2735 lines
198 KiB
Plaintext
2735 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000106 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.643776 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 4.2518837823
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------------------
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Nuclear repulsion energy = 0.2351898714
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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 = 1.171 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 | -0.8763549219 | -0.4510070083 | 1.000000 |
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| 2 | -0.9109577083 | -0.4277517406 | 0.043297 |
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| 3 | -0.9364325713 | -0.4558482236 | 0.056627 |
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||
| 4 | -0.9685769553 | -0.5098722894 | 0.053468 |
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||
| 5 | -0.9903098248 | -0.5593222700 | 0.035405 |
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||
| 6 | -0.9986832284 | -0.5895162684 | 0.018812 |
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||
| 7 | -1.0010169674 | -0.6050159995 | 0.009080 |
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||
| 8 | -1.0015781063 | -0.6125348538 | 0.004232 |
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||
| 9 | -1.0017048886 | -0.6161135603 | 0.001951 |
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||
| 10 | -1.0017327949 | -0.6178023055 | 0.000898 |
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||
| 11 | -1.0017388693 | -0.6185951466 | 0.000414 |
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||
| 12 | -1.0017401852 | -0.6189661195 | 0.000191 |
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||
| 13 | -1.0017404696 | -0.6191393015 | 0.000088 |
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||
| 14 | -1.0017405310 | -0.6192200222 | 0.000041 |
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||
| 15 | -1.0017405443 | -0.6192576062 | 0.000019 |
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||
| 16 | -1.0017405471 | -0.6192750929 | 0.000009 |
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||
| 17 | -1.0017405478 | -0.6192832248 | 0.000004 |
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||
| 18 | -1.0017405479 | -0.6192870052 | 0.000002 |
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||
| 19 | -1.0017405479 | -0.6192887622 | 0.000001 |
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||
| 20 | -1.0017405479 | -0.6192895787 | 0.000000 |
|
||
| 21 | -1.0017405479 | -0.6192899581 | 0.000000 |
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||
| 22 | -1.0017405479 | -0.6192901343 | 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: -1.4750476637 au
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One-electron a energy: -0.7375238319 au
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||
One-electron b energy: -0.7375238319 au
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||
Kinetic energy: 0.9877145892 au
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||
Kinetic a energy: 0.4938572946 au
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||
Kinetic b energy: 0.4938572946 au
|
||
Potential energy: -2.4627622529 au
|
||
Potential a energy: -1.2313811265 au
|
||
Potential b energy: -1.2313811265 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2381172444 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.2381172444 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8574073787 au
|
||
Hartree aa energy: 0.3096450672 au
|
||
Hartree ab energy: 0.2381172444 au
|
||
Hartree bb energy: 0.3096450672 au
|
||
Exchange energy: -0.6192901343 au
|
||
Exchange a energy: -0.3096450672 au
|
||
Exchange b energy: -0.3096450672 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2369304193 au
|
||
Nuclear repulsion: 0.2351898714 au
|
||
UHF energy: -1.0017405479 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.589545 eV
|
||
UHF LUMO a energy: 1.481689 eV
|
||
UHF HOMOa-LUMOa gap: 15.071234 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.589545 eV
|
||
UHF LUMO b energy: 1.481689 eV
|
||
UHF HOMOb-LUMOb gap : 15.071234 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.193797
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.953186
|
||
-------------------------------------------------
|
||
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 -1.00451937 0.16365515 -0.10496034 0.09010793 0.00000000
|
||
2 0.00592888 0.00354829 -0.25087418 -0.03044867 0.00000000
|
||
3 0.00585606 0.03079444 2.67276879 0.20187686 0.00000000
|
||
4 0.00194660 0.16200434 -2.18203156 -0.56573289 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.60379183
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.12654952
|
||
7 -0.00063358 -0.00151185 0.04330656 -0.11259897 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 2.17951292
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.45680696
|
||
10 0.00225227 -0.00254262 -0.15010626 0.40790691 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -1.22686375
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.25713997
|
||
13 -0.00245451 -0.01562810 0.10191759 -0.26391495 0.00000000
|
||
14 -0.00076186 -0.00047673 -0.02472131 -0.00014929 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00129222
|
||
17 -0.00076186 -0.00047673 -0.02472131 -0.00014929 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027084
|
||
19 -0.00064951 -0.00044530 -0.02252779 -0.00059241 0.00000000
|
||
20 -0.00045994 -0.00192988 -0.27674893 -0.01624213 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00800510
|
||
