BSEdyn/Data/CO_aVTZ.out

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******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 7
Number of spin-down electron 7
Total number of electron 14
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.2494205500
Atom n. 2
Z = 8.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.8926669200
------------------
Nuclear repulsion energy = 22.4080485378
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.3643000000 -0.0089830000
s-type shell with K = 8
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.3643000000 0.5986840000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0440200000 1.0000000000
p-type shell with K = 3
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0356900000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1000000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.2680000000 1.0000000000
------------------
Atom n. 2
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
15330.0000000000 0.0005080000
2299.0000000000 0.0039290000
522.4000000000 0.0202430000
147.3000000000 0.0791810000
47.5500000000 0.2306870000
16.7600000000 0.4331180000
6.2070000000 0.3502600000
0.6882000000 -0.0081540000
s-type shell with K = 8
Exponents Contraction
15330.0000000000 -0.0001150000
2299.0000000000 -0.0008950000
522.4000000000 -0.0046360000
147.3000000000 -0.0187240000
47.5500000000 -0.0584630000
16.7600000000 -0.1364630000
6.2070000000 -0.1757400000
0.6882000000 0.6034180000
s-type shell with K = 1
Exponents Contraction
1.7520000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2384000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0737600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
34.4600000000 0.0159280000
7.7490000000 0.0997400000
2.2800000000 0.3104920000
p-type shell with K = 1
Exponents Contraction
0.7156000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0597400000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.3140000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6450000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.4280000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.5000000000 1.0000000000
------------------
Number of shells 28
------------------
------------------
Number of basis functions 110
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.000000 0.000000 -0.661165
2 8 O 0.000000 0.000000 0.472379
-----------------------------------------------------------------------
Nuclear repulsion :
22.4080469146
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 -1.2494 8.23600000e+03 5.31000000e-04
1.23500000e+03 4.10800000e-03
2.80800000e+02 2.10870000e-02
7.92700000e+01 8.18530000e-02
2.55900000e+01 2.34817000e-01
8.99700000e+00 4.34401000e-01
3.31900000e+00 3.46129000e-01
3.64300000e-01 -8.98300000e-03
8.23600000e+03 -1.13000000e-04
1.23500000e+03 -8.78000000e-04
2.80800000e+02 -4.54000000e-03
7.92700000e+01 -1.81330000e-02
2.55900000e+01 -5.57600000e-02
8.99700000e+00 -1.26895000e-01
3.31900000e+00 -1.70352000e-01
3.64300000e-01 5.98684000e-01
9.05900000e-01 1.00000000e+00
1.28500000e-01 1.00000000e+00
4.40200000e-02 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 0.0000 -1.2494 1.87100000e+01 1.40310000e-02
4.13300000e+00 8.68660000e-02
1.20000000e+00 2.90216000e-01
3.82700000e-01 1.00000000e+00
1.20900000e-01 1.00000000e+00
3.56900000e-02 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 0.0000 -1.2494 1.09700000e+00 1.00000000e+00
3.18000000e-01 1.00000000e+00
1.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 0.0000 -1.2494 7.61000000e-01 1.00000000e+00
2.68000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-60 S 0.0000 0.0000 0.8927 1.53300000e+04 5.08000000e-04
2.29900000e+03 3.92900000e-03
5.22400000e+02 2.02430000e-02
1.47300000e+02 7.91810000e-02
4.75500000e+01 2.30687000e-01
1.67600000e+01 4.33118000e-01
6.20700000e+00 3.50260000e-01
6.88200000e-01 -8.15400000e-03
1.53300000e+04 -1.15000000e-04
2.29900000e+03 -8.95000000e-04
5.22400000e+02 -4.63600000e-03
1.47300000e+02 -1.87240000e-02
4.75500000e+01 -5.84630000e-02
1.67600000e+01 -1.36463000e-01
6.20700000e+00 -1.75740000e-01
6.88200000e-01 6.03418000e-01
1.75200000e+00 1.00000000e+00
2.38400000e-01 1.00000000e+00
7.37600000e-02 1.00000000e+00
-----------------------------------------------------------------------
61-72 P 0.0000 0.0000 0.8927 3.44600000e+01 1.59280000e-02
7.74900000e+00 9.97400000e-02
2.28000000e+00 3.10492000e-01
7.15600000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
5.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
73-90 D 0.0000 0.0000 0.8927 2.31400000e+00 1.00000000e+00
6.45000000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
-----------------------------------------------------------------------
91-110F 0.0000 0.0000 0.8927 1.42800000e+00 1.00000000e+00
5.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
406 significant shell pairs computed in 0.171775 seconds
1
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5
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11
14
17
23
29
35
45
55
56
57
58
59
60
63
66
69
72
78
84
90
100
2020-06-10 10:18:44 +02:00
Computed ERIs in 17.346220 seconds
Scaling integrals by 1.0000000000000000
2020-06-10 10:18:44 +02:00
Total CPU time for reading integrals = 6.403 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -80.1399572897 | 1.898186 | 0.037656 |
| 2 | -126.4273536492 | 1.830646 | 0.342277 |
| 3 | -112.7018307338 | 0.540321 | 0.431998 |
| 4 | -113.2802087321 | 0.346677 | 0.592284 |
| 5 | -113.7191147273 | 0.335222 | 0.605141 |
| 6 | -113.1518021983 | 0.070167 | 0.619057 |
| 7 | -112.7230446650 | 0.017414 | 0.621181 |
| 8 | -112.7890424551 | 0.002119 | 0.621749 |
| 9 | -112.7805058255 | 0.000503 | 0.621726 |
| 10 | -112.7818171919 | 0.000083 | 0.621713 |
| 11 | -112.7816972011 | 0.000020 | 0.621720 |
| 12 | -112.7816877069 | 0.000003 | 0.621715 |
| 13 | -112.7817018724 | 0.000001 | 0.621716 |
| 14 | -112.7817009054 | 0.000000 | 0.621715 |
| 15 | -112.7817012348 | 0.000000 | 0.621715 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -198.0106467747
Kinetic energy = 112.5960727564
Potential energy = -310.6067195311
-----------------------------------------
Two-electron energy = 62.8208970021
Coulomb energy = 76.1442101978
Exchange energy = -13.3233131957
-----------------------------------------
Electronic energy = -135.1897497726
Nuclear repulsion = 22.4080485378
Hartree-Fock energy = -112.7817012348
-----------------------------------------
HF HOMO energy (eV) = -15.113876
HF LUMO energy (eV) = 1.803863
HF HOMO-LUMO gap (eV) = 16.917739
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
2020-06-10 10:18:44 +02:00
1 0.00050769 -0.99899118 0.01631367 0.00618769 0.00000000
2 0.00191403 0.00228644 -0.42506625 -0.55850176 0.00000000
3 0.00039288 -0.04781624 -0.07618326 -0.09401358 0.00000000
4 0.00304224 0.00551354 -0.02786203 -0.07559707 0.00000000
5 0.00192227 0.00201238 0.00147939 -0.01200815 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.45328236
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00578851
8 0.00105774 -0.01383591 -0.34004313 -0.19412246 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.17107784
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00218470
11 -0.00036556 0.00647289 -0.15066909 -0.08726649 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.07028556
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00089756
14 0.00143149 0.00451303 0.05169300 0.05655704 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00282476
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003607
17 0.00054498 0.00021450 0.00351442 -0.00067874 0.00000000
18 -0.00013790 -0.00144782 0.00807401 0.00303222 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02716214
21 -0.00013790 -0.00144782 0.00807401 0.00303222 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00034687
23 0.00032513 -0.00344254 -0.02949966 -0.01854026 0.00000000
24 0.00053813 -0.00833032 -0.00851722 -0.01202194 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.03164491
27 0.00053813 -0.00833032 -0.00851722 -0.01202194 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00040411
29 -0.00117009 -0.00632092 -0.06657970 -0.03582169 0.00000000
30 0.00034112 -0.00048416 0.00872865 0.00191268 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00546241
33 0.00034112 -0.00048416 0.00872865 0.00191268 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00006976
35 0.00021112 0.00024081 0.02427463 0.02277404 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00521080
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00002976
38 -0.00003740 -0.00162848 0.00221702 0.00421609 0.00000000
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00233034
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.01290085
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00006654
43 -0.00003740 -0.00162848 0.00221702 0.00421609 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00016475
45 -0.00011322 -0.00461676 -0.01566096 -0.00751170 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00542533
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00003098
48 0.00006848 -0.00301994 -0.01788691 -0.00986701 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00242628
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00447620
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00006928
53 0.00006848 -0.00301994 -0.01788691 -0.00986701 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00005716
55 -0.00101225 -0.00385948 -0.04047475 -0.01401328 0.00000000
56 0.99542181 0.00010356 0.01452200 0.00397635 0.00000000
57 -0.01553562 -0.00198473 -0.80103218 0.47265413 0.00000000
58 0.04959103 -0.00011384 -0.12323893 0.07482877 0.00000000
59 -0.01830700 0.00704832 -0.09885367 0.36813254 0.00000000
60 -0.00737059 -0.00492008 -0.04849657 0.03228605 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.81433132
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01039917
63 -0.00622446 0.00249454 0.24399370 0.74924391 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.36573011
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00467045
66 0.00406795 -0.00050617 0.08490027 0.30745571 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.21400662
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00273291
