2687 lines
195 KiB
Plaintext
2687 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.306632 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 6.0471236015
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------------------
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Nuclear repulsion energy = 0.1653678783
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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
|
||
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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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.952 seconds
|
||
|
||
|
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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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|
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----------------------------------------------------------
|
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9916498525 | -0.6235218730 | 1.000000 |
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||
| 2 | -0.9986371666 | -0.6257119899 | 0.015431 |
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||
| 3 | -0.9994336384 | -0.6260044467 | 0.006295 |
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||
| 4 | -0.9995425665 | -0.6260899491 | 0.002526 |
|
||
| 5 | -0.9995585332 | -0.6261231639 | 0.001005 |
|
||
| 6 | -0.9995609336 | -0.6261365769 | 0.000398 |
|
||
| 7 | -0.9995612983 | -0.6261419704 | 0.000158 |
|
||
| 8 | -0.9995613541 | -0.6261441243 | 0.000062 |
|
||
| 9 | -0.9995613627 | -0.6261449804 | 0.000025 |
|
||
| 10 | -0.9995613640 | -0.6261453197 | 0.000010 |
|
||
| 11 | -0.9995613642 | -0.6261454539 | 0.000004 |
|
||
| 12 | -0.9995613642 | -0.6261455070 | 0.000002 |
|
||
| 13 | -0.9995613642 | -0.6261455279 | 0.000001 |
|
||
| 14 | -0.9995613642 | -0.6261455362 | 0.000000 |
|
||
| 15 | -0.9995613642 | -0.6261455394 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3297707768 au
|
||
One-electron a energy: -1.3297707768 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0027222598 au
|
||
Kinetic a energy: 1.0027222598 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3324930366 au
|
||
Potential a energy: -2.3324930366 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1648415342 au
|
||
Two-electron aa energy: 0.1648415342 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7909870736 au
|
||
Hartree aa energy: 0.7909870736 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6261455394 au
|
||
Exchange a energy: -0.6261455394 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1649292426 au
|
||
Nuclear repulsion: 0.1653678783 au
|
||
UHF energy: -0.9995613642 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.353758 eV
|
||
UHF LUMO a energy: 6.328672 eV
|
||
UHF HOMOa-LUMOa gap: 19.682430 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.793369 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 -0.70380607 0.72676775 -0.00292700 -0.08009086 -0.12669740
|
||
2 0.00362748 -0.00327202 -0.14832168 -0.18929322 -0.05080432
|
||
3 0.00580026 -0.00466415 1.69391223 1.94155448 0.55536914
|
||
4 0.00593495 0.00232125 -1.25405964 -1.60753420 -0.28670383
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00047181 -0.00031986 -0.01900899 0.04000934 0.55253927
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00127489 0.00068923 0.06513367 -0.13985411 -1.99951019
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00139532 -0.00139602 -0.05847544 0.10250395 1.05837473
|
||
14 -0.00051035 0.00050071 -0.01596306 -0.01733405 -0.00472570
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00051035 0.00050071 -0.01596306 -0.01733405 -0.00472570
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00047597 0.00052477 -0.01696780 -0.01592148 -0.00939664
|
||
20 -0.00048910 0.00079356 -0.18244007 -0.19993198 -0.07582481
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00048910 0.00079356 -0.18244007 -0.19993198 -0.07582481
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00077521 0.00053474 -0.17960057 -0.20406059 -0.05560813
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00025843 -0.00015356 -0.01209009 0.02584848 0.36021938
|
||
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 -0.00025843 -0.00015356 -0.01209009 0.02584848 0.36021938
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00063626 -0.00039627 -0.02647234 0.05698529 0.80728112
|
||
36 -0.70380511 -0.72676888 -0.00292713 0.08009087 -0.12669737
|
||
37 0.00362745 0.00327202 -0.14832159 0.18929328 -0.05080447
|
||
38 0.00580026 0.00466407 1.69391126 -1.94155515 0.55537040
|
||
39 0.00593509 -0.00232102 -1.25405885 1.60753472 -0.28670477
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00047176 -0.00031994 0.01900903 0.04000909 -0.55253911
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00127475 0.00068951 -0.06513382 -0.13985322 1.99950959
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00139517 -0.00139623 0.05847553 0.10250348 -1.05837432
|
||
49 -0.00051035 -0.00050071 -0.01596305 0.01733406 -0.00472570
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00051035 -0.00050071 -0.01596305 0.01733406 -0.00472570
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00047597 -0.00052477 -0.01696779 0.01592148 -0.00939665
|
||
55 -0.00048911 -0.00079356 -0.18243997 0.19993205 -0.07582495
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00048911 -0.00079356 -0.18243997 0.19993205 -0.07582495
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00077522 -0.00053474 -0.17960047 0.20406067 -0.05560826
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00025840 -0.00015361 0.01209011 0.02584832 -0.36021927
|
||
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 0.00025840 -0.00015361 0.01209011 0.02584832 -0.36021927
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00063620 -0.00039638 0.02647239 0.05698493 -0.80728088
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.02116544
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05702985
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.56713326
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.53166103
|
||
5 -0.39843541 -0.34916411 0.12073085 0.48898195 0.00000000
|
||
6 0.34916411 -0.39843541 -0.48898195 0.12073085 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43976319
|
||
8 1.43886649 1.26093345 -0.43561764 -1.76433082 0.00000000
|
||
9 -1.26093345 1.43886649 1.76433082 -0.43561764 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.58083647
|
||
11 -0.79955255 -0.70067832 0.25272965 1.02360111 0.00000000
|
||
12 0.70067832 -0.79955255 -1.02360111 0.25272965 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.05526824
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00215170
