2681 lines
195 KiB
Plaintext
2681 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000108 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.333914 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 4.6298290074
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------------------
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Nuclear repulsion energy = 0.2159906982
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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
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||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
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|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.185 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9846266684 | -0.6356643144 | 1.000000 |
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||
| 2 | -0.9954113235 | -0.6333697844 | 0.021965 |
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||
| 3 | -0.9967030881 | -0.6321319042 | 0.008472 |
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||
| 4 | -0.9968720519 | -0.6316356515 | 0.003242 |
|
||
| 5 | -0.9968950689 | -0.6314437128 | 0.001237 |
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||
| 6 | -0.9968982689 | -0.6313695621 | 0.000472 |
|
||
| 7 | -0.9968987195 | -0.6313408508 | 0.000181 |
|
||
| 8 | -0.9968987836 | -0.6313297175 | 0.000069 |
|
||
| 9 | -0.9968987928 | -0.6313253975 | 0.000027 |
|
||
| 10 | -0.9968987941 | -0.6313237209 | 0.000010 |
|
||
| 11 | -0.9968987943 | -0.6313230702 | 0.000004 |
|
||
| 12 | -0.9968987943 | -0.6313228176 | 0.000002 |
|
||
| 13 | -0.9968987943 | -0.6313227196 | 0.000001 |
|
||
| 14 | -0.9968987943 | -0.6313226816 | 0.000000 |
|
||
| 15 | -0.9968987943 | -0.6313226668 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.4246514807 au
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||
One-electron a energy: -1.4246514807 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0175184328 au
|
||
Kinetic a energy: 1.0175184328 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4421699135 au
|
||
Potential a energy: -2.4421699135 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2117619881 au
|
||
Two-electron aa energy: 0.2117619881 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8430846549 au
|
||
Hartree aa energy: 0.8430846549 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6313226668 au
|
||
Exchange a energy: -0.6313226668 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2128894926 au
|
||
Nuclear repulsion: 0.2159906982 au
|
||
UHF energy: -0.9968987943 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.825453 eV
|
||
UHF LUMO a energy: 6.651194 eV
|
||
UHF HOMOa-LUMOa gap: 19.476647 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.599614 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 -0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69307948 -0.74336729 -0.04855650 -0.07606194 0.12968410
|
||
2 -0.00461383 0.00272802 -0.18159669 -0.18283004 0.01477766
|
||
3 -0.00427284 0.00123055 1.89115897 1.91430800 -0.02260014
|
||
4 -0.02107074 -0.01899219 -1.28900302 -1.78093777 -0.03255437
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00007959 -0.00016699 0.04399800 0.00338878 -0.39038801
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00183794 0.00253677 -0.16384186 -0.00259158 1.40187598
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00363012 0.00370655 0.12069661 0.00061017 -0.88062055
|
||
14 0.00052423 -0.00050092 -0.01644599 -0.01755725 0.00064511
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052423 -0.00050092 -0.01644599 -0.01755725 0.00064511
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00036977 -0.00052179 -0.01883364 -0.01466872 -0.00033986
|
||
20 -0.00031117 -0.00091874 -0.20460165 -0.19406998 0.00377254
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00031117 -0.00091874 -0.20460165 -0.19406998 0.00377254
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00117821 0.00006257 -0.18896032 -0.20929287 -0.00300114
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00023984 -0.00027723 0.02859082 0.00178294 -0.25383560
|
||
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 -0.00023984 -0.00027723 0.02859082 0.00178294 -0.25383560
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00036095 -0.00053146 0.06441015 0.00330558 -0.56649050
|
||
36 0.69307894 0.74336791 -0.04855638 0.07606204 0.12968401
|
||
37 -0.00461381 -0.00272801 -0.18159618 0.18283057 0.01477778
|
||
38 -0.00427290 -0.00123052 1.89115356 -1.91431350 -0.02260122
|
||
39 -0.02107077 0.01899206 -1.28899796 1.78094148 -0.03255349
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00007963 -0.00016692 -0.04399796 0.00338874 0.39038792
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00183805 0.00253652 0.16384176 -0.00259145 -1.40187564
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00362997 0.00370677 -0.12069655 0.00061015 0.88062030
|
||
49 0.00052423 0.00050092 -0.01644594 0.01755730 0.00064512
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052423 0.00050092 -0.01644594 0.01755730 0.00064512
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00036977 0.00052179 -0.01883360 0.01466877 -0.00033985
|
||
55 -0.00031116 0.00091874 -0.20460110 0.19407058 0.00377265
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00031116 0.00091874 -0.20460110 0.19407058 0.00377265
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00117822 -0.00006258 -0.18895973 0.20929343 -0.00300102
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00023986 -0.00027719 -0.02859079 0.00178291 0.25383553
|
||
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 0.00023986 -0.00027719 -0.02859079 0.00178291 0.25383553
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00036099 -0.00053136 -0.06441010 0.00330552 0.56649036
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.19515898
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09821881
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.79005241
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.75615193
|
||
5 -0.49186888 0.15721353 -0.40295884 -0.31066404 0.00000000
|
||
6 0.15721353 0.49186888 0.31066404 -0.40295884 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.58441096
|
||
8 1.77695816 -0.56796005 1.45305779 1.12024545 0.00000000
|
||
9 -0.56796005 -1.77695816 -1.12024545 1.45305779 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.11330411
|
||
11 -0.98299330 0.31418912 -0.85641431 -0.66025882 0.00000000