69 0.00522812 -0.01431092 -0.05617068 0.11101947 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02022867
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00025832
72 0.00084595 0.00059408 0.00384619 0.00513997 0.00000000
73 0.00264361 0.00011402 0.00269132 0.00473292 0.00000000
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
75 0.00000000 0.00000000 0.00000000 0.00000000 0.01081246
76 0.00264361 0.00011402 0.00269132 0.00473292 0.00000000
77 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013808
78 0.00301434 -0.00011478 -0.01139180 -0.01076375 0.00000000
79 0.00877972 -0.00004649 0.00962060 0.00451163 0.00000000
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
81 0.00000000 0.00000000 0.00000000 0.00000000 0.03431868
82 0.00877972 -0.00004649 0.00962060 0.00451163 0.00000000
83 0.00000000 0.00000000 0.00000000 0.00000000 -0.00043826
84 0.00864651 0.00140541 -0.01537609 -0.02683807 0.00000000
85 0.00327922 0.00159263 -0.00679161 -0.02058886 0.00000000
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00962398
88 0.00327922 0.00159263 -0.00679161 -0.02058886 0.00000000
89 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012290
90 0.00181869 0.00724918 0.03173845 -0.00378837 0.00000000
91 0.00000000 0.00000000 0.00000000 0.00000000 -0.01378382
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00007872
93 -0.00087848 0.00030960 0.00097919 0.00468227 0.00000000
94 0.00000000 0.00000000 0.00000000 0.00000000 -0.00616431
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
96 0.00000000 0.00000000 0.00000000 0.00000000 -0.01446332
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00017602
98 -0.00087848 0.00030960 0.00097919 0.00468227 0.00000000
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00018470
100 -0.00204446 0.00108315 0.01193928 0.01892578 0.00000000
101 0.00000000 0.00000000 0.00000000 0.00000000 -0.02529987
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00014449
103 -0.00131061 0.00165569 -0.00351835 0.00425787 0.00000000
104 0.00000000 0.00000000 0.00000000 0.00000000 -0.01131444
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 0.00000000 0.00000000 0.00000000 0.00000000 -0.01768393
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00032308
108 -0.00131061 0.00165569 -0.00351835 0.00425787 0.00000000
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00022583
110 -0.00233035 0.00077882 -0.00394694 0.01637459 0.00000000
6 7 8 9 10
1 0.00000000 0.00109049 -0.01653422 0.00000000 0.00000000
2 0.00000000 0.60543054 0.05683906 0.00000000 0.00000000
3 0.00000000 0.07521831 0.18133833 0.00000000 0.00000000
4 0.00000000 0.36971121 -1.70064713 0.00000000 0.00000000
5 0.00000000 0.03493139 -4.63151554 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
6 0.00578851 0.00000000 0.00000000 -0.00141960 0.20308090
7 0.45328236 0.00000000 0.00000000 -0.20308090 -0.00141960
8 0.00000000 -0.71474147 -0.10564756 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
9 0.00218470 0.00000000 0.00000000 -0.00117773 0.16848046
10 0.17107784 0.00000000 0.00000000 -0.16848046 -0.00117773
11 0.00000000 -0.31648108 -0.36771209 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
12 0.00089756 0.00000000 0.00000000 0.00080131 -0.11463153
13 0.07028556 0.00000000 0.00000000 0.11463153 0.00080131
14 0.00000000 -0.07478847 -0.74623352 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
15 -0.00003607 0.00000000 0.00000000 -0.01067762 1.52748422
16 -0.00282476 0.00000000 0.00000000 -1.52748422 -0.01067762
17 0.00000000 -0.00495039 -0.50005832 0.00000000 0.00000000
18 0.00000000 0.00976568 0.03452417 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
20 0.00034687 0.00000000 0.00000000 0.00005624 -0.00804482
21 0.00000000 0.00976568 0.03452417 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
22 0.02716214 0.00000000 0.00000000 0.00804482 0.00005624
23 0.00000000 -0.01937610 0.01900184 0.00000000 0.00000000
24 0.00000000 0.00266219 0.30967391 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
26 0.00040411 0.00000000 0.00000000 -0.00036699 0.05250029
27 0.00000000 0.00266219 0.30967391 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
28 0.03164491 0.00000000 0.00000000 -0.05250029 -0.00036699
29 0.00000000 -0.04895891 0.17721050 0.00000000 0.00000000
30 0.00000000 -0.00061116 0.97032591 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
32 0.00006976 0.00000000 0.00000000 -0.00126486 0.18094402
33 0.00000000 -0.00061116 0.97032591 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
34 0.00546241 0.00000000 0.00000000 -0.18094402 -0.00126486
35 0.00000000 0.00579462 0.78367637 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
36 0.00006654 0.00000000 0.00000000 -0.00019836 0.02837684
37 0.00233034 0.00000000 0.00000000 -0.01269051 -0.00008871
38 0.00000000 -0.00144366 0.00847995 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
39 0.00002976 0.00000000 0.00000000 -0.00008871 0.01269051
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
41 0.00016475 0.00000000 0.00000000 -0.00007111 0.01017304
42 0.00521080 0.00000000 0.00000000 -0.02837684 -0.00019836
43 0.00000000 -0.00144366 0.00847995 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
44 0.01290085 0.00000000 0.00000000 -0.01017304 -0.00007111
45 0.00000000 -0.01386013 -0.01311249 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
46 0.00006928 0.00000000 0.00000000 -0.00111224 0.15911116
47 0.00242628 0.00000000 0.00000000 -0.07115667 -0.00049741
48 0.00000000 -0.01846612 -0.05262932 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
49 0.00003098 0.00000000 0.00000000 -0.00049741 0.07115667
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
51 0.00005716 0.00000000 0.00000000 -0.00085031 0.12164034
52 0.00542533 0.00000000 0.00000000 -0.15911116 -0.00111224
53 0.00000000 -0.01846612 -0.05262932 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
54 0.00447620 0.00000000 0.00000000 -0.12164034 -0.00085031
55 0.00000000 -0.03997631 -0.09285540 0.00000000 0.00000000
56 0.00000000 0.00091492 -0.00733876 0.00000000 0.00000000
57 0.00000000 -0.05772617 0.04744653 0.00000000 0.00000000
58 0.00000000 -0.00965059 -0.02248764 0.00000000 0.00000000
59 0.00000000 0.09387289 1.24548840 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
64 0.00467045 0.00000000 0.00000000 0.00077918 -0.11146539
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2020-06-10 10:18:44 +02:00
67 0.00273291 0.00000000 0.00000000 0.00178934 -0.25597346
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2020-06-10 10:18:44 +02:00
70 0.00025832 0.00000000 0.00000000 0.00516905 -0.73945687
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2020-06-10 10:18:44 +02:00
75 -0.00013808 0.00000000 0.00000000 0.00001061 -0.00151804
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
101 0.00032308 0.00000000 0.00000000 0.00013447 -0.01923710
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2020-06-10 10:18:44 +02:00
104 0.00014449 0.00000000 0.00000000 0.00006014 -0.00860309
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
109 0.01768393 0.00000000 0.00000000 0.02744782 0.00019187
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11 12 13 14 15
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
67 0.00000000 0.09439024 -0.00055310 0.00000000 0.00249573
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2020-06-10 10:18:44 +02:00
70 0.00000000 0.58644761 -0.00343639 0.00000000 0.04661871
71 0.00000000 -0.00343639 -0.58644761 0.00000000 2.95066632
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2020-06-10 10:18:44 +02:00
75 0.00000000 0.00685462 -0.00004017 0.00000000 0.00004728
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
81 0.00000000 0.02291726 -0.00013429 0.00000000 -0.00047479
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2020-06-10 10:18:44 +02:00
83 0.00000000 -0.00013429 -0.02291726 0.00000000 -0.03005147
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
89 0.00000000 -0.00030614 -0.05224616 0.00000000 -0.46126811
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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16 17 18 19 20
2020-06-10 10:18:44 +02:00
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21 22 23 24 25
1 -0.01065253 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
54 0.00000000 -0.64951309 -0.00024293 -0.00029555 -0.37235647
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2020-06-10 10:18:44 +02:00
61 0.00000000 -0.00007113 0.19019121 -0.00573611 0.00000455
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2020-06-10 10:18:44 +02:00
64 0.00000000 -0.00003045 0.08142071 0.03038074 -0.00002411
65 0.00000000 0.08142071 0.00003045 0.00002411 0.03038074
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2020-06-10 10:18:44 +02:00
67 0.00000000 -0.00096232 2.57295878 -1.49866818 0.00118955
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69 -1.90207158 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
70 0.00000000 -0.00060947 1.62952773 -1.79655253 0.00142600
71 0.00000000 1.62952773 0.00060947 -0.00142600 -1.79655253
72 3.23249668 0.00000000 0.00000000 0.00000000 0.00000000
73 0.00439546 0.00000000 0.00000000 0.00000000 0.00000000
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
75 0.00000000 -0.00000373 0.00998156 0.00529432 -0.00000420
76 0.00439546 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
77 0.00000000 0.00998156 0.00000373 0.00000420 0.00529432
78 0.00386977 0.00000000 0.00000000 0.00000000 0.00000000
79 0.17259614 0.00000000 0.00000000 0.00000000 0.00000000
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
81 0.00000000 0.00000704 -0.01881265 0.04061768 -0.00003224
82 0.17259614 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
83 0.00000000 -0.01881265 -0.00000704 0.00003224 0.04061768
84 0.07658338 0.00000000 0.00000000 0.00000000 0.00000000
85 1.41089223 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
87 0.00000000 0.00024232 -0.64790166 0.39798601 -0.00031590
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2020-06-10 10:18:44 +02:00
89 0.00000000 -0.64790166 -0.00024232 0.00031590 0.39798601
90 1.73834410 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
91 0.00000000 0.00001149 -0.03071610 0.02392205 -0.00001899
92 0.00000000 -0.01373666 -0.00000514 0.00000849 0.01069826
93 -0.00111597 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