23 -0.00045994 -0.00192988 -0.27674893 -0.01624213 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00167780
|
||
25 -0.00108677 -0.00260718 -0.28309528 -0.02450435 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.87918106
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.08240747
|
||
28 -0.00035956 0.00013420 0.02863462 -0.07541796 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.39318172
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.39357989
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.18426871
|
||
33 -0.00035956 0.00013420 0.02863462 -0.07541796 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.08249092
|
||
35 -0.00089514 -0.00080973 0.06210961 -0.16419722 0.00000000
|
||
36 -0.05339042 -0.74029407 -0.00478171 0.00074882 0.00000000
|
||
37 0.00493653 -0.02087271 -0.00938716 0.36462896 0.00000000
|
||
38 0.01569605 0.77689284 0.17273495 -3.03946938 0.00000000
|
||
39 0.00840117 -0.93233754 0.30238799 2.06700685 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.37751331
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.07912351
|
||
42 0.00054355 0.00462709 -0.06843304 0.06216248 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.37460867
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.28810603
|
||
45 0.00040567 -0.01821324 0.25230316 -0.22086405 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.70852097
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.14849983
|
||
48 0.00439129 0.00757196 -0.15333844 0.12472109 0.00000000
|
||
49 -0.00025860 -0.00884542 -0.00277256 0.02618863 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00244980
|
||
52 -0.00025860 -0.00884542 -0.00277256 0.02618863 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00051346
|
||
54 -0.00022318 -0.00830027 -0.00233843 0.02332565 0.00000000
|
||
55 -0.00016016 -0.07689885 -0.02099746 0.32178870 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01399941
|
||
58 -0.00016016 -0.07689885 -0.02099746 0.32178870 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00293415
|
||
60 -0.00148477 -0.07892326 -0.01613829 0.33143509 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.55204857
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05174466
|
||
63 0.00012567 0.00305562 -0.04691353 0.04124627 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.24688362
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.24754349
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.11570458
|
||
68 0.00012567 0.00305562 -0.04691353 0.04124627 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05188296
|
||
70 0.00031370 0.00704906 -0.10065734 0.08990507 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.06861513 0.00000000 0.00000000 0.33683003
|
||
2 0.00000000 -0.04652494 0.00000000 0.00000000 0.09381924
|
||
3 0.00000000 0.33674999 0.00000000 0.00000000 -0.84609138
|
||
4 0.00000000 -0.20040627 0.00000000 0.00000000 0.78683943
|
||
5 0.12654952 0.00000000 0.00625730 0.37322594 0.00000000
|
||
6 0.60379183 0.00000000 0.37322594 -0.00625730 0.00000000
|
||
7 0.00000000 -0.45137249 0.00000000 0.00000000 0.57265812
|
||
8 -0.45680696 0.00000000 -0.02256607 -1.34598685 0.00000000
|
||
9 -2.17951292 0.00000000 -1.34598685 0.02256607 0.00000000
|
||
10 0.00000000 1.61375708 0.00000000 0.00000000 -2.08746816
|
||
11 0.25713997 0.00000000 0.01368838 0.81646390 0.00000000
|
||
12 1.22686375 0.00000000 0.81646390 -0.01368838 0.00000000
|
||
13 0.00000000 -0.96751853 0.00000000 0.00000000 1.41660338
|
||
14 0.00000000 0.00074223 0.00000000 0.00000000 0.00704335
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00027084 0.00000000 0.00006358 0.00379256 0.00000000
|
||
17 0.00000000 0.00074223 0.00000000 0.00000000 0.00704335
|
||
18 -0.00129222 0.00000000 0.00379256 -0.00006358 0.00000000
|
||
19 0.00000000 -0.00782732 0.00000000 0.00000000 0.00883702
|
||
20 0.00000000 -0.04754189 0.00000000 0.00000000 0.09863804
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00167780 0.00000000 -0.00036899 -0.02200921 0.00000000
|
||
23 0.00000000 -0.04754189 0.00000000 0.00000000 0.09863804
|
||
24 0.00800510 0.00000000 -0.02200921 0.00036899 0.00000000
|
||
25 0.00000000 -0.01551462 0.00000000 0.00000000 0.06146011
|
||
26 0.18426871 0.00000000 0.00906882 0.54092315 0.00000000
|
||
27 0.39318172 0.00000000 0.24190818 -0.00405570 0.00000000
|
||
28 0.00000000 -0.29579882 0.00000000 0.00000000 0.36351060
|
||
29 0.08240747 0.00000000 0.00405570 0.24190818 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.08249092 0.00000000 0.00403701 0.24079338 0.00000000
|
||
32 0.87918106 0.00000000 0.54092315 -0.00906882 0.00000000
|
||
33 0.00000000 -0.29579882 0.00000000 0.00000000 0.36351060
|
||
34 0.39357989 0.00000000 0.24079338 -0.00403701 0.00000000
|
||
35 0.00000000 -0.65398568 0.00000000 0.00000000 0.82260246
|
||
36 0.00000000 0.13479445 0.00000000 0.00000000 -0.22989966
|
||
37 0.00000000 -0.10891240 0.00000000 0.00000000 -0.05164546
|
||
38 0.00000000 0.67237619 0.00000000 0.00000000 0.61626751
|
||
39 0.00000000 -0.30960543 0.00000000 0.00000000 -0.76088000
|
||
40 0.07912351 0.00000000 -0.01147320 -0.68433628 0.00000000
|
||
41 0.37751331 0.00000000 -0.68433628 0.01147320 0.00000000
|
||
42 0.00000000 0.38819429 0.00000000 0.00000000 0.69058735
|
||
43 -0.28810603 0.00000000 0.04178581 2.49237739 0.00000000
|
||
44 -1.37460867 0.00000000 2.49237739 -0.04178581 0.00000000
|
||
45 0.00000000 -1.40015986 0.00000000 0.00000000 -2.53241929
|
||
46 0.14849983 0.00000000 -0.02295120 -1.36895885 0.00000000
|
||
47 0.70852097 0.00000000 -1.36895885 0.02295120 0.00000000
|
||
48 0.00000000 0.76262480 0.00000000 0.00000000 1.60492023
|
||
49 0.00000000 -0.00146831 0.00000000 0.00000000 -0.00479825