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00045651 0.00040006 0.00014099 0.00057103 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00215170
|
||
18 -0.00040006 0.00045651 -0.00057103 0.00014099 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00814690
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06554669
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00197034 -0.00172668 -0.00060634 -0.00245578 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06554669
|
||
24 0.00172668 -0.00197034 0.00245578 -0.00060634 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03745779
|
||
26 -0.58053205 -0.50874232 0.17546782 0.71067662 0.00000000
|
||
27 0.22751648 -0.25962182 -0.31782425 0.07847159 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399623
|
||
29 -0.25962182 -0.22751648 0.07847159 0.31782425 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.25977607 -0.22765166 0.07842372 0.31763034 0.00000000
|
||
32 0.50874232 -0.58053205 -0.71067662 0.17546782 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399623
|
||
34 0.22765166 -0.25977607 -0.31763034 0.07842372 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63325954
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02116540
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05702977
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.56713270
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.53166084
|
||
40 -0.39843405 -0.34916292 -0.12073132 -0.48898384 0.00000000
|
||
41 0.34916292 -0.39843405 0.48898384 -0.12073132 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.43976348
|
||
43 1.43886160 1.26092917 0.43561933 1.76433766 0.00000000
|
||
44 -1.26092917 1.43886160 -1.76433766 0.43561933 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.58083753
|
||
46 -0.79954969 -0.70067581 -0.25273058 -1.02360488 0.00000000
|
||
47 0.70067581 -0.79954969 1.02360488 -0.25273058 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.05526874
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00215170
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00045651 -0.00040006 0.00014099 0.00057103 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00215170
|
||
53 0.00040006 -0.00045651 -0.00057103 0.00014099 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00814689
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06554661
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00197035 0.00172669 -0.00060633 -0.00245576 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06554661
|
||
59 -0.00172669 0.00197035 0.00245576 -0.00060633 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03745774
|
||
61 -0.58053007 -0.50874059 -0.17546850 -0.71067939 0.00000000
|
||
62 0.22751571 -0.25962094 0.31782548 -0.07847190 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399642
|
||
64 -0.25962094 -0.22751571 -0.07847190 -0.31782548 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.25977519 -0.22765088 -0.07842402 -0.31763158 0.00000000
|
||
67 0.50874059 -0.58053007 0.71067939 -0.17546850 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399642
|
||
69 0.22765088 -0.25977519 0.31763158 -0.07842402 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63325997
|
||
11 12 13 14 15
|
||
1 2.11715847 -2.00986320 0.01023894 0.00000000 0.00000000
|
||
2 0.91111246 -0.96166026 0.06747228 0.00000000 0.00000000
|
||
3 -4.88905382 4.82486434 -0.05029831 0.00000000 0.00000000
|
||
4 0.44758491 -0.65790436 -0.03280410 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.56350885 -0.29138473
|
||
6 0.00000000 0.00000000 0.00000000 -0.29138473 -1.56350885
|
||
7 -0.09606801 -0.05423641 1.51880353 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.93200832 1.10552406
|
||
9 0.00000000 0.00000000 0.00000000 1.10552406 5.93200832
|
||
10 0.35747103 0.19824525 -5.75682268 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.11751641 -0.20826695
|
||
12 0.00000000 0.00000000 0.00000000 -0.20826695 -1.11751641
|
||
13 -0.07953979 -0.11684681 1.02509878 0.00000000 0.00000000
|
||
14 0.04481007 -0.04061257 0.00567377 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00383203 0.00071416
|
||
17 0.04481007 -0.04061257 0.00567377 0.00000000 0.00000000
|
||
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|
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19 0.86972615 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.21941780 0.00000000 0.00000000 0.00093399 -0.36578138
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21 0.00000000 0.00000000 0.00000000 -0.42236796 -0.00107847
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22 0.00000000 -0.37792856 -0.18664803 0.00000000 0.00000000
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23 0.21941780 0.00000000 0.00000000 -0.00093399 0.36578138
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24 0.00000000 -0.18664803 0.37792856 0.00000000 0.00000000
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26 0.00000000 0.00500785 0.00247323 0.00000000 0.00000000
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27 0.00000000 0.00110606 -0.00223958 0.00000000 0.00000000
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28 0.01324406 0.00000000 0.00000000 0.00000004 -0.00001467
|
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29 0.00000000 0.00223958 0.00110606 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00001694 -0.00000004
|
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31 0.00000000 0.00223053 0.00110159 0.00000000 0.00000000
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32 0.00000000 0.00247323 -0.00500785 0.00000000 0.00000000
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33 0.01324406 0.00000000 0.00000000 -0.00000004 0.00001467
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34 0.00000000 0.00110159 -0.00223053 0.00000000 0.00000000
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35 0.02924824 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.15334784 0.00000000 0.00000000 0.00000000 0.00000000
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37 -0.05659448 0.00000000 0.00000000 0.00000000 0.00000000
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38 -0.10628507 0.00000000 0.00000000 0.00000000 0.00000000
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39 -0.02937229 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00719451 0.00355316 0.00000000 0.00000000
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41 0.00000000 0.00355316 -0.00719451 0.00000000 0.00000000
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42 -0.04262851 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 -0.01559630 -0.00770257 0.00000000 0.00000000