94 0.00000000 0.00000514 -0.01373666 0.01069826 -0.00000849
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2020-06-10 10:18:44 +02:00
96 0.00000000 0.00001052 -0.02811895 0.01205410 -0.00000957
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98 -0.00111597 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
99 0.00000000 -0.02811895 -0.00001052 0.00000957 0.01205410
100 0.02249871 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
101 0.00000000 0.00010859 -0.29033935 0.23088022 -0.00018326
102 0.00000000 -0.12984371 -0.00004856 0.00008196 0.10325277
103 0.06120924 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
104 0.00000000 0.00004856 -0.12984371 0.10325277 -0.00008196
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 0.00000000 0.00002083 -0.05569827 0.02575472 -0.00002044
107 0.00000000 -0.29033935 -0.00010859 0.00018326 0.23088022
108 0.06120924 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
109 0.00000000 -0.05569827 -0.00002083 0.00002044 0.02575472
110 0.16484335 0.00000000 0.00000000 0.00000000 0.00000000
26 27 28 29 30
2020-06-10 10:18:44 +02:00
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2 -0.00632784 0.14196878 0.00000000 0.00000000 0.00000000
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4 -17.12546451 2.78840189 0.00000000 0.00000000 0.00000000
5 -2.18769335 2.66312373 0.00000000 0.00000000 0.00000000
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8 0.19389791 0.41777189 0.00000000 0.00000000 0.00000000
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11 1.20264121 1.92766124 0.00000000 0.00000000 0.00000000
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14 -12.85235109 -0.04190142 0.00000000 0.00000000 0.00000000
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17 -0.57639355 1.27622908 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.01980272
21 0.01393922 0.02936572 0.00008009 -0.01655308 0.00000000
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24 0.04891127 -0.25425728 0.00007747 -0.01601079 0.00000000
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27 0.04891127 -0.25425728 -0.00007747 0.01601079 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021221
29 1.19038132 1.48444551 0.00000000 0.00000000 0.00000000
30 -0.87553348 -0.68857132 0.00305489 -0.63137067 0.00000000
31 0.00000000 0.00000000 -0.72904405 -0.00352748 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.51878595
33 -0.87553348 -0.68857132 -0.00305489 0.63137067 0.00000000
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35 -4.89522892 0.73523691 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00719645
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.07693489
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000325
43 0.01642583 0.01200067 0.00005101 -0.01054336 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001555
45 0.14256259 0.20067443 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.79375976
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007174
48 0.51083826 0.42555688 0.00069064 -0.14273850 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.35498016
50 0.00000000 0.00000000 -0.16482022 -0.00079748 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -1.00359763
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016041
53 0.51083826 0.42555688 -0.00069064 0.14273850 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020282
55 1.87054572 2.22389328 0.00000000 0.00000000 0.00000000
56 0.07250637 0.03262488 0.00000000 0.00000000 0.00000000
57 0.34681054 -0.29410990 0.00000000 0.00000000 0.00000000
58 0.11375955 0.18695283 0.00000000 0.00000000 0.00000000
59 4.81054743 -6.03792393 0.00000000 0.00000000 0.00000000
60 13.82973127 -5.68581992 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.52049049
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00010519
63 -0.15771839 0.05201570 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.48830000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00009868
66 0.51920593 0.66169715 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.13968145
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002823
69 -4.33521852 1.00211084 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 1.61844340
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00032707
72 -2.91789704 -0.62531013 0.00000000 0.00000000 0.00000000
73 -0.00393359 0.02458716 -0.00016955 0.03504199 0.00000000
74 0.00000000 0.00000000 0.04046301 0.00019578 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 -0.00515906
76 -0.00393359 0.02458716 0.00016955 -0.03504199 0.00000000
77 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000104
78 0.00114048 0.03929046 0.00000000 0.00000000 0.00000000
79 0.07051455 0.36502863 0.00042584 -0.08801123 0.00000000
80 0.00000000 0.00000000 -0.10162661 -0.00049172 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 -0.17480079
82 0.07051455 0.36502863 -0.00042584 0.08801123 0.00000000
83 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003533
84 0.09174774 0.21918652 0.00000000 0.00000000 0.00000000
85 2.15530995 1.10924921 -0.00594218 1.22810270 0.00000000
86 0.00000000 0.00000000 1.41809085 0.00686144 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 -2.07005403
88 2.15530995 1.10924921 0.00594218 -1.22810270 0.00000000
89 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041834
90 3.20302518 2.60881325 0.00000000 0.00000000 0.00000000
91 0.00000000 0.00000000 0.00000000 0.00000000 0.11539918
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00001043
93 0.00786095 -0.03017546 -0.00004782 0.00988234 0.00000000
94 0.00000000 0.00000000 0.00000000 0.00000000 0.05160808
95 0.00000000 0.00000000 0.01141115 0.00005521 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.02920621
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00002332
98 0.00786095 -0.03017546 0.00004782 -0.00988234 0.00000000
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000590
100 0.05368347 -0.00325866 0.00000000 0.00000000 0.00000000
101 0.00000000 0.00000000 0.00000000 0.00000000 0.76002964
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00006869
103 0.43059448 0.15056922 0.00033877 -0.07001499 0.00000000
104 0.00000000 0.00000000 0.00000000 0.00000000 0.33989559
105 0.00000000 0.00000000 -0.08084635 -0.00039118 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.68985620
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00015359
108 0.43059448 0.15056922 -0.00033877 0.07001499 0.00000000
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00013941
110 0.66671821 -0.03499207 0.00000000 0.00000000 0.00000000
31 32 33 34 35
1 0.00000000 -0.11338088 0.00885925 0.00000000 0.00000000
2 0.00000000 0.04594799 -0.21377822 0.00000000 0.00000000
3 0.00000000 0.92820727 -0.49212987 0.00000000 0.00000000
4 0.00000000 -10.21711833 -3.92774322 0.00000000 0.00000000
5 0.00000000 -3.46664767 2.17170089 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
6 -0.00002031 0.00000000 0.00000000 0.00308137 0.15553089
7 0.10049680 0.00000000 0.00000000 0.15553089 -0.00308137
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2020-06-10 10:18:44 +02:00
9 -0.00029443 0.00000000 0.00000000 -0.02584363 -1.30444854
10 1.45689921 0.00000000 0.00000000 -1.30444854 0.02584363
11 0.00000000 -3.85471027 0.10237843 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
12 0.00002183 0.00000000 0.00000000 -0.02936463 -1.48216944
13 -0.10799828 0.00000000 0.00000000 -1.48216944 0.02936463
14 0.00000000 6.51784561 -1.27308720 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
15 -0.00016508 0.00000000 0.00000000 -0.01032641 -0.52122204
16 0.81684846 0.00000000 0.00000000 -0.52122204 0.01032641
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18 0.00000000 0.17023421 -0.10692798 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
20 0.00000400 0.00000000 0.00000000 0.00105331 0.05316524
21 0.00000000 0.17023421 -0.10692798 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
22 -0.01980272 0.00000000 0.00000000 0.05316524 -0.00105331
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24 0.00000000 1.79374192 -1.03289639 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
26 -0.00021221 0.00000000 0.00000000 -0.01929247 -0.97378096
27 0.00000000 1.79374192 -1.03289639 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
28 1.05007868 0.00000000 0.00000000 -0.97378096 0.01929247
29 0.00000000 0.71890356 0.55916975 0.00000000 0.00000000
30 0.00000000 5.26176473 1.11068052 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
32 -0.00010484 0.00000000 0.00000000 -0.03810563 -1.92336871
33 0.00000000 5.26176473 1.11068052 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
34 0.51878595 0.00000000 0.00000000 -1.92336871 0.03810563
35 0.00000000 6.05536158 -0.81041811 0.00000000 0.00000000
36 -0.00000325 0.00000000 0.00000000 -0.00194355 -0.09810001
37 0.00719645 0.00000000 0.00000000 -0.04387166 0.00086918
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2020-06-10 10:18:44 +02:00
39 -0.00000145 0.00000000 0.00000000 -0.00086918 -0.04387166
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2020-06-10 10:18:44 +02:00
41 -0.00001555 0.00000000 0.00000000 -0.00113539 -0.05730825
42 0.01609175 0.00000000 0.00000000 -0.09810001 0.00194355
43 0.00000000 -0.02266447 -0.08935071 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
44 0.07693489 0.00000000 0.00000000 -0.05730825 0.00113539
45 0.00000000 -0.14456564 0.06909333 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
46 -0.00016041 0.00000000 0.00000000 -0.02488350 -1.25598611
47 0.35498016 0.00000000 0.00000000 -0.56169406 0.01112824
48 0.00000000 -1.46222019 -0.82272420 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
49 -0.00007174 0.00000000 0.00000000 -0.01112824 -0.56169406
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
51 -0.00020282 0.00000000 0.00000000 -0.02765366 -1.39580893
52 0.79375976 0.00000000 0.00000000 -1.25598611 0.02488350
53 0.00000000 -1.46222019 -0.82272420 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
54 1.00359763 0.00000000 0.00000000 -1.39580893 0.02765366
55 0.00000000 -3.28301160 -0.98292139 0.00000000 0.00000000
56 0.00000000 -0.00524698 0.17724047 0.00000000 0.00000000
57 0.00000000 -0.00629553 0.41020996 0.00000000 0.00000000