|
||
12 0.31418912 0.98299330 0.66025882 -0.85641431 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.35742635
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00350676
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00239664 -0.00076603 -0.00223589 -0.00172377 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00350676
|
||
18 -0.00076603 -0.00239664 0.00172377 -0.00223589 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01115507
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09339500
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01225788 0.00391792 0.01141079 0.00879723 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09339500
|
||
24 0.00391792 0.01225788 -0.00879723 0.01141079 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03806824
|
||
26 -0.71636286 0.22896740 -0.58549410 -0.45139093 0.00000000
|
||
27 0.10239733 0.32036721 0.20186816 -0.26184092 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37604480
|
||
29 -0.32036721 0.10239733 -0.26184092 -0.20186816 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.32149672 0.10275835 -0.26081574 -0.20107779 0.00000000
|
||
32 0.22896740 0.71636286 0.45139093 -0.58549410 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37604480
|
||
34 0.10275835 0.32149672 0.20107779 -0.26081574 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.84028932
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.19515882
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09821869
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.79005180
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.75615182
|
||
40 -0.49186850 0.15721341 0.40295919 0.31066431 0.00000000
|
||
41 0.15721341 0.49186850 -0.31066431 0.40295919 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.58441106
|
||
43 1.77695681 -0.56795962 -1.45305906 -1.12024643 0.00000000
|
||
44 -0.56795962 -1.77695681 1.12024643 -1.45305906 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.11330447
|
||
46 -0.98299247 0.31418886 0.85641498 0.66025935 0.00000000
|
||
47 0.31418886 0.98299247 -0.66025935 0.85641498 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.35742653
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00350676
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00239665 0.00076603 -0.00223588 -0.00172377 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00350676
|
||
53 0.00076603 0.00239665 0.00172377 -0.00223588 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01115506
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09339491
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01225789 -0.00391793 0.01141078 0.00879722 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09339491
|
||
59 -0.00391793 -0.01225789 -0.00879722 0.01141078 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03806819
|
||
61 -0.71636231 0.22896722 0.58549461 0.45139132 0.00000000
|
||
62 0.10239725 0.32036696 -0.20186834 0.26184115 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37604487
|
||
64 -0.32036696 0.10239725 0.26184115 0.20186834 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.32149648 0.10275828 0.26081597 0.20107796 0.00000000
|
||
67 0.22896722 0.71636231 -0.45139132 0.58549461 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37604487
|
||
69 0.10275828 0.32149648 -0.20107796 0.26081597 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84028946
|
||
11 12 13 14 15
|
||
1 1.98765378 2.05079745 0.00000000 0.00000000 -0.05880024
|
||
2 0.89192888 0.98432019 0.00000000 0.00000000 -0.10989256
|
||
3 -4.59418332 -4.94918849 0.00000000 0.00000000 0.24754356
|
||
4 0.40133102 0.65383494 0.00000000 0.00000000 -0.35068020
|
||
5 0.00000000 0.00000000 -0.89041225 -1.22165871 0.00000000
|
||
6 0.00000000 0.00000000 -1.22165871 0.89041225 0.00000000
|
||
7 0.12701293 -0.14360232 0.00000000 0.00000000 -1.57086171
|
||
8 0.00000000 0.00000000 3.37970680 4.63700749 0.00000000
|
||
9 0.00000000 0.00000000 4.63700749 -3.37970680 0.00000000
|
||
10 -0.45685047 0.52374394 0.00000000 0.00000000 5.96867368
|
||
11 0.00000000 0.00000000 -0.61442737 -0.84300339 0.00000000
|
||
12 0.00000000 0.00000000 -0.84300339 0.61442737 0.00000000
|
||
13 0.15991971 -0.16769236 0.00000000 0.00000000 -1.37761089
|
||
14 0.03616227 0.04705196 0.00000000 0.00000000 0.01854053
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01377148 0.01889467 0.00000000
|
||
17 0.03616227 0.04705196 0.00000000 0.00000000 0.01854053
|
||
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43 0.00000000 0.03382517 -0.15320821 0.00000000 0.00000000
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44 0.00000000 0.15320821 0.03382517 0.00000000 0.00000000
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46 0.00000000 -0.00836151 0.03787275 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 -0.86513121 -0.00136395
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51 0.00000000 0.18604823 -0.84268948 0.00000000 0.00000000
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52 0.43308320 0.00000000 0.00000000 0.00118122 -0.74922560
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53 0.00000000 0.84268948 0.18604823 0.00000000 0.00000000
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54 -0.85576834 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.17392395 0.00000000 0.00000000 0.00057458 -0.36444831
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56 0.00000000 0.00000000 0.00000000 0.42082866 0.00066347
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57 0.00000000 -0.08927767 0.40437554 0.00000000 0.00000000
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58 -0.17392395 0.00000000 0.00000000 -0.00057458 0.36444831
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59 0.00000000 -0.40437554 -0.08927767 0.00000000 0.00000000
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60 0.43207637 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.01203607 0.05451635 0.00000000 0.00000000
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62 0.00000000 -0.02438045 -0.00538269 0.00000000 0.00000000
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63 0.04224168 0.00000000 0.00000000 0.00000045 -0.00028623
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64 0.00000000 -0.00538269 0.02438045 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00033051 0.00000052
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66 0.00000000 -0.00646789 0.02929574 0.00000000 0.00000000