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00051346 0.00000000 0.00003684 0.00219753 0.00000000
|
||
52 0.00000000 -0.00146831 0.00000000 0.00000000 -0.00479825
|
||
53 0.00244980 0.00000000 0.00219753 -0.00003684 0.00000000
|
||
54 0.00000000 -0.00964000 0.00000000 0.00000000 -0.00712765
|
||
55 0.00000000 -0.08430390 0.00000000 0.00000000 -0.06740049
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00293415 0.00000000 -0.00020423 -0.01218134 0.00000000
|
||
58 0.00000000 -0.08430390 0.00000000 0.00000000 -0.06740049
|
||
59 -0.01399941 0.00000000 -0.01218134 0.00020423 0.00000000
|
||
60 0.00000000 -0.05706875 0.00000000 0.00000000 -0.03639560
|
||
61 0.11570458 0.00000000 -0.01670912 -0.99664048 0.00000000
|
||
62 0.24688362 0.00000000 -0.44571117 0.00747255 0.00000000
|
||
63 0.00000000 0.25667875 0.00000000 0.00000000 0.44188615
|
||
64 0.05174466 0.00000000 -0.00747255 -0.44571117 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.05188296 0.00000000 -0.00746332 -0.44516119 0.00000000
|
||
67 0.55204857 0.00000000 -0.99664048 0.01670912 0.00000000
|
||
68 0.00000000 0.25667875 0.00000000 0.00000000 0.44188615
|
||
69 0.24754349 0.00000000 -0.44516119 0.00746332 0.00000000
|
||
70 0.00000000 0.56509113 0.00000000 0.00000000 0.99615221
|
||
11 12 13 14 15
|
||
1 -2.65767086 -0.96910143 0.00000000 0.00000000 0.36013455
|
||
2 -1.23249024 -0.55795421 0.00000000 0.00000000 0.01954561
|
||
3 6.23511069 2.60289285 0.00000000 0.00000000 -0.55448784
|
||
4 -0.61564215 -0.42616957 0.00000000 0.00000000 -0.07690227
|
||
5 0.00000000 0.00000000 -1.99414738 -0.34584367 0.00000000
|
||
6 0.00000000 0.00000000 0.34584367 -1.99414738 0.00000000
|
||
7 -0.06644450 0.24355090 0.00000000 0.00000000 -1.71651153
|
||
8 0.00000000 0.00000000 7.57320652 1.31341624 0.00000000
|
||
9 0.00000000 0.00000000 -1.31341624 7.57320652 0.00000000
|
||
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66 -0.73498070 2.04259010 0.00000000 0.00000000 0.00000000
|
||
67 4.55538558 1.63915436 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.91868207 -0.00965629 0.03676127
|
||
69 2.04259010 0.73498070 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.27301529 -0.03146972 0.09186130
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.05339042 0.74029407 -0.00478171 0.00074882 0.00000000
|
||
2 0.00493653 0.02087271 -0.00938716 0.36462896 0.00000000
|
||
3 0.01569605 -0.77689284 0.17273495 -3.03946938 0.00000000
|
||
4 0.00840117 0.93233754 0.30238799 2.06700685 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04044035
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.38359015
|
||
7 -0.00054355 0.00462709 0.06843304 -0.06216248 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.14725218
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.39673580
|
||
10 -0.00040567 -0.01821324 -0.25230316 0.22086405 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.07589888
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.71992606
|
||
13 -0.00439129 0.00757196 0.15333844 -0.12472109 0.00000000
|
||
14 -0.00025860 0.00884542 -0.00277256 0.02618863 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026243
|
||
17 -0.00025860 0.00884542 -0.00277256 0.02618863 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00248924
|
||
19 -0.00022318 0.00830027 -0.00233843 0.02332565 0.00000000
|
||
20 -0.00016016 0.07689885 -0.02099746 0.32178870 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00149966
|
||
23 -0.00016016 0.07689885 -0.02099746 0.32178870 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01422476
|
||
25 -0.00148477 0.07892326 -0.01613829 0.33143509 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.05913709
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.25085772
|
||
28 -0.00012567 0.00305562 0.04691353 -0.04124627 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02644691
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02651760
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.56093491
|
||
33 -0.00012567 0.00305562 0.04691353 -0.04124627 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.25152821
|
||
35 -0.00031370 0.00704906 0.10065734 -0.08990507 0.00000000
|
||
36 -1.00451937 -0.16365515 -0.10496034 0.09010793 0.00000000
|
||
37 0.00592888 -0.00354829 -0.25087418 -0.03044867 0.00000000
|
||
38 0.00585606 -0.03079444 2.67276879 0.20187686 0.00000000
|
||
39 0.00194660 -0.16200434 -2.18203156 -0.56573289 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.06467998
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61351109
|
||
42 0.00063358 -0.00151185 -0.04330656 0.11259897 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.23347592
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 2.21459662
|
||
45 -0.00225227 -0.00254262 0.15010626 -0.40790691 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.13142530
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.24661261
|
||
48 0.00245451 -0.01562810 -0.10191759 0.26391495 0.00000000
|
||
49 -0.00076186 0.00047673 -0.02472131 -0.00014929 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00013843
|
||
52 -0.00076186 0.00047673 -0.02472131 -0.00014929 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131302
|
||
54 -0.00064951 0.00044530 -0.02252779 -0.00059241 0.00000000
|
||
55 -0.00045994 0.00192988 -0.27674893 -0.01624213 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00085753
|
||
58 -0.00045994 0.00192988 -0.27674893 -0.01624213 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00813396
|
||
60 -0.00108677 0.00260718 -0.28309528 -0.02450435 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.09418049
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.39951078
|
||