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44 0.00000000 -0.00770257 0.01559630 0.00000000 0.00000000
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45 0.09142687 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00410518 0.00202743 0.00000000 0.00000000
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47 0.00000000 0.00202743 -0.00410518 0.00000000 0.00000000
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48 -0.02298766 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.42798423 0.00000000 0.00000000 -0.00191010 0.74806128
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50 0.00000000 0.00000000 0.00000000 0.86378676 0.00220559
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51 0.00000000 -0.77579300 -0.38314182 0.00000000 0.00000000
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52 -0.42798423 0.00000000 0.00000000 0.00191010 -0.74806128
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53 0.00000000 -0.38314182 0.77579300 0.00000000 0.00000000
|
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54 0.86971263 0.00000000 0.00000000 0.00000000 0.00000000
|
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55 0.21941466 0.00000000 0.00000000 0.00093061 -0.36445802
|
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56 0.00000000 0.00000000 0.00000000 -0.42083987 -0.00107457
|
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57 0.00000000 0.37786558 0.18661693 0.00000000 0.00000000
|
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58 0.21941466 0.00000000 0.00000000 -0.00093061 0.36445802
|
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59 0.00000000 0.18661693 -0.37786558 0.00000000 0.00000000
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60 -0.41264820 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00500871 0.00247366 0.00000000 0.00000000
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62 0.00000000 0.00110625 -0.00223997 0.00000000 0.00000000
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63 -0.01324453 0.00000000 0.00000000 -0.00000004 0.00001462
|
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64 0.00000000 0.00223997 0.00110625 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00001688 0.00000004
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66 0.00000000 0.00223091 0.00110178 0.00000000 0.00000000
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67 0.00000000 0.00247366 -0.00500871 0.00000000 0.00000000
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68 -0.01324453 0.00000000 0.00000000 0.00000004 -0.00001462
|
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69 0.00000000 0.00110178 -0.00223091 0.00000000 0.00000000
|
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70 -0.02924930 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.07525131
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.01414617
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.11280483
|
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02888902
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5 0.00000000 0.00000000 -0.00793020 0.00337634 0.00000000
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6 0.00000000 0.00000000 -0.00337634 -0.00793020 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.08735070
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8 0.00000000 0.00000000 0.01743625 -0.00742362 0.00000000
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9 0.00000000 0.00000000 0.00742362 0.01743625 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.20659868
|
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11 0.00000000 0.00000000 -0.00448093 0.00190779 0.00000000
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12 0.00000000 0.00000000 -0.00190779 -0.00448093 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.05527808
|
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14 0.00429437 -0.74805438 0.00000000 0.00000000 -0.43654643
|
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15 -0.86377880 -0.00495871 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.00000000 0.79616705 -0.33897427 0.00000000
|
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17 -0.00429437 0.74805438 0.00000000 0.00000000 -0.43654643
|
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18 0.00000000 0.00000000 0.33897427 0.79616705 0.00000000
|
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.86205794
|
||
20 -0.00209229 0.36446507 0.00000000 0.00000000 0.19979089
|
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21 0.42084802 0.00241597 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.38802999 0.16520677 0.00000000
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23 0.00209229 -0.36446507 0.00000000 0.00000000 0.19979089
|
||
24 0.00000000 0.00000000 -0.16520677 -0.38802999 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.43740497
|
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26 0.00000000 0.00000000 -0.00568788 0.00242166 0.00000000
|
||
27 0.00000000 0.00000000 -0.00108300 -0.00254370 0.00000000
|
||
28 -0.00000010 0.00001681 0.00000000 0.00000000 -0.03100207
|
||
29 0.00000000 0.00000000 -0.00254370 0.00108300 0.00000000
|
||
30 0.00001941 0.00000011 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00260694 0.00110993 0.00000000
|
||
32 0.00000000 0.00000000 -0.00242166 -0.00568788 0.00000000
|
||
33 0.00000010 -0.00001681 0.00000000 0.00000000 -0.03100207
|
||
34 0.00000000 0.00000000 -0.00110993 -0.00260694 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.07148536
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07524889
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01414527
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.11280315
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.02888948
|
||
40 0.00000000 0.00000000 0.00792901 -0.00337584 0.00000000
|
||
41 0.00000000 0.00000000 0.00337584 0.00792901 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.08735008
|
||
43 0.00000000 0.00000000 -0.01743371 0.00742254 0.00000000
|
||
44 0.00000000 0.00000000 -0.00742254 -0.01743371 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.20659745
|
||
46 0.00000000 0.00000000 0.00448024 -0.00190750 0.00000000
|
||
47 0.00000000 0.00000000 0.00190750 0.00448024 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.05527773
|
||
49 -0.00430996 0.75077049 0.00000000 0.00000000 0.43655314
|
||
50 0.86691509 0.00497671 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.79629963 -0.33903072 0.00000000
|
||
52 0.00430996 -0.75077049 0.00000000 0.00000000 0.43655314
|
||
53 0.00000000 0.00000000 0.33903072 0.79629963 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.86207159
|
||
