2679 lines
195 KiB
Plaintext
2679 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000111 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.613971 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 5.0077742325
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------------------
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Nuclear repulsion energy = 0.1996895135
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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
|
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1.3970000000 1.0000000000
|
||
------------------
|
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Number of shells 20
|
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------------------
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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 = 1.124 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 | -0.9872702256 | -0.6305404440 | 1.000000 |
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||
| 2 | -0.9968625185 | -0.6300587736 | 0.020997 |
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||
| 3 | -0.9980188366 | -0.6295207438 | 0.008347 |
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||
| 4 | -0.9981748743 | -0.6292956643 | 0.003283 |
|
||
| 5 | -0.9981969885 | -0.6292085134 | 0.001286 |
|
||
| 6 | -0.9982001983 | -0.6291748057 | 0.000503 |
|
||
| 7 | -0.9982006713 | -0.6291616935 | 0.000197 |
|
||
| 8 | -0.9982007419 | -0.6291565748 | 0.000078 |
|
||
| 9 | -0.9982007526 | -0.6291545735 | 0.000031 |
|
||
| 10 | -0.9982007542 | -0.6291537906 | 0.000012 |
|
||
| 11 | -0.9982007545 | -0.6291534844 | 0.000005 |
|
||
| 12 | -0.9982007545 | -0.6291533647 | 0.000002 |
|
||
| 13 | -0.9982007545 | -0.6291533179 | 0.000001 |
|
||
| 14 | -0.9982007545 | -0.6291532996 | 0.000000 |
|
||
| 15 | -0.9982007545 | -0.6291532924 | 0.000000 |
|
||
| 16 | -0.9982007545 | -0.6291532896 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.3951152048 au
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||
One-electron a energy: -1.3951152048 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0110582288 au
|
||
Kinetic a energy: 1.0110582288 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4061734336 au
|
||
Potential a energy: -2.4061734336 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1972249368 au
|
||
Two-electron aa energy: 0.1972249368 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8263782265 au
|
||
Hartree aa energy: 0.8263782265 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6291532896 au
|
||
Exchange a energy: -0.6291532896 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1978902680 au
|
||
Nuclear repulsion: 0.1996895135 au
|
||
UHF energy: -0.9982007545 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.025045 eV
|
||
UHF LUMO a energy: 6.624754 eV
|
||
UHF HOMOa-LUMOa gap: 19.649798 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.660338 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 0.69585270 -0.73754850 0.03576862 -0.08530033 -0.13537274
|
||
2 -0.00436308 0.00273055 0.18219587 -0.17842489 -0.05456378
|
||
3 -0.00438462 0.00272914 -1.87748739 1.92135193 0.25467914
|
||
4 -0.01509192 -0.01206880 1.29420151 -1.71944812 -0.08141595
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00019828 -0.00024349 -0.03896192 0.01593582 0.41625426
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00033826 0.00215710 0.14769834 -0.04809879 -1.50236386
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00304340 0.00275311 -0.09259043 0.02820019 0.92406708
|
||
14 0.00052757 -0.00047370 0.01579134 -0.01829019 -0.00011728
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052757 -0.00047370 0.01579134 -0.01829019 -0.00011728
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00037320 -0.00054541 0.01980405 -0.01452300 -0.00433307
|
||
20 -0.00014071 -0.00092690 0.20763183 -0.19334312 -0.03965827
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00014071 -0.00092690 0.20763183 -0.19334312 -0.03965827
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00106423 -0.00001859 0.18825822 -0.21035317 -0.01364321
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00002514 -0.00031196 -0.02470731 0.01070242 0.26889994
|
||
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 -0.00002514 -0.00031196 -0.02470731 0.01070242 0.26889994
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00013041 -0.00055601 -0.05723285 0.02204869 0.60369347
|
||
36 0.69585231 0.73754892 0.03576855 0.08530034 -0.13537269
|
||
37 -0.00436307 -0.00273054 0.18219564 0.17842513 -0.05456385
|
||
38 -0.00438466 -0.00272914 -1.87748490 -1.92135439 0.25467974
|
||
39 -0.01509191 0.01206875 1.29419927 1.71944981 -0.08141642
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00019826 -0.00024344 0.03896189 0.01593577 -0.41625421
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00033833 0.00215695 -0.14769822 -0.04809862 1.50236370
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00304332 0.00275324 0.09259036 0.02820010 -0.92406697
|
||
49 0.00052757 0.00047370 0.01579131 0.01829022 -0.00011729
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052757 0.00047370 0.01579131 0.01829022 -0.00011729
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00037320 0.00054541 0.01980403 0.01452303 -0.00433307
|
||
55 -0.00014071 0.00092690 0.20763158 0.19334340 -0.03965834
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00014071 0.00092690 0.20763158 0.19334340 -0.03965834
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00106423 0.00001859 0.18825795 0.21035343 -0.01364327
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00002515 -0.00031194 0.02470728 0.01070238 -0.26889991
|
||
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 0.00002515 -0.00031194 0.02470728 0.01070238 -0.26889991
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00013038 -0.00055595 0.05723279 0.02204862 -0.60369341
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.12193286
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11131392
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.76667187
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.70044275
|
||
5 -0.19797786 -0.48785793 0.50238650 0.00230564 0.00000000
|
||
6 0.48785793 -0.19797786 0.00230564 -0.50238650 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.54569928
|
||
8 0.71530277 1.76265226 -1.81155001 -0.00831389 0.00000000
|
||
9 -1.76265226 0.71530277 -0.00831389 1.81155001 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.96540241
|
||
11 -0.39415275 -0.97127296 1.06643184 0.00489426 0.00000000
|
||