63 0.00035956 0.00013420 -0.02863462 0.07541796 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.04211880
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.04216145
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.89333327
|
||
68 0.00035956 0.00013420 -0.02863462 0.07541796 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.39991536
|
||
70 0.00089514 -0.00080973 -0.06210961 0.16419722 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.13479445 0.00000000 0.00000000 0.22989966
|
||
2 0.00000000 -0.10891240 0.00000000 0.00000000 0.05164546
|
||
3 0.00000000 0.67237619 0.00000000 0.00000000 -0.61626751
|
||
4 0.00000000 -0.30960543 0.00000000 0.00000000 0.76088000
|
||
5 -0.38359015 0.00000000 0.16812961 -0.66346078 0.00000000
|
||
6 -0.04044035 0.00000000 -0.66346078 -0.16812961 0.00000000
|
||
7 0.00000000 -0.38819429 0.00000000 0.00000000 0.69058735
|
||
8 1.39673580 0.00000000 -0.61233409 2.41634809 0.00000000
|
||
9 0.14725218 0.00000000 2.41634809 0.61233409 0.00000000
|
||
10 0.00000000 1.40015986 0.00000000 0.00000000 -2.53241929
|
||
11 -0.71992606 0.00000000 0.33632955 -1.32719913 0.00000000
|
||
12 -0.07589888 0.00000000 -1.32719913 -0.33632955 0.00000000
|
||
13 0.00000000 -0.76262480 0.00000000 0.00000000 1.60492023
|
||
14 0.00000000 -0.00146831 0.00000000 0.00000000 0.00479825
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00248924 0.00000000 0.00053990 -0.00213050 0.00000000
|
||
17 0.00000000 -0.00146831 0.00000000 0.00000000 0.00479825
|
||
18 0.00026243 0.00000000 -0.00213050 -0.00053990 0.00000000
|
||
19 0.00000000 -0.00964000 0.00000000 0.00000000 0.00712765
|
||
20 0.00000000 -0.08430390 0.00000000 0.00000000 0.06740049
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01422476 0.00000000 -0.00299274 0.01180975 0.00000000
|
||
23 0.00000000 -0.08430390 0.00000000 0.00000000 0.06740049
|
||
24 -0.00149966 0.00000000 0.01180975 0.00299274 0.00000000
|
||
25 0.00000000 -0.05706875 0.00000000 0.00000000 0.03639560
|
||
26 -0.56093491 0.00000000 0.24485736 -0.96623823 0.00000000
|
||
27 -0.02644691 0.00000000 -0.43211487 -0.10950354 0.00000000
|
||
28 0.00000000 -0.25667875 0.00000000 0.00000000 0.44188615
|
||
29 -0.25085772 0.00000000 0.10950354 -0.43211487 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.25152821 0.00000000 0.10936842 -0.43158167 0.00000000
|
||
32 -0.05913709 0.00000000 -0.96623823 -0.24485736 0.00000000
|
||
33 0.00000000 -0.25667875 0.00000000 0.00000000 0.44188615
|
||
34 -0.02651760 0.00000000 -0.43158167 -0.10936842 0.00000000
|
||
35 0.00000000 -0.56509113 0.00000000 0.00000000 0.99615221
|
||
36 0.00000000 0.06861513 0.00000000 0.00000000 -0.33683003
|
||
37 0.00000000 -0.04652494 0.00000000 0.00000000 -0.09381924
|
||
38 0.00000000 0.33674999 0.00000000 0.00000000 0.84609138
|
||
39 0.00000000 -0.20040627 0.00000000 0.00000000 -0.78683943
|
||
40 -0.61351109 0.00000000 -0.09169517 0.36184078 0.00000000
|
||
41 -0.06467998 0.00000000 0.36184078 0.09169517 0.00000000
|
||
42 0.00000000 0.45137249 0.00000000 0.00000000 0.57265812
|
||
43 2.21459662 0.00000000 0.33068573 -1.30492788 0.00000000
|
||
44 0.23347592 0.00000000 -1.30492788 -0.33068573 0.00000000
|
||
45 0.00000000 -1.61375708 0.00000000 0.00000000 -2.08746816
|
||
46 -1.24661261 0.00000000 -0.20059108 0.79155788 0.00000000
|
||
47 -0.13142530 0.00000000 0.79155788 0.20059108 0.00000000
|
||
48 0.00000000 0.96751853 0.00000000 0.00000000 1.41660338
|
||
49 0.00000000 0.00074223 0.00000000 0.00000000 -0.00704335
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00131302 0.00000000 0.00093177 -0.00367686 0.00000000
|
||
52 0.00000000 0.00074223 0.00000000 0.00000000 -0.00704335
|
||
53 -0.00013843 0.00000000 -0.00367686 -0.00093177 0.00000000
|
||
54 0.00000000 -0.00782732 0.00000000 0.00000000 -0.00883702
|
||
55 0.00000000 -0.04754189 0.00000000 0.00000000 -0.09863804
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00813396 0.00000000 -0.00540728 0.02133782 0.00000000
|
||
58 0.00000000 -0.04754189 0.00000000 0.00000000 -0.09863804
|
||
59 0.00085753 0.00000000 0.02133782 0.00540728 0.00000000
|
||
60 0.00000000 -0.01551462 0.00000000 0.00000000 -0.06146011
|
||
61 -0.89333327 0.00000000 -0.13289548 0.52442243 0.00000000
|
||
62 -0.04211880 0.00000000 0.23452884 0.05943266 0.00000000
|
||
63 0.00000000 0.29579882 0.00000000 0.00000000 0.36351060
|
||
64 -0.39951078 0.00000000 -0.05943266 0.23452884 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.39991536 0.00000000 -0.05915878 0.23344804 0.00000000
|
||
67 -0.09418049 0.00000000 0.52442243 0.13289548 0.00000000
|
||
68 0.00000000 0.29579882 0.00000000 0.00000000 0.36351060
|
||
69 -0.04216145 0.00000000 0.23344804 0.05915878 0.00000000
|
||
70 0.00000000 0.65398568 0.00000000 0.00000000 0.82260246
|
||
11 12 13 14 15
|
||
1 -0.99328079 2.74471159 0.00000000 0.00000000 -0.54751077
|
||
2 -0.34209481 1.28347016 0.00000000 0.00000000 -0.08746013
|
||
3 1.92558099 -6.38388815 0.00000000 0.00000000 0.96358249
|
||
4 -0.01268368 0.64007880 0.00000000 0.00000000 -0.17259296
|
||
5 0.00000000 0.00000000 0.20185620 0.65120280 0.00000000
|
||
6 0.00000000 0.00000000 -0.65120280 0.20185620 0.00000000
|
||
7 -0.23350338 -0.08261656 0.00000000 0.00000000 0.85614214
|
||
8 0.00000000 0.00000000 -0.76188166 -2.45788563 0.00000000
|
||
9 0.00000000 0.00000000 2.45788563 -0.76188166 0.00000000
|
||
10 0.86371227 0.31319073 0.00000000 0.00000000 -3.13677198
|
||
11 0.00000000 0.00000000 0.11484528 0.37049921 0.00000000
|
||
12 0.00000000 0.00000000 -0.37049921 0.11484528 0.00000000
|
||
13 -0.33827108 -0.18266194 0.00000000 0.00000000 0.45317652
|
||
14 -0.01719042 0.05741429 0.00000000 0.00000000 -0.05700786