55 0.00209989 -0.36578837 0.00000000 0.00000000 -0.19979433
|
||
56 -0.42237603 -0.00242474 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.38809457 0.16523426 0.00000000
|
||
58 -0.00209989 0.36578837 0.00000000 0.00000000 -0.19979433
|
||
59 0.00000000 0.00000000 -0.16523426 -0.38809457 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.43741144
|
||
61 0.00000000 0.00000000 0.00568709 -0.00242132 0.00000000
|
||
62 0.00000000 0.00000000 0.00108285 0.00254334 0.00000000
|
||
63 -0.00000010 0.00001687 0.00000000 0.00000000 -0.03100191
|
||
64 0.00000000 0.00000000 0.00254334 -0.00108285 0.00000000
|
||
65 0.00001948 0.00000011 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00260660 -0.00110978 0.00000000
|
||
67 0.00000000 0.00000000 0.00242132 0.00568709 0.00000000
|
||
68 0.00000010 -0.00001687 0.00000000 0.00000000 -0.03100191
|
||
69 0.00000000 0.00000000 0.00110978 0.00260660 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.07148502
|
||
61 62 63 64 65
|
||
1 10.37452889 10.37079978 2.56639425 0.00000000 -0.00000000
|
||
2 -2.40210302 -2.28305365 -0.55687597 0.00000000 0.00000000
|
||
3 -6.81062100 -6.92990533 -1.72088763 0.00000000 0.00000000
|
||
4 -2.76810317 -2.69711396 -0.69003635 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.94670364 -0.13089198
|
||
6 0.00000000 0.00000000 0.00000000 0.13089198 -0.94670364
|
||
7 -0.19701181 0.01335148 0.88676644 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.30523244 0.87176635
|
||
9 0.00000000 0.00000000 0.00000000 -0.87176635 6.30523244
|
||
10 1.44172498 -0.06674683 -6.02658430 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.46066117 -0.06369137
|
||
12 0.00000000 0.00000000 0.00000000 0.06369137 -0.46066117
|
||
13 -0.10064220 0.02310209 0.41638025 0.00000000 0.00000000
|
||
14 -0.38824478 -0.43047345 -0.11606331 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00311314 -0.00043043
|
||
17 -0.38824478 -0.43047345 -0.11606331 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00043043 -0.00311314
|
||
19 -0.40113060 -0.43096477 -0.09281479 0.00000000 0.00000000
|
||
20 0.66493557 0.69212629 0.18255410 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00253692 0.00035076
|
||
23 0.66493557 0.69212629 0.18255410 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00035076 0.00253692
|
||
25 0.67319584 0.69532599 0.16274341 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.54200308 -0.48972011
|
||
27 0.00000000 0.00000000 0.00000000 0.21900949 -1.58403193
|
||
28 -0.36991750 0.01463298 1.52345862 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.58403193 -0.21900949
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.58345374 -0.21892955
|
||
32 0.00000000 0.00000000 0.00000000 0.48972011 -3.54200308
|
||
33 -0.36991750 0.01463298 1.52345862 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.21892955 -1.58345374
|
||
35 -0.82325294 0.03103239 3.40210772 0.00000000 0.00000000
|
||
36 10.37447478 -10.37084640 2.56642487 0.00000000 0.00000000
|
||
37 -2.40209112 2.28306456 -0.55688274 0.00000000 0.00000000
|
||
38 -6.81058485 6.92993581 -1.72090786 0.00000000 0.00000000
|
||
39 -2.76808908 2.69712639 -0.69004452 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.94669165 -0.13089032
|
||
41 0.00000000 0.00000000 0.00000000 0.13089032 -0.94669165
|
||
42 0.19701157 0.01334785 -0.88676365 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 6.30515404 0.87175551
|
||
44 0.00000000 0.00000000 0.00000000 -0.87175551 6.30515404
|
||
45 -1.44172352 -0.06672158 6.02656724 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.46065529 -0.06369056
|
||
47 0.00000000 0.00000000 0.00000000 0.06369056 -0.46065529
|
||
48 0.10064217 0.02310034 -0.41637885 0.00000000 0.00000000
|
||
49 -0.38824253 0.43047513 -0.11606464 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00311319 0.00043043
|
||
52 -0.38824253 0.43047513 -0.11606464 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00043043 0.00311319
|
||
54 -0.40112836 0.43096659 -0.09281599 0.00000000 0.00000000
|
||
55 0.66493195 -0.69212922 0.18255616 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00253695 -0.00035076
|
||
58 0.66493195 -0.69212922 0.18255616 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00035076 -0.00253695
|
||
60 0.67319221 -0.69532902 0.16274536 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.54195922 -0.48971404
|
||
62 0.00000000 0.00000000 0.00000000 0.21900678 -1.58401232
|
||
63 0.36991714 0.01462656 -1.52345443 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.58401232 -0.21900678
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.58343413 -0.21892684
|
||
67 0.00000000 0.00000000 0.00000000 0.48971404 -3.54195922
|
||
68 0.36991714 0.01462656 -1.52345443 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.21892684 -1.58343413
|
||
70 0.82325211 0.03101808 -3.40209831 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.05955632 53.75077616 54.64294867
|
||
2 0.00000000 0.00000000 -0.03521885 -26.09681553 -26.42745451
|
||
3 0.00000000 0.00000000 0.04584855 -31.60465601 -32.34133022
|
||
4 0.00000000 0.00000000 -0.09497196 -15.16703498 -15.26662846
|
||
5 -0.94772497 -0.28959450 0.00000000 0.00000000 0.00000000
|
||
6 0.28959450 -0.94772497 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.14105080 0.05733374 0.00643318
|
||
8 6.20422705 1.89581377 0.00000000 0.00000000 0.00000000
|
||
9 -1.89581377 6.20422705 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 7.00988090 -0.21213636 -0.02668098
|
||
11 -0.46576591 -0.14232320 0.00000000 0.00000000 0.00000000
|
||
12 0.14232320 -0.46576591 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.59339598 0.01390229 0.03630440
|
||
14 0.00000000 0.00000000 -0.01699140 3.49472772 3.52937950
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00311978 0.00095330 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01699140 3.49472772 3.52937950
|
||
18 -0.00095330 0.00311978 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.02716063 3.48914196 3.53089727
|
||
20 0.00000000 0.00000000 0.00876964 3.22771646 3.32940251
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00255041 -0.00077933 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00876964 3.22771646 3.32940251
|
||
24 0.00077933 -0.00255041 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.02891905 3.23191575 3.33229356
|
||
26 -3.47103934 -1.06063884 0.00000000 0.00000000 0.00000000
|
||
27 0.47433211 -1.55229598 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.72315736 0.04338627 0.00429739
|
||
29 -1.55229598 -0.47433211 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.55287435 -0.47450884 0.00000000 0.00000000 0.00000000
|
||
