2691 lines
196 KiB
Plaintext
2691 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.345657 seconds
|
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.9526372952
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------------------
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Nuclear repulsion energy = 0.1679927653
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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||
Exponents Contraction
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2.0620000000 1.0000000000
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||
d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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||
0.0898900000 0.2961330000
|
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s-type shell with K = 1
|
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Exponents Contraction
|
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0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 0.908 seconds
|
||
|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9913881726 | -0.6238446646 | 1.000000 |
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||
| 2 | -0.9985512550 | -0.6259091950 | 0.015924 |
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||
| 3 | -0.9993748093 | -0.6261722491 | 0.006492 |
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||
| 4 | -0.9994875937 | -0.6262473924 | 0.002604 |
|
||
| 5 | -0.9995041115 | -0.6262766411 | 0.001036 |
|
||
| 6 | -0.9995065921 | -0.6262884960 | 0.000411 |
|
||
| 7 | -0.9995069687 | -0.6262932713 | 0.000163 |
|
||
| 8 | -0.9995070263 | -0.6262951792 | 0.000064 |
|
||
| 9 | -0.9995070352 | -0.6262959373 | 0.000026 |
|
||
| 10 | -0.9995070365 | -0.6262962376 | 0.000010 |
|
||
| 11 | -0.9995070367 | -0.6262963563 | 0.000004 |
|
||
| 12 | -0.9995070368 | -0.6262964032 | 0.000002 |
|
||
| 13 | -0.9995070368 | -0.6262964217 | 0.000001 |
|
||
| 14 | -0.9995070368 | -0.6262964290 | 0.000000 |
|
||
| 15 | -0.9995070368 | -0.6262964318 | 0.000000 |
|
||
| 16 | -0.9995070368 | -0.6262964330 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3348842059 au
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||
One-electron a energy: -1.3348842059 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0031189132 au
|
||
Kinetic a energy: 1.0031189132 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3380031192 au
|
||
Potential a energy: -2.3380031192 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1673844039 au
|
||
Two-electron aa energy: 0.1673844039 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7936808368 au
|
||
Hartree aa energy: 0.7936808368 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6262964330 au
|
||
Exchange a energy: -0.6262964330 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1674998021 au
|
||
Nuclear repulsion: 0.1679927653 au
|
||
UHF energy: -0.9995070368 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.333555 eV
|
||
UHF LUMO a energy: 6.366333 eV
|
||
UHF HOMOa-LUMOa gap: 19.699889 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.782891 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.70316043 -0.72751409 -0.00595391 -0.07966773 -0.13661752
|
||
2 -0.00368508 0.00320831 -0.15033184 -0.18813660 -0.05575319
|
||
3 -0.00567851 0.00462578 1.70999047 1.93790837 0.56628870
|
||
4 -0.00644753 -0.00285846 -1.25668138 -1.61569573 -0.28058965
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00049069 0.00030161 -0.01219611 0.03633969 0.54559907
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00131019 -0.00058285 0.04009442 -0.12610229 -1.97463783
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00153028 0.00150086 -0.04619634 0.09500402 1.05178212
|
||
14 0.00051315 -0.00049571 -0.01600881 -0.01742587 -0.00451243
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00051315 -0.00049571 -0.01600881 -0.01742587 -0.00451243
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00046687 -0.00052876 -0.01733275 -0.01569639 -0.00966429
|
||
20 0.00043668 -0.00082022 -0.18501067 -0.19871807 -0.07860884
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00043668 -0.00082022 -0.18501067 -0.19871807 -0.07860884
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00078757 -0.00050653 -0.18080224 -0.20421407 -0.05604325
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00026228 0.00013262 -0.00768131 0.02352292 0.35539907
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00026228 0.00013262 -0.00768131 0.02352292 0.35539907
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00065687 0.00036003 -0.01647127 0.05163181 0.79676207
|
||
36 0.70316083 0.72751362 -0.00595386 0.07966773 -0.13661754
|
||
37 -0.00368509 -0.00320831 -0.15033190 0.18813657 -0.05575313
|
||
38 -0.00567851 -0.00462581 1.70999097 -1.93790799 0.56628817
|
||
39 -0.00644748 0.00285855 -1.25668180 1.61569544 -0.28058926
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00049071 0.00030158 0.01219609 0.03633979 -0.54559913
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00131025 -0.00058273 -0.04009436 -0.12610267 1.97463805
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00153034 0.00150077 0.04619630 0.09500422 -1.05178227
|
||
49 0.00051315 0.00049571 -0.01600881 0.01742587 -0.00451243
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00051315 0.00049571 -0.01600881 0.01742587 -0.00451243
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00046687 0.00052876 -0.01733275 0.01569639 -0.00966429
|
||
55 0.00043668 0.00082022 -0.18501072 0.19871803 -0.07860878
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00043668 0.00082022 -0.18501072 0.19871803 -0.07860878
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00078757 0.00050653 -0.18080230 0.20421403 -0.05604319
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00026230 0.00013260 0.00768130 0.02352299 -0.35539911
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00026230 0.00013260 0.00768130 0.02352299 -0.35539911
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00065689 0.00035997 0.01647124 0.05163196 -0.79676216
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.03129176
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.06312315
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.59433142
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.54558780
|
||
5 0.02612137 -0.52989217 0.19682334 -0.46263611 0.00000000
|
||
6 -0.52989217 -0.02612137 0.46263611 0.19682334 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.44291533
|
||
8 -0.09433630 1.91368483 -0.71013423 1.66918079 0.00000000
|
||
9 1.91368483 0.09433630 -1.66918079 -0.71013423 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.59185167
|
||