12 0.97127296 -0.39415275 0.00489426 -1.06643184 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.24694426
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00087956
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00081724 0.00201384 0.00227690 0.00001045 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00087956
|
||
18 -0.00201384 0.00081724 0.00001045 -0.00227690 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01160608
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09506716
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00386646 -0.00952776 -0.01079650 -0.00004955 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09506716
|
||
24 0.00952776 -0.00386646 -0.00004955 0.01079650 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03419010
|
||
26 -0.28838938 -0.71065039 0.73006396 0.00335054 0.00000000
|
||
27 0.31781251 -0.12897165 0.00149841 -0.32649453 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.35365991
|
||
29 -0.12897165 -0.31781251 0.32649453 0.00149841 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.12935058 -0.31874627 0.32545162 0.00149362 0.00000000
|
||
32 0.71065039 -0.28838938 0.00335054 -0.73006396 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.35365991
|
||
34 0.31874627 -0.12935058 0.00149362 -0.32545162 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.78693506
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12193280
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11131386
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.76667155
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.70044268
|
||
40 -0.19797778 -0.48785771 -0.50238676 -0.00230564 0.00000000
|
||
41 0.48785771 -0.19797778 -0.00230564 0.50238676 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.54569933
|
||
43 0.71530246 1.76265149 1.81155094 0.00831390 0.00000000
|
||
44 -1.76265149 0.71530246 0.00831390 -1.81155094 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.96540261
|
||
46 -0.39415257 -0.97127249 -1.06643234 -0.00489426 0.00000000
|
||
47 0.97127249 -0.39415257 -0.00489426 1.06643234 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.24694436
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00087956
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00081724 -0.00201385 0.00227690 0.00001045 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00087956
|
||
53 0.00201385 -0.00081724 0.00001045 -0.00227690 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01160607
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09506711
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00386647 0.00952776 -0.01079649 -0.00004955 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09506711
|
||
59 -0.00952776 0.00386647 -0.00004955 0.01079649 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03419007
|
||
61 -0.28838926 -0.71065008 -0.73006433 -0.00335054 0.00000000
|
||
62 0.31781238 -0.12897160 -0.00149841 0.32649470 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.35365994
|
||
64 -0.12897160 -0.31781238 -0.32649470 -0.00149841 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.12935052 -0.31874613 -0.32545179 -0.00149362 0.00000000
|
||
67 0.71065008 -0.28838926 -0.00335054 0.73006433 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.35365994
|
||
69 0.31874613 -0.12935052 -0.00149362 0.32545179 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.78693514
|
||
11 12 13 14 15
|
||
1 2.02185862 2.06551193 0.00000000 0.00000000 -0.11491728
|
||
2 0.89962861 0.96046683 0.00000000 0.00000000 0.13578143
|
||
3 -4.69632462 -4.90104623 0.00000000 0.00000000 -0.05850272
|
||
4 0.42050555 0.65600489 0.00000000 0.00000000 0.29982013
|
||
5 0.00000000 0.00000000 1.31544691 0.81165084 0.00000000
|
||
6 0.00000000 0.00000000 -0.81165084 1.31544691 0.00000000
|
||
7 0.04961583 -0.06431484 0.00000000 0.00000000 1.55401778
|
||
8 0.00000000 0.00000000 -4.99112812 -3.07960233 0.00000000
|
||
9 0.00000000 0.00000000 3.07960233 -4.99112812 0.00000000
|
||
10 -0.16856145 0.22651675 0.00000000 0.00000000 -5.87359395
|
||
11 0.00000000 0.00000000 0.91873732 0.56687497 0.00000000
|
||
12 0.00000000 0.00000000 -0.56687497 0.91873732 0.00000000
|
||
13 0.08757707 -0.03956001 0.00000000 0.00000000 1.27928499
|
||
14 0.03737246 0.04775547 0.00000000 0.00000000 -0.03369928
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01443064 -0.00890392 0.00000000
|
||
17 0.03737246 0.04775547 0.00000000 0.00000000 -0.03369928
|
||
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23 0.20438187 0.00000000 0.00000000 0.00162356 0.36489775
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27 0.00000000 0.01567311 -0.00259471 0.00000000 0.00000000
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28 0.04871006 0.00000000 0.00000000 0.00000011 0.00002393
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29 0.00000000 0.00259471 0.01567311 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00002763 -0.00000012
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31 0.00000000 0.00280196 0.01692498 0.00000000 0.00000000
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32 0.00000000 0.03504614 -0.00580194 0.00000000 0.00000000
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33 0.04871006 0.00000000 0.00000000 -0.00000011 -0.00002393
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34 0.00000000 0.01692498 -0.00280196 0.00000000 0.00000000
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35 0.11262879 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.67295917 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 -0.01684482 -0.10174969 0.00000000 0.00000000
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44 0.00000000 -0.10174969 0.01684482 0.00000000 0.00000000
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45 0.28628105 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00423854 0.02560255 0.00000000 0.00000000
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47 0.00000000 0.02560255 -0.00423854 0.00000000 0.00000000
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48 -0.06650103 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.42316484 0.00000000 0.00000000 0.00333410 0.74934445
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50 0.00000000 0.00000000 0.00000000 0.86526844 -0.00384989
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51 0.00000000 -0.14117806 -0.85277404 0.00000000 0.00000000
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52 -0.42316484 0.00000000 0.00000000 -0.00333410 -0.74934445
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53 0.00000000 -0.85277404 0.14117806 0.00000000 0.00000000