32 1.06063884 -3.47103934 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.72315736 0.04338627 0.00429739
|
||
34 0.47450884 -1.55287435 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.86153366 0.10098566 0.00657934
|
||
36 0.00000000 0.00000000 -0.05955271 53.75075652 -54.64296798
|
||
37 0.00000000 0.00000000 0.03521814 -26.09680603 26.42746389
|
||
38 0.00000000 0.00000000 -0.04585100 -31.60464438 32.34134157
|
||
39 0.00000000 0.00000000 0.09497098 -15.16702949 15.26663390
|
||
40 0.94773608 0.28959790 0.00000000 0.00000000 0.00000000
|
||
41 -0.28959790 0.94773608 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.14105300 -0.05733375 0.00643320
|
||
43 -6.20430115 -1.89583641 0.00000000 0.00000000 0.00000000
|
||
44 1.89583641 -6.20430115 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 7.00989595 0.21213637 -0.02668108
|
||
46 0.46577133 0.14232485 0.00000000 0.00000000 0.00000000
|
||
47 -0.14232485 0.46577133 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.59339702 -0.01390227 0.03630441
|
||
49 0.00000000 0.00000000 0.01699120 3.49472646 -3.52938076
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00311974 0.00095329 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01699120 3.49472646 -3.52938076
|
||
53 -0.00095329 0.00311974 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02716077 3.48914069 -3.53089853
|
||
55 0.00000000 0.00000000 -0.00876937 3.22771526 -3.32940367
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00255038 -0.00077932 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00876937 3.22771526 -3.32940367
|
||
59 0.00077932 -0.00255038 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.02891926 3.23191455 -3.33229472
|
||
61 3.47108098 1.06065156 0.00000000 0.00000000 0.00000000
|
||
62 -0.47433780 1.55231460 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.72316117 -0.04338627 0.00429741
|
||
64 1.55231460 0.47433780 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.55289296 0.47451453 0.00000000 0.00000000 0.00000000
|
||
67 -1.06065156 3.47108098 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.72316117 -0.04338627 0.00429741
|
||
69 -0.47451453 1.55289296 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.86154216 -0.10098567 0.00657939
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49430097 0.54054209 -0.04761054 0.01023215 -0.14056996
|
||
2 -0.01057374 0.01692806 0.24329332 -0.27419464 -0.05649338
|
||
3 0.52219110 -0.56964861 -2.05105874 2.22345235 0.56281096
|
||
4 -0.55569295 0.68880755 1.16069538 -1.49689683 -0.25569416
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16 17 18 19 20
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63 0.00000013 0.00001915 0.00000000 0.00000000 -0.03133033
|
||
64 0.00000000 0.00000000 -0.00262143 0.00101293 0.00000000
|
||
65 -0.00002211 0.00000015 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00268775 0.00103856 0.00000000
|
||
67 0.00000000 0.00000000 -0.00226499 -0.00586169 0.00000000
|
||
68 -0.00000013 -0.00001915 0.00000000 0.00000000 -0.03133033
|
||
69 0.00000000 0.00000000 -0.00103856 -0.00268775 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.07219208
|
||
61 62 63 64 65
|
||
1 -10.10278475 -10.35968366 -3.45347031 0.00000000 -0.00000000
|
||
2 2.33785271 2.27575040 0.76089928 0.00000000 0.00000000
|
||
3 6.61554987 6.90760106 2.29817390 -0.00000000 0.00000000
|
||
4 2.69758082 2.69720138 0.92749360 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.93346475 -0.13377288
|
||
6 0.00000000 0.00000000 0.00000000 0.13377288 -0.93346475
|
||
7 0.26939791 -0.01461403 -0.85458215 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.26336452 0.89758967
|
||
9 0.00000000 0.00000000 -0.00000000 -0.89758967 6.26336452
|
||
10 -1.94801291 0.07491302 5.84389315 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.45699616 -0.06549116
|
||
12 0.00000000 0.00000000 0.00000000 0.06549116 -0.45699616
|
||
13 0.13544586 -0.02363157 -0.40313337 0.00000000 0.00000000
|
||
14 0.37773886 0.43149537 0.14960168 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00308510 -0.00044212
|
||
17 0.37773886 0.43149537 0.14960168 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00044212 -0.00308510
|
||
19 0.39236204 0.43206527 0.12769942 0.00000000 0.00000000
|
||
20 -0.64013596 -0.68502437 -0.23717216 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00250841 0.00035948
|
||
23 -0.64013596 -0.68502437 -0.23717216 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00035948 0.00250841
|
||
25 -0.64991618 -0.68826342 -0.21831252 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.52063033 -0.50453417
|
||
27 0.00000000 0.00000000 0.00000000 0.22563454 -1.57447375
|
||
28 0.49812395 -0.01665406 -1.47770421 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.57447375 -0.22563454
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.57390428 -0.22555293
|
||
32 0.00000000 0.00000000 0.00000000 0.50453417 -3.52063033
|
||
33 0.49812395 -0.01665406 -1.47770421 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.22555293 -1.57390428
|
||
35 1.10963601 -0.03560427 -3.30019225 0.00000000 0.00000000
|
||
36 -10.10272440 10.35969122 -3.45362439 0.00000000 0.00000000
|
||
37 2.33783946 -2.27575273 0.76093315 0.00000000 0.00000000
|
||
38 6.61550965 -6.90760543 2.29827636 0.00000000 0.00000000
|
||
39 2.69756508 -2.69720332 0.92753395 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.93345113 -0.13377093
|
||
41 0.00000000 0.00000000 0.00000000 0.13377093 -0.93345113
|
||
42 -0.26939745 -0.01459978 0.85457915 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 6.26327487 0.89757682
|
||
44 0.00000000 -0.00000000 -0.00000000 -0.89757682 6.26327487
|
||
45 1.94801012 0.07481486 -5.84387447 0.00000000 -0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.45698944 -0.06549020
|
||
47 0.00000000 0.00000000 0.00000000 0.06549020 -0.45698944
|
||
48 -0.13544572 -0.02362479 0.40313204 0.00000000 0.00000000
|
||
49 0.37773633 -0.43149534 0.14960816 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00308515 0.00044213
|
||
52 0.37773633 -0.43149534 0.14960816 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00044213 0.00308515
|
||
54 0.39235954 -0.43206566 0.12770576 0.00000000 0.00000000
|
||
55 -0.64013195 0.68502456 -0.23718235 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00250845 -0.00035948
|
||
58 -0.64013195 0.68502456 -0.23718235 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00035948 -0.00250845
|
||
60 -0.64991218 0.68826395 -0.21832264 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.52058015 -0.50452698
|
||
62 0.00000000 0.00000000 0.00000000 0.22563132 -1.57445131
|
||
63 -0.49812325 -0.01662920 1.47769960 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.57445131 -0.22563132