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59 0.00000000 8.07792275 3.24128456 0.00000000 0.00000000
60 0.00000000 -10.55765214 -8.49297841 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
61 0.00010519 0.00000000 0.00000000 -0.01299178 -0.65575573
62 -0.52049049 0.00000000 0.00000000 -0.65575573 0.01299178
63 0.00000000 -0.02988419 -0.53214271 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
64 0.00009868 0.00000000 0.00000000 -0.01022519 -0.51611275
65 -0.48830000 0.00000000 0.00000000 -0.51611275 0.01022519
66 0.00000000 -0.12078148 0.69532605 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
67 -0.00002823 0.00000000 0.00000000 0.13077363 6.60075423
68 0.13968145 0.00000000 0.00000000 6.60075423 -0.13077363
69 0.00000000 -5.88344081 -3.99100669 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
70 0.00032707 0.00000000 0.00000000 0.02055534 1.03752366
71 -1.61844340 0.00000000 0.00000000 1.03752366 -0.02055534
72 0.00000000 2.27178763 1.59460616 0.00000000 0.00000000
73 0.00000000 -0.00147884 0.02562142 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
75 -0.00000104 0.00000000 0.00000000 -0.00004356 -0.00219851
76 0.00000000 -0.00147884 0.02562142 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
77 0.00515906 0.00000000 0.00000000 -0.00219851 0.00004356
78 0.00000000 0.00556586 0.00695267 0.00000000 0.00000000
79 0.00000000 -0.04909777 0.52329433 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
81 -0.00003533 0.00000000 0.00000000 -0.00235474 -0.11885454
82 0.00000000 -0.04909777 0.52329433 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
83 0.17480079 0.00000000 0.00000000 -0.11885454 0.00235474
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85 0.00000000 0.13815923 3.66019355 0.00000000 0.00000000
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
87 -0.00041834 0.00000000 0.00000000 -0.04757226 -2.40119345
88 0.00000000 0.13815923 3.66019355 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
89 2.07005403 0.00000000 0.00000000 -2.40119345 0.04757226
90 0.00000000 2.64552759 3.98975695 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
91 0.00002332 0.00000000 0.00000000 -0.00191035 -0.09642430
92 -0.05160808 0.00000000 0.00000000 -0.04312226 0.00085433
93 0.00000000 -0.00249440 -0.01499435 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
94 0.00001043 0.00000000 0.00000000 -0.00085433 -0.04312226
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
96 0.00000590 0.00000000 0.00000000 -0.00152095 -0.07676918
97 -0.11539918 0.00000000 0.00000000 -0.09642430 0.00191035
98 0.00000000 -0.00249440 -0.01499435 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
99 -0.02920621 0.00000000 0.00000000 -0.07676918 0.00152095
100 0.00000000 0.00938806 0.03133000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
101 0.00015359 0.00000000 0.00000000 -0.02064735 -1.04216798
102 -0.33989559 0.00000000 0.00000000 -0.46607169 0.00923378
103 0.00000000 0.09319194 0.27130260 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
104 0.00006869 0.00000000 0.00000000 -0.00923378 -0.46607169
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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103 -0.48145728 0.17384792 -0.00005415 0.00000000 0.00000000
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108 -0.48145728 -0.17384792 0.00005415 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
32 0.00000000 0.00000000 0.76379847 0.00272394 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
51 0.00000000 0.00000000 0.64826077 0.00231190 0.00000000
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53 -2.69352764 -0.23241718 0.00000000 0.00000000 -0.73782770
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60 -7.28022497 2.83726983 0.00000000 0.00000000 7.25870581
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74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
75 0.00000000 0.00000000 0.01554810 0.00005545 0.00000000
76 0.00681491 -0.00824563 0.00000000 0.00000000 -0.12848255
77 0.00000000 0.00000000 0.00005545 -0.01554810 0.00000000
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
81 0.00000000 0.00000000 0.10676717 0.00038077 0.00000000
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83 0.00000000 0.00000000 0.00038077 -0.10676717 0.00000000
84 -1.12720834 -0.81380072 0.00000000 0.00000000 -1.22691740
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86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
87 0.00000000 0.00000000 0.41046796 0.00146386 0.00000000
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89 0.00000000 0.00000000 0.00146386 -0.41046795 0.00000000
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91 0.00000000 0.00000000 0.30532916 0.00108890 0.00000000
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94 0.00000000 0.00000000 0.13654735 0.00048697 0.00000000
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2020-06-10 10:18:44 +02:00
96 0.00000000 0.00000000 0.11829916 0.00042189 0.00000000
97 0.00000000 0.00000000 0.00108890 -0.30532916 0.00000000
98 0.01197754 0.02705600 0.00000000 0.00000000 0.12130619
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101 0.00000000 0.00000000 2.27822862 0.00812488 0.00000000
102 0.00000000 0.00000000 0.00363356 -1.01885481 0.00000000
103 2.41054524 1.70952461 0.00000000 0.00000000 1.31928434
104 0.00000000 0.00000000 1.01885481 0.00363356 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 0.00000000 0.00000000 1.38389628 0.00493541 0.00000000
107 0.00000000 0.00000000 0.00812488 -2.27822862 0.00000000
108 2.41054524 1.70952461 0.00000000 0.00000000 1.31928434
109 0.00000000 0.00000000 0.00493541 -1.38389628 0.00000000
110 5.38593164 4.17646226 0.00000000 0.00000000 4.47173309
56 57 58 59 60
2020-06-10 10:18:44 +02:00
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02918404
2 0.00000000 0.00000000 0.00000000 0.00000000 0.14566320
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2020-06-10 10:18:44 +02:00
8 0.00000000 0.00000000 0.00000000 0.00000000 1.62603020
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2020-06-10 10:18:44 +02:00
11 0.00000000 0.00000000 0.00000000 0.00000000 1.20041024
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
21 0.00000000 0.00000000 0.01394883 -0.03004540 0.36313934
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2020-06-10 10:18:44 +02:00
23 0.00000000 0.00000000 0.00000000 0.00000000 0.01767469
24 0.00000000 0.00000000 0.03505951 -0.07551724 3.26215891
25 0.00000000 0.00000000 0.08719980 0.04048323 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
27 0.00000000 0.00000000 -0.03505951 0.07551724 3.26215891
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
29 0.00000000 0.00000000 0.00000000 0.00000000 5.32870784
30 0.00000000 0.00000000 -0.09811883 0.21134534 -1.16695701
31 0.00000000 0.00000000 -0.24404058 -0.11329787 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
33 0.00000000 0.00000000 0.09811883 -0.21134534 -1.16695701
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
35 0.00000000 0.00000000 0.00000000 0.00000000 -1.13055527
36 -0.00190176 0.01441732 0.00000000 0.00000000 0.00000000
37 0.01934286 0.00255148 0.00000000 0.00000000 0.00000000
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39 0.00255148 -0.01934286 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
42 -0.01441732 -0.00190176 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 0.04735470 -0.10200075 0.32520051
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02014144
46 0.04150079 -0.31461869 0.00000000 0.00000000 0.00000000
47 -0.42210527 -0.05567915 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.05333481 -0.11488175 2.77853429
49 -0.05567915 0.42210527 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.13265402 0.06158573 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
52 0.31461869 0.04150079 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.05333481 0.11488175 2.77853429
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
55 0.00000000 0.00000000 0.00000000 0.00000000 6.34510611
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.13897388
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.74237934
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.29007295
59 0.00000000 0.00000000 0.00000000 0.00000000 -9.46993010
60 0.00000000 0.00000000 0.00000000 0.00000000 7.66184394
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
63 0.00000000 0.00000000 0.00000000 0.00000000 0.24836953
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
66 0.00000000 0.00000000 0.00000000 0.00000000 -1.25099630
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
69 0.00000000 0.00000000 0.00000000 0.00000000 7.87152637
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
72 0.00000000 0.00000000 0.00000000 0.00000000 -1.68808564
73 0.00000000 0.00000000 -0.00131242 0.00282692 -0.00914598
74 0.00000000 0.00000000 -0.00326425 -0.00151546 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
76 0.00000000 0.00000000 0.00131242 -0.00282692 -0.00914598
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
78 0.00000000 0.00000000 0.00000000 0.00000000 -0.03298695
79 0.00000000 0.00000000 -0.44967435 0.96858652 -0.61166554
80 0.00000000 0.00000000 -1.11842737 -0.51923922 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
82 0.00000000 0.00000000 0.44967435 -0.96858652 -0.61166554
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
84 0.00000000 0.00000000 0.00000000 0.00000000 1.25841703
85 0.00000000 0.00000000 0.27584076 -0.59415361 -1.38223715
86 0.00000000 0.00000000 0.68606949 0.31851347 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
88 0.00000000 0.00000000 -0.27584076 0.59415361 -1.38223715
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
90 0.00000000 0.00000000 0.00000000 0.00000000 -3.41387745
91 0.01347346 -0.10214271 0.00000000 0.00000000 0.00000000
92 -0.13703882 -0.01807655 0.00000000 0.00000000 0.00000000
93 0.00000000 0.00000000 0.01371973 -0.02955194 -0.00162635
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96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
97 0.10214271 0.01347346 0.00000000 0.00000000 0.00000000
98 0.00000000 0.00000000 -0.01371973 0.02955194 -0.00162635
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
100 0.00000000 0.00000000 0.00000000 0.00000000 -0.05736950