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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|
||
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|
||
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||
19 -0.02643400 0.05446889 0.00000000 0.00000000 0.06922541
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||
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||
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||
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|
||
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|
||
24 0.00000000 0.00000000 -0.20272105 0.06283834 0.00000000
|
||
25 -0.23177085 0.97926318 0.00000000 0.00000000 -0.63727583
|
||
26 0.00000000 0.00000000 0.29898882 0.96455968 0.00000000
|
||
27 0.00000000 0.00000000 -0.43136420 0.13371187 0.00000000
|
||
28 -0.15031274 -0.04958858 0.00000000 0.00000000 0.59128478
|
||
29 0.00000000 0.00000000 0.13371187 0.43136420 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.13482991 0.43497109 0.00000000
|
||
32 0.00000000 0.00000000 -0.96455968 0.29898882 0.00000000
|
||
33 -0.15031274 -0.04958858 0.00000000 0.00000000 0.59128478
|
||
34 0.00000000 0.00000000 -0.43497109 0.13482991 0.00000000
|
||
35 -0.34055022 -0.11730375 0.00000000 0.00000000 1.27459556
|
||
36 -2.65767086 -0.96910143 0.00000000 0.00000000 -0.36013455
|
||
37 -1.23249024 -0.55795421 0.00000000 0.00000000 -0.01954561
|
||
38 6.23511069 2.60289285 0.00000000 0.00000000 0.55448784
|
||
39 -0.61564215 -0.42616957 0.00000000 0.00000000 0.07690227
|
||
40 0.00000000 0.00000000 0.59923359 1.93317115 0.00000000
|
||
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|
||
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|
||
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|
||
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|
||
45 -0.24369955 0.90820286 0.00000000 0.00000000 6.45017072
|
||
46 0.00000000 0.00000000 0.42551084 1.37272891 0.00000000
|
||
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|
||
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|
||
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|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
||
52 -0.05325744 -0.02379219 0.00000000 0.00000000 -0.05720102
|
||
53 0.00000000 0.00000000 -0.01606218 0.00497886 0.00000000
|
||
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|
||
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|
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|
||
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|
||
58 -0.89484390 -0.34619098 0.00000000 0.00000000 0.21443486
|
||
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|
||
60 -0.87733873 -0.45267720 0.00000000 0.00000000 -0.68739375
|
||
61 0.00000000 0.00000000 0.88562207 2.85708120 0.00000000
|
||
62 0.00000000 0.00000000 -1.27772556 0.39606223 0.00000000
|
||
63 0.04541903 -0.15540485 0.00000000 0.00000000 -1.14871225
|
||
64 0.00000000 0.00000000 0.39606223 1.27772556 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.39672608 1.27986720 0.00000000
|
||
67 0.00000000 0.00000000 -2.85708120 0.88562207 0.00000000
|
||
68 0.04541903 -0.15540485 0.00000000 0.00000000 -1.14871225
|
||
69 0.00000000 0.00000000 -1.27986720 0.39672608 0.00000000
|
||
70 0.09982258 -0.35395075 0.00000000 0.00000000 -2.53566127
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.03883460 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.02348912 0.00000000 0.00000000
|
||
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|
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|
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5 -1.97055223 -0.38907675 0.00000000 0.73799211 0.05520911
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|
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7 0.00000000 0.00000000 1.63124553 0.00000000 0.00000000
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8 7.44613299 1.47020577 0.00000000 -2.79537383 -0.20912163
|
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|
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10 0.00000000 0.00000000 -6.19221584 0.00000000 0.00000000
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12 0.27516718 -1.39363580 0.00000000 -0.04264652 0.57006523
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13 0.00000000 0.00000000 1.48759062 0.00000000 0.00000000
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|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 -0.00045914 -0.00009066 0.00000000 0.09824993 0.00735007
|
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17 0.00000000 0.00000000 -0.02723084 0.00000000 0.00000000
|
||
18 0.00009066 -0.00045914 0.00000000 -0.00735007 0.09824993
|
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|
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20 0.00000000 0.00000000 0.16218057 0.00000000 0.00000000
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00931273 0.00183876 0.00000000 -0.67026321 -0.05014232
|
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||
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|
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|
||
26 -2.90697836 -0.57396992 0.00000000 1.09016764 0.08155533
|
||
27 0.25668715 -1.30004024 0.00000000 -0.03647265 0.48753779
|
||
28 0.00000000 0.00000000 1.06385960 0.00000000 0.00000000
|
||
29 -1.30004024 -0.25668715 0.00000000 0.48753779 0.03647265
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.30107081 -0.25689063 0.00000000 0.48077301 0.03596658
|
||
32 0.57396992 -2.90697836 0.00000000 -0.08155533 1.09016764
|
||
33 0.00000000 0.00000000 1.06385960 0.00000000 0.00000000
|
||
34 0.25689063 -1.30107081 0.00000000 -0.03596658 0.48077301
|
||