11 0.05233746 -1.06170579 0.41276255 -0.97020434 0.00000000
|
||
12 -1.06170579 -0.05233746 0.97020434 0.41276255 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.06415636
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00203752
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00003489 0.00070780 0.00026980 -0.00063416 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00203752
|
||
18 0.00070780 0.00003489 0.00063416 0.00026980 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00865552
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.07005985
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00015131 -0.00306945 -0.00116667 0.00274228 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.07005985
|
||
24 -0.00306945 -0.00015131 -0.00274228 -0.00116667 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03880927
|
||
26 0.03806163 -0.77210951 0.28603822 -0.67233697 0.00000000
|
||
27 -0.34529787 -0.01702168 0.30067823 0.12792018 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28614340
|
||
29 0.01702168 -0.34529787 0.12792018 -0.30067823 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01703385 -0.34554491 0.12782563 -0.30045599 0.00000000
|
||
32 -0.77210951 -0.03806163 0.67233697 0.28603822 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28614340
|
||
34 -0.34554491 -0.01703385 0.30045599 0.12782563 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.63781594
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03129178
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06312319
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.59433166
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.54558788
|
||
40 0.02612140 -0.52989281 -0.19682307 0.46263548 0.00000000
|
||
41 -0.52989281 -0.02612140 -0.46263548 -0.19682307 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44291522
|
||
43 -0.09433642 1.91368712 0.71013325 -1.66917849 0.00000000
|
||
44 1.91368712 0.09433642 1.66917849 0.71013325 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.59185127
|
||
46 0.05233752 -1.06170713 -0.41276201 0.97020308 0.00000000
|
||
47 -1.06170713 -0.05233752 -0.97020308 -0.41276201 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.06415618
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00203752
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00003489 -0.00070780 0.00026980 -0.00063416 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00203752
|
||
53 -0.00070780 -0.00003489 0.00063416 0.00026980 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00865552
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07005988
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00015131 0.00306944 -0.00116667 0.00274228 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07005988
|
||
59 0.00306944 0.00015131 -0.00274228 -0.00116667 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03880929
|
||
61 0.03806167 -0.77211043 -0.28603782 0.67233605 0.00000000
|
||
62 -0.34529828 -0.01702170 -0.30067782 -0.12792000 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28614333
|
||
64 0.01702170 -0.34529828 -0.12792000 0.30067782 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01703387 -0.34554532 -0.12782545 0.30045558 0.00000000
|
||
67 -0.77211043 -0.03806167 -0.67233605 -0.28603782 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28614333
|
||
69 -0.34554532 -0.01703387 -0.30045558 -0.12782545 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.63781578
|
||
11 12 13 14 15
|
||
1 -2.11626567 -2.00962079 0.03310099 0.00000000 0.00000000
|
||
2 -0.90993138 -0.96229550 0.07686601 0.00000000 0.00000000
|
||
3 4.88884865 4.82221622 -0.10580040 0.00000000 0.00000000
|
||
4 -0.44717181 -0.65986734 -0.02544965 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.11686816 -1.58466912
|
||
6 0.00000000 0.00000000 0.00000000 1.58466912 -0.11686816
|
||
7 0.09486797 -0.05597211 1.50295539 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.44337845 6.01197238
|
||
9 0.00000000 0.00000000 0.00000000 -6.01197238 0.44337845
|
||
10 -0.35436203 0.20568518 -5.69960343 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.08339780 -1.13082914
|
||
12 0.00000000 0.00000000 0.00000000 1.13082914 -0.08339780
|
||
13 0.07223731 -0.11506026 1.01185566 0.00000000 0.00000000
|
||
14 -0.04440371 -0.04090999 0.00730660 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00033844 0.00458904
|
||
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21 0.00000000 0.00000000 0.00000000 -0.42139454 -0.00069931
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22 0.00000000 0.32061533 0.27347900 0.00000000 0.00000000
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23 0.22005892 0.00000000 0.00000000 -0.00060562 0.36493838
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27 0.00000000 -0.00197011 0.00230968 0.00000000 0.00000000
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28 0.01561092 0.00000000 0.00000000 0.00000003 -0.00001653
|
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29 0.00000000 -0.00230968 -0.00197011 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00001909 -0.00000003
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31 0.00000000 -0.00230618 -0.00196713 0.00000000 0.00000000
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32 0.00000000 -0.00440530 0.00516459 0.00000000 0.00000000
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33 0.01561092 0.00000000 0.00000000 -0.00000003 0.00001653
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34 0.00000000 -0.00196713 0.00230618 0.00000000 0.00000000
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35 0.03453033 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.21402503 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 -0.00627101 0.00735187 0.00000000 0.00000000
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42 -0.04912081 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.01601685 0.01366208 0.00000000 0.00000000
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44 0.00000000 0.01366208 -0.01601685 0.00000000 0.00000000
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45 0.10673050 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 -0.00420438 -0.00358626 0.00000000 0.00000000
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47 0.00000000 -0.00358626 0.00420438 0.00000000 0.00000000
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48 -0.02679934 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.42681094 0.00000000 0.00000000 -0.00124429 0.74978837
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50 0.00000000 0.00000000 0.00000000 0.86578104 0.00143678
