2732 lines
198 KiB
Plaintext
2732 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000109 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.528810 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 1
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Number of spin-down electron 1
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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 5.3857194576
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------------------
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Nuclear repulsion energy = 0.1856762143
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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
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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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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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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.070 seconds
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Lowdin orthogonalization
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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 | -0.8269074931 | -0.4110251921 | 1.000000 |
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| 2 | -0.8768640922 | -0.4088503539 | 0.067895 |
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| 3 | -0.9414674020 | -0.4873704520 | 0.075506 |
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||
| 4 | -0.9860592683 | -0.5638649163 | 0.041965 |
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||
| 5 | -0.9977046821 | -0.5995732150 | 0.016734 |
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||
| 6 | -0.9997474436 | -0.6139665692 | 0.006334 |
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||
| 7 | -1.0000746619 | -0.6198499360 | 0.002503 |
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| 8 | -1.0001267147 | -0.6222850576 | 0.001058 |
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||
| 9 | -1.0001350777 | -0.6232947221 | 0.000442 |
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||
| 10 | -1.0001364355 | -0.6237124136 | 0.000184 |
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||
| 11 | -1.0001366576 | -0.6238846943 | 0.000076 |
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||
| 12 | -1.0001366941 | -0.6239555616 | 0.000031 |
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||
| 13 | -1.0001367002 | -0.6239846485 | 0.000013 |
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||
| 14 | -1.0001367012 | -0.6239965664 | 0.000005 |
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||
| 15 | -1.0001367013 | -0.6240014430 | 0.000002 |
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||
| 16 | -1.0001367014 | -0.6240034364 | 0.000001 |
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||
| 17 | -1.0001367014 | -0.6240042506 | 0.000000 |
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||
| 18 | -1.0001367014 | -0.6240045829 | 0.000000 |
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||
| 19 | -1.0001367014 | -0.6240047185 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3718619965 au
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One-electron a energy: -0.6859309983 au
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One-electron b energy: -0.6859309983 au
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||
Kinetic energy: 0.9977503177 au
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||
Kinetic a energy: 0.4988751589 au
|
||
Kinetic b energy: 0.4988751589 au
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||
Potential energy: -2.3696123142 au
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||
Potential a energy: -1.1848061571 au
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||
Potential b energy: -1.1848061571 au
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||
-------------------------------------------------
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Two-electron energy: 0.1860490809 au
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||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1860490809 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8100537994 au
|
||
Hartree aa energy: 0.3120023592 au
|
||
Hartree ab energy: 0.1860490809 au
|
||
Hartree bb energy: 0.3120023592 au
|
||
Exchange energy: -0.6240047185 au
|
||
Exchange a energy: -0.3120023592 au
|
||
Exchange b energy: -0.3120023592 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1858129156 au
|
||
Nuclear repulsion: 0.1856762143 au
|
||
UHF energy: -1.0001367014 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.602480 eV
|
||
UHF LUMO a energy: 1.331096 eV
|
||
UHF HOMOa-LUMOa gap: 14.933576 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.602480 eV
|
||
UHF LUMO b energy: 1.331096 eV
|
||
UHF HOMOb-LUMOb gap : 14.933576 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.228817
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.991906
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.01689510 0.73093831 -0.06188508 0.01687669 0.16681617
|
||
2 0.00173078 0.02036815 0.00577645 -0.37683173 0.05820021
|
||
3 0.00654785 -0.77565905 0.02838535 3.11169121 -0.37708995
|
||
4 0.00154778 0.87910918 -0.29483878 -1.94646913 0.19326526
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00002147 -0.00297938 -0.03219675 0.05886795 -0.43672597
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00057891 0.01076458 0.12431815 -0.21400751 1.59426841
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00104198 -0.00497487 -0.06144343 0.10866021 -0.85814440
|
||
14 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00003833 0.00883204 0.00373664 -0.02655366 0.00747150
|
||
20 -0.00006398 0.07846881 0.01220948 -0.33880316 0.05920762
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00006398 0.07846881 0.01220948 -0.33880316 0.05920762
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00079076 0.07819594 -0.01001704 -0.33651034 0.02604083
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00011638 -0.00194420 -0.02025839 0.03842178 -0.28327573
|
||
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 0.00011638 -0.00194420 -0.02025839 0.03842178 -0.28327573
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00009601 -0.00437086 -0.04797949 0.08603173 -0.63672210
|
||
36 -1.00962339 -0.09406164 0.09218916 -0.01956312 0.13331976
|
||
37 0.00501054 0.00602503 0.25220034 -0.00071252 0.04853735
|
||
38 0.00714991 -0.08690575 -2.68159059 -0.03410309 -0.23949540
|
||
39 0.00238607 -0.01359693 2.10511760 0.27571927 0.01365427
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00036566 -0.00486001 0.05344934 -0.02836999 0.52463594