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54 0.86993709 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.20438179 0.00000000 0.00000000 -0.00162351 -0.36488677
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56 0.00000000 0.00000000 0.00000000 -0.42133495 0.00187467
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57 0.00000000 0.06836285 0.41293994 0.00000000 0.00000000
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58 0.20438179 0.00000000 0.00000000 0.00162351 0.36488677
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59 0.00000000 0.41293994 -0.06836285 0.00000000 0.00000000
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60 -0.41618565 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00580195 0.03504619 0.00000000 0.00000000
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62 0.00000000 0.01567313 -0.00259471 0.00000000 0.00000000
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63 -0.04871010 0.00000000 0.00000000 -0.00000011 -0.00002393
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64 0.00000000 0.00259471 0.01567313 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00002763 0.00000012
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66 0.00000000 0.00280196 0.01692500 0.00000000 0.00000000
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67 0.00000000 0.03504619 -0.00580195 0.00000000 0.00000000
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68 -0.04871010 0.00000000 0.00000000 0.00000011 0.00002393
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69 0.00000000 0.01692500 -0.00280196 0.00000000 0.00000000
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70 -0.11262887 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 -0.90042110
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.36228913
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.41215866
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.20262653
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5 0.00000000 0.00000000 0.00079337 0.05156395 0.00000000
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6 0.00000000 0.00000000 -0.05156395 0.00079337 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.30612150
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8 0.00000000 0.00000000 -0.00193514 -0.12577252 0.00000000
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9 0.00000000 0.00000000 0.12577252 -0.00193514 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.85014976
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11 0.00000000 0.00000000 0.00048963 0.03182284 0.00000000
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12 0.00000000 0.00000000 -0.03182284 0.00048963 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.23885576
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14 -0.00535542 0.74944945 0.00000000 0.00000000 -0.44353158
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15 -0.86538969 -0.00618391 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.01332839 -0.86626470 0.00000000
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17 0.00535542 -0.74944945 0.00000000 0.00000000 -0.44353158
|
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18 0.00000000 0.00000000 0.86626470 -0.01332839 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.86418975
|
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20 0.00261036 -0.36529977 0.00000000 0.00000000 0.22600011
|
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21 0.42181185 0.00301418 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00654823 0.42559521 0.00000000
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23 -0.00261036 0.36529977 0.00000000 0.00000000 0.22600011
|
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24 0.00000000 0.00000000 -0.42559521 0.00654823 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.46253538
|
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26 0.00000000 0.00000000 0.00066322 0.04310548 0.00000000
|
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27 0.00000000 0.00000000 -0.01927736 0.00029660 0.00000000
|
||
28 0.00000124 -0.00017356 0.00000000 0.00000000 -0.12947232
|
||
29 0.00000000 0.00000000 0.00029660 0.01927736 0.00000000
|
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30 0.00020041 0.00000143 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00033615 0.02184782 0.00000000
|
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32 0.00000000 0.00000000 -0.04310548 0.00066322 0.00000000
|
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33 -0.00000124 0.00017356 0.00000000 0.00000000 -0.12947232
|
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34 0.00000000 0.00000000 -0.02184782 0.00033615 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.33113546
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.90042081
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.36228901
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.41215854
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.20262643
|
||
40 0.00000000 0.00000000 -0.00079336 -0.05156388 0.00000000
|
||
41 0.00000000 0.00000000 0.05156388 -0.00079336 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.30612150
|
||
43 0.00000000 0.00000000 0.00193514 0.12577240 0.00000000
|
||
44 0.00000000 0.00000000 -0.12577240 0.00193514 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.85014979
|
||
46 0.00000000 0.00000000 -0.00048963 -0.03182279 0.00000000
|
||
47 0.00000000 0.00000000 0.03182279 -0.00048963 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.23885574
|
||
49 0.00535558 -0.74947198 0.00000000 0.00000000 0.44353173
|
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50 0.86541570 0.00618409 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.01332842 -0.86626653 0.00000000
|
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52 -0.00535558 0.74947198 0.00000000 0.00000000 0.44353173
|
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53 0.00000000 0.00000000 0.86626653 -0.01332842 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.86419006
|
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55 -0.00261044 0.36531075 0.00000000 0.00000000 -0.22600019
|
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56 -0.42182451 -0.00301428 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 0.00654824 0.42559610 0.00000000
|
||
58 0.00261044 -0.36531075 0.00000000 0.00000000 -0.22600019
|
||
59 0.00000000 0.00000000 -0.42559610 0.00654824 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.46253553
|
||