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51 0.00000000 0.65835389 0.56156381 0.00000000 0.00000000
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52 -0.42681094 0.00000000 0.00000000 0.00124429 -0.74978837
|
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53 0.00000000 0.56156381 -0.65835389 0.00000000 0.00000000
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54 0.87071197 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.22005985 0.00000000 0.00000000 0.00060622 -0.36529626
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56 0.00000000 0.00000000 0.00000000 -0.42180779 -0.00070000
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57 0.00000000 -0.32063027 -0.27349175 0.00000000 0.00000000
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58 0.22005985 0.00000000 0.00000000 -0.00060622 0.36529626
|
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59 0.00000000 -0.27349175 0.32063027 0.00000000 0.00000000
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60 -0.41167249 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.00516435 -0.00440509 0.00000000 0.00000000
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62 0.00000000 -0.00197002 0.00230957 0.00000000 0.00000000
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63 -0.01561076 0.00000000 0.00000000 -0.00000003 0.00001655
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64 0.00000000 -0.00230957 -0.00197002 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00001911 0.00000003
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66 0.00000000 -0.00230607 -0.00196703 0.00000000 0.00000000
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67 0.00000000 -0.00440509 0.00516435 0.00000000 0.00000000
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68 -0.01561076 0.00000000 0.00000000 0.00000003 -0.00001655
|
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69 0.00000000 -0.00196703 0.00230607 0.00000000 0.00000000
|
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70 -0.03452996 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14015763
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04040780
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.14500868
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01178713
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5 0.00000000 0.00000000 0.01006617 0.00277870 0.00000000
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6 0.00000000 0.00000000 0.00277870 -0.01006617 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.10132227
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8 0.00000000 0.00000000 -0.02224086 -0.00613943 0.00000000
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9 0.00000000 0.00000000 -0.00613943 0.02224086 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.24129490
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11 0.00000000 0.00000000 0.00570874 0.00157586 0.00000000
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12 0.00000000 0.00000000 0.00157586 -0.00570874 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.06447981
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14 -0.00275796 -0.74978862 0.00000000 0.00000000 0.43775817
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15 0.86578132 -0.00318461 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.83422919 -0.23028316 0.00000000
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17 0.00275796 0.74978862 0.00000000 0.00000000 0.43775817
|
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18 0.00000000 0.00000000 -0.23028316 0.83422919 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.86092771
|
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20 0.00134373 0.36531113 0.00000000 0.00000000 -0.19888165
|
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21 -0.42182496 0.00155160 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.40663171 0.11224785 0.00000000
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23 -0.00134373 -0.36531113 0.00000000 0.00000000 -0.19888165
|
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24 0.00000000 0.00000000 0.11224785 -0.40663171 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.43943084
|
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26 0.00000000 0.00000000 0.00727775 0.00200897 0.00000000
|
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27 0.00000000 0.00000000 0.00089844 -0.00325471 0.00000000
|
||
28 0.00000007 0.00001989 0.00000000 0.00000000 0.03630809
|
||
29 0.00000000 0.00000000 0.00325471 0.00089844 0.00000000
|
||
30 -0.00002297 0.00000008 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00334450 0.00092323 0.00000000
|
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32 0.00000000 0.00000000 0.00200897 -0.00727775 0.00000000
|
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33 -0.00000007 -0.00001989 0.00000000 0.00000000 0.03630809
|
||
34 0.00000000 0.00000000 0.00092323 -0.00334450 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.08395661
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.14015865
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.04040819
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.14500930
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01178689
|
||
40 0.00000000 0.00000000 -0.01006659 -0.00277881 0.00000000
|
||
41 0.00000000 0.00000000 -0.00277881 0.01006659 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.10132248
|
||
43 0.00000000 0.00000000 0.02224174 0.00613968 0.00000000
|
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44 0.00000000 0.00000000 0.00613968 -0.02224174 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.24129531
|
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46 0.00000000 0.00000000 -0.00570898 -0.00157592 0.00000000
|
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47 0.00000000 0.00000000 -0.00157592 0.00570898 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.06447993
|
||
49 0.00275525 0.74905409 0.00000000 0.00000000 -0.43775617
|
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50 -0.86493316 0.00318149 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.83419035 -0.23027244 0.00000000
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52 -0.00275525 -0.74905409 0.00000000 0.00000000 -0.43775617
|
||
53 0.00000000 0.00000000 -0.23027244 0.83419035 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.86092364
|
||
55 -0.00134241 -0.36495327 0.00000000 0.00000000 0.19888062
|
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56 0.42141174 -0.00155008 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.40661279 0.11224263 0.00000000
|
||
58 0.00134241 0.36495327 0.00000000 0.00000000 0.19888062
|
||