35 0.00000000 0.00000000 2.39086268 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.33676594 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.07369898 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.66336278 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.41522110 0.00000000 0.00000000
|
||
40 0.83313878 0.16449954 0.00000000 0.31892420 0.02385869
|
||
41 -0.16449954 0.83313878 0.00000000 -0.02385869 0.31892420
|
||
42 0.00000000 0.00000000 1.32825747 0.00000000 0.00000000
|
||
43 -3.16695565 -0.62530128 0.00000000 -1.21488922 -0.09088574
|
||
44 0.62530128 -3.16695565 0.00000000 0.09088574 -1.21488922
|
||
45 0.00000000 0.00000000 -5.14362200 0.00000000 0.00000000
|
||
46 0.67970162 0.13420406 0.00000000 0.25317556 0.01894004
|
||
47 -0.13420406 0.67970162 0.00000000 -0.01894004 0.25317556
|
||
48 0.00000000 0.00000000 1.32340197 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.02129988 0.00000000 0.00000000
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50 0.20045827 0.00055714 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.05750709 0.73369189 0.00000000
|
||
52 -0.00048250 0.17360195 0.00000000 0.00000000 -0.41839021
|
||
53 0.00000000 0.00000000 0.73369189 -0.05750709 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.88554426
|
||
55 -0.00024084 0.08665321 0.00000000 0.00000000 0.35936273
|
||
56 -0.10005850 -0.00027810 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.02982588 -0.38052712 0.00000000
|
||
58 0.00024084 -0.08665321 0.00000000 0.00000000 0.35936273
|
||
59 0.00000000 0.00000000 -0.38052712 0.02982588 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.47835537
|
||
61 0.00000000 0.00000000 0.00838393 0.10696460 0.00000000
|
||
62 0.00000000 0.00000000 0.04783602 -0.00374941 0.00000000
|
||
63 0.00000574 -0.00206410 0.00000000 0.00000000 0.19613373
|
||
64 0.00000000 0.00000000 0.00374941 0.04783602 0.00000000
|
||
65 0.00238341 0.00000662 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00575145 0.07337866 0.00000000
|
||
67 0.00000000 0.00000000 0.10696460 -0.00838393 0.00000000
|
||
68 -0.00000574 0.00206410 0.00000000 0.00000000 0.19613373
|
||
69 0.00000000 0.00000000 0.07337866 -0.00575145 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.63039455
|
||
61 62 63 64 65
|
||
1 -2.75706560 1.32781689 0.00000000 0.00000000 -14.42982056
|
||
2 0.73019813 -0.25218406 0.00000000 0.00000000 3.16598135
|
||
3 1.73658110 -0.97368650 0.00000000 0.00000000 9.65495088
|
||
4 0.76633465 -0.28530702 0.00000000 0.00000000 3.78062922
|
||
5 0.00000000 0.00000000 -0.22987844 -0.33194664 0.00000000
|
||
6 0.00000000 0.00000000 0.33194664 -0.22987844 0.00000000
|
||
7 0.70334218 -0.47094280 0.00000000 0.00000000 -0.17360720
|
||
8 0.00000000 0.00000000 1.59808556 2.30765065 0.00000000
|
||
9 0.00000000 0.00000000 -2.30765065 1.59808556 0.00000000
|
||
10 -4.61213842 3.28229691 0.00000000 0.00000000 1.25164806
|
||
11 0.00000000 0.00000000 -0.10212276 -0.14746623 0.00000000
|
||
12 0.00000000 0.00000000 0.14746623 -0.10212276 0.00000000
|
||
13 0.31637387 -0.26179095 0.00000000 0.00000000 -0.06146641
|
||
14 0.09426670 -0.09401965 0.00000000 0.00000000 0.61011030
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01064528 -0.01537188 0.00000000
|
||
17 0.09426670 -0.09401965 0.00000000 0.00000000 0.61011030
|
||
18 0.00000000 0.00000000 0.01537188 -0.01064528 0.00000000
|
||
19 0.03489793 0.01785198 0.00000000 0.00000000 0.56723312
|
||
20 -0.17936655 0.13892906 0.00000000 0.00000000 -0.97714578
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01236897 0.01786091 0.00000000
|
||
23 -0.17936655 0.13892906 0.00000000 0.00000000 -0.97714578
|
||
24 0.00000000 0.00000000 -0.01786091 0.01236897 0.00000000
|
||
25 -0.17643263 0.03522462 0.00000000 0.00000000 -0.93452277
|
||
26 0.00000000 0.00000000 -0.90910040 -1.31274957 0.00000000
|
||
27 0.00000000 0.00000000 0.58707945 -0.40656206 0.00000000
|
||
28 1.14391771 -0.81200333 0.00000000 0.00000000 -0.32539578
|
||
29 0.00000000 0.00000000 -0.40656206 -0.58707945 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.40126371 -0.57942859 0.00000000
|
||
32 0.00000000 0.00000000 1.31274957 -0.90910040 0.00000000
|
||
33 1.14391771 -0.81200333 0.00000000 0.00000000 -0.32539578
|
||
34 0.00000000 0.00000000 0.57942859 -0.40126371 0.00000000
|
||
35 2.57469777 -1.86640784 0.00000000 0.00000000 -0.71391433
|
||
36 -9.58628561 -11.22973637 0.00000000 0.00000000 0.23679948
|
||
37 2.18182674 2.43303809 0.00000000 0.00000000 0.04284604
|
||
38 6.36821767 7.56205509 0.00000000 0.00000000 -0.28146621
|
||
39 2.53719891 2.92103725 0.00000000 0.00000000 0.00915440
|
||
40 0.00000000 0.00000000 -0.74307861 -1.07301253 0.00000000
|
||
41 0.00000000 0.00000000 1.07301253 -0.74307861 0.00000000
|
||
42 -0.82366882 0.68660089 0.00000000 0.00000000 0.11244403
|
||
43 0.00000000 0.00000000 4.89867630 7.07373487 0.00000000
|
||
44 0.00000000 0.00000000 -7.07373487 4.89867630 0.00000000
|
||
45 5.28876733 -4.53971901 0.00000000 0.00000000 -0.87658653
|
||
46 0.00000000 0.00000000 -0.36197433 -0.52269436 0.00000000
|
||
47 0.00000000 0.00000000 0.52269436 -0.36197433 0.00000000
|
||
48 -0.41579743 0.31903057 0.00000000 0.00000000 0.09791563
|
||
49 0.40467433 0.47161284 0.00000000 0.00000000 -0.05336599
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00045327 -0.00065452 0.00000000
|
||
52 0.40467433 0.47161284 0.00000000 0.00000000 -0.05336599
|
||
53 0.00000000 0.00000000 0.00065452 -0.00045327 0.00000000
|
||
54 0.29693453 0.47961690 0.00000000 0.00000000 0.01359599
|
||
55 -0.66757949 -0.76033061 0.00000000 0.00000000 0.06143186
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00070718 -0.00102118 0.00000000
|
||
58 -0.66757949 -0.76033061 0.00000000 0.00000000 0.06143186