61 0.00000000 0.00000000 -0.00066322 -0.04310545 0.00000000
|
||
62 0.00000000 0.00000000 0.01927734 -0.00029660 0.00000000
|
||
63 0.00000124 -0.00017356 0.00000000 0.00000000 -0.12947233
|
||
64 0.00000000 0.00000000 -0.00029660 -0.01927734 0.00000000
|
||
65 0.00020041 0.00000143 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 -0.00033615 -0.02184781 0.00000000
|
||
67 0.00000000 0.00000000 0.04310545 -0.00066322 0.00000000
|
||
68 -0.00000124 0.00017356 0.00000000 0.00000000 -0.12947233
|
||
69 0.00000000 0.00000000 0.02184781 -0.00033615 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.33113550
|
||
61 62 63 64 65
|
||
1 -10.15033521 10.12538462 0.00000000 0.00000000 0.00000000
|
||
2 2.30684344 -2.22751429 0.00000000 0.00000000 0.00000000
|
||
3 6.66914901 -6.80496717 0.00000000 0.00000000 0.00000000
|
||
4 2.71655082 -2.64756480 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.90840505 -0.27129737 0.97588289
|
||
6 0.00000000 0.00000000 0.27129737 -0.90840505 0.25431122
|
||
7 -0.24646687 -0.28426854 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.07187704 1.81338077 -6.33763491
|
||
9 0.00000000 0.00000000 -1.81338077 6.07187704 -1.65156256
|
||
10 1.64429649 1.74284789 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.43628623 -0.13029794 0.48710449
|
||
12 0.00000000 0.00000000 0.13029794 -0.43628623 0.12693750
|
||
13 -0.12710762 -0.17919417 0.00000000 0.00000000 0.00000000
|
||
14 0.38872634 -0.44569205 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01351066 -0.00403499 -0.01609065
|
||
17 0.38872634 -0.44569205 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00403499 -0.01351066 -0.00419316
|
||
19 0.43593623 -0.34219437 0.00000000 0.00000000 0.00000000
|
||
20 -0.64128265 0.71980813 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01186880 0.00354465 0.01408833
|
||
23 -0.64128265 0.71980813 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00354465 0.01186880 0.00367136
|
||
25 -0.68246290 0.62665461 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -3.41706163 -1.02051372 3.53522867
|
||
27 0.00000000 0.00000000 0.45638761 -1.52815642 0.41200294
|
||
28 -0.40565349 -0.41209350 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.52815642 -0.45638761 1.58100232
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.52363785 -0.45503813 1.58614218
|
||
32 0.00000000 0.00000000 1.02051372 -3.41706163 0.92126659
|
||
33 -0.40565349 -0.41209350 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.45503813 -1.52363785 0.41334237
|
||
35 -0.92666759 -0.96217325 0.00000000 0.00000000 0.00000000
|
||
36 -10.15030900 -10.12540962 0.00000000 0.00000000 0.00000000
|
||
37 2.30683769 2.22751999 0.00000000 0.00000000 0.00000000
|
||
38 6.66913136 6.80498359 0.00000000 0.00000000 0.00000000
|
||
39 2.71654401 2.64757149 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.90840211 -0.27129649 -0.97588567
|
||
41 0.00000000 0.00000000 0.27129649 -0.90840211 -0.25431194
|
||
42 0.24646722 -0.28426771 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.07185794 1.81337506 6.33765354
|
||
44 0.00000000 0.00000000 -1.81337506 6.07185794 1.65156741
|
||
45 -1.64429860 1.74284249 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.43628477 -0.13029750 -0.48710582
|
||
47 0.00000000 0.00000000 0.13029750 -0.43628477 -0.12693785
|
||
48 0.12710786 -0.17919376 0.00000000 0.00000000 0.00000000
|
||
49 0.38872519 0.44569300 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01351072 0.00403501 -0.01609061
|
||
52 0.38872519 0.44569300 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00403501 0.01351072 -0.00419315
|
||
54 0.43593531 0.34219543 0.00000000 0.00000000 0.00000000
|
||
55 -0.64128080 -0.71980971 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01186885 -0.00354466 0.01408829
|
||
58 -0.64128080 -0.71980971 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00354466 -0.01186885 0.00367135
|
||
60 -0.68246125 -0.62665629 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -3.41705098 -1.02051054 -3.53523915
|
||
62 0.00000000 0.00000000 0.45638619 -1.52815165 -0.41200417
|
||
63 0.40565397 -0.41209217 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.52815165 -0.45638619 -1.58100701
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.52363308 -0.45503670 -1.58614685
|
||
67 0.00000000 0.00000000 1.02051054 -3.41705098 -0.92126932
|
||
68 0.40565397 -0.41209217 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.45503670 -1.52363308 -0.41334359
|
||
70 0.92666876 -0.96217022 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.45063444 -2.44385461 -54.28008937 -54.45204314
|
||
2 0.00000000 0.49131345 0.49927904 26.35444582 26.29636032
|
||
3 0.00000000 1.72475951 1.60917852 31.88303640 32.32345943
|
||
4 0.00000000 0.52203103 0.64689302 15.33547019 15.17619840
|
||
5 -0.25431122 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.97588289 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.09868228 1.03376901 0.06611986 -0.04323614
|
||
8 1.65156256 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.33763491 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.77301309 -6.52231460 -0.24935769 0.16570265
|
||
11 -0.12693750 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.48710449 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.62274454 0.47418293 -0.00022239 0.00372468
|
||
14 0.00000000 0.08809619 0.10937578 -3.52987893 -3.50473610
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00419316 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.08809619 0.10937578 -3.52987893 -3.50473610
|
||
18 -0.01609065 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.17435164 0.15718448 -3.48921794 -3.55047128
|
||
20 0.00000000 -0.14573525 -0.14574525 -3.23683179 -3.36287314
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00367136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.14573525 -0.14574525 -3.23683179 -3.36287314
|
||
24 0.01408833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.23014065 -0.19733777 -3.31156223 -3.28207214
|
||
26 -0.92126659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.58100232 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.65488464 1.63137844 0.06792741 -0.05145451
|
||
29 -0.41200294 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.41334237 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.53522867 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.65488464 1.63137844 0.06792741 -0.05145451
|
||
34 1.58614218 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.72996576 3.61894026 0.11665959 -0.07654246
|
||
36 0.00000000 2.45064572 -2.44384869 -54.28004904 54.45208333
|
||