59 0.00000000 0.00000000 0.11224263 -0.40661279 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.43942892
|
||
61 0.00000000 0.00000000 -0.00727803 -0.00200905 0.00000000
|
||
62 0.00000000 0.00000000 -0.00089847 0.00325483 0.00000000
|
||
63 0.00000007 0.00001987 0.00000000 0.00000000 0.03630814
|
||
64 0.00000000 0.00000000 -0.00325483 -0.00089847 0.00000000
|
||
65 -0.00002295 0.00000008 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00334462 -0.00092326 0.00000000
|
||
67 0.00000000 0.00000000 -0.00200905 0.00727803 0.00000000
|
||
68 -0.00000007 -0.00001987 0.00000000 0.00000000 0.03630814
|
||
69 0.00000000 0.00000000 -0.00092326 0.00334462 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.08395672
|
||
61 62 63 64 65
|
||
1 10.43405638 10.36274038 2.32620004 0.00000000 0.00000000
|
||
2 -2.41773812 -2.27695942 -0.50388567 0.00000000 0.00000000
|
||
3 -6.84333819 -6.93097106 -1.56752256 -0.00000000 0.00000000
|
||
4 -2.78617670 -2.69281666 -0.62436144 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.10702050 0.94810594
|
||
6 0.00000000 0.00000000 0.00000000 0.94810594 0.10702050
|
||
7 -0.17229698 0.01627886 0.89702257 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.71333443 -6.31950529
|
||
9 0.00000000 0.00000000 0.00000000 -6.31950529 -0.71333443
|
||
10 1.28138662 -0.09893416 -6.07935364 -0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.05203615 0.46099376
|
||
12 0.00000000 0.00000000 0.00000000 0.46099376 0.05203615
|
||
13 -0.08721473 0.02350762 0.42017085 0.00000000 0.00000000
|
||
14 -0.38916190 -0.43250375 -0.10600806 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00042220 0.00374029
|
||
17 -0.38916190 -0.43250375 -0.10600806 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00374029 0.00042220
|
||
19 -0.40645186 -0.42888542 -0.08006437 0.00000000 0.00000000
|
||
20 0.66606291 0.69433261 0.16862229 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00034515 -0.00305775
|
||
23 0.66606291 0.69433261 0.16862229 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00305775 -0.00034515
|
||
25 0.67795703 0.69419875 0.14644281 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.40080426 3.55076739
|
||
27 0.00000000 0.00000000 0.00000000 1.58795145 0.17924511
|
||
28 -0.33052342 0.02396158 1.53637959 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.17924511 1.58795145
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.17916311 1.58722497
|
||
32 0.00000000 0.00000000 -0.00000000 3.55076739 0.40080426
|
||
33 -0.33052342 0.02396158 1.53637959 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.58722497 0.17916311
|
||
35 -0.73381829 0.05064505 3.43012306 0.00000000 0.00000000
|
||
36 10.43407579 -10.36272312 2.32618972 0.00000000 0.00000000
|
||
37 -2.41774238 2.27695538 -0.50388339 0.00000000 0.00000000
|
||
38 -6.84335117 6.93095979 -1.56751575 -0.00000000 0.00000000
|
||
39 -2.78618175 2.69281206 -0.62435868 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.10702099 0.94811026
|
||
41 0.00000000 0.00000000 0.00000000 0.94811026 0.10702099
|
||
42 0.17229705 0.01628006 -0.89702372 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -0.00000000 0.71333761 -6.31953348
|
||
44 0.00000000 0.00000000 0.00000000 -6.31953348 -0.71333761
|
||
45 -1.28138703 -0.09894254 6.07936066 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.05203639 0.46099588
|
||
47 0.00000000 0.00000000 0.00000000 0.46099588 0.05203639
|
||
48 0.08721474 0.02350820 -0.42017144 0.00000000 0.00000000
|
||
49 -0.38916271 0.43250312 -0.10600760 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00042219 -0.00374027
|
||
52 -0.38916271 0.43250312 -0.10600760 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00374027 -0.00042219
|
||
54 -0.40645266 0.42888474 -0.08006397 0.00000000 0.00000000
|
||
55 0.66606421 -0.69433153 0.16862159 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00034515 0.00305774
|
||
58 0.66606421 -0.69433153 0.16862159 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00305774 0.00034515
|
||
60 0.67795833 -0.69419762 0.14644216 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.40080604 3.55078316
|
||
62 0.00000000 0.00000000 -0.00000000 1.58795850 0.17924591
|
||
63 0.33052353 0.02396371 -1.53638131 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.17924591 1.58795850
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.17916391 1.58723203
|
||
67 0.00000000 0.00000000 -0.00000000 3.55078316 0.40080604
|
||
68 0.33052353 0.02396371 -1.53638131 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.00000000 1.58723203 0.17916391
|
||
70 0.73381853 0.05064980 -3.43012693 -0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.14442073 53.73254795 54.66687218
|
||
2 0.00000000 0.00000000 0.05416896 -26.09399411 -26.43296051
|
||
3 0.00000000 0.00000000 0.01439782 -31.58185524 -32.36696264
|
||
4 0.00000000 0.00000000 0.11946371 -15.16529343 -15.26970177
|
||
5 -0.28577919 0.95085736 0.00000000 0.00000000 0.00000000
|
||
6 -0.95085736 -0.28577919 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.14817562 0.06241868 -0.00120826
|
||
8 1.86918259 -6.21922833 0.00000000 0.00000000 0.00000000
|
||
9 6.21922833 1.86918259 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.03503031 -0.22969205 0.00041237
|
||
11 -0.14056099 0.46768085 0.00000000 0.00000000 0.00000000
|
||
12 -0.46768085 -0.14056099 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.60111938 0.01997523 0.02926113
|
||
14 0.00000000 0.00000000 0.02184570 3.49532809 3.52896826
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00113134 -0.00376423 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02184570 3.49532809 3.52896826
|
||
18 0.00376423 0.00113134 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.02885604 3.48664519 3.53375239
|
||
20 0.00000000 0.00000000 -0.01762221 3.22210239 3.33551493
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00092800 0.00308770 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01762221 3.22210239 3.33551493
|
||
24 -0.00308770 -0.00092800 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.02580403 3.23107660 3.33345421
|
||
26 -1.04548881 3.47859738 0.00000000 0.00000000 0.00000000
|
||
27 -1.55567604 -0.46755681 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.72721109 0.04578498 -0.00005430
|
||
29 -0.46755681 1.55567604 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.46777611 1.55640569 0.00000000 0.00000000 0.00000000
|
||
32 -3.47859738 -1.04548881 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.72721109 0.04578498 -0.00005430
|
||
34 -1.55640569 -0.46777611 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.87233938 0.10806438 -0.00498806
|
||