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67 0.00000000 -0.05451635 -0.01203607 0.00000000 0.00000000
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68 0.04224168 0.00000000 0.00000000 -0.00000045 0.00028623
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69 0.00000000 -0.02929574 -0.00646789 0.00000000 0.00000000
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70 0.11738603 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.88178557
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.38545718
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.25948317
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.20386023
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5 0.00000000 0.00000000 -0.03837145 -0.06924040 0.00000000
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6 0.00000000 0.00000000 0.06924040 -0.03837145 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.35961161
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8 0.00000000 0.00000000 0.10066631 0.18165003 0.00000000
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9 0.00000000 0.00000000 -0.18165003 0.10066631 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.12934186
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11 0.00000000 0.00000000 -0.02567278 -0.04632594 0.00000000
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12 0.00000000 0.00000000 0.04632594 -0.02567278 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.34411788
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14 -0.00030612 -0.74959330 0.00000000 0.00000000 0.43895615
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15 -0.86555579 0.00035348 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.42084221 0.75940006 0.00000000
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17 0.00030612 0.74959330 0.00000000 0.00000000 0.43895615
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18 0.00000000 0.00000000 -0.75940006 0.42084221 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.88764940
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20 0.00014936 0.36572323 0.00000000 0.00000000 -0.27915613
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21 0.42230081 -0.00017246 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.20952436 -0.37808188 0.00000000
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23 -0.00014936 -0.36572323 0.00000000 0.00000000 -0.27915613
|
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24 0.00000000 0.00000000 0.37808188 -0.20952436 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.47492647
|
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26 0.00000000 0.00000000 -0.03499939 -0.06315559 0.00000000
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27 0.00000000 0.00000000 0.02824404 -0.01565220 0.00000000
|
||
28 0.00000022 0.00054523 0.00000000 0.00000000 0.16901727
|
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29 0.00000000 0.00000000 -0.01565220 -0.02824404 0.00000000
|
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30 0.00062957 -0.00000026 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.01979247 -0.03571505 0.00000000
|
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32 0.00000000 0.00000000 0.06315559 -0.03499939 0.00000000
|
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33 -0.00000022 -0.00054523 0.00000000 0.00000000 0.16901727
|
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34 0.00000000 0.00000000 0.03571505 -0.01979247 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.47575262
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.88178528
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.38545707
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.25948308
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.20386012
|
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40 0.00000000 0.00000000 0.03837142 0.06924033 0.00000000
|
||
41 0.00000000 0.00000000 -0.06924033 0.03837142 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.35961165
|
||
43 0.00000000 0.00000000 -0.10066623 -0.18164989 0.00000000
|
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44 0.00000000 0.00000000 0.18164989 -0.10066623 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.12934198
|
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46 0.00000000 0.00000000 0.02567275 0.04632588 0.00000000
|
||
47 0.00000000 0.00000000 -0.04632588 0.02567275 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.34411788
|
||
49 0.00030613 0.74961230 0.00000000 0.00000000 -0.43895636
|
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50 0.86557773 -0.00035349 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 0.42084311 0.75940169 0.00000000
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52 -0.00030613 -0.74961230 0.00000000 0.00000000 -0.43895636
|
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53 0.00000000 0.00000000 -0.75940169 0.42084311 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.88764979
|
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55 -0.00014936 -0.36573247 0.00000000 0.00000000 0.27915622
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56 -0.42231148 0.00017247 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.20952479 -0.37808266 0.00000000
|
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58 0.00014936 0.36573247 0.00000000 0.00000000 0.27915622
|
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59 0.00000000 0.00000000 0.37808266 -0.20952479 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.47492665
|
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61 0.00000000 0.00000000 0.03499937 0.06315556 0.00000000
|
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62 0.00000000 0.00000000 -0.02824402 0.01565219 0.00000000
|
||
63 0.00000022 0.00054523 0.00000000 0.00000000 0.16901730
|
||
64 0.00000000 0.00000000 0.01565219 0.02824402 0.00000000
|
||
65 0.00062958 -0.00000026 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.01979246 0.03571504 0.00000000
|
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67 0.00000000 0.00000000 -0.06315556 0.03499937 0.00000000
|
||
68 -0.00000022 -0.00054523 0.00000000 0.00000000 0.16901730
|
||
69 0.00000000 0.00000000 -0.03571504 0.01979246 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.47575269
|
||
61 62 63 64 65
|
||
1 -9.15652331 -10.25315704 0.00000000 0.00000000 0.00000000
|
||
2 2.05646199 2.22664636 0.00000000 0.00000000 0.00000000
|
||
3 6.04095839 6.92309147 0.00000000 0.00000000 0.00000000
|
||