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00132481 0.01262717 -0.19213385 0.11266382 -1.89675679
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00061716 -0.01755018 0.10525728 -0.04569781 1.10701422
|
||
49 -0.00071566 0.00055554 0.02422551 0.00156678 0.00011872
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00071566 0.00055554 0.02422551 0.00156678 0.00011872
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00069498 0.00176523 0.02473030 -0.00453146 0.00538145
|
||
55 -0.00081552 0.01166735 0.28453248 -0.01439092 0.04386957
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00081552 0.01166735 0.28453248 -0.01439092 0.04386957
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00091054 0.00764434 0.28163491 0.01194831 0.01772624
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00023649 -0.00306979 0.03474569 -0.01762255 0.33954415
|
||
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 0.00023649 -0.00306979 0.03474569 -0.01762255 0.33954415
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00054079 -0.00635856 0.07787351 -0.04267056 0.76198965
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07064628
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10318346
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71202066
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.61686367
|
||
5 0.12361664 0.24378673 -0.05289492 0.74354782 0.00000000
|
||
6 -0.24378673 0.12361664 0.74354782 0.05289492 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.60246776
|
||
8 -0.45047296 -0.88838631 0.19264141 -2.70797444 0.00000000
|
||
9 0.88838631 -0.45047296 -2.70797444 -0.19264141 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.19145348
|
||
11 0.22380520 0.44137051 -0.10416217 1.46421525 0.00000000
|
||
12 -0.44137051 0.22380520 1.46421525 0.10416217 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.31204001
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00090397 -0.00178273 -0.00005124 0.00072035 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
|
||
18 0.00178273 -0.00090397 0.00072035 0.00005124 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01001475
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00397755 0.00784419 0.00022911 -0.00322064 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
|
||
24 -0.00784419 0.00397755 -0.00322064 -0.00022911 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04076309
|
||
26 0.18088024 0.35671737 -0.07712281 1.08412095 0.00000000
|
||
27 -0.15952886 0.08089210 0.48483363 0.03449037 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.39167967
|
||
29 0.08089210 0.15952886 -0.03449037 0.48483363 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.08126797 0.16027011 -0.03447010 0.48454876 0.00000000
|
||
32 -0.35671737 0.18088024 1.08412095 0.07712281 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.39167967
|
||
34 -0.16027011 0.08126797 0.48454876 0.03447010 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.87268192
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11813760
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11534061
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.77311976
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.62185042
|
||
40 0.31577773 0.62275128 0.01492677 -0.20982664 0.00000000
|
||
41 -0.62275128 0.31577773 -0.20982664 -0.01492677 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.42885504
|
||
43 -1.14017610 -2.24856302 -0.05371493 0.75507467 0.00000000
|
||
44 2.24856302 -1.14017610 0.75507467 0.05371493 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.53888569
|
||
46 0.64083638 1.26380564 0.03403656 -0.47845444 0.00000000
|
||
47 -1.26380564 0.64083638 -0.47845444 -0.03403656 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.03010702
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00031694 0.00062505 -0.00016219 0.00227987 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
|
||
53 -0.00062505 0.00031694 0.00227987 0.00016219 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01248145
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00143124 -0.00282258 0.00074390 -0.01045699 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
|
||
59 0.00282258 -0.00143124 -0.01045699 -0.00074390 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04056853
|
||
61 0.45972593 0.90663428 0.02161191 -0.30380024 0.00000000
|
||
62 -0.40545918 0.20559569 -0.13586360 -0.00966514 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.27814487
|
||
64 0.20559569 0.40545918 0.00966514 -0.13586360 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.20573204 0.40572809 0.00959873 -0.13493010 0.00000000
|
||
67 -0.90663428 0.45972593 -0.30380024 -0.02161191 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.27814487
|
||
69 -0.40572809 0.20573204 -0.13493010 -0.00959873 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.61754463
|
||
11 12 13 14 15
|
||
1 -1.03542338 -2.81220947 0.00000000 0.00000000 -0.21148870
|
||
2 -0.39821610 -1.22887089 0.00000000 0.00000000 -0.08166610
|
||
3 2.22443761 6.34931354 0.00000000 0.00000000 0.42265491
|
||
4 -0.05962571 -0.65884462 0.00000000 0.00000000 0.06276406
|
||
5 0.00000000 0.00000000 -0.38996944 0.65108162 0.00000000
|
||
6 0.00000000 0.00000000 0.65108162 0.38996944 0.00000000
|
||
7 0.01786205 0.00517643 0.00000000 0.00000000 -0.93804580
|
||
8 0.00000000 0.00000000 1.46935563 -2.45319334 0.00000000
|
||
9 0.00000000 0.00000000 -2.45319334 -1.46935563 0.00000000
|
||
10 -0.07680796 -0.01691128 0.00000000 0.00000000 3.56171443
|
||
11 0.00000000 0.00000000 -0.25078398 0.41870163 0.00000000
|
||
12 0.00000000 0.00000000 0.41870163 0.25078398 0.00000000
|
||
13 -0.00750387 -0.04742653 0.00000000 0.00000000 -0.53396307
|
||
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-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.00962339 -0.09406164 -0.09218916 0.01956312 -0.13331976
|
||
2 0.00501054 0.00602503 -0.25220034 0.00071252 -0.04853735
|
||
3 0.00714991 -0.08690575 2.68159059 0.03410309 0.23949540
|
||
4 0.00238607 -0.01359693 -2.10511760 -0.27571927 -0.01365427
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00036566 0.00486001 0.05344934 -0.02836999 0.52463594
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00132481 -0.01262717 -0.19213385 0.11266382 -1.89675679
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00061716 0.01755018 0.10525728 -0.04569781 1.10701422
|
||
14 -0.00071566 0.00055554 -0.02422551 -0.00156678 -0.00011872
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00071566 0.00055554 -0.02422551 -0.00156678 -0.00011872