101 -0.11828666 0.89673462 0.00000000 0.00000000 0.00000000
102 1.20309574 0.15869820 0.00000000 0.00000000 0.00000000
103 0.00000000 0.00000000 -0.08997239 0.19379812 0.21177344
104 0.15869820 -1.20309574 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 -0.22377879 -0.10389117 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
107 -0.89673462 -0.11828666 0.00000000 0.00000000 0.00000000
108 0.00000000 0.00000000 0.08997239 -0.19379812 0.21177344
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
110 0.00000000 0.00000000 0.00000000 0.00000000 -1.63411297
61 62 63 64 65
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01434165
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01132501
3 0.00000000 0.00000000 0.00000000 0.00000000 0.37640107
2020-06-10 10:18:44 +02:00
4 0.00000000 0.00000000 0.00000000 0.00000000 14.14255835
5 0.00000000 0.00000000 0.00000000 0.00000000 0.28033920
2020-06-10 10:18:44 +02:00
6 -0.66652859 -0.00978335 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.21058926
2020-06-10 10:18:44 +02:00
9 1.51045179 0.02217052 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.78765915
2020-06-10 10:18:44 +02:00
12 1.53874504 0.02258581 0.00000000 0.00000000 0.00000000
13 0.02258581 -1.53874504 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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26 -0.10102112 -0.00148280 0.00000000 0.00000000 0.00000000
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28 -0.00148280 0.10102112 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
30 0.00000000 0.00000000 0.11451061 0.00001261 -0.56448235
31 0.00000000 0.00000000 -0.00001456 0.13222546 0.00000000
32 0.33574622 0.00492811 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.11451061 -0.00001261 -0.56448235
34 0.00492811 -0.33574622 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 2.10308543
2020-06-10 10:18:44 +02:00
36 -0.18382298 -0.00269817 0.00000000 0.00000000 0.00000000
37 -0.00120666 0.08220814 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
46 -0.12085743 -0.00177395 0.00000000 0.00000000 0.00000000
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51 -0.92994597 -0.01364981 0.00000000 0.00000000 0.00000000
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54 -0.01364981 0.92994597 0.00000000 0.00000000 0.00000000
55 0.00000000 0.00000000 0.00000000 0.00000000 0.24543126
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2020-06-10 10:18:44 +02:00
61 -0.18449485 -0.00270803 0.00000000 0.00000000 0.00000000
62 -0.00270803 0.18449485 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37465583
2020-06-10 10:18:44 +02:00
64 0.23857827 0.00350187 0.00000000 0.00000000 0.00000000
65 0.00350187 -0.23857827 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -1.52912193
2020-06-10 10:18:44 +02:00
67 -2.75285047 -0.04040654 0.00000000 0.00000000 0.00000000
68 -0.04040654 2.75285047 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 8.56076388
70 -0.33188667 -0.00487146 0.00000000 0.00000000 0.00000000
71 -0.00487146 0.33188667 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
73 0.00000000 0.00000000 0.00166766 0.00000018 0.03012672
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
101 1.97930725 0.02905241 0.00000000 0.00000000 0.00000000
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103 0.00000000 0.00000000 1.37648301 0.00015159 -1.49253964
104 0.88517311 0.01299263 0.00000000 0.00000000 0.00000000
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106 -0.91463414 -0.01342507 0.00000000 0.00000000 0.00000000
107 0.02905241 -1.97930725 0.00000000 0.00000000 0.00000000
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109 -0.01342507 0.91463414 0.00000000 0.00000000 0.00000000
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66 67 68 69 70
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
26 0.00000000 -0.00483213 4.32626601 2.23276106 0.00136239
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2020-06-10 10:18:44 +02:00
28 0.00000000 -4.32626601 -0.00483213 -0.00136239 2.23276106
29 -2.90732839 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
32 0.00000000 -0.00095336 0.85355135 0.62177560 0.00037940
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2020-06-10 10:18:44 +02:00
34 0.00000000 -0.85355135 -0.00095336 -0.00037940 0.62177560
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
39 0.00000000 -0.00005298 0.04743308 -0.05785959 -0.00003530
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
44 0.00000000 -0.39579299 -0.00044207 0.00005076 -0.08318599
45 -0.82809543 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
49 0.00000000 -0.00073522 0.65824662 -0.73180032 -0.00044653
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2020-06-10 10:18:44 +02:00
51 0.00000000 -0.00274525 2.45785690 0.53260300 0.00032498
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2020-06-10 10:18:44 +02:00
54 0.00000000 -2.45785690 -0.00274525 -0.00032498 0.53260300
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2020-06-10 10:18:44 +02:00
61 0.00000000 -0.00015019 0.13446505 0.03326579 0.00002030
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63 0.24503065 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
64 0.00000000 0.00079387 -0.71075753 -0.47909569 -0.00029234
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2020-06-10 10:18:44 +02:00
67 0.00000000 0.00575872 -5.15585173 -2.54721413 -0.00155426
68 0.00000000 5.15585173 0.00575872 0.00155426 -2.54721413
69 18.76661119 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
70 0.00000000 0.00075406 -0.67511495 -0.62774857 -0.00038304
71 0.00000000 0.67511495 0.00075406 0.00038304 -0.62774857
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2020-06-10 10:18:44 +02:00
75 0.00000000 -0.00000327 0.00292431 -0.00374651 -0.00000229
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2020-06-10 10:18:44 +02:00
77 0.00000000 -0.00292431 -0.00000327 0.00000229 -0.00374651
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2020-06-10 10:18:44 +02:00
81 0.00000000 -0.00193054 1.72843202 0.95254784 0.00058123
82 -1.42779226 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
83 0.00000000 -1.72843202 -0.00193054 -0.00058123 0.95254784
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85 -3.15882937 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
87 0.00000000 -0.00327530 2.93241438 1.27664121 0.00077898
88 -3.15882937 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
89 0.00000000 -2.93241438 -0.00327530 -0.00077898 1.27664121
90 -10.28300317 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
94 0.00000000 0.00002513 -0.02249711 0.00553242 0.00000338
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2020-06-10 10:18:44 +02:00
96 0.00000000 -0.00003856 0.03452187 -0.03271683 -0.00001996
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2020-06-10 10:18:44 +02:00
99 0.00000000 -0.03452187 -0.00003856 0.00001996 -0.03271683
100 -0.31622615 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
101 0.00000000 0.00011066 -0.09907646 -0.28109366 -0.00017152
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103 -3.01616012 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
104 0.00000000 0.00004949 -0.04430834 -0.12570891 -0.00007671
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 0.00000000 0.00227411 -2.03603746 -0.67548636 -0.00041217
107 0.00000000 0.09907646 0.00011066 0.00017152 -0.28109366
108 -3.01616012 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
109 0.00000000 2.03603746 0.00227411 0.00041217 -0.67548636
110 -4.77578114 0.00000000 0.00000000 0.00000000 0.00000000
71 72 73 74 75
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
24 -0.67466026 -0.00086973 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 1.61920099
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2020-06-10 10:18:44 +02:00
30 0.21464216 0.00027670 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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44 0.00000000 0.00000000 0.00000000 0.00000000 1.32827146
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
46 0.00000000 0.00000000 0.00666585 0.42298211 0.00709138
47 0.00000000 0.00000000 0.56749005 -0.00894317 0.29969932
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2020-06-10 10:18:44 +02:00
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048687
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.04601056
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.00674591
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.63750100
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.00967873
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.91465747
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00157784
71 0.00000000 0.00000000 0.00000000 0.00000000 0.14910868
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
73 -0.00449054 -0.00000579 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
79 0.00894206 0.00001153 0.00000000 0.00000000 0.00000000
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81 0.00000000 0.00000000 0.00000000 0.00000000 0.00518944
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83 0.00000000 0.00000000 0.00000000 0.00000000 0.49041187
84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
85 0.04299994 0.00005543 0.00000000 0.00000000 0.00000000
86 0.00006401 -0.04965205 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00525251
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89 0.00000000 0.00000000 0.00000000 0.00000000 0.49637206
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2020-06-10 10:18:44 +02:00
91 0.00000000 0.00000000 -0.00033375 -0.02117810 0.00100516
92 0.00000000 0.00000000 -0.02841341 0.00044777 0.04248070
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100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
101 0.00000000 0.00000000 0.00078813 0.05001100 -0.00361104
102 0.00000000 0.00000000 0.06709680 -0.00105739 -0.15261143
103 0.07224532 0.00009313 0.00000000 0.00000000 0.00000000
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107 0.00000000 0.00000000 -0.05001100 0.00078813 -0.34124953
108 -0.07224532 -0.00009313 0.00000000 0.00000000 0.00000000
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76 77 78 79 80
2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