|
||
59 0.00000000 0.00000000 0.00102118 -0.00070718 0.00000000
|
||
60 -0.60068970 -0.74926478 0.00000000 0.00000000 -0.02752428
|
||
61 0.00000000 0.00000000 -2.74576060 -3.96490425 0.00000000
|
||
62 0.00000000 0.00000000 1.77315908 -1.22794147 0.00000000
|
||
63 -1.30024289 1.13618030 0.00000000 0.00000000 0.21475536
|
||
64 0.00000000 0.00000000 -1.22794147 -1.77315908 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.22728991 -1.77221823 0.00000000
|
||
67 0.00000000 0.00000000 3.96490425 -2.74576060 0.00000000
|
||
68 -1.30024289 1.13618030 0.00000000 0.00000000 0.21475536
|
||
69 0.00000000 0.00000000 1.77221823 -1.22728991 0.00000000
|
||
70 -2.94480388 2.54481194 0.00000000 0.00000000 0.51576923
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.32272722 -53.47619788 -55.48770871
|
||
2 0.00000000 0.00000000 -0.01388138 25.93087993 26.77338416
|
||
3 0.00000000 0.00000000 -0.14297152 31.49228479 32.97230194
|
||
4 0.00000000 0.00000000 -0.23304488 15.09805772 15.45244454
|
||
5 -1.30953376 -0.16014785 0.00000000 0.00000000 0.00000000
|
||
6 0.16014785 -1.30953376 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.30655725 0.03977540 0.03691185
|
||
8 8.59894453 1.05159754 0.00000000 0.00000000 0.00000000
|
||
9 -1.05159754 8.59894453 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 7.82044277 -0.10800322 -0.17113081
|
||
11 -0.65583326 -0.08020434 0.00000000 0.00000000 0.00000000
|
||
12 0.08020434 -0.65583326 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.73861356 -0.00619940 0.08321068
|
||
14 0.00000000 0.00000000 -0.04059594 -3.46085027 -3.57298429
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01497153 0.00183092 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04059594 -3.46085027 -3.57298429
|
||
18 -0.00183092 0.01497153 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.05375054 -3.47133150 -3.59501919
|
||
20 0.00000000 0.00000000 0.01485678 -3.23044620 -3.42485168
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01493151 -0.00182603 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01485678 -3.23044620 -3.42485168
|
||
24 0.00182603 -0.01493151 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.01161120 -3.26237064 -3.33851414
|
||
26 -4.80551675 -0.58768487 0.00000000 0.00000000 0.00000000
|
||
27 0.26282066 -2.14909243 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.91868207 0.00965629 0.03676127
|
||
29 -2.14909243 -0.26282066 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -2.15474646 -0.26351212 0.00000000 0.00000000 0.00000000
|
||
32 0.58768487 -4.80551675 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.91868207 0.00965629 0.03676127
|
||
34 0.26351212 -2.15474646 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.27301529 0.03146972 0.09186130
|
||
36 0.00000000 0.00000000 -0.24329712 -54.46208556 54.51683143
|
||
37 0.00000000 0.00000000 -0.01480704 26.40719065 -26.30329873
|
||
38 0.00000000 0.00000000 0.09643154 32.07890104 -32.40117023
|
||
39 0.00000000 0.00000000 0.21089810 15.37243185 -15.17825240
|
||
40 0.49653871 0.06072360 0.00000000 0.00000000 0.00000000
|
||
41 -0.06072360 0.49653871 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.16158065 -0.04051308 0.03621286
|
||
43 -3.11979034 -0.38153099 0.00000000 0.00000000 0.00000000
|
||
44 0.38153099 -3.11979034 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.81894043 0.11145868 -0.16917145
|
||
46 0.26509795 0.03241983 0.00000000 0.00000000 0.00000000
|
||
47 -0.03241983 0.26509795 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.66499582 0.00468246 0.08331054
|
||
49 0.00000000 0.00000000 0.03718409 -3.52453930 3.51037713
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.02290646 0.00280132 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03718409 -3.52453930 3.51037713
|
||
53 -0.00280132 0.02290646 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.06413903 -3.53537633 3.53221486
|
||
55 0.00000000 0.00000000 -0.00652812 -3.29165150 3.36652102
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.02565053 -0.00313690 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00652812 -3.29165150 3.36652102
|
||
59 0.00313690 -0.02565053 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.01172682 -3.32205909 3.27962665
|
||
61 1.72081065 0.21044446 0.00000000 0.00000000 0.00000000
|
||
62 -0.09411362 0.76956992 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634
|
||
64 0.76956992 0.09411362 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.78016273 0.09540906 0.00000000 0.00000000 0.00000000
|
||
67 -0.21044446 1.72081065 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634
|
||
69 -0.09540906 0.78016273 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.70971570 -0.03332613 0.09127269
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49940656
|
||
2 0.05445108
|
||
3 0.25208143
|
||
4 0.35152368
|
||
5 0.44979481
|
||
6 0.44979481
|
||
7 0.47434642
|
||
8 0.58230270
|
||
9 0.58230270
|
||
10 0.79927355
|
||
11 1.12440681
|
||
12 1.23884820
|
||
13 1.81357281
|
||
14 1.81357281
|
||
15 1.86043173
|
||
16 1.89138055
|
||
17 1.89138055
|
||
18 1.94302575
|
||
19 2.02149693
|
||
20 2.02149693
|
||
21 2.03908065
|
||
22 2.06529091
|
||
23 2.06529091
|
||
24 2.11455458
|
||
25 2.11455458
|
||
26 2.22869081
|
||
27 2.22869081
|
||
28 2.68064674
|
||
29 3.08901049
|
||
30 3.16057657
|
||
31 4.38162991
|
||
32 4.42992939
|
||
33 4.42992939
|
||
34 4.49988607
|
||
35 4.49988607
|
||
36 4.72360001
|
||
37 6.05013597
|
||
38 6.05412593
|
||
39 6.05412593
|
||
40 6.05420193
|
||
41 6.05420193
|
||
42 6.05486635
|
||
43 6.05486635
|
||
44 6.08537861
|
||
45 6.08537861
|
||
46 6.08542194
|
||
47 6.08542194
|
||