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00069498 0.00176523 -0.02473030 0.00453146 -0.00538145
|
||
20 -0.00081552 0.01166735 -0.28453248 0.01439092 -0.04386957
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00081552 0.01166735 -0.28453248 0.01439092 -0.04386957
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00091054 0.00764434 -0.28163491 -0.01194831 -0.01772624
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00023649 0.00306979 0.03474569 -0.01762255 0.33954415
|
||
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 -0.00023649 0.00306979 0.03474569 -0.01762255 0.33954415
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00054079 0.00635856 0.07787351 -0.04267056 0.76198965
|
||
36 -0.01689510 0.73093831 0.06188508 -0.01687669 -0.16681617
|
||
37 0.00173078 0.02036815 -0.00577645 0.37683173 -0.05820021
|
||
38 0.00654785 -0.77565905 -0.02838535 -3.11169121 0.37708995
|
||
39 0.00154778 0.87910918 0.29483878 1.94646913 -0.19326526
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00002147 0.00297938 -0.03219675 0.05886795 -0.43672597
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00057891 -0.01076458 0.12431815 -0.21400751 1.59426841
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00104198 0.00497487 -0.06144343 0.10866021 -0.85814440
|
||
49 -0.00013710 0.00878016 0.00154452 0.02612459 -0.00059836
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00013710 0.00878016 0.00154452 0.02612459 -0.00059836
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00003833 0.00883204 -0.00373664 0.02655366 -0.00747150
|
||
55 -0.00006398 0.07846881 -0.01220948 0.33880316 -0.05920762
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00006398 0.07846881 -0.01220948 0.33880316 -0.05920762
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00079076 0.07819594 0.01001704 0.33651034 -0.02604083
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00011638 0.00194420 -0.02025839 0.03842178 -0.28327573
|
||
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 -0.00011638 0.00194420 -0.02025839 0.03842178 -0.28327573
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00009601 0.00437086 -0.04797949 0.08603173 -0.63672210
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.11813760
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11534061
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.77311976
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.62185042
|
||
5 0.58459157 -0.38182121 0.10885448 0.18000202 0.00000000
|
||
6 -0.38182121 -0.58459157 -0.18000202 0.10885448 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.42885504
|
||
8 -2.11078005 1.37863874 -0.39171985 -0.64774888 0.00000000
|
||
9 1.37863874 2.11078005 0.64774888 -0.39171985 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.53888569
|
||
11 1.18636467 -0.77486439 0.24821400 0.41044725 0.00000000
|
||
12 -0.77486439 -1.18636467 -0.41044725 0.24821400 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.03010702
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00058675 0.00038323 0.00118276 0.00195581 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
|
||
18 0.00038323 0.00058675 -0.00195581 0.00118276 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01248145
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00264963 -0.00173058 -0.00542491 -0.00897064 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
|
||
24 -0.00173058 -0.00264963 0.00897064 -0.00542491 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04056853
|
||
26 0.85107935 -0.55587552 0.15760638 0.26061828 0.00000000
|
||
27 -0.24859509 -0.38061425 -0.11655204 0.07048372 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.27814487
|
||
29 0.38061425 -0.24859509 0.07048372 0.11655204 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.38086669 -0.24875997 0.06999943 0.11575123 0.00000000
|
||
32 -0.55587552 -0.85107935 -0.26061828 0.15760638 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.27814487
|
||
34 -0.24875997 -0.38086669 -0.11575123 0.06999943 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.61754463
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07064628
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10318346
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.71202066
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.61686367
|
||
40 0.22884845 -0.14947050 -0.38573992 -0.63786044 0.00000000
|
||
41 -0.14947050 -0.22884845 0.63786044 -0.38573992 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.60246776
|
||
43 -0.83394954 0.54468733 1.40485093 2.32306482 0.00000000
|
||
44 0.54468733 0.83394954 -2.32306482 1.40485093 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.19145348
|
||
46 0.41432509 -0.27061304 -0.75960988 -1.25609270 0.00000000
|
||
47 -0.27061304 -0.41432509 1.25609270 -0.75960988 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.31204001
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00167349 -0.00109303 0.00037371 0.00061796 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
|
||
53 -0.00109303 -0.00167349 -0.00061796 0.00037371 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01001475
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00736353 0.00480943 -0.00167081 -0.00276286 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
|
||
59 0.00480943 0.00736353 0.00276286 -0.00167081 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04076309
|
||
61 0.33485915 -0.21871052 -0.56242345 -0.93002475 0.00000000
|
||
62 -0.09781032 -0.14975356 0.41591971 -0.25152341 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.39167967
|
||
64 0.14975356 -0.09781032 -0.25152341 -0.41591971 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.15044939 -0.09826479 -0.25137563 -0.41567534 0.00000000
|
||
67 -0.21871052 -0.33485915 0.93002475 -0.56242345 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.39167967
|
||
69 -0.09826479 -0.15044939 0.41567534 -0.25137563 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.87268192
|
||
11 12 13 14 15
|
||
1 -2.73933551 0.96170759 0.00000000 0.00000000 0.11603442
|
||
2 -1.22626989 0.48426282 0.00000000 0.00000000 0.11959910
|
||
3 6.40401493 -2.33907846 0.00000000 0.00000000 -0.39767916
|
||
4 -0.67558196 0.40269033 0.00000000 0.00000000 0.08884599
|
||
5 0.00000000 0.00000000 0.00125644 -2.10019200 0.00000000
|
||
6 0.00000000 0.00000000 -2.10019200 -0.00125644 0.00000000
|
||
7 0.02068788 0.03270546 0.00000000 0.00000000 1.76765935
|
||
8 0.00000000 0.00000000 -0.00476931 7.97213429 0.00000000
|
||
9 0.00000000 0.00000000 7.97213429 0.00476931 0.00000000
|
||
10 -0.08352269 -0.13335977 0.00000000 0.00000000 -6.72733524
|
||
11 0.00000000 0.00000000 0.00090239 -1.50839101 0.00000000
|
||