37 0.00000000 -0.49131582 0.49927792 26.35442635 -26.29637984
|
||
38 0.00000000 -1.72476693 1.60917429 31.88301246 -32.32348304
|
||
39 0.00000000 -0.52203403 0.64689185 15.33545895 -15.17620976
|
||
40 0.25431194 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.97588567 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.09867901 -1.03377261 -0.06611989 -0.04323609
|
||
43 -1.65156741 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.33765354 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.77299252 6.52233683 0.24935780 0.16570248
|
||
46 0.12693785 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.48710582 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.62274305 -0.47418498 0.00022239 0.00372468
|
||
49 0.00000000 -0.08809668 0.10937557 -3.52987633 3.50473871
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00419315 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.08809668 0.10937557 -3.52987633 3.50473871
|
||
53 -0.01609061 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.17435230 0.15718399 -3.48921531 3.55047387
|
||
55 0.00000000 0.14573593 -0.14574493 -3.23682930 3.36287554
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00367135 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.14573593 -0.14574493 -3.23682930 3.36287554
|
||
59 0.01408829 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.23014151 -0.19733716 -3.31155980 3.28207459
|
||
61 0.92126932 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.58100701 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.65487949 -1.63138386 -0.06792745 -0.05145447
|
||
64 0.41200417 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.41334359 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.53523915 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.65487949 -1.63138386 -0.06792745 -0.05145447
|
||
69 -1.58614685 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.72995435 -3.61895251 -0.11665964 -0.07654238
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
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56 0.41972510 0.00510630 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.02553509 0.42277997 0.00000000
|
||
58 -0.00442219 0.36349260 0.00000000 0.00000000 0.22598831
|
||
59 0.00000000 0.00000000 -0.42277997 -0.02553509 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.45939095
|
||
61 0.00000000 0.00000000 0.00262851 -0.04351983 0.00000000
|
||
62 0.00000000 0.00000000 0.01946266 0.00117551 0.00000000
|
||
63 -0.00000223 0.00018304 0.00000000 0.00000000 0.13012543
|
||
64 0.00000000 0.00000000 0.00117551 -0.01946266 0.00000000
|
||
65 -0.00021135 -0.00000257 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00132949 -0.02201219 0.00000000
|
||
67 0.00000000 0.00000000 0.04351983 0.00262851 0.00000000
|
||
68 0.00000223 -0.00018304 0.00000000 0.00000000 0.13012543
|
||
69 0.00000000 0.00000000 0.02201219 0.00132949 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.33223390
|
||
61 62 63 64 65
|
||
1 -10.03389531 -9.94898193 0.00000000 0.00000000 0.00000000
|
||
2 2.27795842 2.18734574 0.00000000 0.00000000 0.00000000
|
||
3 6.57870817 6.66683650 0.00000000 0.00000000 0.00000000
|
||
4 2.68808629 2.61141698 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.89935599 0.25696115 -0.96414403
|
||
6 0.00000000 0.00000000 -0.25696115 0.89935599 -0.24714930
|
||
7 -0.28426762 0.34562395 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -6.05670632 -1.73050300 6.30605962
|
||
9 0.00000000 0.00000000 1.73050300 -6.05670632 1.61649938
|
||
10 1.89487272 -2.13553812 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.43461948 0.12417811 -0.48402345
|
||
12 0.00000000 0.00000000 -0.12417811 0.43461948 -0.12407488
|
||
13 -0.14510064 0.21467979 0.00000000 0.00000000 0.00000000
|
||
14 0.38529861 0.43994019 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01346072 0.00384595 0.01595999
|
||
17 0.38529861 0.43994019 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00384595 0.01346072 0.00409119
|
||
19 0.42958415 0.33324007 0.00000000 0.00000000 0.00000000
|
||
20 -0.62850516 -0.70228726 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.01180293 -0.00337230 -0.01395742
|
||
23 -0.62850516 -0.70228726 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00337230 -0.01180293 -0.00357785
|
||
25 -0.66686315 -0.60569779 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 3.41060105 0.97446616 -3.51979458
|
||
27 0.00000000 0.00000000 -0.43579452 1.52526716 -0.40350580
|
||
28 -0.46868882 0.50863574 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.52526716 0.43579452 -1.57409999
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.52078075 0.43451267 -1.57918993
|
||
32 0.00000000 0.00000000 -0.97446616 3.41060105 -0.90226641
|
||
33 -0.46868882 0.50863574 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.43451267 1.52078075 -0.40481056
|
||
35 -1.06612283 1.17915073 0.00000000 0.00000000 0.00000000
|
||
36 -10.03386649 9.94900856 0.00000000 0.00000000 0.00000000
|
||
37 2.27795210 -2.18735181 0.00000000 0.00000000 0.00000000
|
||
38 6.57868881 -6.66685396 0.00000000 0.00000000 0.00000000
|
||
39 2.68807879 -2.61142412 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.89935275 0.25696023 0.96414709
|
||
41 0.00000000 0.00000000 -0.25696023 0.89935275 0.24715008
|
||
42 0.28426802 0.34562287 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -6.05668513 -1.73049695 -6.30608023
|
||
44 0.00000000 0.00000000 1.73049695 -6.05668513 -1.61650467
|
||
45 -1.89487511 -2.13553105 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.43461785 0.12417764 0.48402493
|
||
47 0.00000000 0.00000000 -0.12417764 0.43461785 0.12407526
|
||
48 0.14510091 0.21467925 0.00000000 0.00000000 0.00000000
|
||
49 0.38529734 -0.43994120 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01346078 -0.00384597 0.01595994
|
||
52 0.38529734 -0.43994120 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00384597 -0.01346078 0.00409118
|
||
54 0.42958314 -0.33324119 0.00000000 0.00000000 0.00000000
|
||
55 -0.62850313 0.70228893 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.01180298 0.00337231 -0.01395737
|
||
58 -0.62850313 0.70228893 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00337231 0.01180298 -0.00357784
|
||
60 -0.66686135 0.60569955 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 3.41058923 0.97446278 3.51980619
|
||
62 0.00000000 0.00000000 -0.43579301 1.52526187 0.40350714
|
||
63 0.46868936 0.50863399 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 1.52526187 0.43579301 1.57410518
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.52077544 0.43451116 1.57919511