4 2.44711614 2.66534504 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.65647118 -0.69067143 -0.73886841
|
||
6 0.00000000 0.00000000 -0.69067143 0.65647118 -0.69184116
|
||
7 -0.44587690 0.16349951 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 4.37691832 4.60494309 4.79043012
|
||
9 0.00000000 0.00000000 4.60494309 -4.37691832 4.48553042
|
||
10 3.00792302 -1.02799768 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.31361777 -0.32995635 -0.37209833
|
||
12 0.00000000 0.00000000 -0.32995635 0.31361777 -0.34841514
|
||
13 -0.22569860 0.13250383 0.00000000 0.00000000 0.00000000
|
||
14 0.35652350 0.45976298 0.00000000 0.00000000 0.00000000
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01102127 -0.01159545 0.01592702
|
||
17 0.35652350 0.45976298 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.01159545 0.01102127 0.01491331
|
||
19 0.40591079 0.35157134 0.00000000 0.00000000 0.00000000
|
||
20 -0.58114161 -0.73552182 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01060072 0.01115299 -0.01489389
|
||
23 -0.58114161 -0.73552182 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.01115299 -0.01060072 -0.01394593
|
||
25 -0.62539761 -0.62697275 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.46292474 -2.59123599 -2.66939717
|
||
27 0.00000000 0.00000000 -1.15883596 1.10145343 -1.11780871
|
||
28 -0.74975433 0.23514020 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.10145343 -1.15883596 -1.19379071
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.09659441 -1.15372380 -1.20002428
|
||
32 0.00000000 0.00000000 -2.59123599 2.46292474 -2.49949626
|
||
33 -0.74975433 0.23514020 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -1.15372380 1.09659441 -1.12364553
|
||
35 -1.69651199 0.57411313 0.00000000 0.00000000 0.00000000
|
||
36 -9.15636656 10.25329003 0.00000000 0.00000000 0.00000000
|
||
37 2.05642794 -2.22667626 0.00000000 0.00000000 0.00000000
|
||
38 6.04085248 -6.92317917 0.00000000 0.00000000 0.00000000
|
||
39 2.44707548 -2.66538060 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.65646596 -0.69066593 0.73887360
|
||
41 0.00000000 0.00000000 -0.69066593 0.65646596 0.69184602
|
||
42 0.44587861 0.16349155 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 4.37688448 4.60490749 -4.79046476
|
||
44 0.00000000 0.00000000 4.60490749 -4.37688448 -4.48556285
|
||
45 -3.00793389 -1.02794465 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.31361514 -0.32995358 0.37210081
|
||
47 0.00000000 0.00000000 -0.32995358 0.31361514 0.34841746
|
||
48 0.22570017 0.13249985 0.00000000 0.00000000 0.00000000
|
||
49 0.35651649 -0.45976815 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01102139 0.01159557 0.01592694
|
||
52 0.35651649 -0.45976815 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.01159557 -0.01102139 0.01491322
|
||
54 0.40590539 -0.35157724 0.00000000 0.00000000 0.00000000
|
||
55 -0.58113036 0.73553024 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01060083 -0.01115310 -0.01489381
|
||
58 -0.58113036 0.73553024 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.01115310 0.01060083 -0.01394585
|
||
60 -0.62538796 0.62698180 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.46290589 -2.59121615 2.66941666
|
||
62 0.00000000 0.00000000 -1.15882709 1.10144500 1.11781687
|
||
63 0.74975674 0.23512699 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.10144500 -1.15882709 1.19379942
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.09658593 -1.15371488 1.20003296
|
||
67 0.00000000 0.00000000 -2.59121615 2.46290589 2.49951452
|
||
68 0.74975674 0.23512699 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -1.15371488 1.09658593 1.12365366
|
||
70 1.69651810 0.57408332 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 4.97993448 -1.62160954 54.40328073 -54.57159040
|
||
2 0.00000000 -1.11032045 0.35606534 -26.38004074 26.34864360
|
||
3 0.00000000 -3.30287918 1.16269054 -32.02004074 32.40818297
|
||
4 0.00000000 -1.32158583 0.29005745 -15.35918276 15.20068970
|
||
5 0.69184116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.73886841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.97564642 -1.14481041 -0.11914501 -0.04622159
|
||
8 -4.48553042 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 4.79043012 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.06073184 6.99404836 0.41985210 0.15432868
|
||
11 0.34841514 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.37209833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.45182308 -0.65864039 -0.02201864 0.02477186
|
||
14 0.00000000 -0.20605181 0.04260350 3.52617486 -3.51379243
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01491331 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.20605181 0.04260350 3.52617486 -3.51379243
|
||
18 0.01592702 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.20931633 0.10413540 3.49844841 -3.55883643
|
||
20 0.00000000 0.33028864 -0.09586279 3.26534300 -3.37395598
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01394593 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.33028864 -0.09586279 3.26534300 -3.37395598
|
||
24 -0.01489389 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.35925326 -0.17284295 3.34074264 -3.27360773
|
||
26 2.49949626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.19379071 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.50637311 -1.70771593 -0.09640969 -0.04675010
|
||
29 1.11780871 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.12364553 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -2.66939717 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.50637311 -1.70771593 -0.09640969 -0.04675010
|
||
34 -1.20002428 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.34349485 -3.84659687 -0.18229141 -0.06257277
|
||
36 0.00000000 4.97994929 1.62160861 54.40324306 54.57162794
|
||
37 0.00000000 -1.11032370 -0.35606511 -26.38002255 -26.34866181
|
||
38 0.00000000 -3.30288927 -1.16268989 -32.02001837 -32.40820506
|
||
39 0.00000000 -1.32158949 -0.29005722 -15.35917227 -15.20070030
|
||
40 -0.69184602 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.73887360 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.97564496 -1.14481208 0.11914504 -0.04622152
|
||
43 4.48556285 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -4.79046476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.06072308 6.99405895 -0.41985218 0.15432841
|
||