12 0.00000000 0.00000000 -1.50839101 -0.00090239 0.00000000
|
||
13 -0.02745195 0.04916414 0.00000000 0.00000000 1.25876092
|
||
14 -0.05544764 0.02389158 0.00000000 0.00000000 0.01000333
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00000322 0.00538862 0.00000000
|
||
17 -0.05544764 0.02389158 0.00000000 0.00000000 0.01000333
|
||
18 0.00000000 0.00000000 0.00538862 0.00000322 0.00000000
|
||
19 -0.06238346 0.00795083 0.00000000 0.00000000 -0.01778495
|
||
20 -0.93028575 0.29568506 0.00000000 0.00000000 -0.01889330
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00002092 -0.03497308 0.00000000
|
||
23 -0.93028575 0.29568506 0.00000000 0.00000000 -0.01889330
|
||
24 0.00000000 0.00000000 -0.03497308 -0.00002092 0.00000000
|
||
25 -0.89407324 0.38022281 0.00000000 0.00000000 0.16554024
|
||
26 0.00000000 0.00000000 0.00185728 -3.10452501 0.00000000
|
||
27 0.00000000 0.00000000 -1.38838579 -0.00083060 0.00000000
|
||
28 0.01342277 0.01850042 0.00000000 0.00000000 1.16593103
|
||
29 0.00000000 0.00000000 0.00083060 -1.38838579 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00083100 -1.38905949 0.00000000
|
||
32 0.00000000 0.00000000 -3.10452501 -0.00185728 0.00000000
|
||
33 0.01342277 0.01850042 0.00000000 0.00000000 1.16593103
|
||
34 0.00000000 0.00000000 -1.38905949 -0.00083100 0.00000000
|
||
35 0.03268916 0.04862222 0.00000000 0.00000000 2.61093961
|
||
36 -1.03542338 -2.81220947 0.00000000 0.00000000 0.21148870
|
||
37 -0.39821610 -1.22887089 0.00000000 0.00000000 0.08166610
|
||
38 2.22443760 6.34931354 0.00000000 0.00000000 -0.42265491
|
||
39 -0.05962571 -0.65884462 0.00000000 0.00000000 -0.06276406
|
||
40 0.00000000 0.00000000 0.00045403 -0.75893559 0.00000000
|
||
41 0.00000000 0.00000000 -0.75893559 -0.00045403 0.00000000
|
||
42 -0.01786205 -0.00517643 0.00000000 0.00000000 -0.93804580
|
||
43 0.00000000 0.00000000 -0.00171073 2.85957349 0.00000000
|
||
44 0.00000000 0.00000000 2.85957349 0.00171073 0.00000000
|
||
45 0.07680796 0.01691128 0.00000000 0.00000000 3.56171443
|
||
46 0.00000000 0.00000000 0.00029198 -0.48806103 0.00000000
|
||
47 0.00000000 0.00000000 -0.48806103 -0.00029198 0.00000000
|
||
48 0.00750387 0.04742653 0.00000000 0.00000000 -0.53396307
|
||
49 -0.01783918 -0.06003374 0.00000000 0.00000000 0.02673077
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000821 -0.01372386 0.00000000
|
||
52 -0.01783918 -0.06003374 0.00000000 0.00000000 0.02673077
|
||
53 0.00000000 0.00000000 -0.01372386 -0.00000821 0.00000000
|
||
54 -0.03323580 -0.05657634 0.00000000 0.00000000 -0.03785289
|
||
55 -0.36737508 -0.93887780 0.00000000 0.00000000 -0.07514691
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00005128 0.08571883 0.00000000
|
||
58 -0.36737508 -0.93887780 0.00000000 0.00000000 -0.07514691
|
||
59 0.00000000 0.00000000 0.08571883 0.00005128 0.00000000
|
||
60 -0.28981084 -0.95631706 0.00000000 0.00000000 0.33969627
|
||
61 0.00000000 0.00000000 0.00067173 -1.12283345 0.00000000
|
||
62 0.00000000 0.00000000 -0.50214639 -0.00030041 0.00000000
|
||
63 -0.00943500 -0.00513655 0.00000000 0.00000000 -0.61650185
|
||
64 0.00000000 0.00000000 0.00030041 -0.50214639 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00030159 -0.50411406 0.00000000
|
||
67 0.00000000 0.00000000 -1.12283345 -0.00067173 0.00000000
|
||
68 -0.00943500 -0.00513655 0.00000000 0.00000000 -0.61650185
|
||
69 0.00000000 0.00000000 -0.50411406 -0.00030159 0.00000000
|
||
70 -0.02808755 -0.00926116 0.00000000 0.00000000 -1.38796783
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.16792442 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.06683740 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.08810558 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.20892274 0.00000000 0.00000000
|
||
5 -0.39070684 0.68364238 0.00000000 0.00000000 0.00000000
|
||
6 0.68364238 0.39070684 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.09414189 0.00000000 0.00000000
|
||
8 1.48771879 -2.60314772 0.00000000 0.00000000 0.00000000
|
||
9 -2.60314772 -1.48771879 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -4.13437231 0.00000000 0.00000000
|
||
11 -0.30228278 0.52892168 0.00000000 0.00000000 0.00000000
|
||
12 0.52892168 0.30228278 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.91616787 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.04786711 -0.12724636 0.00006749
|
||
15 0.00000000 0.00000000 0.00000000 -0.00007793 -0.14693144
|
||
16 -0.01150645 0.02013350 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04786711 0.12724636 -0.00006749
|
||
18 0.02013350 0.01150645 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07135460 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.23889724 0.93418756 -0.00049550
|
||
21 0.00000000 0.00000000 0.00000000 0.00057215 1.07870688
|
||
22 0.07765608 -0.13587933 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.23889724 -0.93418756 0.00049550
|
||
24 -0.13587933 -0.07765608 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.58426464 0.00000000 0.00000000
|
||
26 -0.57628067 1.00835166 0.00000000 0.00000000 0.00000000
|
||
27 0.45094857 0.25772055 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.72560373 -0.00001745 0.00000001
|
||
29 -0.25772055 0.45094857 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00002015
|
||
31 -0.25668344 0.44913388 0.00000000 0.00000000 0.00000000
|
||
32 1.00835166 0.57628067 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.72560373 0.00001745 -0.00000001
|
||
34 0.44913388 0.25668344 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.61222076 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.11142736 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.14981961 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.11652244 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.22976187 0.00000000 0.00000000
|
||
40 1.05597374 -1.84769840 0.00000000 0.00000000 0.00000000
|
||
41 -1.84769840 -1.05597374 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.71381700 0.00000000 0.00000000
|
||
43 -3.99024864 6.98196912 0.00000000 0.00000000 0.00000000
|
||
44 6.98196912 3.99024864 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.45845736 0.00000000 0.00000000
|
||
46 0.74418598 -1.30214530 0.00000000 0.00000000 0.00000000
|
||
47 -1.30214530 -0.74418598 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.28009778 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.02917273 -0.00150697 0.00000080
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000092 -0.00174010
|
||
51 -0.00339218 0.00593549 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02917273 0.00150697 -0.00000080
|
||