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.57388183 -0.22554971
|
||
67 0.00000000 0.00000000 0.00000000 0.50452698 -3.52058015
|
||
68 -0.49812325 -0.01662920 1.47769960 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.22554971 -1.57388183
|
||
70 -1.10963445 -0.03554877 3.30018188 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.00000000 0.07222530 53.75248945 54.64482375
|
||
2 0.00000000 0.00000000 -0.03778208 -26.09699857 -26.42768199
|
||
3 0.00000000 0.00000000 0.03676957 -31.60495348 -32.34172977
|
||
4 0.00000000 0.00000000 -0.09765395 -15.16764667 -15.26729969
|
||
5 -0.93556305 0.28508294 0.00000000 0.00000000 0.00000000
|
||
6 0.28508294 0.93556305 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.12706743 0.05731387 0.00641627
|
||
8 6.16871446 -1.87971858 0.00000000 0.00000000 0.00000000
|
||
9 -1.87971858 -6.16871446 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.96772837 -0.21208258 -0.02661802
|
||
11 -0.46248193 0.14092659 0.00000000 0.00000000 0.00000000
|
||
12 0.14092659 0.46248193 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.58901440 0.01389293 0.03628647
|
||
14 0.00000000 0.00000000 -0.01741298 3.49463728 3.52927954
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00308981 -0.00094152 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01741298 3.49463728 3.52927954
|
||
18 -0.00094152 -0.00308981 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.02637902 3.48905145 3.53079786
|
||
20 0.00000000 0.00000000 0.00952012 3.22747392 3.32917207
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00252168 0.00076840 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00952012 3.22747392 3.32917207
|
||
24 0.00076840 0.00252168 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.02779517 3.23166699 3.33206454
|
||
26 -3.45328319 1.05227768 0.00000000 0.00000000 0.00000000
|
||
27 0.47059289 1.54435519 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.71385807 0.04337881 0.00428329
|
||
29 -1.54435519 0.47059289 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.54492542 0.47076665 0.00000000 0.00000000 0.00000000
|
||
32 1.05227768 3.45328319 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.71385807 0.04337881 0.00428329
|
||
34 0.47076665 1.54492542 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.84064213 0.10096201 0.00655369
|
||
36 0.00000000 0.00000000 -0.07222020 53.75246912 -54.64484372
|
||
37 0.00000000 0.00000000 0.03778105 -26.09698874 26.42769169
|
||
38 0.00000000 0.00000000 -0.03677300 -31.60494145 32.34174151
|
||
39 0.00000000 0.00000000 0.09765257 -15.16764099 15.26730533
|
||
40 0.93557567 -0.28508679 0.00000000 0.00000000 0.00000000
|
||
41 -0.28508679 -0.93557567 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.12706993 -0.05731387 0.00641629
|
||
43 -6.16879926 1.87974442 0.00000000 0.00000000 0.00000000
|
||
44 1.87974442 6.16879926 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.96774566 0.21208259 -0.02661812
|
||
46 0.46248812 -0.14092847 0.00000000 0.00000000 0.00000000
|
||
47 -0.14092847 -0.46248812 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.58901559 -0.01389292 0.03628648
|
||
49 0.00000000 0.00000000 0.01741271 3.49463597 -3.52928084
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00308976 -0.00094151 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01741271 3.49463597 -3.52928084
|
||
53 -0.00094151 -0.00308976 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02637922 3.48905013 -3.53079916
|
||
55 0.00000000 0.00000000 -0.00951976 3.22747268 -3.32917327
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00252165 0.00076839 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00951976 3.22747268 -3.32917327
|
||
59 0.00076839 0.00252165 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.02779547 3.23166575 -3.33206574
|
||
61 3.45333086 -1.05229221 0.00000000 0.00000000 0.00000000
|
||
62 -0.47059938 -1.54437651 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.71386244 -0.04337881 0.00428331
|
||
64 1.54437651 -0.47059938 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.54494674 -0.47077314 0.00000000 0.00000000 0.00000000
|
||
67 -1.05229221 -3.45333086 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.71386244 -0.04337881 0.00428331
|
||
69 -0.47077314 -1.54494674 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.84065191 -0.10096203 0.00655374
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50934613
|
||
2 -0.49074157
|
||
3 0.23257441
|
||
4 0.26132713
|
||
5 0.41405309
|
||
6 0.46639392
|
||
7 0.46639392
|
||
8 0.49034163
|
||
9 0.49034163
|
||
10 0.59644067
|
||
11 1.11192254
|
||
12 1.14032518
|
||
13 1.75131604
|
||
14 1.80790028
|
||
15 1.80790028
|
||
16 1.84363031
|
||
17 1.84363031
|
||
18 1.94026415
|
||
19 2.06745320
|
||
20 2.06745320
|
||
21 2.06827061
|
||
22 2.06827061
|
||
23 2.06837827
|
||
24 2.06837827
|
||
25 2.06981545
|
||
26 2.06981545
|
||
27 2.07061797
|
||
28 2.12741636
|
||
29 3.02770770
|
||
30 3.08873951
|
||
31 4.38512218
|
||
32 4.41462924
|
||
33 4.41462924
|
||
34 4.44866643
|
||
35 4.44866643
|
||
36 4.57218742
|
||
37 6.05532680
|
||
38 6.05532680
|
||
39 6.05533474
|
||
40 6.05533474
|
||
41 6.05534342
|
||
42 6.05534342
|
||
43 6.05534434
|
||
44 6.05534434
|
||
45 6.05537397
|
||
46 6.05537397
|
||
47 6.05537413
|
||
48 6.05537413
|
||
49 6.05558220
|
||
50 6.05605075
|
||
51 8.11994640
|
||
52 8.12076470
|
||
53 8.12076470
|
||
54 8.12132103
|
||
55 8.12132103
|
||
56 8.12137630
|
||
57 8.12137630
|
||
58 8.12197092
|
||
59 8.12197092
|
||
60 8.13277978
|
||
61 9.61850088
|
||
62 9.66089816
|
||
63 9.68530354
|
||
64 9.69270948
|
||
65 9.69270948
|
||
66 9.70923564
|
||
67 9.70923564
|
||
68 9.76622153
|
||
69 22.19518182
|
||
70 22.68052402
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02915578
|
||
2 0.06979850
|
||
3 0.35765514
|
||
4 0.36086326
|
||
5 0.47743746
|
||
6 0.53219764
|
||
7 0.53219764
|
||
8 0.55735229
|
||
9 0.55735229
|
||
10 0.66598984
|
||
11 1.20587744
|
||
12 1.23668063
|
||
13 1.82333920
|
||
14 1.87746587
|
||
15 1.87746587
|
||
16 1.91209246
|
||
17 1.91209246
|
||
18 2.00079966
|
||
19 2.11239224
|
||
20 2.11239224
|
||
21 2.11312564
|
||
22 2.11312564
|
||
23 2.11322661
|
||
24 2.11322661
|
||
25 2.11462214
|
||
26 2.11462214
|
||
27 2.11604909
|
||
28 2.17593103
|
||
29 3.10446909
|
||
30 3.16375661
|
||
31 4.43435925
|
||
32 4.46320584
|
||
33 4.46320584
|
||
34 4.49666308
|
||
35 4.49666308
|
||
36 4.61814316
|
||
37 6.08708633
|
||
38 6.08708633
|
||
39 6.08708767
|
||
40 6.08708767
|
||
41 6.08710056
|
||
42 6.08710056
|
||
43 6.08710073
|
||
44 6.08710073
|
||
45 6.08713361
|
||
46 6.08713361
|
||
47 6.08713378
|
||
48 6.08713378