46 -0.34841746 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.37210081 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.45182229 -0.65864118 0.02201862 0.02477187
|
||
49 0.00000000 -0.20605241 -0.04260347 3.52617243 3.51379486
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01491322 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.20605241 -0.04260347 3.52617243 3.51379486
|
||
53 0.01592694 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.20931690 -0.10413539 3.49844596 3.55883885
|
||
55 0.00000000 0.33028966 0.09586270 3.26534067 3.37395824
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01394585 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.33028966 0.09586270 3.26534067 3.37395824
|
||
59 -0.01489381 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.35925428 0.17284285 3.34074038 3.27361004
|
||
61 -2.49951452 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.19379942 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.50637096 -1.70771857 0.09640971 -0.04675004
|
||
64 -1.11781687 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.12365366 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 2.66941666 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.50637096 -1.70771857 0.09640971 -0.04675004
|
||
69 1.20003296 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.34349005 -3.84660275 0.18229144 -0.06257266
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
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||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.88688478
|
||
55 0.00180097 0.36391793 0.00000000 0.00000000 0.27922136
|
||
56 0.42021623 -0.00207958 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.32801144 -0.27825209 0.00000000
|
||
58 -0.00180097 -0.36391793 0.00000000 0.00000000 0.27922136
|
||
59 0.00000000 0.00000000 0.27825209 -0.32801144 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.47153702
|
||
61 0.00000000 0.00000000 0.05553236 0.04710810 0.00000000
|
||
62 0.00000000 0.00000000 -0.02106738 0.02483483 0.00000000
|
||
63 -0.00000276 -0.00055853 0.00000000 0.00000000 0.16918867
|
||
64 0.00000000 0.00000000 0.02483483 0.02106738 0.00000000
|
||
65 -0.00064494 0.00000319 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.03129404 0.02654673 0.00000000
|
||
67 0.00000000 0.00000000 -0.04710810 0.05553236 0.00000000
|
||
68 0.00000276 0.00055853 0.00000000 0.00000000 0.16918867
|
||
69 0.00000000 0.00000000 -0.02654673 0.03129404 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.47531612
|
||
61 62 63 64 65
|
||
1 -8.49813265 -10.20491623 -0.00000000 0.00000000 0.00000000
|
||
2 1.90542352 2.21186270 0.00000000 0.00000000 0.00000000
|
||
3 5.59258511 6.87309741 0.00000000 0.00000000 0.00000000
|
||
4 2.27433603 2.65878800 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.65993065 0.66951596 0.74241775
|
||
6 0.00000000 0.00000000 -0.66951596 -0.65993065 0.66839382
|
||
7 -0.55022234 0.18626669 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 4.43314264 -4.49753281 -4.84781512
|
||
9 0.00000000 0.00000000 4.49753281 4.43314264 -4.36445607
|
||
10 3.67816796 -1.17544882 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.31722464 0.32183224 0.37604076
|
||
12 0.00000000 0.00000000 -0.32183224 -0.31722464 0.33854702
|
||
13 -0.27529762 0.14561568 0.00000000 0.00000000 0.00000000
|
||
14 0.33091759 0.45899937 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01115759 0.01131965 -0.01605875
|
||
17 0.33091759 0.45899937 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.01131965 -0.01115759 -0.01445758
|
||
19 0.37885191 0.35168702 0.00000000 0.00000000 0.00000000
|
||
20 -0.53269155 -0.72538336 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01071033 -0.01086590 0.01500445
|
||
23 -0.53269155 -0.72538336 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.01086590 0.01071033 0.01350840
|
||
25 -0.57264784 -0.61703823 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.49608575 2.53234070 2.70306258
|
||
27 0.00000000 0.00000000 -1.13249719 -1.11628348 1.08831640
|
||
28 -0.91690385 0.27164599 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.11628348 1.13249719 1.20884633
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.11138086 1.12752336 1.21512791
|
||
32 0.00000000 0.00000000 -2.53234070 -2.49608575 2.43354946
|
||
33 -0.91690385 0.27164599 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -1.12752336 -1.11138086 1.09397167
|
||
35 -2.06694317 0.65560081 0.00000000 0.00000000 0.00000000
|
||
36 -8.49802066 10.20499562 0.00000000 0.00000000 0.00000000
|
||
37 1.90539923 -2.21188053 0.00000000 0.00000000 0.00000000
|
||
38 5.59250958 -6.87314959 0.00000000 0.00000000 0.00000000
|
||
39 2.27430699 -2.65880927 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.65992473 0.66950995 -0.74242363
|
||
41 0.00000000 0.00000000 -0.66950995 -0.65992473 -0.66839911
|
||
42 0.55022324 0.18625887 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 4.43310399 -4.49749360 4.84785463
|
||
44 0.00000000 0.00000000 4.49749360 4.43310399 4.36449164
|
||
45 -3.67817381 -1.17539751 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.31722164 0.32182920 -0.37604359
|
||
47 0.00000000 0.00000000 -0.32182920 -0.31722164 -0.33854957
|
||
48 0.27529855 0.14561184 0.00000000 0.00000000 0.00000000
|
||
49 0.33091259 -0.45900243 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01115773 -0.01131979 -0.01605864
|
||
52 0.33091259 -0.45900243 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.01131979 0.01115773 -0.01445749
|
||
54 0.37884801 -0.35169057 0.00000000 0.00000000 0.00000000
|
||
55 -0.53268360 0.72538830 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01071046 0.01086603 0.01500435
|
||
58 -0.53268360 0.72538830 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.01086603 -0.01071046 0.01350831
|
||
60 -0.57264098 0.61704353 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.49606421 2.53231885 -2.70308483
|
||
62 0.00000000 0.00000000 -1.13248742 -1.11627385 -1.08832536
|
||
63 0.91690511 0.27163321 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.11627385 1.13248742 -1.20885628
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.11137118 1.12751354 -1.21513782
|
||
67 0.00000000 0.00000000 -2.53231885 -2.49606421 -2.43356949
|
||
68 0.91690511 0.27163321 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -1.12751354 -1.11137118 -1.09398059
|
||
70 2.06694648 0.65557211 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 6.01584479 1.84770864 54.40519844 -54.57347714
|
||
2 0.00000000 -1.34001549 -0.40432615 -26.38026537 26.34887122
