 0.0000 <S**2> = 0.9956
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.269995
|
||
1A -> 3B = -0.546356
|
||
2A -> 2B = 0.301555
|
||
2A -> 4B = -0.718546
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.530556 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.423715
|
||
2A -> 5B = 0.789824
|
||
2A -> 6B = -0.436904
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.530556 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.423715
|
||
2A -> 5B = -0.436904
|
||
2A -> 6B = -0.789824
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.272808 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.768187
|
||
2A -> 8B = 0.320008
|
||
2A -> 9B = -0.547773
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.272808 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.768187
|
||
2A -> 8B = 0.547773
|
||
2A -> 9B = 0.320008
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.362828 eV f = 0.0000 <S**2> = 0.9699
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.241703
|
||
1A -> 4B = -0.150755
|
||
1A -> 10B = -0.208028
|
||
2A -> 7B = 0.929195
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.925252 eV f = 0.0000 <S**2> = 0.9520
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.729394
|
||
1A -> 7B = 0.356925
|
||
2A -> 2B = 0.128435
|
||
2A -> 4B = -0.552589
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.355982 eV f = 0.0000 <S**2> = 0.8671
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.119940
|
||
1A -> 4B = 0.810165
|
||
1A -> 10B = -0.103475
|
||
2A -> 3B = -0.531959
|
||
2A -> 7B = 0.182652
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.965174 eV f = 0.0000 <S**2> = 0.8980
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.306450
|
||
1A -> 7B = 0.861270
|
||
2A -> 2B = 0.119393
|
||
2A -> 4B = 0.233799
|
||
2A -> 10B = -0.300018
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.141134 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.632022
|
||
2A -> 8B = -0.504120
|
||
2A -> 9B = 0.582410
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.141134 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.632022
|
||
2A -> 8B = 0.582410
|
||
2A -> 9B = 0.504120
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.010198 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.900628
|
||
2A -> 5B = 0.370399
|
||
2A -> 6B = -0.214853
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.010198 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.900628
|
||
2A -> 5B = 0.214853
|
||
2A -> 6B = 0.370399
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 26.217818 eV f = 0.0000 <S**2> = 0.9976
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.307428
|
||
1A -> 11B = -0.105576
|
||
2A -> 10B = -0.938908
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 27.886246 eV f = 0.0000 <S**2> = 0.9978
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.958119
|
||
2A -> 7B = 0.221462
|
||
2A -> 11B = 0.130434
|
||
|
||
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 = -0.9953382090
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.485 seconds
|
||
|
||
Total CPU time for QuAcK = 17.692 seconds
|
||
|