36 0.00000000 0.00000000 0.14442218 53.73255537 -54.66686488
|
||
37 0.00000000 0.00000000 -0.05416924 -26.09399770 26.43295696
|
||
38 0.00000000 0.00000000 -0.01439881 -31.58185964 32.36695836
|
||
39 0.00000000 0.00000000 -0.11946410 -15.16529551 15.26969971
|
||
40 0.28577799 -0.95085339 0.00000000 0.00000000 0.00000000
|
||
41 0.95085339 0.28577799 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.14817471 -0.06241868 -0.00120827
|
||
43 -1.86917461 6.21920178 0.00000000 0.00000000 0.00000000
|
||
44 -6.21920178 -1.86917461 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.03502411 0.22969204 0.00041241
|
||
46 0.14056041 -0.46767892 0.00000000 0.00000000 0.00000000
|
||
47 0.46767892 0.14056041 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.60111895 -0.01997523 0.02926113
|
||
49 0.00000000 0.00000000 -0.02184578 3.49532857 -3.52896778
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00113134 -0.00376425 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02184578 3.49532857 -3.52896778
|
||
53 0.00376425 0.00113134 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.02885599 3.48664567 -3.53375192
|
||
55 0.00000000 0.00000000 0.01762232 3.22210285 -3.33551449
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00092801 0.00308771 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01762232 3.22210285 -3.33551449
|
||
59 -0.00308771 -0.00092801 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.02580394 3.23107705 -3.33345377
|
||
61 1.04548433 -3.47858246 0.00000000 0.00000000 0.00000000
|
||
62 1.55566937 0.46755481 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.72720952 -0.04578498 -0.00005431
|
||
64 0.46755481 -1.55566937 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.46777410 -1.55639902 0.00000000 0.00000000 0.00000000
|
||
67 3.47858246 1.04548433 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.72720952 -0.04578498 -0.00005431
|
||
69 1.55639902 0.46777410 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.87233588 -0.10806437 -0.00498808
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49466007 0.54135142 -0.03886261 -0.01279668 0.14948352
|
||
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||
59 0.00000000 0.00000000 0.13280328 0.39818591 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.43718837
|
||
61 0.00000000 0.00000000 -0.00727970 0.00242793 0.00000000
|
||
62 0.00000000 0.00000000 -0.00108580 -0.00325558 0.00000000
|
||
63 0.00000008 -0.00002249 0.00000000 0.00000000 0.03668482
|
||
64 0.00000000 0.00000000 -0.00325558 0.00108580 0.00000000
|
||
65 -0.00002597 -0.00000009 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00334629 0.00111606 0.00000000
|
||
67 0.00000000 0.00000000 -0.00242793 -0.00727970 0.00000000
|
||
68 -0.00000008 0.00002249 0.00000000 0.00000000 0.03668482
|
||
69 0.00000000 0.00000000 -0.00111606 -0.00334629 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.08476510
|
||
61 62 63 64 65
|
||
1 10.23105051 -10.35116572 3.06334385 -0.00000000 0.00000000
|
||
2 -2.36857761 2.26952064 -0.67346699 0.00000000 0.00000000
|
||
3 -6.69352065 6.90844742 -2.04646692 0.00000000 0.00000000
|
||
4 -2.73419499 2.69266342 -0.82189533 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.10668975 0.93536094
|
||
6 0.00000000 0.00000000 -0.00000000 -0.93536094 0.10668975
|
||
7 -0.23267823 -0.01933234 0.87048548 -0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.00000000 -0.71643582 -6.28107277
|
||
9 0.00000000 0.00000000 0.00000000 6.28107277 -0.71643582
|
||
10 1.70310709 0.11829654 -5.93678608 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.05219317 0.45758330
|
||
12 0.00000000 0.00000000 0.00000000 -0.45758330 0.05219317
|
||
13 -0.11623450 -0.02501829 0.40986902 0.00000000 0.00000000
|
||
14 -0.38165137 0.43345763 -0.13381435 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00042307 0.00370911
|
||
17 -0.38165137 0.43345763 -0.13381435 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00370911 0.00042307
|
||
19 -0.40043738 0.43009276 -0.10932092 0.00000000 0.00000000
|
||
20 0.64579951 -0.68715108 0.21368254 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00034512 -0.00302567
|
||
23 0.64579951 -0.68715108 0.21368254 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00302567 -0.00034512
|
||
25 0.65902077 -0.68719503 0.19258251 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.40279245 3.53132638
|
||
27 0.00000000 0.00000000 -0.00000000 -1.57925717 0.18013426
|
||
28 -0.43727777 -0.02872129 1.50078583 -0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.18013426 1.57925717
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.18005256 1.57854086
|
||
32 0.00000000 0.00000000 -0.00000000 -3.53132638 0.40279245
|
||
33 -0.43727777 -0.02872129 1.50078583 -0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.00000000 -1.57854086 0.18005256
|
||
35 -0.97225781 -0.06138034 3.35096785 -0.00000000 -0.00000000
|
||
36 10.23107243 10.35115656 3.06330141 -0.00000000 -0.00000000
|
||
37 -2.36858241 -2.26951837 -0.67345767 0.00000000 0.00000000
|
||
38 -6.69353528 -6.90844161 -2.04643870 0.00000000 0.00000000
|
||
39 -2.73420070 -2.69266098 -0.82188419 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.10669031 0.93536583
|
||
41 0.00000000 0.00000000 -0.00000000 -0.93536583 0.10669031
|
||
42 0.23267837 -0.01933638 -0.87048673 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -0.00000000 -0.71643949 -6.28110493
|
||
44 0.00000000 0.00000000 0.00000000 6.28110493 -0.71643949
|
||
45 -1.70310788 0.11832438 5.93679375 -0.00000000 -0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.05219344 0.45758572
|
||
47 0.00000000 0.00000000 0.00000000 -0.45758572 0.05219344
|
||
48 0.11623454 -0.02502021 -0.40986962 0.00000000 0.00000000
|
||
49 -0.38165230 -0.43345737 -0.13381254 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00042307 -0.00370909
|
||
52 -0.38165230 -0.43345737 -0.13381254 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00370909 -0.00042307
|
||
54 -0.40043829 -0.43009236 -0.10931920 0.00000000 0.00000000
|
||
55 0.64580098 0.68715059 0.21367972 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00034511 0.00302565
|
||
58 0.64580098 0.68715059 0.21367972 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00302565 0.00034511
|
||
60 0.65902222 0.68719442 0.19257974 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.40279451 3.53134438
|
||
62 0.00000000 0.00000000 -0.00000000 -1.57926522 0.18013518
|
||
63 0.43727796 -0.02872835 -1.50078772 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.18013518 1.57926522
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.18005348 1.57854892
|
||
67 0.00000000 0.00000000 -0.00000000 -3.53134438 0.40279451