75 0.00000000 0.00000000 -0.00263670 -0.00029548 0.00000000
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2020-06-10 10:18:44 +02:00
81 0.00000000 0.00000000 -2.13202459 -0.23892395 0.00000000
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2020-06-10 10:18:44 +02:00
87 0.00000000 0.00000000 -1.24250143 -0.13924011 0.00000000
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2020-06-10 10:18:44 +02:00
96 0.00000000 0.00000000 -0.02988803 -0.00334938 0.00000000
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100 -0.12536592 -0.23591661 0.00000000 0.00000000 0.13805993
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103 0.82291439 -1.20556741 0.00000000 0.00000000 1.18892428
104 0.00000000 0.00000000 0.34463294 0.03862107 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 0.00000000 0.00000000 2.18148885 0.24446713 0.00000000
107 0.00000000 0.00000000 -0.08635933 0.77062268 0.00000000
108 0.82291439 -1.20556741 0.00000000 0.00000000 1.18892428
109 0.00000000 0.00000000 -0.24446713 2.18148885 0.00000000
110 3.04139698 -3.27526355 0.00000000 0.00000000 0.84291252
86 87 88 89 90
1 0.00000000 0.00000000 0.46769626 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
22 -0.37581393 0.07478558 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
26 -0.17588516 -0.88386142 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
28 -0.88386142 0.17588516 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
32 -0.07862583 -0.39511201 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
34 -0.39511201 0.07862583 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
39 0.01396719 0.07018819 0.00000000 0.03247892 0.05235921
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
41 -0.12549642 -0.63064698 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
44 -0.63064698 0.12549642 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
46 -0.02696464 -0.13550323 0.00000000 0.05998510 0.09670187
47 -0.06059889 0.01205895 0.00000000 -0.12973917 0.08047846
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2020-06-10 10:18:44 +02:00
49 -0.01205895 -0.06059889 0.00000000 -0.08047846 -0.12973917
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2020-06-10 10:18:44 +02:00
51 -0.03141811 -0.15788289 0.00000000 0.00000000 0.00000000
52 -0.13550323 0.02696464 0.00000000 0.09670187 -0.05998510
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2020-06-10 10:18:44 +02:00
54 -0.15788289 0.03141811 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
61 -0.70893903 -3.56257383 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
64 0.43007894 2.16124082 0.00000000 0.00000000 0.00000000
65 2.16124082 -0.43007894 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.98303795 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
67 0.73583964 3.69775532 0.00000000 0.00000000 0.00000000
68 3.69775532 -0.73583964 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 -3.30831032 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
70 0.00021264 0.00106859 0.00000000 0.00000000 0.00000000
71 0.00106859 -0.00021264 0.00000000 0.00000000 0.00000000
72 0.00000000 0.00000000 -0.22322434 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
75 0.00321138 0.01613787 0.00000000 0.00000000 0.00000000
76 0.00000000 0.00000000 0.56652479 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
77 0.01613787 -0.00321138 0.00000000 0.00000000 0.00000000
78 0.00000000 0.00000000 0.04848279 0.00000000 0.00000000
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80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
81 -0.13128771 -0.65974951 0.00000000 0.00000000 0.00000000
82 0.00000000 0.00000000 4.69723914 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
83 -0.65974951 0.13128771 0.00000000 0.00000000 0.00000000
84 0.00000000 0.00000000 5.44637703 0.00000000 0.00000000
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86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
87 -0.17657193 -0.88731261 0.00000000 0.00000000 0.00000000
88 0.00000000 0.00000000 5.24052408 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
89 -0.88731261 0.17657193 0.00000000 0.00000000 0.00000000
90 0.00000000 0.00000000 4.24268673 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
91 -0.01275183 -0.06408072 0.00000000 0.50268423 0.81037626
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2020-06-10 10:18:44 +02:00
94 -0.00570279 -0.02865777 0.00000000 -0.67442167 -1.08723385
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
99 -0.21253307 0.04229330 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
101 -0.41625516 -2.09177333 0.00000000 -0.25289547 -0.40769229
102 -0.93546947 0.18615497 0.00000000 0.54697660 -0.33929488
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2020-06-10 10:18:44 +02:00
104 -0.18615497 -0.93546947 0.00000000 0.33929488 0.54697660
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 -0.03082923 -0.15492363 0.00000000 0.00000000 0.00000000
107 -2.09177333 0.41625516 0.00000000 -0.40769229 0.25289547
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2020-06-10 10:18:44 +02:00
109 -0.15492363 0.03082923 0.00000000 0.00000000 0.00000000
110 0.00000000 0.00000000 1.73513053 0.00000000 0.00000000
91 92 93 94 95
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
24 -0.43160273 -0.00203359 -0.11581446 0.00345258 0.00000000
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2020-06-10 10:18:44 +02:00
30 -0.08746278 -0.00041210 0.09625464 -0.00286947 0.00000000
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
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2020-06-10 10:18:44 +02:00
96 0.00000000 0.00000000 0.00000000 0.00000000 -2.44875402
97 0.00000000 0.00000000 0.00000000 0.00000000 -6.22587893
98 -0.64757139 0.12637612 -0.08592571 0.45747976 0.00000000
2020-06-10 10:18:44 +02:00
99 0.00000000 0.00000000 0.00000000 0.00000000 -2.72222547
100 2.04706204 -0.25398133 -0.05515962 0.38384535 0.00000000
2020-06-10 10:18:44 +02:00
101 0.00000000 0.00000000 0.00000000 0.00000000 -3.39302482
102 0.00000000 0.00000000 0.00000000 0.00000000 -1.68686747
103 1.67176231 -0.95899485 0.74310099 -1.23493072 0.00000000
2020-06-10 10:18:44 +02:00
104 0.00000000 0.00000000 0.00000000 0.00000000 -1.51740683
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 0.00000000 0.00000000 0.00000000 0.00000000 -1.33630572
107 0.00000000 0.00000000 0.00000000 0.00000000 -3.77195034
108 1.67176231 -0.95899485 0.74310099 -1.23493072 0.00000000
2020-06-10 10:18:44 +02:00
109 0.00000000 0.00000000 0.00000000 0.00000000 -1.48554140
110 1.90754016 -2.65113716 1.49269876 -0.39136549 0.00000000
106 107 108 109 110
2020-06-10 10:18:44 +02:00
1 0.00000000 2.01607804 -1.33741906 -0.75660646 14.17628386
2 0.00000000 6.95721134 -4.59376529 -2.67462108 48.54199177
3 0.00000000 1.27176989 -0.32689513 -0.26715204 1.48799947
4 0.00000000 -0.19617938 14.75799829 5.59674664 13.01809861
5 0.00000000 0.49336329 1.05023871 -0.41704434 1.37502272
6 0.01377443 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.01239067 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 3.65801176 1.70060831 -0.11544304 -1.24423732
9 -0.40759479 0.00000000 0.00000000 0.00000000 0.00000000
10 0.36664831 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 -5.11459945 -3.12695669 0.00473782 23.28363258
12 -0.91502677 0.00000000 0.00000000 0.00000000 0.00000000
13 0.82310430 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 -4.96985258 9.00340953 4.05351717 -4.09807496
15 0.08739416 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.07861465 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.05148155 0.39359858 -0.06834138 0.02737416
18 0.00000000 -0.19360837 0.11126527 0.12018591 -2.76787377
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
20 -0.13215470 0.00000000 0.00000000 0.00000000 0.00000000
21 0.00000000 -0.19360837 0.11126527 0.12018591 -2.76787377
22 0.11887860 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 -1.09893694 0.53541045 0.11995991 -1.24207331
24 0.00000000 0.94593782 -0.28479527 -0.39558442 -1.05762002
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
26 -0.33260776 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.94593782 -0.28479527 -0.39558442 -1.05762002
28 0.29919439 0.00000000 0.00000000 0.00000000 0.00000000
29 0.00000000 -2.81579305 -1.29068481 0.39071928 13.00475962
30 0.00000000 -0.46621573 -0.11854206 -0.12811206 -2.28719705
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
32 -0.41861607 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.46621573 -0.11854206 -0.12811206 -2.28719705
34 0.37656242 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -2.13538303 2.50322925 1.24415968 -2.27266587
36 0.09903242 0.00000000 0.00000000 0.00000000 0.00000000
37 -0.03983946 0.00000000 0.00000000 0.00000000 0.00000000
38 0.00000000 1.47707918 0.25443956 -0.05739309 -0.92944587
39 0.04428865 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
41 -0.16832847 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.08908375 0.00000000 0.00000000 0.00000000 0.00000000
43 0.00000000 1.47707918 0.25443956 -0.05739309 -0.92944587
44 0.15141839 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 1.06892421 0.53151765 -0.12114466 0.54698779
46 0.01987996 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00799745 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 1.33496777 -0.40118461 -0.38709997 2.69966327
49 0.00889059 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
51 -0.09934782 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.01788284 0.00000000 0.00000000 0.00000000 0.00000000
53 0.00000000 1.33496777 -0.40118461 -0.38709997 2.69966327
54 0.08936746 0.00000000 0.00000000 0.00000000 0.00000000
55 0.00000000 0.92345963 -0.84255122 -0.05351238 9.20739385
56 0.00000000 7.07090258 -3.14837143 1.55640300 -2.50314055
57 0.00000000 23.03656925 -11.39008272 9.79822425 -8.18133797
58 0.00000000 -2.83889841 -0.35521228 -1.14480353 -0.13702465
59 0.00000000 1.90561585 1.23543398 11.32497951 -40.14838704
60 0.00000000 1.34376214 -5.41727763 0.64920460 2.63393202
61 -6.37157686 0.00000000 0.00000000 0.00000000 0.00000000
62 5.73149604 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -2.51909290 -9.15627082 -2.51514659 -1.40782095
64 12.48667836 0.00000000 0.00000000 0.00000000 0.00000000