53 0.00593549 0.00339218 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03226514 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.12317375 0.01052382 -0.00000558
|
||
56 0.00000000 0.00000000 0.00000000 0.00000645 0.01215186
|
||
57 0.02201939 -0.03852860 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.12317375 -0.01052382 0.00000558
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59 0.00000000 0.00000000 -0.22163466 0.54706131 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.54397891
|
||
61 0.00000000 0.00000000 -0.00470689 -0.00190693 0.00000000
|
||
62 0.00000000 0.00000000 0.00085281 -0.00210498 0.00000000
|
||
63 -0.00000010 -0.00002025 0.00000000 0.00000000 0.07484655
|
||
64 0.00000000 0.00000000 -0.00210498 -0.00085281 0.00000000
|
||
65 0.00002338 -0.00000012 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00230247 -0.00093281 0.00000000
|
||
67 0.00000000 0.00000000 0.00190693 -0.00470689 0.00000000
|
||
68 0.00000010 0.00002025 0.00000000 0.00000000 0.07484655
|
||
69 0.00000000 0.00000000 0.00093281 -0.00230247 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.18106617
|
||
61 62 63 64 65
|
||
1 14.18028758 0.00000000 0.00000000 4.22339854 -0.76915554
|
||
2 -3.20646275 0.00000000 0.00000000 -0.87856040 0.14319243
|
||
3 -9.37069435 0.00000000 0.00000000 -2.89918067 0.60805420
|
||
4 -3.75729495 0.00000000 0.00000000 -1.07273172 0.12799676
|
||
5 0.00000000 0.00153940 -1.33501134 0.00000000 0.00000000
|
||
6 0.00000000 1.33501134 0.00153940 0.00000000 0.00000000
|
||
7 0.02742081 0.00000000 0.00000000 -0.37944687 -1.44903340
|
||
8 0.00000000 -0.01018368 8.83157324 0.00000000 -0.00000000
|
||
9 0.00000000 -8.83157324 -0.01018368 0.00000000 0.00000000
|
||
10 -0.16197047 0.00000000 0.00000000 2.32555684 9.19414841
|
||
11 0.00000000 0.00075116 -0.65142539 0.00000000 0.00000000
|
||
12 0.00000000 0.65142539 0.00075116 0.00000000 0.00000000
|
||
13 0.01505372 0.00000000 0.00000000 -0.19780689 -0.73096437
|
||
14 -0.55952185 0.00000000 0.00000000 -0.20889623 0.02832768
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000274 -0.00237820 0.00000000 0.00000000
|
||
17 -0.55952185 0.00000000 0.00000000 -0.20889623 0.02832768
|
||
18 0.00000000 0.00237820 0.00000274 0.00000000 0.00000000
|
||
19 -0.57186100 0.00000000 0.00000000 -0.14134751 0.03890451
|
||
20 0.92358912 0.00000000 0.00000000 0.32120788 -0.06153475
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00000233 0.00201859 0.00000000 0.00000000
|
||
23 0.92358912 0.00000000 0.00000000 0.32120788 -0.06153475
|
||
24 0.00000000 -0.00201859 -0.00000233 0.00000000 0.00000000
|
||
25 0.93372146 0.00000000 0.00000000 0.26532537 -0.07114167
|
||
26 0.00000000 0.00571222 -4.95380056 0.00000000 0.00000000
|
||
27 0.00000000 2.21540696 0.00255458 0.00000000 0.00000000
|
||
28 0.03775325 0.00000000 0.00000000 -0.56348639 -2.28384716
|
||
29 0.00000000 0.00255458 -2.21540696 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00255382 -2.21474871 0.00000000 0.00000000
|
||
32 0.00000000 4.95380056 0.00571222 0.00000000 0.00000000
|
||
33 0.03775325 0.00000000 0.00000000 -0.56348639 -2.28384716
|
||
34 0.00000000 2.21474871 0.00255382 0.00000000 0.00000000
|
||
35 0.08903125 0.00000000 0.00000000 -1.28423526 -5.10538054
|
||
36 4.57969903 0.00000000 0.00000000 -13.73219813 3.11124001
|
||
37 -1.10138512 0.00000000 0.00000000 3.06250515 -0.64744969
|
||
38 -2.91521810 0.00000000 0.00000000 9.11929766 -2.08664938
|
||
39 -1.26643757 0.00000000 0.00000000 3.62195931 -0.75505501
|
||
40 0.00000000 0.00031055 -0.26932067 0.00000000 0.00000000
|
||
41 0.00000000 0.26932067 0.00031055 0.00000000 0.00000000
|
||
42 -0.09043003 0.00000000 0.00000000 -0.07474443 0.04649096
|
||
43 0.00000000 -0.00220487 1.91212964 0.00000000 0.00000000
|
||
44 0.00000000 -1.91212964 -0.00220487 0.00000000 0.00000000
|
||
45 0.51159020 0.00000000 0.00000000 0.38623813 -0.60414913
|
||
46 0.00000000 0.00014346 -0.12441371 0.00000000 0.00000000
|
||
47 0.00000000 0.12441371 0.00014346 0.00000000 0.00000000
|
||
48 -0.04980439 0.00000000 0.00000000 -0.05212677 -0.04173847
|
||
49 -0.14673589 0.00000000 0.00000000 0.56917809 -0.11776045
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00001588 0.01377419 0.00000000 0.00000000
|
||
52 -0.14673589 0.00000000 0.00000000 0.56917809 -0.11776045
|
||
53 0.00000000 -0.01377419 -0.00001588 0.00000000 0.00000000
|
||
54 -0.20754561 0.00000000 0.00000000 0.52386069 -0.20868963
|
||
55 0.25653855 0.00000000 0.00000000 -0.91859104 0.17422128
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00001326 -0.01150003 0.00000000 0.00000000
|
||
58 0.25653855 0.00000000 0.00000000 -0.91859104 0.17422128
|
||
59 0.00000000 0.01150003 0.00001326 0.00000000 0.00000000
|
||
60 0.30533062 0.00000000 0.00000000 -0.88041242 0.25574786
|
||
61 0.00000000 0.00125761 -1.09063875 0.00000000 -0.00000000
|
||
62 0.00000000 0.48774848 0.00056242 0.00000000 0.00000000
|
||
63 -0.11505190 0.00000000 0.00000000 -0.08402390 0.18320731
|
||
64 0.00000000 0.00056242 -0.48774848 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00055835 -0.48421595 0.00000000 -0.00000000
|
||
67 0.00000000 1.09063875 0.00125761 0.00000000 -0.00000000
|
||
68 -0.11505190 0.00000000 0.00000000 -0.08402390 0.18320731
|
||
69 0.00000000 0.48421595 0.00055835 0.00000000 0.00000000
|
||
70 -0.27935739 0.00000000 0.00000000 -0.20313837 0.38246422
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.63289420 55.05400634 53.45037711
|
||
2 0.00000000 0.00000000 -0.08919555 -26.74907162 -25.81433207
|
||
3 0.00000000 0.00000000 -0.46094104 -32.31780523 -31.71487533
|
||
4 0.00000000 0.00000000 -0.08676865 -15.55144623 -14.90470182
|
||
5 0.07817601 0.34233331 0.00000000 0.00000000 0.00000000
|
||
6 -0.34233331 0.07817601 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.25853424 0.02195913 0.00254391
|
||
8 -0.48887763 -2.14079859 0.00000000 0.00000000 0.00000000
|
||
9 2.14079859 -0.48887763 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -0.00000000 -1.32412383 -0.07143509 -0.02124105
|
||
11 0.04009527 0.17557748 0.00000000 0.00000000 0.00000000
|
||
12 -0.17557748 0.04009527 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.19833489 0.02703011 0.00030885
|
||
14 0.00000000 0.00000000 -0.01583710 3.58558538 3.44050385
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00298676 -0.01307903 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01583710 3.58558538 3.44050385
|
||
18 0.01307903 -0.00298676 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.11298751 3.55490121 3.47232827
|
||
20 0.00000000 0.00000000 0.01161917 3.28199708 3.29139749
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00254218 0.01113222 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01161917 3.28199708 3.29139749