|
||
68 0.43727796 -0.02872835 -1.50078772 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.00000000 -1.57854892 0.18005348
|
||
70 0.97225825 -0.06139608 -3.35097209 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -0.00000000 0.00000000 -0.17378704 53.73425723 54.66875754
|
||
2 0.00000000 0.00000000 0.06036242 -26.09417554 -26.43319010
|
||
3 0.00000000 0.00000000 0.03449240 -31.58215367 -32.36736862
|
||
4 0.00000000 0.00000000 0.12648878 -15.16590296 -15.27037654
|
||
5 0.27301711 -0.94110840 0.00000000 0.00000000 0.00000000
|
||
6 0.94110840 0.27301711 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.13409350 0.06239717 -0.00122733
|
||
8 -1.79855046 6.19972473 0.00000000 0.00000000 0.00000000
|
||
9 -6.19972473 -1.79855046 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.99243070 -0.22963004 0.00048197
|
||
11 0.13506898 -0.46559190 0.00000000 0.00000000 0.00000000
|
||
12 0.46559190 0.13506898 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.59663228 0.01996438 0.02924191
|
||
14 0.00000000 0.00000000 0.02296496 3.49523860 3.52886712
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00108451 0.00373836 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02296496 3.49523860 3.52886712
|
||
18 -0.00373836 -0.00108451 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.02733553 3.48655397 3.53365365
|
||
20 0.00000000 0.00000000 -0.01941122 3.22186040 3.33528533
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00088815 -0.00306151 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01941122 3.22186040 3.33528533
|
||
24 0.00306151 0.00088815 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.02359213 3.23082869 3.33322550
|
||
26 1.00659804 -3.46981134 0.00000000 0.00000000 0.00000000
|
||
27 1.55174681 0.45016433 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.71782016 0.04577587 -0.00006983
|
||
29 0.45016433 -1.55174681 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.45037368 -1.55246844 0.00000000 0.00000000 0.00000000
|
||
32 3.46981134 1.00659804 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.71782016 0.04577587 -0.00006983
|
||
34 1.55246844 0.45037368 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.85123088 0.10803667 -0.00501640
|
||
36 0.00000000 0.00000000 0.17378907 53.73426491 -54.66874999
|
||
37 0.00000000 0.00000000 -0.06036283 -26.09417925 26.43318643
|
||
38 0.00000000 0.00000000 -0.03449377 -31.58215821 32.36736419
|
||
39 0.00000000 0.00000000 -0.12648932 -15.16590510 15.27037441
|
||
40 -0.27301580 0.94110389 0.00000000 0.00000000 0.00000000
|
||
41 -0.94110389 -0.27301580 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.13409247 -0.06239717 -0.00122734
|
||
43 1.79854165 -6.19969435 0.00000000 0.00000000 0.00000000
|
||
44 6.19969435 1.79854165 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.99242360 0.22963003 0.00048201
|
||
46 -0.13506834 0.46558969 0.00000000 0.00000000 0.00000000
|
||
47 -0.46558969 -0.13506834 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.59663180 -0.01996439 0.02924191
|
||
49 0.00000000 0.00000000 -0.02296507 3.49523909 -3.52886663
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00108451 0.00373839 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02296507 3.49523909 -3.52886663
|
||
53 -0.00373839 -0.00108451 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.02733546 3.48655446 -3.53365316
|
||
55 0.00000000 0.00000000 0.01941137 3.22186087 -3.33528488
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00088815 -0.00306152 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01941137 3.22186087 -3.33528488
|
||
59 0.00306152 0.00088815 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.02359201 3.23082916 -3.33322505
|
||
61 -1.00659309 3.46979426 0.00000000 0.00000000 0.00000000
|
||
62 -1.55173917 -0.45016211 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.71781836 -0.04577587 -0.00006984
|
||
64 -0.45016211 1.55173917 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.45037146 1.55246081 0.00000000 0.00000000 0.00000000
|
||
67 -3.46979426 -1.00659309 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.71781836 -0.04577587 -0.00006984
|
||
69 -1.55246081 -0.45037146 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.85122687 -0.10803667 -0.00501642
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51011627
|
||
2 -0.48999913
|
||
3 0.23395844
|
||
4 0.26114829
|
||
5 0.40979262
|
||
6 0.46495189
|
||
7 0.46495189
|
||
8 0.49179752
|
||
9 0.49179752
|
||
10 0.60454010
|
||
11 1.10775366
|
||
12 1.14327176
|
||
13 1.75334173
|
||
14 1.80616265
|
||
15 1.80616265
|
||
16 1.84536331
|
||
17 1.84536331
|
||
18 1.93691230
|
||
19 2.06720483
|
||
20 2.06720483
|
||
21 2.06826609
|
||
22 2.06826609
|
||
23 2.06841660
|
||
24 2.06841660
|
||
25 2.07040078
|
||
26 2.07040078
|
||
27 2.07071398
|
||
28 2.14127581
|
||
29 3.02579314
|
||
30 3.09155394
|
||
31 4.39329255
|
||
32 4.41345024
|
||
33 4.41345024
|
||
34 4.45021645
|
||
35 4.45021645
|
||
36 4.57363176
|
||
37 6.05536272
|
||
38 6.05536272
|
||
39 6.05537321
|
||
40 6.05537321
|
||
41 6.05537864
|
||
42 6.05537864
|
||
43 6.05537980
|
||
44 6.05537980
|
||
45 6.05541433
|
||
46 6.05541433
|
||
47 6.05541440
|
||
48 6.05541440
|
||
49 6.05572541
|
||
50 6.05635480
|
||
51 8.11919154
|
||
52 8.12061409
|
||
53 8.12061409
|
||
54 8.12136709
|
||
55 8.12136709
|
||
56 8.12144568
|
||
57 8.12144568
|
||
58 8.12227395
|
||
59 8.12227395
|
||
60 8.13573504
|
||
61 9.61740006
|
||
62 9.66290876
|
||
63 9.69002334
|
||
64 9.69224046
|
||
65 9.69224046
|
||
66 9.70998377
|
||
67 9.70998377
|
||
68 9.76597821
|
||
69 22.19224956
|
||
70 22.68778071
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02877071
|
||
2 0.07074434
|
||
3 0.35865512
|
||
4 0.36090893
|
||
5 0.47338414
|
||
6 0.53070424
|
||
7 0.53070424
|
||
8 0.55888540
|
||
9 0.55888540
|
||
10 0.67396136
|
||
11 1.20194612
|
||
12 1.23965420
|
||
13 1.82543293
|
||
14 1.87581059
|
||
15 1.87581059
|
||
16 1.91376389
|
||
17 1.91376389
|
||
18 1.99673499
|
||
19 2.11217072
|
||
20 2.11217072
|
||
21 2.11313003
|
||
22 2.11313003
|
||
23 2.11327230
|
||
24 2.11327230
|
||
25 2.11521849
|
||
26 2.11521849
|
||
27 2.11631032
|
||
28 2.19020028
|
||
29 3.10267369
|
||
30 3.16647637
|
||
31 4.44244407
|
||
32 4.46206328
|
||
33 4.46206328
|
||
34 4.49819895
|
||
35 4.49819895
|
||
36 4.61953508
|
||
37 6.08712971
|
||
38 6.08712971
|
||
39 6.08713214
|
||
40 6.08713214
|
||
41 6.08714264
|
||
42 6.08714264
|
||
43 6.08714272
|
||
44 6.08714272
|
||
45 6.08718099
|
||
46 6.08718099
|
||
47 6.08718105
|
||
48 6.08718105
|
||
49 6.08749488
|
||
50 6.08810059
|
||
51 8.16348524
|
||
52 8.16487142
|
||