|
||
49 6.08734393
|
||
50 6.08779306
|
||
51 8.16421732
|
||
52 8.16500773
|
||
53 8.16500773
|
||
54 8.16555213
|
||
55 8.16555213
|
||
56 8.16560577
|
||
57 8.16560577
|
||
58 8.16618923
|
||
59 8.16618923
|
||
60 8.17690742
|
||
61 9.67930392
|
||
62 9.72269207
|
||
63 9.73012994
|
||
64 9.73593236
|
||
65 9.73593236
|
||
66 9.75227466
|
||
67 9.75227466
|
||
68 9.80861713
|
||
69 22.20719410
|
||
70 22.69265071
|
||
|
||
Total CPU time for UHF = 1.203 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.092 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 | 0.742128 | 20.194321 |
|
||
| 2 | 0.750512 | 20.422485 |
|
||
| 3 | 0.791581 | 21.540007 |
|
||
| 4 | 0.799830 | 21.764496 |
|
||
| 5 | 0.927487 | 25.238200 |
|
||
| 6 | 0.952652 | 25.922995 |
|
||
| 7 | 0.971501 | 26.435900 |
|
||
| 8 | 0.971501 | 26.435900 |
|
||
| 9 | 0.978365 | 26.622677 |
|
||
| 10 | 0.978365 | 26.622677 |
|
||
| 11 | 1.045209 | 28.441580 |
|
||
| 12 | 1.045209 | 28.441580 |
|
||
| 13 | 1.045885 | 28.459992 |
|
||
| 14 | 1.045885 | 28.459992 |
|
||
| 15 | 1.128790 | 30.715930 |
|
||
| 16 | 1.140121 | 31.024259 |
|
||
| 17 | 1.619977 | 44.081828 |
|
||
| 18 | 1.625724 | 44.238208 |
|
||
| 19 | 1.703931 | 46.366323 |
|
||
| 20 | 1.709555 | 46.519356 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.860014 0.793369| 0.028830 -0.721196| 0.964428 0.983347| -13.832210 0.084183|
|
||
| 2| -13.353758 1.899314| 0.010057 -0.831522| 0.964263 0.980585| -13.344061 1.083936|
|
||
| 3| 6.328672 9.732292| -0.172901 -1.060541| 0.993377 0.967454| 6.156916 8.706267|
|
||
| 4| 7.111073 9.819589| -0.135164 -0.924244| 0.994941 0.971288| 6.976593 8.921883|
|
||
| 5| 11.266959 12.991735| -0.257847 -0.523363| 0.991380 0.980330| 11.011335 12.478667|
|
||
| 6| 12.691225 14.481835| -0.282113 -0.559718| 0.990833 0.979259| 12.411699 13.933726|
|
||
| 7| 12.691225 14.481835| -0.282113 -0.559718| 0.990833 0.979259| 12.411699 13.933726|
|
||
| 8| 13.342875 15.166328| -0.299783 -0.589756| 0.990260 0.977624| 13.046013 14.589769|
|
||
| 9| 13.342875 15.166328| -0.299783 -0.589756| 0.990260 0.977624| 13.046013 14.589769|
|
||
| 10| 16.229977 18.122507| -0.383587 -0.739039| 0.987046 0.962334| 15.851359 17.411305|
|
||
| 11| 30.256953 32.813596| -0.408616 0.128074| 0.750900 0.456427| 29.950124 32.872053|
|
||
| 12| 31.029829 33.651794| -0.622264 -0.423735| 0.761146 0.638385| 30.556195 33.381288|
|
||
| 13| 47.655737 49.615587| -0.454886 -0.582725| 0.607262 0.628742| 47.379502 49.249203|
|
||
| 14| 49.195472 51.088448| -0.819355 -1.004760| 0.948499 0.932555| 48.418315 50.151454|
|
||
| 15| 49.195472 51.088448| -0.819355 -1.004760| 0.948499 0.932555| 48.418315 50.151454|
|
||
| 16| 50.167736 52.030686| -0.882769 -1.085888| 0.945625 0.930191| 49.332968 51.020603|
|
||
| 17| 50.167736 52.030686| -0.882769 -1.085888| 0.945625 0.930191| 49.332968 51.020603|
|
||
| 18| 52.797277 54.444532| -0.928378 -1.094248| 0.761674 0.663207| 52.090156 53.718819|
|
||
| 19| 56.258267 57.481121| -0.547501 -0.642463| 0.946637 0.944440| 55.739982 56.874353|
|
||
| 20| 56.258267 57.481121| -0.547501 -0.642463| 0.946637 0.944440| 55.739982 56.874353|
|
||
| 21| 56.280510 57.501077| -0.563224 -0.663366| 0.955584 0.950816| 55.742301 56.870339|
|
||
| 22| 56.280510 57.501077| -0.563224 -0.663366| 0.955584 0.950816| 55.742301 56.870339|
|
||
| 23| 56.283440 57.503825| -0.560663 -0.660568| 0.955398 0.950605| 55.747783 56.875885|
|
||
| 24| 56.283440 57.503825| -0.560663 -0.660568| 0.955398 0.950605| 55.747783 56.875885|
|
||
| 25| 56.322547 57.541799| -0.533674 -0.626058| 0.939386 0.943417| 55.821221 56.951166|
|
||
| 26| 56.322547 57.541799| -0.533674 -0.626058| 0.939386 0.943417| 55.821221 56.951166|
|
||
| 27| 56.344385 57.580629| -0.502909 -0.687272| 0.711459 0.921769| 55.986586 56.947123|
|
||
| 28| 57.889948 59.210099| -0.335484 -1.383292| 0.342629 0.418303| 57.775001 58.631463|
|
||
| 29| 82.388123 84.476907| 0.298272 0.285074| 0.508391 0.469221| 82.539762 84.610669|
|
||
| 30| 84.048883 86.090202| 0.988933 0.348993| 0.299508 0.522987| 84.345076 86.272721|
|
||
| 31| 119.325252 120.665061| -0.525939 -0.547524| 0.844480 0.849327| 118.881107 120.200035|
|
||
| 32| 120.128180 121.450017| -0.679567 -0.717541| 0.806783 0.903114| 119.579917 120.801996|
|
||
| 33| 120.128180 121.450017| -0.679567 -0.717541| 0.806783 0.903114| 119.579917 120.801996|
|
||
| 34| 121.054380 122.360435| -0.706437 -0.735666| 0.831600 0.758601| 120.466907 121.802358|
|
||
| 35| 121.054380 122.360435| -0.706437 -0.735666| 0.831600 0.758601| 120.466907 121.802358|
|
||
| 36| 124.415557 125.666076| -0.792293 -0.862774| 0.919263 0.912958| 123.687231 124.878400|
|
||
| 37| 164.773835 165.638056| -0.763042 -0.801372| 0.959620 0.957664| 164.041604 164.870611|
|
||
| 38| 164.773835 165.638056| -0.763042 -0.801372| 0.959620 0.957664| 164.041604 164.870611|
|
||
| 39| 164.774051 165.638092| -0.763148 -0.801489| 0.959807 0.957665| 164.041577 164.870534|
|
||
| 40| 164.774051 165.638092| -0.763148 -0.801489| 0.959807 0.957665| 164.041577 164.870534|
|
||
| 41| 164.774287 165.638443| -0.764575 -0.803044| 0.959956 0.957825| 164.040329 164.869267|
|
||
| 42| 164.774287 165.638443| -0.764575 -0.803044| 0.959956 0.957825| 164.040329 164.869267|
|
||
| 43| 164.774312 165.638448| -0.764604 -0.803048| 0.959956 0.957825| 164.040326 164.869268|
|
||
| 44| 164.774312 165.638448| -0.764604 -0.803048| 0.959956 0.957825| 164.040326 164.869268|
|
||
| 45| 164.775119 165.639343| -0.765558 -0.804086| 0.960050 0.957923| 164.040145 164.869090|
|
||
| 46| 164.775119 165.639343| -0.765558 -0.804086| 0.960050 0.957923| 164.040145 164.869090|
|
||
| 47| 164.775123 165.639347| -0.765557 -0.804086| 0.960050 0.957923| 164.040150 164.869095|
|
||
| 48| 164.775123 165.639347| -0.765557 -0.804086| 0.960050 0.957923| 164.040150 164.869095|
|
||
| 49| 164.780785 165.645065| -0.761721 -0.800197| 0.959434 0.957504| 164.049964 164.878874|
|
||
| 50| 164.793535 165.657287| -0.763971 -0.801782| 0.958335 0.956735| 164.061394 164.890194|
|
||
| 51| 220.954996 222.159669| -2.163017 -2.279769| 0.733588 0.762743| 219.368234 220.420792|
|
||
| 52| 220.977263 222.181177| -2.218000 -2.313677| 0.862557 0.855017| 219.064112 220.202944|
|
||
| 53| 220.977263 222.181177| -2.218000 -2.313677| 0.862557 0.855017| 219.064112 220.202944|
|
||
| 54| 220.992402 222.195991| -2.237463 -2.333215| 0.864583 0.857539| 219.057929 220.195168|
|
||
| 55| 220.992402 222.195991| -2.237463 -2.333215| 0.864583 0.857539| 219.057929 220.195168|
|
||
| 56| 220.993906 222.197451| -2.237597 -2.333350| 0.864554 0.857509| 219.059383 220.196582|
|
||
| 57| 220.993906 222.197451| -2.237597 -2.333350| 0.864554 0.857509| 219.059383 220.196582|
|
||