|
||
67 0.00000000 0.00000000 -0.97446278 3.41058923 0.90226938
|
||
68 0.46868936 0.50863399 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.43451116 1.52077544 0.40481189
|
||
70 1.06612415 1.17914677 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 3.05507512 2.84836476 -54.28192172 -54.45393318
|
||
2 0.00000000 -0.62296768 -0.58976209 26.35464966 26.29658584
|
||
3 0.00000000 -2.12571379 -1.87099094 31.88343770 32.32387244
|
||
4 0.00000000 -0.68212750 -0.75590309 15.33610598 15.17688276
|
||
5 -0.24714930 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.96414403 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.06601048 -1.01015447 0.06613374 -0.04317661
|
||
8 1.61649938 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.30605962 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.61450851 6.41242083 -0.24945008 0.16552399
|
||
11 -0.12407488 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.48402345 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.60614872 -0.46529548 -0.00020876 0.00376785
|
||
14 0.00000000 -0.11537265 -0.12542622 -3.52978914 -3.50462668
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00409119 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.11537265 -0.12542622 -3.52978914 -3.50462668
|
||
18 -0.01595999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.19475848 -0.17461509 -3.48910717 -3.55038905
|
||
20 0.00000000 0.18699015 0.16968202 -3.23660164 -3.36264840
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00357785 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.18699015 0.16968202 -3.23660164 -3.36264840
|
||
24 0.01395742 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.26496907 0.22237626 -3.31133603 -3.28183747
|
||
26 -0.90226641 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.57409999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.61802526 -1.60504728 0.06794986 -0.05142196
|
||
29 -0.40350580 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.40481056 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.51979458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.61802526 -1.60504728 0.06794986 -0.05142196
|
||
34 1.57918993 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.64480999 -3.55958406 0.11670572 -0.07646867
|
||
36 0.00000000 -3.05508983 2.84835755 -54.28188040 54.45397436
|
||
37 0.00000000 0.62297081 -0.58976069 26.35462970 -26.29660583
|
||
38 0.00000000 2.12572343 -1.87098585 31.88341317 -32.32389663
|
||
39 0.00000000 0.68213142 -0.75590160 15.33609446 -15.17689440
|
||
40 0.24715008 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.96414709 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.06600726 1.01015810 -0.06613377 -0.04317656
|
||
43 -1.61650467 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.30608023 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.61448814 -6.41244344 0.24945019 0.16552381
|
||
46 0.12407526 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.48402493 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.60614725 0.46529755 0.00020876 0.00376785
|
||
49 0.00000000 0.11537328 -0.12542595 -3.52978648 3.50462936
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00409118 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.11537328 -0.12542595 -3.52978648 3.50462936
|
||
53 -0.01595994 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.19475928 -0.17461455 -3.48910447 3.55039170
|
||
55 0.00000000 -0.18699104 0.16968160 -3.23659908 3.36265086
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00357784 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.18699104 0.16968160 -3.23659908 3.36265086
|
||
59 0.01395737 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.26497015 0.22237557 -3.31133354 3.28183998
|
||
61 0.90226938 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.57410518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.61802016 1.60505281 -0.06794990 -0.05142191
|
||
64 0.40350714 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.40481189 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.51980619 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.61802016 1.60505281 -0.06794990 -0.05142191
|
||
69 -1.57919511 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.64479869 3.55959652 -0.11670578 -0.07646859
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52200376
|
||
2 -0.47866156
|
||
3 0.24345521
|
||
4 0.25902478
|
||
5 0.39682812
|
||
6 0.44493020
|
||
7 0.44493020
|
||
8 0.51320510
|
||
9 0.51320510
|
||
10 0.68936262
|
||
11 1.07617849
|
||
12 1.17060336
|
||
13 1.79113783
|
||
14 1.79113783
|
||
15 1.84148299
|
||
16 1.85090030
|
||
17 1.85383116
|
||
18 1.85383116
|
||
19 2.05205342
|
||
20 2.05533034
|
||
21 2.05533034
|
||
22 2.06696271
|
||
23 2.06696271
|
||
24 2.07007692
|
||
25 2.07007692
|
||
26 2.10075881
|
||
27 2.10075881
|
||
28 2.36667875
|
||
29 3.06005653
|
||
30 3.09475222
|
||
31 4.41392625
|
||
32 4.41392625
|
||
33 4.45824739
|
||
34 4.45824739
|
||
35 4.51358614
|
||
36 4.54000256
|
||
37 6.05585877
|
||
38 6.05585877
|
||
39 6.05590760
|
||
40 6.05590760
|
||
41 6.05603674
|
||
42 6.05603674
|
||
43 6.05603816
|
||
44 6.05603816
|
||
45 6.05615991
|
||
46 6.05615991
|
||
47 6.05684362
|
||
48 6.05684362
|
||
49 6.06212263
|
||
50 6.07510099
|
||
51 8.08950564
|
||
52 8.11046820
|
||
53 8.11046820
|
||
54 8.12141180
|
||
55 8.12141180
|
||
56 8.12331757
|
||
57 8.12331757
|
||
58 8.13792513
|
||
59 8.13792513
|
||
60 8.25256681
|
||
61 9.63653475
|
||
62 9.65896965
|
||
63 9.69485204
|
||
64 9.69485204
|
||
65 9.71376464
|
||
66 9.71376464
|
||
67 9.74973327
|
||
68 9.76528588
|
||
69 22.50491579
|
||
70 22.57540463
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02426697
|
||
2 0.08243055
|
||
3 0.35317916
|
||
4 0.36327843
|
||
5 0.47597607
|
||
6 0.51053181
|
||
7 0.51053181
|
||
8 0.58106358
|
||
9 0.58106358
|
||
10 0.75552441
|
||
11 1.17604739
|
||
12 1.26393704
|
||
13 1.86176398
|
||
14 1.86176398
|
||
15 1.90298668
|
||
16 1.91959869
|
||
17 1.92104135
|
||
18 1.92104135
|
||
19 2.10102127
|
||
20 2.10102127
|
||
21 2.10148194
|
||
22 2.11199949
|
||
23 2.11199949
|
||
24 2.11506301
|
||
25 2.11506301
|
||
26 2.14617446
|
||
27 2.14617446
|
||
28 2.41386292
|
||
29 3.13680655
|
||
30 3.16871895
|
||
31 4.46285155
|
||
32 4.46285155
|
||
33 4.50630832
|
||
34 4.50630832
|
||
35 4.56070836
|
||
36 4.58705390
|
||
37 6.08776069
|
||
38 6.08776069
|
||
39 6.08779858
|
||
40 6.08779858
|
||
41 6.08793847
|
||
42 6.08793847
|
||
43 6.08793967
|
||
44 6.08793967
|
||
45 6.08809254
|
||
46 6.08809254
|
||