53 8.16487142
|
||
54 8.16560964
|
||
55 8.16560964
|
||
56 8.16568619
|
||
57 8.16568619
|
||
58 8.16650067
|
||
59 8.16650067
|
||
60 8.17985308
|
||
61 9.67853401
|
||
62 9.72469654
|
||
63 9.73451114
|
||
64 9.73548119
|
||
65 9.73548119
|
||
66 9.75302667
|
||
67 9.75302667
|
||
68 9.80838416
|
||
69 22.20426756
|
||
70 22.69991880
|
||
|
||
Total CPU time for UHF = 1.274 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.179 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.742811 | 20.212919 |
|
||
| 2 | 0.751224 | 20.441850 |
|
||
| 3 | 0.792170 | 21.556051 |
|
||
| 4 | 0.800472 | 21.781941 |
|
||
| 5 | 0.922540 | 25.103581 |
|
||
| 6 | 0.949759 | 25.844271 |
|
||
| 7 | 0.970145 | 26.398992 |
|
||
| 8 | 0.970145 | 26.398992 |
|
||
| 9 | 0.978334 | 26.621831 |
|
||
| 10 | 0.978334 | 26.621831 |
|
||
| 11 | 1.046155 | 28.467335 |
|
||
| 12 | 1.046155 | 28.467335 |
|
||
| 13 | 1.046430 | 28.474814 |
|
||
| 14 | 1.046430 | 28.474814 |
|
||
| 15 | 1.135893 | 30.909223 |
|
||
| 16 | 1.148672 | 31.256966 |
|
||
| 17 | 1.617141 | 44.004652 |
|
||
| 18 | 1.624584 | 44.207170 |
|
||
| 19 | 1.703974 | 46.367503 |
|
||
| 20 | 1.711292 | 46.566631 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.880971 0.782891| 0.030759 -0.725400| 0.964374 0.983241| -13.851307 0.069648|
|
||
| 2| -13.333555 1.925052| 0.010173 -0.832177| 0.964253 0.980558| -13.323746 1.109054|
|
||
| 3| 6.366333 9.759503| -0.173977 -1.055529| 0.993344 0.967597| 6.193514 8.738177|
|
||
| 4| 7.106207 9.820832| -0.135257 -0.928706| 0.994935 0.971162| 6.971635 8.918908|
|
||
| 5| 11.151025 12.881439| -0.259639 -0.526138| 0.991300 0.980289| 10.893645 12.365672|
|
||
| 6| 12.651985 14.441198| -0.282242 -0.559327| 0.990824 0.979304| 12.372333 13.893447|
|
||
| 7| 12.651985 14.441198| -0.282242 -0.559327| 0.990824 0.979304| 12.372333 13.893447|
|
||
| 8| 13.382492 15.208046| -0.301724 -0.592591| 0.990194 0.977478| 13.083727 14.628802|
|
||
| 9| 13.382492 15.208046| -0.301724 -0.592591| 0.990194 0.977478| 13.083727 14.628802|
|
||
| 10| 16.450374 18.339423| -0.389624 -0.747237| 0.986786 0.961127| 16.065898 17.621233|
|
||
| 11| 30.143513 32.706620| -0.360596 0.314801| 0.725057 0.410790| 29.882060 32.835937|
|
||
| 12| 31.110009 33.732709| -0.640913 -0.456010| 0.707086 0.662324| 30.656828 33.430683|
|
||
| 13| 47.710859 49.672560| -0.662747 -0.230882| 0.930070 0.253871| 47.094458 49.613946|
|
||
| 14| 49.148189 51.043406| -0.817162 -1.001911| 0.948182 0.932241| 48.373370 50.109383|
|
||
| 15| 49.148189 51.043406| -0.817162 -1.001911| 0.948182 0.932241| 48.373370 50.109383|
|
||
| 16| 50.214893 52.076168| -0.887875 -1.091794| 0.945253 0.929877| 49.375627 51.060934|
|
||
| 17| 50.214893 52.076168| -0.887875 -1.091794| 0.945253 0.929877| 49.375627 51.060934|
|
||
| 18| 52.706068 54.333927| -0.885161 -1.022043| 0.788829 0.599312| 52.007827 53.721404|
|
||
| 19| 56.251509 57.475093| -0.548987 -0.642213| 0.942460 0.942562| 55.734110 56.869768|
|
||
| 20| 56.251509 57.475093| -0.548987 -0.642213| 0.942460 0.942562| 55.734110 56.869768|
|
||
| 21| 56.280387 57.501197| -0.564111 -0.664277| 0.955547 0.950776| 55.741352 56.869618|
|
||
| 22| 56.280387 57.501197| -0.564111 -0.664277| 0.955547 0.950776| 55.741352 56.869618|
|
||
| 23| 56.284483 57.505068| -0.561194 -0.661089| 0.955330 0.950530| 55.748357 56.876684|
|
||
| 24| 56.284483 57.505068| -0.561194 -0.661089| 0.955330 0.950530| 55.748357 56.876684|
|
||
| 25| 56.338475 57.558027| -0.538232 -0.625151| 0.916352 0.940783| 55.845265 56.969896|
|
||
| 26| 56.338475 57.558027| -0.538232 -0.625151| 0.916352 0.940783| 55.845265 56.969896|
|
||
| 27| 56.346997 57.587737| -0.514055 -0.698208| 0.739962 0.908335| 55.966616 56.953531|
|
||
| 28| 58.267083 59.598385| -0.600250 -0.377845| 0.724773 0.303315| 57.832037 59.483779|
|
||
| 29| 82.336025 84.428051| 0.380585 0.072736| 0.510903 0.431937| 82.530467 84.459469|
|
||
| 30| 84.125468 86.164211| 0.874238 0.341513| 0.331333 0.504335| 84.415131 86.336448|
|
||
| 31| 119.547579 120.885060| -0.523339 -0.543425| 0.860392 0.864600| 119.097303 120.415215|
|
||
| 32| 120.096098 121.418926| -0.676266 -0.713858| 0.810745 0.902760| 119.547819 120.774484|
|
||
| 33| 120.096098 121.418926| -0.676266 -0.713858| 0.810745 0.902760| 119.547819 120.774484|
|
||
| 34| 121.096558 122.402228| -0.708465 -0.747499| 0.837756 0.796734| 120.503037 121.806670|
|
||
| 35| 121.096558 122.402228| -0.708465 -0.747499| 0.837756 0.796734| 120.503037 121.806670|
|
||
| 36| 124.454859 125.703952| -0.780892 -0.850993| 0.924230 0.912433| 123.733135 124.927478|
|
||
| 37| 164.774813 165.639236| -0.763140 -0.801445| 0.959535 0.957603| 164.042553 164.871770|
|
||
| 38| 164.774813 165.639236| -0.763140 -0.801445| 0.959535 0.957603| 164.042553 164.871770|
|
||
| 39| 164.775098 165.639302| -0.763242 -0.801580| 0.959760 0.957628| 164.042568 164.871686|
|
||
| 40| 164.775098 165.639302| -0.763242 -0.801580| 0.959760 0.957628| 164.042568 164.871686|
|
||
| 41| 164.775246 165.639588| -0.764969 -0.803445| 0.959942 0.957810| 164.040920 164.870041|
|
||
| 42| 164.775246 165.639588| -0.764969 -0.803445| 0.959942 0.957810| 164.040920 164.870041|
|
||
| 43| 164.775277 165.639590| -0.765007 -0.803466| 0.959942 0.957810| 164.040915 164.870023|
|
||
| 44| 164.775277 165.639590| -0.765007 -0.803466| 0.959942 0.957810| 164.040915 164.870023|
|
||
| 45| 164.776217 165.640632| -0.766084 -0.804630| 0.960044 0.957916| 164.040743 164.869863|
|
||
| 46| 164.776217 165.640632| -0.766084 -0.804630| 0.960044 0.957916| 164.040743 164.869863|
|
||
| 47| 164.776219 165.640633| -0.766084 -0.804630| 0.960044 0.957916| 164.040744 164.869865|
|
||
| 48| 164.776219 165.640633| -0.766084 -0.804630| 0.960044 0.957916| 164.040744 164.869865|
|
||
| 49| 164.784682 165.649173| -0.761359 -0.799909| 0.958857 0.957408| 164.054647 164.883334|
|
||
| 50| 164.801808 165.665655| -0.764132 -0.801777| 0.958117 0.956504| 164.069681 164.898752|
|
||
| 51| 220.934455 222.139748| -2.142859 -2.263587| 0.705071 0.742176| 219.423589 220.459768|
|
||
| 52| 220.973165 222.177468| -2.213285 -2.308791| 0.862798 0.855173| 219.063548 220.203051|
|
||
| 53| 220.973165 222.177468| -2.213285 -2.308791| 0.862798 0.855173| 219.063548 220.203051|
|
||
| 54| 220.993655 222.197556| -2.236557 -2.332311| 0.864693 0.857657| 219.059719 220.197233|
|
||
| 55| 220.993655 222.197556| -2.236557 -2.332311| 0.864693 0.857657| 219.059719 220.197233|
|
||
| 56| 220.995793 222.199639| -2.236770 -2.332529| 0.864653 0.857615| 219.061764 220.199228|
|
||
| 57| 220.995793 222.199639| -2.236770 -2.332529| 0.864653 0.857615| 219.061764 220.199228|
|
||
| 58| 221.018332 222.221802| -2.219369 -2.315079| 0.862509 0.854693| 219.104107 220.243120|
|
||