| 58| 221.010086 222.213328| -2.222451 -2.318324| 0.862377 0.854770| 219.093496 220.231694|
|
||
| 59| 221.010086 222.213328| -2.222451 -2.318324| 0.862377 0.854770| 219.093496 220.231694|
|
||
| 60| 221.304210 222.504984| -2.244823 -2.341337| 0.843962 0.832976| 219.409664 220.554707|
|
||
| 61| 261.732740 263.387275| -2.685941 -2.773174| 0.878496 0.867719| 259.373151 260.980938|
|
||
| 62| 262.886429 264.567927| -2.959767 -2.848786| 0.755000 0.684650| 260.651805 262.617505|
|
||
| 63| 263.550533 264.770322| -1.690155 -1.805030| 0.872078 0.809822| 262.076587 263.308569|
|
||
| 64| 263.752059 264.928214| -1.689445 -1.756766| 0.930099 0.926841| 262.180709 263.299971|
|
||
| 65| 263.752059 264.928214| -1.689445 -1.756766| 0.930099 0.926841| 262.180709 263.299971|
|
||
| 66| 264.201759 265.372910| -1.721134 -1.789712| 0.927927 0.924837| 262.604672 263.717718|
|
||
| 67| 264.201759 265.372910| -1.721134 -1.789712| 0.927927 0.924837| 262.604672 263.717718|
|
||
| 68| 265.752424 266.906067| -1.793915 -1.864193| 0.904719 0.900264| 264.129436 265.227801|
|
||
| 69| 603.961660 604.288531| -0.816717 -0.819585| 0.973962 0.973756| 603.166209 603.490455|
|
||
| 70| 617.168494 617.498478| -1.557754 -1.579596| 0.890482 0.875762| 615.781343 616.115128|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.084183 eV
|
||
UG0W0 HOMO-LUMO gap : 0.084183 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027891 au
|
||
RPA@UG0W0 correlation energy: -0.028329 au
|
||
GM@UG0W0 total energy : -1.053796 au
|
||
GM@UG0W0 correlation energy: -0.054235 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.022998 | 0.625809 |
|
||
| 2 | 0.023919 | 0.650857 |
|
||
| 3 | 0.349826 | 9.519262 |
|
||
| 4 | 0.350555 | 9.539098 |
|
||
| 5 | 0.459007 | 12.490217 |
|
||
| 6 | 0.460498 | 12.530783 |
|
||
| 7 | 0.577565 | 15.716338 |
|
||
| 8 | 0.585432 | 15.930418 |
|
||
| 9 | 0.597095 | 16.247791 |
|
||
| 10 | 0.597095 | 16.247791 |
|
||
| 11 | 0.598545 | 16.287245 |
|
||
| 12 | 0.598545 | 16.287245 |
|
||
| 13 | 0.689668 | 18.766820 |
|
||
| 14 | 0.690072 | 18.777815 |
|
||
| 15 | 0.863292 | 23.491382 |
|
||
| 16 | 0.863292 | 23.491382 |
|
||
| 17 | 0.865009 | 23.538095 |
|
||
| 18 | 0.865009 | 23.538095 |
|
||
| 19 | 0.889563 | 24.206231 |
|
||
| 20 | 0.900339 | 24.499479 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.625809 eV f = 0.0000 <S**2> = 0.0033
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.605982
|
||
1A -> 4B = 0.261665
|
||
2A -> 1B = 0.683134
|
||
2A -> 3B = 0.300285
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.650857 eV f = 0.0000 <S**2> = 1.9968
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.645059
|
||
1A -> 3B = 0.288922
|
||
2A -> 2B = 0.646446
|
||
2A -> 4B = 0.273596
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.519262 eV f = 0.0000 <S**2> = 0.2475
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.740413
|
||
1A -> 3B = 0.113511
|
||
1A -> 5B = 0.117442
|
||
2A -> 2B = 0.642262
|
||
2A -> 4B = 0.100973
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.539098 eV f = 0.0000 <S**2> = 0.2680
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.655556
|
||
1A -> 4B = -0.139674
|
||
2A -> 1B = 0.712866
|
||
2A -> 3B = -0.167700
|
||
2A -> 5B = -0.108361
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.490217 eV f = 0.0000 <S**2> = 0.9816
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.172494
|
||
1A -> 3B = 0.616563
|
||
1A -> 5B = -0.117259
|
||
2A -> 2B = -0.391833
|
||
2A -> 4B = 0.636326
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.530783 eV f = 0.0000 <S**2> = 0.9473
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.433036
|
||
1A -> 4B = 0.563854
|
||
2A -> 1B = -0.142165
|
||
2A -> 3B = 0.665600
|
||
2A -> 5B = -0.118611
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.716338 eV f = 0.0000 <S**2> = 0.9057
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.102280
|
||
1A -> 4B = -0.351074
|
||
1A -> 10B = 0.400687
|
||
2A -> 3B = 0.374010
|
||
2A -> 5B = 0.747621
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.930418 eV f = 0.0000 <S**2> = 0.8928
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.431467
|
||
1A -> 5B = -0.704343
|
||
2A -> 2B = 0.111786
|
||
2A -> 4B = 0.340868
|
||
2A -> 10B = -0.427010
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.247791 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.382263
|
||
1A -> 9B = -0.524381
|
||
2A -> 6B = 0.749378
|
||
2A -> 7B = 0.109241
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.247791 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.524381
|
||
1A -> 9B = 0.382263
|
||
2A -> 6B = 0.109241
|
||
2A -> 7B = -0.749378
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.287245 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.274379
|
||
1A -> 7B = -0.654416
|
||
2A -> 8B = -0.651349
|
||
2A -> 9B = 0.258390
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.287245 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.654416
|
||
1A -> 7B = -0.274379
|
||
2A -> 8B = 0.258390
|
||
2A -> 9B = 0.651349
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.766820 eV f = 0.0000 <S**2> = 0.8956
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.676952
|
||
1A -> 10B = -0.166239
|
||
2A -> 3B = 0.527498
|
||
2A -> 5B = -0.479064
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.777815 eV f = 0.0000 <S**2> = 0.8993
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.563010
|
||
1A -> 5B = -0.500651
|
||
2A -> 4B = -0.617661
|
||
2A -> 10B = -0.211789
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.491382 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.702535
|
||
2A -> 8B = -0.481283
|
||
2A -> 9B = -0.523644
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.491382 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.702535
|
||
2A -> 8B = -0.523644
|
||
2A -> 9B = 0.481283
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.538095 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.583363
|
||
1A -> 9B = 0.485235
|
||
2A -> 6B = 0.647783
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.538095 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.485235
|
||
1A -> 9B = -0.583363
|
||
2A -> 7B = -0.647783
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.206231 eV f = 0.0000 <S**2> = 0.9943
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.473236
|
||
2A -> 10B = -0.873458
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.499479 eV f = 0.0000 <S**2> = 0.9938
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.895482
|
||
2A -> 5B = -0.428844
|
||
|
||
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 = -0.9995613642
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.555 seconds
|
||
|
||
Total CPU time for QuAcK = 17.804 seconds
|
||
|