47 6.08871065
|
||
48 6.08871065
|
||
49 6.09407866
|
||
50 6.10686787
|
||
51 8.13432374
|
||
52 8.15506193
|
||
53 8.15506193
|
||
54 8.16588650
|
||
55 8.16588650
|
||
56 8.16777041
|
||
57 8.16777041
|
||
58 8.18225509
|
||
59 8.18225509
|
||
60 8.29619585
|
||
61 9.69755023
|
||
62 9.71968185
|
||
63 9.73831392
|
||
64 9.73831392
|
||
65 9.75699802
|
||
66 9.75699802
|
||
67 9.79392846
|
||
68 9.80938623
|
||
69 22.51709315
|
||
70 22.58763668
|
||
|
||
Total CPU time for UHF = 1.331 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.022 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 | 0.740517 | 20.150502 |
|
||
| 2 | 0.749125 | 20.384720 |
|
||
| 3 | 0.801472 | 21.809158 |
|
||
| 4 | 0.807793 | 21.981173 |
|
||
| 5 | 0.903331 | 24.580901 |
|
||
| 6 | 0.944525 | 25.701828 |
|
||
| 7 | 0.944525 | 25.701828 |
|
||
| 8 | 0.956626 | 26.031129 |
|
||
| 9 | 0.977723 | 26.605203 |
|
||
| 10 | 0.977723 | 26.605203 |
|
||
| 11 | 1.051669 | 28.617376 |
|
||
| 12 | 1.051669 | 28.617376 |
|
||
| 13 | 1.071530 | 29.157805 |
|
||
| 14 | 1.071530 | 29.157805 |
|
||
| 15 | 1.207508 | 32.857975 |
|
||
| 16 | 1.241767 | 33.790189 |
|
||
| 17 | 1.587272 | 43.191862 |
|
||
| 18 | 1.616613 | 43.990279 |
|
||
| 19 | 1.709160 | 46.508619 |
|
||
| 20 | 1.738880 | 47.317341 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.204446 0.660338| 0.060968 -0.779748| 0.963366 0.981948| -14.145711 -0.105333|
|
||
| 2| -13.025045 2.243049| 0.009547 -0.824783| 0.964287 0.980655| -13.015838 1.434221|
|
||
| 3| 6.624754 9.610494| -0.164160 -0.909982| 0.993797 0.972098| 6.461612 8.725903|
|
||
| 4| 7.048423 9.885310| -0.135847 -0.992503| 0.994891 0.969346| 6.913270 8.923231|
|
||
| 5| 10.798243 12.951969| -0.336826 -0.704969| 0.988621 0.974545| 10.465250 12.264944|
|
||
| 6| 12.107167 13.892278| -0.289397 -0.563050| 0.990527 0.979569| 11.820512 13.340732|
|
||
| 7| 12.107167 13.892278| -0.289397 -0.563050| 0.990527 0.979569| 11.820512 13.340732|
|
||
| 8| 13.965022 15.811545| -0.326326 -0.628529| 0.989381 0.975442| 13.642162 15.198452|
|
||
| 9| 13.965022 15.811545| -0.326326 -0.628529| 0.989381 0.975442| 13.642162 15.198452|
|
||
| 10| 18.758512 20.558866| -0.439748 -0.818559| 0.984299 0.941852| 18.325669 19.787905|
|
||
| 11| 29.284308 32.001879| 0.560057 4.029058| 0.218402 0.046325| 29.406626 32.188528|
|
||
| 12| 31.853740 34.393479| -0.648039 -0.610864| 0.784695 0.327489| 31.345227 34.193427|
|
||
| 13| 48.739343 50.661178| -0.743165 -0.926472| 0.896564 0.895429| 48.073047 49.831588|
|
||
| 14| 48.739343 50.661178| -0.743165 -0.926472| 0.896564 0.895429| 48.073047 49.831588|
|
||
| 15| 50.109305 51.782905| -0.904629 -1.064343| 0.795513 0.761935| 49.389660 50.971945|
|
||
| 16| 50.365563 52.234941| -0.732507 -0.987610| 0.639031 0.664720| 49.897468 51.578456|
|
||
| 17| 50.445315 52.274198| -0.893851 -1.084584| 0.934443 0.918743| 49.610063 51.277743|
|
||
| 18| 50.445315 52.274198| -0.893851 -1.084584| 0.934443 0.918743| 49.610063 51.277743|
|
||
| 19| 55.839218 57.171701| -0.452854 -0.629459| 0.770726 0.905565| 55.490191 56.601685|
|
||
| 20| 55.928387 57.171701| -0.579647 -0.629459| 0.777309 0.905565| 55.477823 56.601685|
|
||
| 21| 55.928387 57.184236| -0.579647 -0.619948| 0.777309 0.599870| 55.477823 56.812348|
|
||
| 22| 56.244920 57.470433| -0.572123 -0.672418| 0.954752 0.949909| 55.698684 56.831697|
|
||
| 23| 56.244920 57.470433| -0.572123 -0.672418| 0.954752 0.949909| 55.698684 56.831697|
|
||
| 24| 56.329662 57.553796| -0.567189 -0.666973| 0.953925 0.948985| 55.788607 56.920848|
|
||
| 25| 56.329662 57.553796| -0.567189 -0.666973| 0.953925 0.948985| 55.788607 56.920848|
|
||
| 26| 57.164559 58.400382| -0.582098 -0.682896| 0.926818 0.925567| 56.625060 57.768316|
|
||
| 27| 57.164559 58.400382| -0.582098 -0.682896| 0.926818 0.925567| 56.625060 57.768316|
|
||
| 28| 64.400609 65.684556| -1.839848 -1.786522| 0.341271 0.350847| 63.772722 65.057760|
|
||
| 29| 83.268380 85.356854| 1.941305 0.818509| 0.089303 0.089275| 83.441743 85.429926|
|
||
| 30| 84.212497 86.225234| 0.465185 0.559966| 0.218770 0.211234| 84.314266 86.343518|
|
||
| 31| 120.109051 121.440376| -0.599908 -0.750221| 0.777103 0.823639| 119.642860 120.822465|
|
||
| 32| 120.109051 121.440376| -0.599908 -0.750221| 0.777103 0.823639| 119.642860 120.822465|
|
||
| 33| 121.315091 122.622895| -0.700943 -0.802161| 0.652671 0.748285| 120.857605 122.022650|
|
||
| 34| 121.315091 122.622895| -0.700943 -0.802161| 0.652671 0.748285| 120.857605 122.022650|
|
||
| 35| 122.820935 124.103196| -0.528991 -0.545513| 0.878566 0.827342| 122.356182 123.651870|
|
||
| 36| 123.539762 124.820094| -0.587175 -0.635052| 0.917430 0.900112| 123.001071 124.248476|
|
||
| 37| 164.788311 165.656406| -0.770868 -0.809522| 0.959670 0.957502| 164.048532 164.881287|
|
||
| 38| 164.788311 165.656406| -0.770868 -0.809522| 0.959670 0.957502| 164.048532 164.881287|
|
||
| 39| 164.789639 165.657437| -0.771159 -0.809787| 0.959667 0.957503| 164.049584 164.882064|
|
||
| 40| 164.789639 165.657437| -0.771159 -0.809787| 0.959667 0.957503| 164.049584 164.882064|
|
||
| 41| 164.793154 165.661244| -0.771916 -0.810809| 0.960018 0.957864| 164.052100 164.884600|
|
||
| 42| 164.793154 165.661244| -0.771916 -0.810809| 0.960018 0.957864| 164.052100 164.884600|
|
||
| 43| 164.793192 165.661277| -0.771908 -0.810799| 0.960017 0.957863| 164.052147 164.884642|
|
||
| 44| 164.793192 165.661277| -0.771908 -0.810799| 0.960017 0.957863| 164.052147 164.884642|
|
||
| 45| 164.796505 165.665436| -0.761837 -0.804851| 0.910181 0.922498| 164.103095 164.922962|
|
||
| 46| 164.796505 165.665436| -0.761837 -0.804851| 0.910181 0.922498| 164.103095 164.922962|
|
||
| 47| 164.815110 165.682256| -0.761126 -0.798271| 0.957552 0.955362| 164.086292 164.919618|
|
||
| 48| 164.815110 165.682256| -0.761126 -0.798271| 0.957552 0.955362| 164.086292 164.919618|
|
||
| 49| 164.958759 165.828327| -0.752123 -0.780840| 0.945591 0.938226| 164.247558 165.095723|
|
||
| 50| 165.311918 166.176339| -0.769167 -0.802056| 0.951070 0.948215| 164.580386 165.415817|
|
||
| 51| 220.126661 221.346223| -1.957372 -2.042737| 0.870360 0.860920| 218.423043 219.587591|
|
||
| 52| 220.697081 221.910538| -2.119411 -2.216954| 0.845530 0.856414| 218.905056 220.011907|
|
||
| 53| 220.697081 221.910538| -2.119411 -2.216954| 0.845530 0.856414| 218.905056 220.011907|
|
||
| 54| 220.994872 222.205090| -2.216373 -2.311905| 0.867581 0.860772| 219.071988 220.215067|
|
||
| 55| 220.994872 222.205090| -2.216373 -2.311905| 0.867581 0.860772| 219.071988 220.215067|
|
||
| 56| 221.046730 222.256354| -2.223340 -2.319190| 0.866716 0.859842| 219.119727 220.262216|
|
||