| 59| 221.018332 222.221802| -2.219369 -2.315079| 0.862509 0.854693| 219.104107 220.243120|
|
||
| 60| 221.384627 222.585140| -2.247837 -2.344875| 0.844678 0.834377| 219.485929 220.628629|
|
||
| 61| 261.702785 263.366325| -2.691046 -2.794653| 0.878450 0.869095| 259.338836 260.937506|
|
||
| 62| 262.941140 264.622471| -3.002688 -2.853446| 0.669691 0.681118| 260.930267 262.678938|
|
||
| 63| 263.678966 264.889540| -1.686226 -1.787782| 0.881291 0.829896| 262.192909 263.405867|
|
||
| 64| 263.739297 264.915937| -1.688585 -1.755880| 0.929925 0.926584| 262.169038 263.288965|
|
||
| 65| 263.739297 264.915937| -1.688585 -1.755880| 0.929925 0.926584| 262.169038 263.288965|
|
||
| 66| 264.222117 265.393374| -1.722890 -1.791551| 0.926952 0.924156| 262.625081 263.737702|
|
||
| 67| 264.222117 265.393374| -1.722890 -1.791551| 0.926952 0.924156| 262.625081 263.737702|
|
||
| 68| 265.745803 266.899728| -1.790580 -1.858163| 0.884486 0.892216| 264.162059 265.241846|
|
||
| 69| 603.881870 604.208896| -0.815169 -0.818025| 0.974038 0.973832| 603.087864 603.412276|
|
||
| 70| 617.365959 617.696253| -1.587172 -1.617612| 0.885213 0.850718| 615.960974 616.320121|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.069648 eV
|
||
UG0W0 HOMO-LUMO gap : 0.069648 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027849 au
|
||
RPA@UG0W0 correlation energy: -0.028342 au
|
||
GM@UG0W0 total energy : -1.053757 au
|
||
GM@UG0W0 correlation energy: -0.054250 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.022833 | 0.621326 |
|
||
| 2 | 0.023916 | 0.650798 |
|
||
| 3 | 0.347724 | 9.462065 |
|
||
| 4 | 0.348684 | 9.488165 |
|
||
| 5 | 0.459003 | 12.490102 |
|
||
| 6 | 0.460648 | 12.534865 |
|
||
| 7 | 0.577665 | 15.719067 |
|
||
| 8 | 0.586764 | 15.966667 |
|
||
| 9 | 0.596751 | 16.238431 |
|
||
| 10 | 0.596751 | 16.238431 |
|
||
| 11 | 0.598517 | 16.286473 |
|
||
| 12 | 0.598517 | 16.286473 |
|
||
| 13 | 0.686015 | 18.667418 |
|
||
| 14 | 0.686446 | 18.679149 |
|
||
| 15 | 0.860902 | 23.426339 |
|
||
| 16 | 0.860902 | 23.426339 |
|
||
| 17 | 0.862992 | 23.483214 |
|
||
| 18 | 0.862992 | 23.483214 |
|
||
| 19 | 0.891849 | 24.268454 |
|
||
| 20 | 0.904148 | 24.603114 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.621326 eV f = 0.0000 <S**2> = 0.0034
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.601983
|
||
1A -> 4B = 0.261791
|
||
2A -> 1B = -0.687189
|
||
2A -> 3B = -0.299211
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.650798 eV f = 0.0000 <S**2> = 1.9968
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.646139
|
||
1A -> 3B = 0.287274
|
||
2A -> 2B = 0.645733
|
||
2A -> 4B = -0.274753
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.462065 eV f = 0.0000 <S**2> = 0.2431
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.738077
|
||
1A -> 3B = 0.104905
|
||
1A -> 5B = -0.123769
|
||
2A -> 2B = 0.645478
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.488165 eV f = 0.0000 <S**2> = 0.2642
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.660256
|
||
1A -> 4B = 0.141283
|
||
2A -> 1B = 0.708225
|
||
2A -> 3B = -0.163047
|
||
2A -> 5B = 0.115264
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.490102 eV f = 0.0000 <S**2> = 0.9852
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.178098
|
||
1A -> 3B = 0.613554
|
||
1A -> 5B = 0.112719
|
||
2A -> 2B = -0.385725
|
||
2A -> 4B = -0.642135
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.534865 eV f = 0.0000 <S**2> = 0.9505
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.429177
|
||
1A -> 4B = 0.564624
|
||
2A -> 1B = 0.145935
|
||
2A -> 3B = -0.667149
|
||
2A -> 5B = -0.115741
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.719067 eV f = 0.0000 <S**2> = 0.9058
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.109215
|
||
1A -> 4B = 0.332450
|
||
1A -> 10B = 0.390848
|
||
2A -> 3B = 0.358146
|
||
2A -> 5B = -0.767925
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.966667 eV f = 0.0000 <S**2> = 0.8928
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.419213
|
||
1A -> 5B = -0.723601
|
||
2A -> 2B = -0.117332
|
||
2A -> 4B = 0.323677
|
||
2A -> 10B = 0.418909
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.238431 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.252983
|
||
1A -> 9B = 0.590615
|
||
2A -> 6B = -0.689304
|
||
2A -> 7B = 0.326565
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.238431 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.590615
|
||
1A -> 9B = -0.252983
|
||
2A -> 6B = 0.326565
|
||
2A -> 7B = 0.689304
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.286473 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.669013
|
||
1A -> 7B = 0.242092
|
||
2A -> 8B = 0.262422
|
||
2A -> 9B = -0.647698
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.286473 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.242092
|
||
1A -> 7B = 0.669013
|
||
2A -> 8B = 0.647698
|
||
2A -> 9B = 0.262422
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.667418 eV f = 0.0000 <S**2> = 0.8961
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.684974
|
||
1A -> 10B = -0.144670
|
||
2A -> 3B = 0.539626
|
||
2A -> 5B = 0.460339
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.679149 eV f = 0.0000 <S**2> = 0.9004
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.578841
|
||
1A -> 5B = 0.486904
|
||
2A -> 4B = 0.620409
|
||
2A -> 10B = -0.191447
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.426339 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.366439
|
||
1A -> 7B = 0.597623
|
||
2A -> 8B = -0.593377
|
||
2A -> 9B = -0.395395
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.426339 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.597623
|
||
1A -> 7B = 0.366439
|
||
2A -> 8B = -0.395395
|
||
2A -> 9B = 0.593377
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.483214 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.744582
|
||
1A -> 9B = 0.172002
|
||
2A -> 6B = 0.121325
|
||
2A -> 7B = -0.633303
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.483214 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.172002
|
||
1A -> 9B = 0.744582
|
||
2A -> 6B = 0.633303
|
||
2A -> 7B = 0.121325
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.268454 eV f = 0.0000 <S**2> = 0.9941
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.458127
|
||
2A -> 10B = -0.882044
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.603114 eV f = 0.0000 <S**2> = 0.9937
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.903614
|
||
2A -> 5B = 0.412566
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9995070368
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.537 seconds
|
||
|
||
Total CPU time for QuAcK = 17.900 seconds
|
||
|