|
||
3 0.00000000 -3.97785836 -1.31224754 -32.02046871 32.40860065
|
||
4 0.00000000 -1.60000939 -0.35043703 -15.35984950 15.20137428
|
||
5 -0.66839382 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.74241775 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.90484931 1.12689930 -0.11916677 -0.04616055
|
||
8 4.36445607 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -4.84781512 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 5.62991885 -6.92719616 0.41994422 0.15411600
|
||
11 -0.33854702 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.37604076 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.41900379 0.65054887 -0.02203217 0.02481711
|
||
14 0.00000000 -0.24728046 -0.05320952 3.52607776 -3.51368535
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01445758 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.24728046 -0.05320952 3.52607776 -3.51368535
|
||
18 -0.01605875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.25610285 -0.11180586 3.49833683 -3.55875230
|
||
20 0.00000000 0.39235691 0.11117501 3.26511122 -3.37373230
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01350840 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.39235691 0.11117501 3.26511122 -3.37373230
|
||
24 0.01500445 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.42596483 0.18498168 3.34051379 -3.27337947
|
||
26 -2.43354946 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.20884633 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.39987467 1.69284283 -0.09643397 -0.04671024
|
||
29 -1.08831640 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.09397167 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 2.70306258 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.39987467 1.69284283 -0.09643397 -0.04671024
|
||
34 1.21512791 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.10343805 3.81201129 -0.18233054 -0.06247662
|
||
36 0.00000000 6.01586849 -1.84770839 54.40515967 54.57351579
|
||
37 0.00000000 -1.34002067 0.40432607 -26.38024665 -26.34888996
|
||
38 0.00000000 -3.97787441 1.31224732 -32.02044568 -32.40862339
|
||
39 0.00000000 -1.60001538 0.35043699 -15.35983870 -15.20138519
|
||
40 0.66839911 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.74242363 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.90484805 1.12690112 0.11916680 -0.04616047
|
||
43 -4.36449164 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 4.84785463 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -5.62991132 -6.92720774 -0.41994430 0.15411572
|
||
46 0.33854957 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.37604359 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.41900315 0.65054973 0.02203215 0.02481712
|
||
49 0.00000000 -0.24728146 0.05320951 3.52607526 3.51368785
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01445749 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.24728146 0.05320951 3.52607526 3.51368785
|
||
53 -0.01605864 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.25610375 0.11180587 3.49833431 3.55875479
|
||
55 0.00000000 0.39235856 -0.11117496 3.26510883 3.37373462
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01350831 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.39235856 -0.11117496 3.26510883 3.37373462
|
||
59 0.01500435 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.42596638 -0.18498162 3.34051146 3.27338184
|
||
61 2.43356949 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.20885628 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.39987280 1.69284571 0.09643399 -0.04671017
|
||
64 1.08832536 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.09398059 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -2.70308483 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.39987280 1.69284571 0.09643399 -0.04671017
|
||
69 -1.21513782 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.10343394 3.81201771 0.18233057 -0.06247651
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52980078
|
||
2 -0.47132671
|
||
3 0.24442688
|
||
4 0.25832798
|
||
5 0.40908823
|
||
6 0.43512495
|
||
7 0.43512495
|
||
8 0.52527826
|
||
9 0.52527826
|
||
10 0.72601923
|
||
11 1.07871942
|
||
12 1.17318355
|
||
13 1.78989537
|
||
14 1.78989537
|
||
15 1.84670051
|
||
16 1.84874635
|
||
17 1.84874635
|
||
18 1.91943779
|
||
19 1.99135672
|
||
20 2.03675791
|
||
21 2.03675791
|
||
22 2.06411335
|
||
23 2.06411335
|
||
24 2.07287684
|
||
25 2.07287684
|
||
26 2.14048962
|
||
27 2.14048962
|
||
28 2.49884845
|
||
29 3.08835108
|
||
30 3.08940329
|
||
31 4.41917934
|
||
32 4.41917934
|
||
33 4.45915280
|
||
34 4.45915280
|
||
35 4.50735789
|
||
36 4.56744521
|
||
37 6.05587968
|
||
38 6.05587968
|
||
39 6.05588236
|
||
40 6.05588236
|
||
41 6.05625627
|
||
42 6.05625627
|
||
43 6.05633760
|
||
44 6.05633760
|
||
45 6.05635166
|
||
46 6.05635166
|
||
47 6.05930531
|
||
48 6.06017470
|
||
49 6.06017470
|
||
50 6.09592954
|
||
51 8.05436605
|
||
52 8.09446907
|
||
53 8.09446907
|
||
54 8.12010397
|
||
55 8.12010397
|
||
56 8.12576055
|
||
57 8.12576055
|
||
58 8.16198304
|
||
59 8.16198304
|
||
60 8.37739553
|
||
61 9.64808312
|
||
62 9.65703922
|
||
63 9.69695167
|
||
64 9.69695167
|
||
65 9.71619828
|
||
66 9.71619828
|
||
67 9.72347426
|
||
68 9.80123982
|
||
69 22.50043963
|
||
70 22.68564983
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02203540
|
||
2 0.08849197
|
||
3 0.34719081
|
||
4 0.36580886
|
||
5 0.49623326
|
||
6 0.50116337
|
||
7 0.50116337
|
||
8 0.59325430
|
||
9 0.59325430
|
||
10 0.79039568
|
||
11 1.18184001
|
||
12 1.26352613
|
||
13 1.86078685
|
||
14 1.86078685
|
||
15 1.91291138
|
||
16 1.91569250
|
||
17 1.91569250
|
||
18 1.98530536
|
||
19 2.04149298
|
||
20 2.08304497
|
||
21 2.08304497
|
||
22 2.10928374
|
||
23 2.10928374
|
||
24 2.11795495
|
||
25 2.11795495
|
||
26 2.18612323
|
||
27 2.18612323
|
||
28 2.54422813
|
||
29 3.16330275
|
||
30 3.16449814
|
||
31 4.46818111
|
||
32 4.46818111
|
||
33 4.50743647
|
||
34 4.50743647
|
||
35 4.55402070
|
||
36 4.61504066
|
||
37 6.08789907
|
||
38 6.08789907
|
||
39 6.08797896
|
||
40 6.08797896
|
||
41 6.08824666
|
||
42 6.08824666
|
||
43 6.08834444
|
||
44 6.08834444
|
||
45 6.08835749
|
||
46 6.08835749
|
||
47 6.09145958
|
||
48 6.09211027
|
||
49 6.09211027
|
||
50 6.12770355
|
||
51 8.09959892
|
||
52 8.13938047
|
||
53 8.13938047
|
||
54 8.16477225
|
||
55 8.16477225
|
||
56 8.17037382
|
||
57 8.17037382
|
||
58 8.20632353
|
||
59 8.20632353
|
||
60 8.42037065
|
||
61 9.70552991
|
||