| 57| 221.046730 222.256354| -2.223340 -2.319190| 0.866716 0.859842| 219.119727 220.262216|
|
||
| 58| 221.444222 222.650502| -2.212138 -2.306594| 0.860203 0.850783| 219.541333 220.688090|
|
||
| 59| 221.444222 222.650502| -2.212138 -2.306594| 0.860203 0.850783| 219.541333 220.688090|
|
||
| 60| 224.563781 225.750988| -2.635808 -2.761712| 0.762298 0.738958| 222.554510 223.710198|
|
||
| 61| 262.223467 263.883783| -2.159506 -2.564203| 0.301100 0.667868| 261.573240 262.171234|
|
||
| 62| 262.833952 264.486015| -2.866310 -3.172997| 0.609245 0.372576| 261.087668 263.303833|
|
||
| 63| 263.810361 264.993019| -1.690334 -1.751430| 0.908210 0.914590| 262.275184 263.391179|
|
||
| 64| 263.810361 264.993019| -1.690334 -1.751430| 0.908210 0.914590| 262.275184 263.391179|
|
||
| 65| 264.324999 265.501440| -1.707706 -1.760730| 0.864441 0.846942| 262.848788 264.010204|
|
||
| 66| 264.324999 265.501440| -1.707706 -1.760730| 0.864441 0.846942| 262.848788 264.010204|
|
||
| 67| 265.303756 266.506368| -1.762883 -1.883417| 0.890558 0.897820| 263.733806 264.815398|
|
||
| 68| 265.726964 266.926995| -1.805776 -1.904702| 0.885678 0.863449| 264.127627 265.282382|
|
||
| 69| 612.389951 612.721314| -0.972139 -0.976017| 0.966328 0.966072| 611.450545 611.778411|
|
||
| 70| 614.308050 614.640901| -1.044910 -1.049415| 0.961192 0.960875| 613.303691 613.632544|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.105333 eV
|
||
UG0W0 HOMO-LUMO gap : -0.105333 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.026682 au
|
||
RPA@UG0W0 correlation energy: -0.028482 au
|
||
GM@UG0W0 total energy : -1.052724 au
|
||
GM@UG0W0 correlation energy: -0.054524 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.019182 | 0.521974 |
|
||
| 2 | 0.024321 | 0.661803 |
|
||
| 3 | 0.325228 | 8.849907 |
|
||
| 4 | 0.331801 | 9.028773 |
|
||
| 5 | 0.455761 | 12.401900 |
|
||
| 6 | 0.457484 | 12.448772 |
|
||
| 7 | 0.585255 | 15.925587 |
|
||
| 8 | 0.587763 | 15.993848 |
|
||
| 9 | 0.587763 | 15.993848 |
|
||
| 10 | 0.597912 | 16.270017 |
|
||
| 11 | 0.597912 | 16.270017 |
|
||
| 12 | 0.614086 | 16.710121 |
|
||
| 13 | 0.648148 | 17.637002 |
|
||
| 14 | 0.651089 | 17.717031 |
|
||
| 15 | 0.834072 | 22.696265 |
|
||
| 16 | 0.834072 | 22.696265 |
|
||
| 17 | 0.846058 | 23.022417 |
|
||
| 18 | 0.846058 | 23.022417 |
|
||
| 19 | 0.925753 | 25.191016 |
|
||
| 20 | 0.960422 | 26.134409 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.521974 eV f = 0.0000 <S**2> = 0.0045
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.540816
|
||
1A -> 4B = 0.260601
|
||
2A -> 1B = -0.742106
|
||
2A -> 3B = -0.277723
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.661803 eV f = 0.0000 <S**2> = 1.9966
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.657618
|
||
1A -> 3B = -0.260012
|
||
2A -> 2B = 0.635505
|
||
2A -> 4B = 0.291236
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.849907 eV f = 0.0000 <S**2> = 0.1987
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.710218
|
||
1A -> 5B = -0.159970
|
||
2A -> 2B = -0.678161
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.028773 eV f = 0.0000 <S**2> = 0.2240
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.715786
|
||
1A -> 4B = -0.175704
|
||
2A -> 1B = -0.642963
|
||
2A -> 3B = 0.103449
|
||
2A -> 5B = -0.173772
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.401900 eV f = 0.0000 <S**2> = 1.0025
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.236437
|
||
1A -> 3B = 0.585733
|
||
2A -> 2B = 0.324144
|
||
2A -> 4B = -0.688398
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.448772 eV f = 0.0000 <S**2> = 0.9735
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.384178
|
||
1A -> 4B = 0.525933
|
||
2A -> 1B = 0.181701
|
||
2A -> 3B = -0.719937
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.925587 eV f = 0.0000 <S**2> = 0.9334
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.189680
|
||
1A -> 10B = -0.286923
|
||
2A -> 5B = -0.930197
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.993848 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.463889
|
||
1A -> 9B = 0.274956
|
||
2A -> 6B = -0.726495
|
||
2A -> 7B = 0.419948
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 15.993848 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.274956
|
||
1A -> 9B = 0.463889
|
||
2A -> 6B = -0.419948
|
||
2A -> 7B = -0.726495
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.270017 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.495995
|
||
1A -> 7B = 0.551379
|
||
2A -> 8B = 0.650586
|
||
2A -> 9B = 0.146127
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.270017 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.551379
|
||
1A -> 7B = 0.495995
|
||
2A -> 8B = 0.146127
|
||
2A -> 9B = -0.650586
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.710121 eV f = 0.0000 <S**2> = 0.9425
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.915118
|
||
2A -> 2B = -0.166608
|
||
2A -> 10B = 0.346658
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.637002 eV f = 0.0000 <S**2> = 0.8770
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.757726
|
||
2A -> 4B = -0.642965
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.717031 eV f = 0.0000 <S**2> = 0.8830
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.104618
|
||
1A -> 4B = 0.774690
|
||
2A -> 3B = 0.614793
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.696265 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.485203
|
||
1A -> 7B = 0.460963
|
||
2A -> 8B = -0.709663
|
||
2A -> 9B = -0.219046
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.696265 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.460963
|
||
1A -> 7B = -0.485203
|
||
2A -> 8B = 0.219046
|
||
2A -> 9B = -0.709663
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.022417 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.837800
|
||
2A -> 6B = -0.297290
|
||
2A -> 7B = 0.453206
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.022417 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.837800
|
||
2A -> 6B = -0.453206
|
||
2A -> 7B = -0.297290
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 25.191016 eV f = 0.0000 <S**2> = 0.9953
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.347127
|
||
2A -> 10B = -0.928843
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 26.134409 eV f = 0.0000 <S**2> = 0.9955
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.948054
|
||
2A -> 5B = -0.285813
|
||
|
||
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 = -0.9982007545
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.506 seconds
|
||
|
||
Total CPU time for QuAcK = 17.985 seconds
|
||
|