|
||
24 -0.01113222 0.00254218 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.09998885 3.32952524 3.24342831
|
||
26 0.26995941 1.18215414 0.00000000 0.00000000 0.00000000
|
||
27 -0.52867541 0.12072952 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.29401091 0.00325838 0.01569850
|
||
29 0.12072952 0.52867541 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.12151722 0.53212477 0.00000000 0.00000000 0.00000000
|
||
32 -1.18215414 0.26995941 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.29401091 0.00325838 0.01569850
|
||
34 -0.53212477 0.12151722 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.68676397 0.02888599 0.01133914
|
||
36 0.00000000 -0.00000000 -0.54955679 52.77936159 -55.70104989
|
||
37 0.00000000 0.00000000 0.09654108 -25.64980361 26.90729101
|
||
38 0.00000000 0.00000000 0.44835358 -30.96766592 33.03505905
|
||
39 0.00000000 0.00000000 0.06517189 -14.91713972 15.54076018
|
||
40 -0.29730730 -1.30191075 0.00000000 0.00000000 0.00000000
|
||
41 1.30191075 -0.29730730 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.49565717 -0.02186886 0.00348678
|
||
43 1.96851582 8.62014466 0.00000000 0.00000000 0.00000000
|
||
44 -8.62014466 1.96851582 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -9.47833247 0.07058103 -0.02435244
|
||
46 -0.14678628 -0.64277816 0.00000000 0.00000000 0.00000000
|
||
47 0.64277816 -0.14678628 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.77277793 -0.02702176 0.00144815
|
||
49 0.00000000 0.00000000 0.01101380 3.43896669 -3.58687902
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00087491 -0.00383124 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01101380 3.43896669 -3.58687902
|
||
53 0.00383124 -0.00087491 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.05198118 3.40693829 -3.61743382
|
||
55 0.00000000 0.00000000 -0.03295286 3.14165236 -3.42513577
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00073434 0.00321569 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.03295286 3.14165236 -3.42513577
|
||
59 -0.00321569 0.00073434 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.06910028 3.19116963 -3.37916714
|
||
61 -1.10296686 -4.82989967 0.00000000 0.00000000 0.00000000
|
||
62 2.15999680 -0.49326178 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867
|
||
64 -0.49326178 -2.15999680 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.49348051 -2.16095462 0.00000000 0.00000000 0.00000000
|
||
67 4.82989967 -1.10296686 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867
|
||
69 2.16095462 -0.49348051 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 5.25586255 -0.02842479 0.01261039
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49988191
|
||
2 0.04891688
|
||
3 0.25373552
|
||
4 0.35898946
|
||
5 0.42514653
|
||
6 0.47011368
|
||
7 0.47011368
|
||
8 0.55322306
|
||
9 0.55322306
|
||
10 0.69261567
|
||
11 1.11022153
|
||
12 1.23169673
|
||
13 1.81484198
|
||
14 1.81484198
|
||
15 1.82519237
|
||
16 1.90264907
|
||
17 1.90264907
|
||
18 1.91462570
|
||
19 2.06803241
|
||
20 2.06803241
|
||
21 2.07113210
|
||
22 2.07113210
|
||
23 2.09362979
|
||
24 2.11272972
|
||
25 2.11272972
|
||
26 2.11734954
|
||
27 2.11734954
|
||
28 2.28436543
|
||
29 3.05487159
|
||
30 3.15295219
|
||
31 4.42371699
|
||
32 4.42371699
|
||
33 4.49063383
|
||
34 4.49063383
|
||
35 4.49697795
|
||
36 4.56918338
|
||
37 6.05479501
|
||
38 6.05479501
|
||
39 6.05479566
|
||
40 6.05479566
|
||
41 6.05498017
|
||
42 6.05498017
|
||
43 6.05961223
|
||
44 6.08642821
|
||
45 6.08642821
|
||
46 6.08643570
|
||
47 6.08643570
|
||
48 6.08659368
|
||
49 6.08659368
|
||
50 6.09133601
|
||
51 8.12054259
|
||
52 8.12054259
|
||
53 8.12062731
|
||
54 8.12062731
|
||
55 8.12328998
|
||
56 8.16460114
|
||
57 8.16460114
|
||
58 8.16570372
|
||
59 8.16570372
|
||
60 8.20580249
|
||
61 9.63819356
|
||
62 9.69876086
|
||
63 9.69876086
|
||
64 9.71192580
|
||
65 9.74172345
|
||
66 9.74659781
|
||
67 9.74659781
|
||
68 9.78357943
|
||
69 22.33914230
|
||
70 22.62482055
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49988191
|
||
2 0.04891688
|
||
3 0.25373552
|
||
4 0.35898946
|
||
5 0.42514653
|
||
6 0.47011368
|
||
7 0.47011368
|
||
8 0.55322306
|
||
9 0.55322306
|
||
10 0.69261567
|
||
11 1.11022153
|
||
12 1.23169673
|
||
13 1.81484198
|
||
14 1.81484198
|
||
15 1.82519237
|
||
16 1.90264907
|
||
17 1.90264907
|
||
18 1.91462570
|
||
19 2.06803241
|
||
20 2.06803241
|
||
21 2.07113210
|
||
22 2.07113210
|
||
23 2.09362979
|
||
24 2.11272972
|
||
25 2.11272972
|
||
26 2.11734954
|
||
27 2.11734954
|
||
28 2.28436543
|
||
29 3.05487159
|
||
30 3.15295219
|
||
31 4.42371699
|
||
32 4.42371699
|
||
33 4.49063383
|
||
34 4.49063383
|
||
35 4.49697795
|
||
36 4.56918338
|
||
37 6.05479501
|
||
38 6.05479501
|
||
39 6.05479566
|
||
40 6.05479566
|
||
41 6.05498017
|
||
42 6.05498017
|
||
43 6.05961223
|
||
44 6.08642821
|
||
45 6.08642821
|
||
46 6.08643570
|
||
47 6.08643570
|
||
48 6.08659368
|
||
49 6.08659368
|
||
50 6.09133601
|
||
51 8.12054259
|
||
52 8.12054259
|
||
53 8.12062731
|
||
54 8.12062731
|
||
55 8.12328998
|
||
56 8.16460114
|
||
57 8.16460114
|
||
58 8.16570372
|
||
59 8.16570372
|
||
60 8.20580249
|
||
61 9.63819356
|
||
62 9.69876086
|
||
63 9.69876086
|
||
64 9.71192580
|
||
65 9.74172345
|
||
66 9.74659781
|
||
67 9.74659781
|
||
68 9.78357943
|
||
69 22.33914230
|
||
70 22.62482055
|
||
|
||
Total CPU time for UHF = 1.664 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.852 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 | 0.552225 | 15.026805 |
|
||
| 2 | 0.554049 | 15.076443 |
|
||
| 3 | 0.797190 | 21.692654 |
|
||
| 4 | 0.798856 | 21.737981 |
|
||
| 5 | 0.859606 | 23.391067 |
|
||
| 6 | 0.859837 | 23.397357 |
|
||
| 7 | 0.953507 | 25.946242 |
|
||
| 8 | 0.971780 | 26.443480 |
|
||
| 9 | 1.011881 | 27.534689 |
|
||
| 10 | 1.011881 | 27.534689 |
|
||
| 11 | 1.023762 | 27.857980 |
|
||
| 12 | 1.023762 | 27.857980 |
|
||
| 13 | 1.068545 | 29.076580 |
|
||
| 14 | 1.068545 | 29.076580 |
|
||
| 15 | 1.069821 | 29.111305 |
|
||
| 16 | 1.069821 | 29.111305 |
|
||
| 17 | 1.220855 | 33.221155 |
|
||
| 18 | 1.221714 | 33.244522 |
|
||
| 19 | 1.668159 | 45.392911 |
|
||
| 20 | 1.671842 | 45.493149 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.602480 -13.602480| 0.043392 0.043392| 0.962504 0.962504| -13.560714 -13.560714|
|
||
| 2| 1.331096 1.331096| -0.791618 -0.791618| 0.980826 0.980826| 0.554657 0.554657|
|
||
| 3| 6.904495 6.904495| -0.167471 -0.167471| 0.993593 0.993593| 6.738097 6.738097|
|
||
| 4| 9.768601 9.768601| -0.997435 -0.997435| 0.967660 0.967660| 8.803423 8.803423|
|
||