62 9.71894600
|
||
63 9.74057977
|
||
64 9.74057977
|
||
65 9.75959438
|
||
66 9.75959438
|
||
67 9.77188203
|
||
68 9.84427847
|
||
69 22.51270912
|
||
70 22.69795123
|
||
|
||
Total CPU time for UHF = 1.193 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.647 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 | 0.733602 | 19.962321 |
|
||
| 2 | 0.744164 | 20.249743 |
|
||
| 3 | 0.807053 | 21.961037 |
|
||
| 4 | 0.812728 | 22.115454 |
|
||
| 5 | 0.912554 | 24.831847 |
|
||
| 6 | 0.928268 | 25.259461 |
|
||
| 7 | 0.928268 | 25.259461 |
|
||
| 8 | 0.978400 | 26.623627 |
|
||
| 9 | 0.978400 | 26.623627 |
|
||
| 10 | 0.979856 | 26.663240 |
|
||
| 11 | 1.055592 | 28.724120 |
|
||
| 12 | 1.055592 | 28.724120 |
|
||
| 13 | 1.089113 | 29.636262 |
|
||
| 14 | 1.089113 | 29.636262 |
|
||
| 15 | 1.236253 | 33.640170 |
|
||
| 16 | 1.284481 | 34.952505 |
|
||
| 17 | 1.585371 | 43.140143 |
|
||
| 18 | 1.624274 | 44.198754 |
|
||
| 19 | 1.706888 | 46.446789 |
|
||
| 20 | 1.746871 | 47.534789 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -14.416614 0.599614| 0.080943 -0.810459| 0.962599 0.981270| -14.338698 -0.195665|
|
||
| 2| -12.825453 2.407989| 0.007633 -0.811599| 0.964409 0.980963| -12.818092 1.611841|
|
||
| 3| 6.651194 9.447543| -0.158323 -0.874831| 0.994069 0.973220| 6.493810 8.596140|
|
||
| 4| 7.029462 9.954166| -0.135810 -1.028926| 0.994877 0.968305| 6.894348 8.957852|
|
||
| 5| 11.131858 13.503195| -0.381092 -0.772662| 0.987287 0.972319| 10.755611 12.751920|
|
||
| 6| 11.840353 13.637350| -0.298651 -0.573941| 0.990200 0.979382| 11.544629 13.075242|
|
||
| 7| 11.840353 13.637350| -0.298651 -0.573941| 0.990200 0.979382| 11.544629 13.075242|
|
||
| 8| 14.293549 16.143272| -0.337157 -0.644039| 0.989038 0.974369| 13.960089 15.515741|
|
||
| 9| 14.293549 16.143272| -0.337157 -0.644039| 0.989038 0.974369| 13.960089 15.515741|
|
||
| 10| 19.755990 21.507762| -0.456616 -0.866476| 0.983196 0.902822| 19.307046 20.725488|
|
||
| 11| 29.353451 32.159505| 0.423068 3.065278| 0.205698 0.051049| 29.440475 32.315984|
|
||
| 12| 31.923950 34.382297| -0.552514 -0.166095| 0.656164 0.217905| 31.561411 34.346105|
|
||
| 13| 48.705534 50.634589| -0.847860 -1.022881| 0.843556 0.797001| 47.990317 49.819352|
|
||
| 14| 48.705534 50.634589| -0.847860 -1.022881| 0.843556 0.797001| 47.990317 49.819352|
|
||
| 15| 50.251280 52.052970| -0.862949 -1.134382| 0.858870 0.605073| 49.510119 51.366586|
|
||
| 16| 50.306951 52.128648| -0.826639 -0.999050| 0.909456 0.889623| 49.555159 51.239870|
|
||
| 17| 50.306951 52.128648| -0.826639 -0.999050| 0.909456 0.889623| 49.555159 51.239870|
|
||
| 18| 52.230563 54.022910| -0.748448 -1.039080| 0.804567 0.434270| 51.628386 53.571669|
|
||
| 19| 54.187576 55.551853| -0.711646 -1.388704| 0.219628 0.448741| 54.031279 54.928686|
|
||
| 20| 55.423006 56.682541| -0.470451 -0.556333| 0.904253 0.908826| 54.997599 56.176931|
|
||
| 21| 55.423006 56.682541| -0.470451 -0.556333| 0.904253 0.908826| 54.997599 56.176931|
|
||
| 22| 56.167385 57.396534| -0.570940 -0.671025| 0.954001 0.949084| 55.622707 56.759675|
|
||
| 23| 56.167385 57.396534| -0.570940 -0.671025| 0.954001 0.949084| 55.622707 56.759675|
|
||
| 24| 56.405852 57.632490| -0.571440 -0.671518| 0.952819 0.947753| 55.861373 56.996057|
|
||
| 25| 56.405852 57.632490| -0.571440 -0.671518| 0.952819 0.947753| 55.861373 56.996057|
|
||
| 26| 58.245689 59.487443| -0.731092 -0.805170| 0.823191 0.906721| 57.643861 58.757379|
|
||
| 27| 58.245689 59.487443| -0.731092 -0.805170| 0.823191 0.906721| 57.643861 58.757379|
|
||
| 28| 67.997130 69.231974| -1.232865 -1.334747| 0.811494 0.563234| 66.996668 68.480199|
|
||
| 29| 84.038313 86.077852| -1.149535 0.276089| 0.221481 0.345384| 83.783713 86.173209|
|
||
| 30| 84.066946 86.110380| 0.912085 -0.616362| 0.188586 0.480972| 84.238952 85.813927|
|
||
| 31| 120.251995 121.585401| -0.565553 -0.657017| 0.806709 0.862603| 119.795758 121.018656|
|
||
| 32| 120.251995 121.585401| -0.565553 -0.657017| 0.806709 0.862603| 119.795758 121.018656|
|
||
| 33| 121.339728 122.653594| -0.672264 -0.730360| 0.822027 0.782117| 120.787109 122.082367|
|
||
| 34| 121.339728 122.653594| -0.672264 -0.730360| 0.822027 0.782117| 120.787109 122.082367|
|
||
| 35| 122.651455 123.921215| -0.426924 -0.421303| 0.833265 0.745451| 122.295714 123.607155|
|
||
| 36| 124.286515 125.581653| -0.536885 -0.567866| 0.688481 0.641644| 123.916880 125.217285|
|
||
| 37| 164.788880 165.660172| -0.774427 -0.813237| 0.959465 0.957266| 164.045844 164.881687|
|
||
| 38| 164.788880 165.660172| -0.774427 -0.813237| 0.959465 0.957266| 164.045844 164.881687|
|
||
| 39| 164.788953 165.662345| -0.747099 -0.813956| 0.906472 0.865837| 164.111728 164.957592|
|
||
| 40| 164.788953 165.662345| -0.747099 -0.813956| 0.906472 0.865837| 164.111728 164.957592|
|
||
| 41| 164.799127 165.669630| -0.775083 -0.813832| 0.959426 0.957235| 164.055493 164.890601|
|
||
| 42| 164.799127 165.669630| -0.775083 -0.813832| 0.959426 0.957235| 164.055493 164.890601|
|
||
| 43| 164.801340 165.672291| -0.774954 -0.814123| 0.959998 0.957822| 164.057386 164.892506|
|
||
| 44| 164.801340 165.672291| -0.774954 -0.814123| 0.959998 0.957822| 164.057386 164.892506|
|
||
| 45| 164.801723 165.672646| -0.774922 -0.814088| 0.959995 0.957820| 164.057802 164.892896|
|
||
| 46| 164.801723 165.672646| -0.774922 -0.814088| 0.959995 0.957820| 164.057802 164.892896|
|
||
| 47| 164.882096 165.757058| -0.724719 -0.756890| 0.950738 0.953704| 164.193077 165.035209|
|
||
| 48| 164.905753 165.774764| -0.759545 -0.796187| 0.955777 0.953724| 164.179797 165.015421|
|
||
| 49| 164.905753 165.774764| -0.759545 -0.796187| 0.955777 0.953724| 164.179797 165.015421|
|
||
| 50| 165.878692 166.743307| -0.735140 -0.849549| 0.795027 0.903844| 165.294235 165.975447|
|
||
| 51| 219.170464 220.401313| -1.796213 -1.874039| 0.890663 0.886614| 217.570643 218.739763|
|
||
| 52| 220.261723 221.483824| -2.036625 -2.138098| 0.817237 0.836156| 218.597318 219.696041|
|
||
| 53| 220.261723 221.483824| -2.036625 -2.138098| 0.817237 0.836156| 218.597318 219.696041|
|
||
| 54| 220.959284 222.174770| -2.205821 -2.301749| 0.868273 0.861408| 219.044029 220.192025|
|
||
| 55| 220.959284 222.174770| -2.205821 -2.301749| 0.868273 0.861408| 219.044029 220.192025|
|
||
| 56| 221.113207 222.327196| -2.226507 -2.323476| 0.865758 0.858683| 219.185592 220.332067|
|
||
| 57| 221.113207 222.327196| -2.226507 -2.323476| 0.865758 0.858683| 219.185592 220.332067|
|
||
| 58| 222.098871 223.305437| -2.275711 -2.370607| 0.846274 0.828576| 220.172997 221.341209|