65 -11.23228192 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 3.59873894 16.00764187 4.55474581 7.97014064
67 4.23075408 0.00000000 0.00000000 0.00000000 0.00000000
68 -3.80573769 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00000000 6.94007772 10.25594735 2.09463627 15.06675728
70 -0.12224038 0.00000000 0.00000000 0.00000000 0.00000000
71 0.10996026 0.00000000 0.00000000 0.00000000 0.00000000
72 0.00000000 -0.02694990 0.50736129 -0.07327283 -0.62571499
73 0.00000000 -2.39889423 1.40568372 -3.20250589 0.45437530
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
75 -0.00107677 0.00000000 0.00000000 0.00000000 0.00000000
76 0.00000000 -2.39889423 1.40568372 -3.20250589 0.45437530
77 0.00096860 0.00000000 0.00000000 0.00000000 0.00000000
78 0.00000000 -1.65155315 1.25857144 -3.25150949 0.72720127
79 0.00000000 -2.44777498 0.05433024 -5.19896623 0.68808269
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
81 -0.16884109 0.00000000 0.00000000 0.00000000 0.00000000
82 0.00000000 -2.44777498 0.05433024 -5.19896623 0.68808269
83 0.15187952 0.00000000 0.00000000 0.00000000 0.00000000
84 0.00000000 -3.01808639 0.12924548 -5.10792845 -3.93829642
85 0.00000000 0.98928491 -3.85588817 -3.66177337 1.57693230
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
87 -0.49097982 0.00000000 0.00000000 0.00000000 0.00000000
88 0.00000000 0.98928491 -3.85588817 -3.66177337 1.57693230
89 0.44165659 0.00000000 0.00000000 0.00000000 0.00000000
90 0.00000000 -3.13654003 -3.96476412 -2.93938721 -4.66108269
91 -6.22587893 0.00000000 0.00000000 0.00000000 0.00000000
92 2.50459056 0.00000000 0.00000000 0.00000000 0.00000000
93 0.00000000 -1.06676452 -3.80477888 -1.02621187 -0.43479646
94 -2.78429770 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
96 -2.72222547 0.00000000 0.00000000 0.00000000 0.00000000
97 5.60043474 0.00000000 0.00000000 0.00000000 0.00000000
98 0.00000000 -1.06676452 -3.80477888 -1.02621187 -0.43479646
99 2.44875402 0.00000000 0.00000000 0.00000000 0.00000000
100 0.00000000 -3.38563515 -8.18867369 -2.17794130 -0.04417802
101 -3.77195034 0.00000000 0.00000000 0.00000000 0.00000000
102 1.51740683 0.00000000 0.00000000 0.00000000 0.00000000
103 0.00000000 -1.41725098 -3.23288330 -0.74195763 1.62542165
104 -1.68686747 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2020-06-10 10:18:44 +02:00
106 -1.48554140 0.00000000 0.00000000 0.00000000 0.00000000
107 3.39302482 0.00000000 0.00000000 0.00000000 0.00000000
108 0.00000000 -1.41725098 -3.23288330 -0.74195763 1.62542165
109 1.33630572 0.00000000 0.00000000 0.00000000 0.00000000
110 0.00000000 -0.64135301 -7.18800240 -1.98692338 4.20024237
---------------------------------------
MO energies
---------------------------------------
1
1 -20.66613651
2 -11.36367163
3 -1.51894988
4 -0.80423113
5 -0.63800627
6 -0.63800627
7 -0.55542472
8 0.06629074
9 0.06864544
10 0.06864544
11 0.07485824
12 0.14762750
13 0.14762750
14 0.15840722
15 0.19616653
16 0.19616653
17 0.26278903
18 0.29508015
19 0.29615398
20 0.29615398
21 0.36713947
22 0.39080815
23 0.39080815
24 0.44936267
25 0.44936267
26 0.49955734
27 0.69776148
28 0.72514139
29 0.72514139
30 0.73183239
31 0.73183239
32 0.73983874
33 0.86205487
34 0.94542417
35 0.94542417
36 1.03931372
37 1.04755747
38 1.04755747
39 1.07235798
40 1.07235798
41 1.13826485
42 1.13826485
43 1.20692856
44 1.22846544
45 1.22846544
46 1.27239476
47 1.27563051
48 1.27563051
49 1.58683285
50 1.58683285
51 1.59424830
52 1.68596048
53 2.07794982
54 2.07794982
55 2.11731856
56 2.14291485
57 2.14291485
58 2.17892456
59 2.17892456
60 2.34611825
61 2.48796256
62 2.48796256
63 2.58086985
64 2.58086985
65 2.62685798
66 2.89296646
67 2.96552513
68 2.96552513
69 3.08667603
70 3.08667603
71 3.39438622
72 3.39438622
73 3.41958706
74 3.41958706
75 3.64611163
76 3.64611163
77 3.66062272
78 3.74015133
79 3.74015133
80 3.85221485
81 4.11634868
82 4.48135911
83 4.60918351
84 4.60918351
85 5.56512609
86 5.67102790
87 5.67102790
88 6.23973957
89 6.46713609
90 6.46713609
91 6.74637750
92 6.74637750
93 7.02675375
94 7.02675375
95 7.06222050
96 7.06222050
97 7.40950238
98 7.40950238
99 7.70030047
100 7.70030047
101 7.70899623
102 7.77222526
103 8.61830918
104 9.95483370
105 13.94355048
106 13.94355048
107 14.51671462
108 16.02128704
109 17.72343070
110 27.34969943
2020-06-10 10:18:44 +02:00
Total CPU time for RHF = 2.573 seconds
AO to MO transformation... Please be patient
2020-06-10 10:18:44 +02:00
Total CPU time for AO to MO transformation = 51.373 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
2020-06-10 10:18:44 +02:00
*** Quasiparticle energies obtained by linearization ***
2020-06-10 10:18:44 +02:00
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.627846 | 17.084546 |
| 2 | 0.631138 | 17.174128 |
| 3 | 0.631138 | 17.174128 |
| 4 | 0.635062 | 17.280917 |
| 5 | 0.705819 | 19.206327 |
| 6 | 0.705819 | 19.206327 |
| 7 | 0.706652 | 19.228972 |
| 8 | 0.710700 | 19.339143 |
| 9 | 0.710700 | 19.339143 |
| 10 | 0.713486 | 19.414950 |
| 11 | 0.713486 | 19.414950 |
| 12 | 0.715478 | 19.469149 |
| 13 | 0.719865 | 19.588520 |
| 14 | 0.739208 | 20.114870 |
| 15 | 0.739208 | 20.114870 |
| 16 | 0.784023 | 21.334364 |
| 17 | 0.784023 | 21.334364 |
| 18 | 0.785634 | 21.378184 |
| 19 | 0.797525 | 21.701774 |
| 20 | 0.797525 | 21.701774 |
| 21 | 0.802919 | 21.848540 |
| 22 | 0.802919 | 21.848540 |
| 23 | 0.825101 | 22.452151 |
| 24 | 0.831557 | 22.627831 |
| 25 | 0.834173 | 22.698998 |
| 26 | 0.843680 | 22.957692 |
| 27 | 0.843680 | 22.957692 |
| 28 | 0.859660 | 23.392527 |
| 29 | 0.859660 | 23.392527 |
| 30 | 0.871145 | 23.705071 |
| 31 | 0.876944 | 23.862873 |
| 32 | 0.877262 | 23.871523 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -562.354218 | 17.564112 | 0.760850 | -548.990567 |
| 2 | -309.221255 | 9.414301 | 0.425773 | -305.212904 |
| 3 | -41.332731 | 4.628187 | 0.228646 | -40.274513 |
| 4 | -21.884244 | 1.709012 | 0.910482 | -20.328219 |
| 5 | -17.361035 | 0.289724 | 0.929492 | -17.091739 |
| 6 | -17.361035 | 0.289724 | 0.929492 | -17.091739 |
| 7 | -15.113876 | 0.338238 | 0.932850 | -14.798351 |
| 8 | 1.803863 | -0.146473 | 0.995083 | 1.658110 |
| 9 | 1.867938 | -0.203679 | 0.991742 | 1.665941 |
| 10 | 1.867938 | -0.203679 | 0.991742 | 1.665941 |
| 11 | 2.036996 | -0.093129 | 0.997080 | 1.944139 |
| 12 | 4.017149 | -0.950462 | 0.967309 | 3.097759 |
| 13 | 4.017149 | -0.950462 | 0.967309 | 3.097759 |
| 14 | 4.310480 | -0.126256 | 0.996339 | 4.184686 |
| 15 | 5.337963 | -0.293271 | 0.989510 | 5.047768 |
| 16 | 5.337963 | -0.293271 | 0.989510 | 5.047768 |
| 17 | 7.150854 | -0.382789 | 0.989444 | 6.772106 |
| 18 | 8.029540 | -0.390411 | 0.987339 | 7.644072 |
| 19 | 8.058760 | -0.359901 | 0.989115 | 7.702777 |
| 20 | 8.058760 | -0.359901 | 0.989115 | 7.702777 |
| 21 | 9.990374 | -0.295176 | 0.990434 | 9.698022 |
| 22 | 10.634431 | -0.633466 | 0.979480 | 10.013964 |
| 23 | 10.634431 | -0.633466 | 0.979480 | 10.013964 |
| 24 | 12.227781 | -0.756103 | 0.977980 | 11.488328 |
| 25 | 12.227781 | -0.756103 | 0.977980 | 11.488328 |
| 26 | 13.593648 | -0.530649 | 0.985427 | 13.070732 |
| 27 | 18.987057 | -1.233317 | 0.906207 | 17.869416 |
| 28 | 19.732102 | -0.789304 | 0.968096 | 18.967980 |
| 29 | 19.732102 | -0.789304 | 0.968096 | 18.967980 |
| 30 | 19.914174 | -0.933593 | 0.953921 | 19.023600 |
| 31 | 19.914174 | -0.933593 | 0.953921 | 19.023600 |
| 32 | 20.132038 | -0.866955 | 0.939989 | 19.317109 |
| 33 | 23.457708 | -1.404869 | 0.775851 | 22.367739 |
| 34 | 25.726302 | -1.580985 | 0.749737 | 24.540979 |
| 35 | 25.726302 | -1.580985 | 0.749737 | 24.540979 |
| 36 | 28.281167 | -1.096296 | 0.765752 | 27.441676 |
| 37 | 28.505491 | -1.932048 | 0.386765 | 27.758243 |
| 38 | 28.505491 | -1.932048 | 0.386765 | 27.758243 |
| 39 | 29.180347 | -2.741934 | 0.111159 | 28.875556 |
| 40 | 29.180347 | -2.741934 | 0.111159 | 28.875556 |
| 41 | 30.973764 | -2.034276 | 0.719445 | 29.510215 |
| 42 | 30.973764 | -2.034276 | 0.719445 | 29.510215 |
| 43 | 32.842199 | -2.390253 | 0.513154 | 31.615632 |
| 44 | 33.428247 | -1.157702 | 0.368721 | 33.001378 |
| 45 | 33.428247 | -1.157702 | 0.368721 | 33.001378 |
| 46 | 34.623625 | -1.241120 | 0.718497 | 33.731884 |
| 47 | 34.711674 | -0.891507 | 0.744399 | 34.048037 |
| 48 | 34.711674 | -0.891507 | 0.744399 | 34.048037 |
| 49 | 43.179921 | -1.636337 | 0.296379 | 42.694946 |
| 50 | 43.179921 | -1.636337 | 0.296379 | 42.694946 |
| 51 | 43.381706 | -1.688276 | 0.446379 | 42.628096 |
| 52 | 45.877321 | -1.449272 | 0.446793 | 45.229797 |
| 53 | 56.543895 | -1.888622 | 0.148086 | 56.264216 |
| 54 | 56.543895 | -1.888622 | 0.148086 | 56.264216 |
| 55 | 57.615173 | -3.321615 | 0.172716 | 57.041477 |
| 56 | 58.311683 | 3.949488 | 0.059640 | 58.547232 |
| 57 | 58.311683 | 3.949488 | 0.059640 | 58.547232 |
| 58 | 59.291557 | -2.378574 | 0.297529 | 58.583863 |
| 59 | 59.291557 | -2.378574 | 0.297529 | 58.583863 |
| 60 | 63.841129 | -0.853718 | 0.108197 | 63.748760 |
| 61 | 67.700910 | -2.069437 | 0.146660 | 67.397407 |
| 62 | 67.700910 | -2.069437 | 0.146660 | 67.397407 |
| 63 | 70.229046 | -0.513297 | 0.139522 | 70.157429 |
| 64 | 70.229046 | -0.513297 | 0.139522 | 70.157429 |
| 65 | 71.480447 | -1.685721 | 0.145671 | 71.234886 |
| 66 | 78.721627 | -1.850014 | 0.116047 | 78.506939 |
| 67 | 80.696049 | -3.560232 | 0.142621 | 80.188284 |
| 68 | 80.696049 | -3.560232 | 0.142621 | 80.188284 |
| 69 | 83.992733 | -2.394921 | 0.256279 | 83.378965 |
| 70 | 83.992733 | -2.394921 | 0.256279 | 83.378965 |
| 71 | 92.365954 | -2.515785 | 0.171878 | 91.933546 |
| 72 | 92.365954 | -2.515785 | 0.171878 | 91.933546 |
| 73 | 93.051703 | -1.100864 | 0.509899 | 92.490374 |
| 74 | 93.051703 | -1.100864 | 0.509899 | 92.490374 |
| 75 | 99.215751 | -0.925341 | 0.075135 | 99.146226 |
| 76 | 99.215751 | -0.925341 | 0.075135 | 99.146226 |
| 77 | 99.610618 | -2.868742 | 0.249315 | 98.895398 |
| 78 | 101.774702 | -0.070227 | 0.061641 | 101.770373 |
| 79 | 101.774702 | -0.070227 | 0.061641 | 101.770373 |
| 80 | 104.824105 | -4.272830 | 0.113712 | 104.338232 |
| 81 | 112.011553 | -1.070804 | 0.214513 | 111.781852 |
| 82 | 121.943993 | -1.787091 | 0.130035 | 121.711609 |
| 83 | 125.422272 | -0.729227 | 0.084174 | 125.360890 |
| 84 | 125.422272 | -0.729227 | 0.084174 | 125.360890 |
| 85 | 151.434794 | -3.317963 | 0.090176 | 151.135594 |
| 86 | 154.316529 | -3.562291 | 0.097032 | 153.970873 |