| 5| 11.568826 11.568826| -0.428115 -0.428115| 0.983362 0.983362| 11.147835 11.147835|
|
||
| 6| 12.792445 12.792445| -0.326750 -0.326750| 0.988861 0.988861| 12.469334 12.469334|
|
||
| 7| 12.792445 12.792445| -0.326750 -0.326750| 0.988861 0.988861| 12.469334 12.469334|
|
||
| 8| 15.053966 15.053966| -0.581599 -0.581599| 0.977694 0.977694| 14.485341 14.485341|
|
||
| 9| 15.053966 15.053966| -0.581599 -0.581599| 0.977694 0.977694| 14.485341 14.485341|
|
||
| 10| 18.847032 18.847032| -0.640554 -0.640554| 0.965001 0.965001| 18.228897 18.228897|
|
||
| 11| 30.210667 30.210667| -0.657006 -0.657006| 0.610520 0.610520| 29.809551 29.809551|
|
||
| 12| 33.516175 33.516175| -0.281207 -0.281207| 0.453835 0.453835| 33.388554 33.388554|
|
||
| 13| 49.384366 49.384366| -0.840497 -0.840497| 0.930828 0.930828| 48.602008 48.602008|
|
||
| 14| 49.384366 49.384366| -0.840497 -0.840497| 0.930828 0.930828| 48.602008 48.602008|
|
||
| 15| 49.666014 49.666014| -0.726591 -0.726591| 0.871947 0.871947| 49.032466 49.032466|
|
||
| 16| 51.773718 51.773718| -1.068738 -1.068738| 0.928300 0.928300| 50.781608 50.781608|
|
||
| 17| 51.773718 51.773718| -1.068738 -1.068738| 0.928300 0.928300| 50.781608 50.781608|
|
||
| 18| 52.099619 52.099619| -0.171822 -0.171822| 0.344957 0.344957| 52.040348 52.040348|
|
||
| 19| 56.274028 56.274028| -0.584833 -0.584833| 0.953482 0.953482| 55.716400 55.716400|
|
||
| 20| 56.274028 56.274028| -0.584833 -0.584833| 0.953482 0.953482| 55.716400 55.716400|
|
||
| 21| 56.358375 56.358375| -0.555782 -0.555782| 0.935202 0.935202| 55.838607 55.838607|
|
||
| 22| 56.358375 56.358375| -0.555782 -0.555782| 0.935202 0.935202| 55.838607 55.838607|
|
||
| 23| 56.970568 56.970568| -0.824777 -0.824777| 0.355183 0.355183| 56.677622 56.677622|
|
||
| 24| 57.490304 57.490304| -0.685094 -0.685094| 0.948787 0.948787| 56.840296 56.840296|
|
||
| 25| 57.490304 57.490304| -0.685094 -0.685094| 0.948787 0.948787| 56.840296 56.840296|
|
||
| 26| 57.616016 57.616016| -0.683517 -0.683517| 0.839487 0.839487| 57.042212 57.042212|
|
||
| 27| 57.616016 57.616016| -0.683517 -0.683517| 0.839487 0.839487| 57.042212 57.042212|
|
||
| 28| 62.160749 62.160749| -1.156905 -1.156905| 0.793891 0.793891| 61.242294 61.242294|
|
||
| 29| 83.127290 83.127290| 1.359403 1.359403| 0.095351 0.095351| 83.256910 83.256910|
|
||
| 30| 85.796199 85.796199| 0.541872 0.541872| 0.365490 0.365490| 85.994248 85.994248|
|
||
| 31| 120.375471 120.375471| -0.770396 -0.770396| 0.671464 0.671464| 119.858177 119.858177|
|
||
| 32| 120.375471 120.375471| -0.770396 -0.770396| 0.671464 0.671464| 119.858177 119.858177|
|
||
| 33| 122.196370 122.196370| -0.788796 -0.788796| 0.862367 0.862367| 121.516138 121.516138|
|
||
| 34| 122.196370 122.196370| -0.788796 -0.788796| 0.862367 0.862367| 121.516138 121.516138|
|
||
| 35| 122.369003 122.369003| -0.581914 -0.581914| 0.869421 0.869421| 121.863074 121.863074|
|
||
| 36| 124.333813 124.333813| -0.673560 -0.673560| 0.895111 0.895111| 123.730902 123.730902|
|
||
| 37| 164.759364 164.759364| -0.800892 -0.800892| 0.957838 0.957838| 163.992239 163.992239|
|
||
| 38| 164.759364 164.759364| -0.800892 -0.800892| 0.957838 0.957838| 163.992239 163.992239|
|
||
| 39| 164.759382 164.759382| -0.798383 -0.798383| 0.957724 0.957724| 163.994752 163.994752|
|
||
| 40| 164.759382 164.759382| -0.798383 -0.798383| 0.957724 0.957724| 163.994752 163.994752|
|
||
| 41| 164.764403 164.764403| -0.791864 -0.791864| 0.956623 0.956623| 164.006888 164.006888|
|
||
| 42| 164.764403 164.764403| -0.791864 -0.791864| 0.956623 0.956623| 164.006888 164.006888|
|
||
| 43| 164.890447 164.890447| -0.786692 -0.786692| 0.955508 0.955508| 164.138756 164.138756|
|
||
| 44| 165.620148 165.620148| -0.836641 -0.836641| 0.955617 0.955617| 164.820639 164.820639|
|
||
| 45| 165.620148 165.620148| -0.836641 -0.836641| 0.955617 0.955617| 164.820639 164.820639|
|
||
| 46| 165.620351 165.620351| -0.839156 -0.839156| 0.955738 0.955738| 164.818338 164.818338|
|
||
| 47| 165.620351 165.620351| -0.839156 -0.839156| 0.955738 0.955738| 164.818338 164.818338|
|
||
| 48| 165.624650 165.624650| -0.831317 -0.831317| 0.947247 0.947247| 164.837188 164.837188|
|
||
| 49| 165.624650 165.624650| -0.831317 -0.831317| 0.947247 0.947247| 164.837188 164.837188|
|
||
| 50| 165.753696 165.753696| -0.830173 -0.830173| 0.952030 0.952030| 164.963347 164.963347|
|
||
| 51| 220.971219 220.971219| -2.253917 -2.253917| 0.866659 0.866659| 219.017843 219.017843|
|
||
| 52| 220.971219 220.971219| -2.253917 -2.253917| 0.866659 0.866659| 219.017843 219.017843|
|
||
| 53| 220.973524 220.973524| -2.206104 -2.206104| 0.864960 0.864960| 219.065332 219.065332|
|
||
| 54| 220.973524 220.973524| -2.206104 -2.206104| 0.864960 0.864960| 219.065332 219.065332|
|
||
| 55| 221.045979 221.045979| -2.161556 -2.161556| 0.856331 0.856331| 219.194972 219.194972|
|
||
| 56| 222.170113 222.170113| -2.347876 -2.347876| 0.860108 0.860108| 220.150687 220.150687|
|
||
| 57| 222.170113 222.170113| -2.347876 -2.347876| 0.860108 0.860108| 220.150687 220.150687|
|
||
| 58| 222.200116 222.200116| -2.305332 -2.305332| 0.860205 0.860205| 220.217059 220.217059|
|
||
| 59| 222.200116 222.200116| -2.305332 -2.305332| 0.860205 0.860205| 220.217059 220.217059|
|
||
| 60| 223.291259 223.291259| -2.397019 -2.397019| 0.811317 0.811317| 221.346517 221.346517|
|
||
| 61| 262.268605 262.268605| -2.806046 -2.806046| 0.751575 0.751575| 260.159650 260.159650|
|
||
| 62| 263.916726 263.916726| -1.737850 -1.737850| 0.921043 0.921043| 262.316091 262.316091|
|
||
| 63| 263.916726 263.916726| -1.737850 -1.737850| 0.921043 0.921043| 262.316091 262.316091|
|
||
| 64| 264.274962 264.274962| -2.909967 -2.909967| 0.841974 0.841974| 261.824845 261.824845|
|
||
| 65| 265.085797 265.085797| -1.822631 -1.822631| 0.893027 0.893027| 263.458138 263.458138|
|
||
| 66| 265.218435 265.218435| -1.821861 -1.821861| 0.913770 0.913770| 263.553674 263.553674|
|
||
| 67| 265.218435 265.218435| -1.821861 -1.821861| 0.913770 0.913770| 263.553674 263.553674|
|
||
| 68| 266.224756 266.224756| -2.060918 -2.060918| 0.483536 0.483536| 265.228228 265.228228|
|
||
| 69| 607.879024 607.879024| -0.899976 -0.899976| 0.970153 0.970153| 607.005910 607.005910|
|
||
| 70| 615.652726 615.652726| -1.269265 -1.269265| 0.935933 0.935933| 614.464779 614.464779|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.560714 eV
|
||
UG0W0 LUMO energy: 0.554657 eV
|
||
UG0W0 HOMO-LUMO gap : 14.115371 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028652 au
|
||
RPA@UG0W0 correlation energy: -0.028515 au
|
||
GM@UG0W0 total energy : -1.054603 au
|
||
GM@UG0W0 correlation energy: -0.054466 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.332499 | 9.047770 |
|
||
| 2 | 0.334353 | 9.098200 |