|
||
| 59| 222.098871 223.305437| -2.275711 -2.370607| 0.846274 0.828576| 220.172997 221.341209|
|
||
| 60| 227.960544 229.129956| -3.317385 -3.636853| 0.385514 0.401107| 226.681647 227.671188|
|
||
| 61| 262.537714 264.100921| -2.459708 -2.459266| 0.824542 0.827394| 260.509580 262.066140|
|
||
| 62| 262.781422 264.465991| -2.290839 -2.691318| 0.359113 0.662706| 261.958753 262.682438|
|
||
| 63| 263.867495 265.054676| -1.684273 -1.750905| 0.910158 0.913446| 262.334541 263.455319|
|
||
| 64| 263.867495 265.054676| -1.684273 -1.750905| 0.910158 0.913446| 262.334541 263.455319|
|
||
| 65| 264.391222 265.572090| -1.721792 -1.771500| 0.871558 0.835507| 262.890581 264.091988|
|
||
| 66| 264.391222 265.572090| -1.721792 -1.771500| 0.871558 0.835507| 262.890581 264.091988|
|
||
| 67| 264.589212 265.906454| -1.889570 -2.107425| 0.843637 0.825275| 262.995100 264.167248|
|
||
| 68| 266.705320 267.876462| -1.816669 -1.903826| 0.915993 0.902073| 265.041263 266.159073|
|
||
| 69| 612.268148 612.602018| -0.938507 -0.942123| 0.968786 0.968549| 611.358936 611.689526|
|
||
| 70| 617.307975 617.642713| -1.131618 -1.136935| 0.954655 0.954231| 616.227670 616.557814|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.195665 eV
|
||
UG0W0 HOMO-LUMO gap : -0.195665 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.025501 au
|
||
RPA@UG0W0 correlation energy: -0.028603 au
|
||
GM@UG0W0 total energy : -1.051633 au
|
||
GM@UG0W0 correlation energy: -0.054735 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.015212 | 0.413942 |
|
||
| 2 | 0.024500 | 0.666681 |
|
||
| 3 | 0.315394 | 8.582312 |
|
||
| 4 | 0.327226 | 8.904271 |
|
||
| 5 | 0.453161 | 12.331147 |
|
||
| 6 | 0.453212 | 12.332532 |
|
||
| 7 | 0.579488 | 15.768666 |
|
||
| 8 | 0.579488 | 15.768666 |
|
||
| 9 | 0.593771 | 16.157334 |
|
||
| 10 | 0.597753 | 16.265687 |
|
||
| 11 | 0.597753 | 16.265687 |
|
||
| 12 | 0.627347 | 17.070990 |
|
||
| 13 | 0.641930 | 17.467810 |
|
||
| 14 | 0.643136 | 17.500627 |
|
||
| 15 | 0.822374 | 22.377938 |
|
||
| 16 | 0.822374 | 22.377938 |
|
||
| 17 | 0.843865 | 22.962732 |
|
||
| 18 | 0.843865 | 22.962732 |
|
||
| 19 | 0.944348 | 25.697011 |
|
||
| 20 | 0.992723 | 27.013373 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.413942 eV f = 0.0000 <S**2> = 0.0053
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.501747
|
||
1A -> 4B = -0.257187
|
||
2A -> 1B = 0.771887
|
||
2A -> 3B = 0.271882
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.666681 eV f = 0.0000 <S**2> = 1.9965
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.662108
|
||
1A -> 3B = -0.251465
|
||
2A -> 2B = 0.629280
|
||
2A -> 4B = 0.300873
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.582312 eV f = 0.0000 <S**2> = 0.1833
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.698145
|
||
1A -> 5B = -0.156035
|
||
2A -> 2B = 0.690240
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.904271 eV f = 0.0000 <S**2> = 0.2107
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.739630
|
||
1A -> 4B = 0.201586
|
||
2A -> 1B = 0.605609
|
||
2A -> 3B = -0.100593
|
||
2A -> 5B = -0.180847
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.331147 eV f = 0.0000 <S**2> = 0.9737
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.373976
|
||
1A -> 4B = 0.477474
|
||
2A -> 1B = 0.188388
|
||
2A -> 3B = -0.756200
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.332532 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.256117
|
||
1A -> 3B = 0.566730
|
||
2A -> 2B = 0.309112
|
||
2A -> 4B = -0.704387
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.768666 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.136377
|
||
1A -> 9B = 0.457321
|
||
2A -> 6B = -0.470295
|
||
2A -> 7B = -0.739136
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.768666 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.457321
|
||
1A -> 9B = 0.136377
|
||
2A -> 6B = 0.739136
|
||
2A -> 7B = -0.470295
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.157334 eV f = 0.0000 <S**2> = 0.9525
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.216792
|
||
1A -> 10B = 0.244532
|
||
2A -> 5B = -0.940606
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.265687 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.399656
|
||
1A -> 7B = 0.643717
|
||
2A -> 8B = -0.178457
|
||
2A -> 9B = -0.623513
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.265687 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.643717
|
||
1A -> 7B = -0.399656
|
||
2A -> 8B = -0.623513
|
||
2A -> 9B = 0.178457
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.070990 eV f = 0.0000 <S**2> = 0.9965
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.504054
|
||
1A -> 5B = -0.703216
|
||
2A -> 2B = -0.165618
|
||
2A -> 4B = 0.405024
|
||
2A -> 10B = 0.219481
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.467810 eV f = 0.0000 <S**2> = 0.8751
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.117165
|
||
1A -> 4B = -0.801060
|
||
2A -> 3B = -0.578326
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.500627 eV f = 0.0000 <S**2> = 0.8397
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.591271
|
||
1A -> 5B = -0.603525
|
||
2A -> 4B = -0.471123
|
||
2A -> 10B = 0.240265
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.377938 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.650942
|
||
2A -> 8B = -0.733521
|
||
2A -> 9B = -0.193106
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.377938 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.650942
|
||
2A -> 8B = -0.193106
|
||
2A -> 9B = 0.733521
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 22.962732 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.817941
|
||
1A -> 9B = 0.314417
|
||
2A -> 6B = 0.478183
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 22.962732 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.314417
|
||
1A -> 9B = 0.817941
|
||
2A -> 7B = 0.478183
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 25.697011 eV f = 0.0000 <S**2> = 0.9965
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.322680
|
||
2A -> 10B = 0.935251
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 27.013373 eV f = 0.0000 <S**2> = 0.9968
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.954937
|
||
2A -> 5B = 0.248296
|
||
2A -> 11B = 0.109128
|
||
|
||
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 = -0.9968987943
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.466 seconds
|
||
|
||
Total CPU time for QuAcK = 17.493 seconds
|
||
|