| 87 | 154.316529 | -3.562291 | 0.097032 | 153.970873 |
| 88 | 169.791962 | -4.057211 | 0.243318 | 168.804768 |
| 89 | 175.979737 | -3.265450 | 0.270961 | 175.094927 |
| 90 | 175.979737 | -3.265450 | 0.270961 | 175.094927 |
| 91 | 183.578282 | -3.754016 | 0.287795 | 182.497894 |
| 92 | 183.578282 | -3.754016 | 0.287795 | 182.497894 |
| 93 | 191.207709 | -4.995045 | 0.470371 | 188.858185 |
| 94 | 191.207709 | -4.995045 | 0.470371 | 188.858185 |
| 95 | 192.172808 | -5.257701 | 0.075083 | 191.778043 |
| 96 | 192.172808 | -5.257701 | 0.075083 | 191.778043 |
| 97 | 201.622829 | -1.567145 | 0.176142 | 201.346790 |
| 98 | 201.622829 | -1.567145 | 0.176142 | 201.346790 |
| 99 | 209.535848 | -6.536111 | 0.136809 | 208.641650 |
| 100 | 209.535848 | -6.536111 | 0.136809 | 208.641650 |
| 101 | 209.772472 | -4.840290 | 0.055148 | 209.505542 |
| 102 | 211.493022 | -3.057029 | 0.169938 | 210.973518 |
| 103 | 234.516138 | -4.840234 | 0.197140 | 233.561935 |
| 104 | 270.884823 | -3.578736 | 0.158678 | 270.316956 |
| 105 | 379.423334 | -1.959355 | 0.345066 | 378.747227 |
| 106 | 379.423334 | -1.959355 | 0.345066 | 378.747227 |
| 107 | 395.019925 | 0.499711 | 0.148061 | 395.093913 |
| 108 | 435.961426 | -2.554204 | 0.520864 | 434.631032 |
| 109 | 482.279114 | -6.613898 | 0.066224 | 481.841113 |
| 110 | 744.223229 | -4.722977 | 0.812507 | 740.385775 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -14.798351
G0W0 LUMO energy (eV): 1.658110
G0W0 HOMO-LUMO gap (eV): 16.456462
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.4847371158
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.4847371158
Tr@RPA@G0W0 total energy = -113.2664383506
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.350495 | 9.537447 |
| 2 | 0.350495 | 9.537447 |
| 3 | 0.376664 | 10.249550 |
| 4 | 0.393732 | 10.713997 |
| 5 | 0.393732 | 10.713997 |
| 6 | 0.436696 | 11.883097 |
| 7 | 0.454455 | 12.366358 |
| 8 | 0.454455 | 12.366358 |
| 9 | 0.455308 | 12.389555 |
| 10 | 0.504335 | 13.723665 |
| 11 | 0.504335 | 13.723665 |
| 12 | 0.515881 | 14.037843 |
| 13 | 0.534005 | 14.531023 |
| 14 | 0.534005 | 14.531023 |
| 15 | 0.536172 | 14.589976 |
| 16 | 0.537102 | 14.615277 |
| 17 | 0.539734 | 14.686916 |
| 18 | 0.539734 | 14.686916 |
| 19 | 0.544420 | 14.814415 |
| 20 | 0.548720 | 14.931445 |
| 21 | 0.548720 | 14.931445 |
| 22 | 0.558553 | 15.198990 |
| 23 | 0.558553 | 15.198990 |
| 24 | 0.591381 | 16.092292 |
| 25 | 0.591381 | 16.092292 |
| 26 | 0.604487 | 16.448930 |
| 27 | 0.604575 | 16.451331 |
| 28 | 0.604575 | 16.451331 |
| 29 | 0.625223 | 17.013173 |
| 30 | 0.625469 | 17.019874 |
| 31 | 0.625469 | 17.019874 |
| 32 | 0.625767 | 17.027994 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 9.537447 eV
--------------------------------
2020-06-10 10:18:44 +02:00
4 -> 13 = 0.072792
7 -> 9 = -0.303926
7 -> 10 = -0.241599
7 -> 12 = 0.342343
7 -> 13 = 0.431660
7 -> 15 = 0.126086
7 -> 16 = 0.102054
--------------------------------
Excitation n. 2: 9.537447 eV
--------------------------------
2020-06-10 10:18:44 +02:00
4 -> 12 = 0.072792
7 -> 9 = 0.241599
7 -> 10 = -0.303926
7 -> 12 = 0.431660
7 -> 13 = -0.342343
7 -> 15 = -0.102054
7 -> 16 = 0.126086
--------------------------------
Excitation n. 3: 10.249550 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 9 = 0.238180
5 -> 13 = -0.407070
5 -> 15 = -0.131031
5 -> 22 = 0.086655
6 -> 10 = -0.238180
6 -> 12 = 0.407070
6 -> 16 = 0.131031
6 -> 23 = 0.086655
--------------------------------
Excitation n. 4: 10.713997 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 9 = -0.125744
5 -> 10 = 0.208074
5 -> 12 = -0.350210
5 -> 13 = 0.211100
5 -> 16 = -0.104143
6 -> 9 = -0.208074
6 -> 10 = -0.125744
6 -> 12 = 0.211100
6 -> 13 = 0.350210
6 -> 15 = 0.104143
--------------------------------
Excitation n. 5: 10.713997 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 9 = -0.208074
5 -> 10 = -0.125744
5 -> 12 = 0.211100
5 -> 13 = 0.350210
5 -> 15 = 0.104143
6 -> 9 = 0.125744
6 -> 10 = -0.208074
6 -> 12 = 0.350210
6 -> 13 = -0.211100
6 -> 16 = 0.104143
--------------------------------
Excitation n. 6: 11.883097 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 12 = -0.078555
6 -> 13 = -0.078555
7 -> 8 = 0.665492
7 -> 11 = 0.143495
7 -> 17 = -0.071903
7 -> 18 = 0.110045
--------------------------------
Excitation n. 7: 12.366358 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = -0.564356
7 -> 10 = -0.100979
7 -> 13 = -0.379456
7 -> 22 = 0.086313
7 -> 25 = 0.090988
--------------------------------
Excitation n. 8: 12.366358 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = 0.100979
7 -> 10 = -0.564356
7 -> 12 = -0.379456
7 -> 23 = -0.086313
7 -> 24 = -0.090988
--------------------------------
Excitation n. 9: 12.389555 eV
--------------------------------
7 -> 8 = -0.128903
7 -> 11 = 0.659113
7 -> 14 = -0.105390
7 -> 17 = 0.170582
--------------------------------
Excitation n. 10: 13.723665 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 8 = -0.641775
5 -> 11 = 0.146954
5 -> 17 = 0.174361
5 -> 18 = -0.089974
6 -> 8 = -0.139605
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 16.456462 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 9.537447 9.193670 -0.343777 1.029303
2 9.537447 9.193670 -0.343777 1.029303
3 10.249550 9.903298 -0.346252 1.022734
4 10.713997 10.392667 -0.321330 1.023099
5 10.713997 10.392667 -0.321330 1.023099
6 11.883097 11.850824 -0.032273 1.004608
7 12.366358 12.316779 -0.049579 1.004454
8 12.366358 12.316779 -0.049579 1.004454
9 12.389555 12.366480 -0.023075 1.002536
10 13.723665 13.678489 -0.045176 1.004932
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
2020-06-10 10:18:44 +02:00
| 1 | 0.249779 | 6.796827 |
| 2 | 0.249779 | 6.796827 |
| 3 | 0.314524 | 8.558627 |
| 4 | 0.345053 | 9.389382 |
| 5 | 0.345053 | 9.389382 |
| 6 | 0.376664 | 10.249550 |
| 7 | 0.410412 | 11.167867 |
| 8 | 0.445867 | 12.132666 |
| 9 | 0.448051 | 12.192088 |
| 10 | 0.448051 | 12.192088 |
| 11 | 0.471521 | 12.830736 |
| 12 | 0.471521 | 12.830736 |
| 13 | 0.496634 | 13.514102 |
| 14 | 0.496634 | 13.514102 |
| 15 | 0.524970 | 14.285155 |
| 16 | 0.526063 | 14.314895 |
| 17 | 0.530657 | 14.439904 |
| 18 | 0.530657 | 14.439904 |
| 19 | 0.536172 | 14.589976 |
| 20 | 0.544961 | 14.829151 |
| 21 | 0.544961 | 14.829151 |
| 22 | 0.553874 | 15.071681 |
| 23 | 0.553874 | 15.071681 |
| 24 | 0.581497 | 15.823333 |
| 25 | 0.581497 | 15.823333 |
| 26 | 0.586257 | 15.952879 |
| 27 | 0.598247 | 16.279123 |
| 28 | 0.599775 | 16.320714 |
| 29 | 0.599775 | 16.320714 |
| 30 | 0.607640 | 16.534727 |
| 31 | 0.620067 | 16.872896 |
| 32 | 0.620067 | 16.872896 |
-------------------------------------------------------------
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 1: 6.796827 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = 0.127004
7 -> 10 = 0.295674
7 -> 12 = -0.538310
7 -> 13 = -0.231946
7 -> 15 = -0.071347
7 -> 16 = -0.170220
7 -> 23 = -0.089374
7 -> 24 = -0.086794
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 2: 6.796827 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = 0.295674
7 -> 10 = -0.127004
7 -> 12 = 0.231946
7 -> 13 = -0.538310
7 -> 15 = -0.170220
7 -> 16 = 0.071347
7 -> 22 = 0.089374
7 -> 25 = 0.086794
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 3: 8.558627 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 10 = 0.225427
5 -> 12 = -0.403733
5 -> 16 = -0.147315
5 -> 23 = -0.107714
6 -> 9 = 0.225427
6 -> 13 = -0.403733
6 -> 15 = -0.147315
6 -> 22 = 0.107714
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 4: 9.389382 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 9 = 0.154864
5 -> 10 = 0.171336
5 -> 12 = -0.300595
5 -> 13 = -0.272314
5 -> 15 = -0.092604
5 -> 16 = -0.104286
5 -> 23 = -0.071842
6 -> 9 = -0.171336
6 -> 10 = 0.154864
6 -> 12 = -0.272314
6 -> 13 = 0.300595
6 -> 15 = 0.104286
6 -> 16 = -0.092604
6 -> 22 = -0.071842
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 5: 9.389382 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 9 = -0.171336
5 -> 10 = 0.154864
5 -> 12 = -0.272314
5 -> 13 = 0.300595
5 -> 15 = 0.104286
5 -> 16 = -0.092604
5 -> 22 = -0.071842
6 -> 9 = -0.154864
6 -> 10 = -0.171336
6 -> 12 = 0.300595
6 -> 13 = 0.272314
6 -> 15 = 0.092604
6 -> 16 = 0.104286
6 -> 23 = 0.071842
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 6: 10.249550 eV
--------------------------------
2020-06-10 10:18:44 +02:00
5 -> 9 = -0.238180
5 -> 13 = 0.407070
5 -> 15 = 0.131031
5 -> 22 = -0.086655
6 -> 10 = 0.238180
6 -> 12 = -0.407070
6 -> 16 = -0.131031
6 -> 23 = -0.086655
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 7: 11.167867 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 8 = 0.626798
7 -> 11 = 0.215320
7 -> 17 = -0.075401
7 -> 18 = 0.213438
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 8: 12.132666 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 8 = 0.199404
7 -> 11 = -0.610807
7 -> 14 = 0.140305
7 -> 17 = -0.223511
7 -> 18 = -0.079240
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 9: 12.192088 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = -0.130778
7 -> 10 = -0.592416
7 -> 12 = -0.308069
7 -> 23 = -0.092379
7 -> 24 = -0.104424
--------------------------------
2020-06-10 10:18:44 +02:00
Excitation n. 10: 12.192088 eV
--------------------------------
2020-06-10 10:18:44 +02:00
7 -> 9 = -0.592416
7 -> 10 = 0.130778
7 -> 13 = -0.308069
7 -> 22 = 0.092379
7 -> 25 = 0.104424
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 16.456462 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
1 6.796827 6.245647 -0.551180 1.031145
2 6.796827 6.245647 -0.551180 1.031145
3 8.558627 8.059896 -0.498731 1.025460
4 9.389382 8.957075 -0.432307 1.024277
5 9.389382 8.957075 -0.432307 1.024277
6 10.249550 9.903298 -0.346252 1.022734
7 11.167867 11.067747 -0.100120 1.008306
8 12.132666 12.088838 -0.043828 1.003271
9 12.192088 12.136105 -0.055983 1.004217
10 12.192088 12.136105 -0.055983 1.004217
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.3721195974
2020-06-10 10:18:44 +02:00
Tr@BSE@G0W0 correlation energy (triplet) = -0.0913075237
Tr@BSE@G0W0 correlation energy = -0.4634271211
Tr@BSE@G0W0 total energy = -113.2451283559
-------------------------------------------------------------------------------
2020-06-10 10:18:44 +02:00
Total CPU time for G0W0 = 202.827 seconds
2020-06-10 10:18:44 +02:00
Total CPU time for QuAcK = 264.311 seconds