|
||
| 3 | 0.482860 | 13.139299 |
|
||
| 4 | 0.487477 | 13.264915 |
|
||
| 5 | 0.586456 | 15.958276 |
|
||
| 6 | 0.599647 | 16.317218 |
|
||
| 7 | 0.599647 | 16.317218 |
|
||
| 8 | 0.604630 | 16.452810 |
|
||
| 9 | 0.612039 | 16.654430 |
|
||
| 10 | 0.612039 | 16.654430 |
|
||
| 11 | 0.659289 | 17.940167 |
|
||
| 12 | 0.660827 | 17.982025 |
|
||
| 13 | 0.845449 | 23.005827 |
|
||
| 14 | 0.845449 | 23.005827 |
|
||
| 15 | 0.846406 | 23.031880 |
|
||
| 16 | 0.846406 | 23.031880 |
|
||
| 17 | 0.922709 | 25.108181 |
|
||
| 18 | 0.926822 | 25.220116 |
|
||
| 19 | 1.237585 | 33.676395 |
|
||
| 20 | 1.238954 | 33.713663 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 0.646732 0.418263 0.093231
|
||
3 -0.000000 -0.000000 -0.437380 0.191301 0.061581
|
||
4 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.084786 1.176762 0.460079
|
||
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
8 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
9 -0.141598 1.329870 0.000000 1.788603 0.729796
|
||
10 -1.329870 -0.141598 -0.000000 1.788603 0.729796
|
||
11 0.000000 0.000000 -0.178398 0.031826 0.013988
|
||
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 0.006882 -0.015829 0.000000 0.000298 0.000168
|
||
14 -0.015829 -0.006882 0.000000 0.000298 0.000168
|
||
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
16 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
17 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
18 -0.000000 -0.000000 0.262311 0.068807 0.042515
|
||
19 -0.000000 0.000000 -0.000999 0.000001 0.000001
|
||
20 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.047770 eV f = 0.0000 <S**2> = 0.2146
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.699094
|
||
1B -> 2B = 0.699094
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.098200 eV f = 0.0932 <S**2> = 0.2298
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.699026
|
||
1B -> 2B = -0.699026
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.139299 eV f = 0.0616 <S**2> = 0.9950
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.697336
|
||
1A -> 5A = 0.105522
|
||
1B -> 3B = 0.697336
|
||
1B -> 5B = 0.105522
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.264915 eV f = 0.0000 <S**2> = 0.9962
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.700130
|
||
1B -> 3B = 0.700130
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.958276 eV f = 0.4601 <S**2> = 0.9627
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.248868
|
||
1A -> 5A = 0.626760
|
||
1A -> 10A = 0.166490
|
||
1B -> 4B = 0.248868
|
||
1B -> 5B = 0.626760
|
||
1B -> 10B = -0.166490
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.317218 eV f = 0.0000 <S**2> = 1.0182
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.610020
|
||
1A -> 7A = -0.320005
|
||
1A -> 8A = 0.156904
|
||
1B -> 6B = -0.368680
|
||
1B -> 7B = -0.581896
|
||
1B -> 8B = -0.133608
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.317218 eV f = 0.0000 <S**2> = 1.0182
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.320005
|
||
1A -> 7A = -0.610020
|
||
1A -> 9A = 0.156904
|
||
1B -> 6B = 0.581896
|
||
1B -> 7B = -0.368680
|
||
1B -> 9B = 0.133608
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.452810 eV f = 0.0000 <S**2> = 0.8525
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.305374
|
||
1A -> 5A = 0.609353
|
||
1A -> 10A = 0.166400
|
||
1B -> 4B = -0.305374
|
||
1B -> 5B = -0.609353
|
||
1B -> 10B = 0.166400
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.654430 eV f = 0.7298 <S**2> = 0.9860
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.640206
|
||
1A -> 7A = -0.243325
|
||
1A -> 8A = 0.173885
|
||
1B -> 6B = 0.433127
|
||
1B -> 7B = 0.530539
|
||
1B -> 8B = 0.157581
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.654430 eV f = 0.7298 <S**2> = 0.9860
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.243325
|
||
1A -> 7A = 0.640206
|
||
1A -> 9A = -0.173885
|
||
1B -> 6B = 0.530539
|
||
1B -> 7B = -0.433127
|
||
1B -> 9B = 0.157581
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.940167 eV f = 0.0140 <S**2> = 0.8980
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.660224
|
||
1A -> 5A = 0.242576
|
||
1B -> 4B = -0.660224
|
||
1B -> 5B = 0.242576
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.982025 eV f = 0.0000 <S**2> = 0.9029
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.635560
|
||
1A -> 5A = -0.301176
|
||
1B -> 4B = -0.635560
|
||
1B -> 5B = 0.301176
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.005827 eV f = 0.0002 <S**2> = 1.0138
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.174072
|
||
1A -> 8A = -0.646146
|
||
1A -> 9A = 0.227925
|
||
1B -> 6B = 0.145661
|
||
1B -> 8B = -0.679047
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.005827 eV f = 0.0002 <S**2> = 1.0138
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.174072
|
||
1A -> 8A = -0.227925
|
||
1A -> 9A = -0.646146
|
||
1B -> 7B = 0.145661
|
||
1B -> 9B = 0.679047
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.031880 eV f = 0.0000 <S**2> = 0.9820
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.156798
|
||
1A -> 8A = -0.661135
|
||
1A -> 9A = 0.194634
|
||
1B -> 6B = -0.127039
|
||
1B -> 8B = 0.677229
|
||
1B -> 9B = -0.127840
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.031880 eV f = 0.0000 <S**2> = 0.9820
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.156798
|
||
1A -> 8A = 0.194634
|
||
1A -> 9A = 0.661135
|
||
1B -> 7B = 0.127039
|
||
1B -> 8B = 0.127840
|
||
1B -> 9B = 0.677229
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.108181 eV f = 0.0000 <S**2> = 1.0610
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.164275
|
||
1A -> 10A = 0.684037
|
||
1B -> 5B = 0.164275
|
||
1B -> 10B = 0.684037
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.220116 eV f = 0.0425 <S**2> = 0.9288
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.164122
|
||
1A -> 10A = -0.684454
|
||
1B -> 5B = 0.164122
|
||
1B -> 10B = 0.684454
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.676395 eV f = 0.0000 <S**2> = 1.0236
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.689979
|
||
1A -> 12A = -0.144464
|
||
1B -> 11B = -0.689979
|
||
1B -> 12B = 0.144464
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.713663 eV f = 0.0000 <S**2> = 0.9780
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.688162
|
||
1A -> 12A = -0.152989
|
||
1B -> 11B = 0.688162
|
||
1B -> 12B = -0.152989
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.131324
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0001367014
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.520 seconds
|
||
|
||
Total CPU time for QuAcK = 19.107 seconds
|
||
|