48 6.09336827
|
||
49 6.09336827
|
||
50 6.14841707
|
||
51 8.04868142
|
||
52 8.08128989
|
||
53 8.08128989
|
||
54 8.11839243
|
||
55 8.11839243
|
||
56 8.16431123
|
||
57 8.16431123
|
||
58 8.22933932
|
||
59 8.22933932
|
||
60 8.57101056
|
||
61 9.64205149
|
||
62 9.66601139
|
||
63 9.69875381
|
||
64 9.69875381
|
||
65 9.71962994
|
||
66 9.75246210
|
||
67 9.75246210
|
||
68 9.91037972
|
||
69 22.26698559
|
||
70 22.91831539
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49940656
|
||
2 0.05445108
|
||
3 0.25208143
|
||
4 0.35152368
|
||
5 0.44979481
|
||
6 0.44979481
|
||
7 0.47434642
|
||
8 0.58230270
|
||
9 0.58230270
|
||
10 0.79927355
|
||
11 1.12440681
|
||
12 1.23884820
|
||
13 1.81357281
|
||
14 1.81357281
|
||
15 1.86043173
|
||
16 1.89138055
|
||
17 1.89138055
|
||
18 1.94302575
|
||
19 2.02149693
|
||
20 2.02149693
|
||
21 2.03908065
|
||
22 2.06529091
|
||
23 2.06529091
|
||
24 2.11455458
|
||
25 2.11455458
|
||
26 2.22869081
|
||
27 2.22869081
|
||
28 2.68064674
|
||
29 3.08901049
|
||
30 3.16057657
|
||
31 4.38162991
|
||
32 4.42992939
|
||
33 4.42992939
|
||
34 4.49988607
|
||
35 4.49988607
|
||
36 4.72360001
|
||
37 6.05013597
|
||
38 6.05412593
|
||
39 6.05412593
|
||
40 6.05420193
|
||
41 6.05420193
|
||
42 6.05486635
|
||
43 6.05486635
|
||
44 6.08537861
|
||
45 6.08537861
|
||
46 6.08542194
|
||
47 6.08542194
|
||
48 6.09336827
|
||
49 6.09336827
|
||
50 6.14841707
|
||
51 8.04868142
|
||
52 8.08128989
|
||
53 8.08128989
|
||
54 8.11839243
|
||
55 8.11839243
|
||
56 8.16431123
|
||
57 8.16431123
|
||
58 8.22933932
|
||
59 8.22933932
|
||
60 8.57101056
|
||
61 9.64205149
|
||
62 9.66601139
|
||
63 9.69875381
|
||
64 9.69875381
|
||
65 9.71962994
|
||
66 9.75246210
|
||
67 9.75246210
|
||
68 9.91037972
|
||
69 22.26698559
|
||
70 22.91831539
|
||
|
||
Total CPU time for UHF = 1.933 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.853 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 | 0.559675 | 15.229541 |
|
||
| 2 | 0.569045 | 15.484496 |
|
||
| 3 | 0.787509 | 21.429208 |
|
||
| 4 | 0.798427 | 21.726317 |
|
||
| 5 | 0.853525 | 23.225587 |
|
||
| 6 | 0.858979 | 23.374015 |
|
||
| 7 | 0.977418 | 26.596897 |
|
||
| 8 | 0.977418 | 26.596897 |
|
||
| 9 | 1.002958 | 27.291891 |
|
||
| 10 | 1.004775 | 27.341318 |
|
||
| 11 | 1.004775 | 27.341318 |
|
||
| 12 | 1.030664 | 28.045800 |
|
||
| 13 | 1.101929 | 29.985011 |
|
||
| 14 | 1.101929 | 29.985011 |
|
||
| 15 | 1.108637 | 30.167557 |
|
||
| 16 | 1.108637 | 30.167557 |
|
||
| 17 | 1.322813 | 35.995584 |
|
||
| 18 | 1.328679 | 36.155203 |
|
||
| 19 | 1.679367 | 45.697907 |
|
||
| 20 | 1.691222 | 46.020507 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.589545 -13.589545| 0.103728 0.103728| 0.957930 0.957930| -13.490180 -13.490180|
|
||
| 2| 1.481689 1.481689| -0.861398 -0.861398| 0.977666 0.977666| 0.639530 0.639530|
|
||
| 3| 6.859485 6.859485| -0.173063 -0.173063| 0.993008 0.993008| 6.687632 6.687632|
|
||
| 4| 9.565446 9.565446| -0.967691 -0.967691| 0.967664 0.967664| 8.629047 8.629047|
|
||
| 5| 12.239540 12.239540| -0.416441 -0.416441| 0.985455 0.985455| 11.829157 11.829157|
|
||
| 6| 12.239540 12.239540| -0.416441 -0.416441| 0.985455 0.985455| 11.829157 11.829157|
|
||
| 7| 12.907623 12.907623| -0.714290 -0.714290| 0.961155 0.961155| 12.221081 12.221081|
|
||
| 8| 15.845264 15.845264| -0.629133 -0.629133| 0.973905 0.973905| 15.232548 15.232548|
|
||
| 9| 15.845264 15.845264| -0.629133 -0.629133| 0.973905 0.973905| 15.232548 15.232548|
|
||
| 10| 21.749341 21.749341| -0.804078 -0.804078| 0.919711 0.919711| 21.009821 21.009821|
|
||
| 11| 30.596668 30.596668| -1.055890 -1.055890| 0.360091 0.360091| 30.216451 30.216451|
|
||
| 12| 33.710777 33.710777| -0.943909 -0.943909| 0.500712 0.500712| 33.238150 33.238150|
|
||
| 13| 49.349830 49.349830| -0.781002 -0.781002| 0.786873 0.786873| 48.735280 48.735280|
|
||
| 14| 49.349830 49.349830| -0.781002 -0.781002| 0.786873 0.786873| 48.735280 48.735280|
|
||
| 15| 50.624926 50.624926| -0.349965 -0.349965| 0.784424 0.784424| 50.350405 50.350405|
|
||
| 16| 51.467086 51.467086| -1.244022 -1.244022| 0.530346 0.530346| 50.807324 50.807324|
|
||
| 17| 51.467086 51.467086| -1.244022 -1.244022| 0.530346 0.530346| 50.807324 50.807324|
|
||
| 18| 52.872424 52.872424| -0.954812 -0.954812| 0.825295 0.825295| 52.084422 52.084422|
|
||
| 19| 55.007733 55.007733| -0.391356 -0.391356| 0.866560 0.866560| 54.668600 54.668600|
|
||
| 20| 55.007733 55.007733| -0.391356 -0.391356| 0.866560 0.866560| 54.668600 54.668600|
|
||
| 21| 55.486211 55.486211| -0.825033 -0.825033| 0.544147 0.544147| 55.037272 55.037272|
|
||
| 22| 56.199428 56.199428| -0.639177 -0.639177| 0.947142 0.947142| 55.594037 55.594037|
|
||
| 23| 56.199428 56.199428| -0.639177 -0.639177| 0.947142 0.947142| 55.594037 55.594037|
|
||
| 24| 57.539961 57.539961| -0.742992 -0.742992| 0.942329 0.942329| 56.839818 56.839818|
|
||
| 25| 57.539961 57.539961| -0.742992 -0.742992| 0.942329 0.942329| 56.839818 56.839818|
|
||
| 26| 60.645766 60.645766| -1.148867 -1.148867| 0.484990 0.484990| 60.088577 60.088577|
|
||
| 27| 60.645766 60.645766| -1.148867 -1.148867| 0.484990 0.484990| 60.088577 60.088577|
|
||
| 28| 72.944113 72.944113| -0.899824 -0.899824| 0.459861 0.459861| 72.530319 72.530319|
|
||
| 29| 84.056257 84.056257| 0.231368 0.231368| 0.562178 0.562178| 84.186327 84.186327|
|
||
| 30| 86.003669 86.003669| -0.099531 -0.099531| 0.623586 0.623586| 85.941603 85.941603|
|
||
| 31| 119.230223 119.230223| -1.017944 -1.017944| 0.604001 0.604001| 118.615384 118.615384|
|
||
| 32| 120.544519 120.544519| -0.703108 -0.703108| 0.780976 0.780976| 119.995408 119.995408|
|
||
| 33| 120.544519 120.544519| -0.703108 -0.703108| 0.780976 0.780976| 119.995408 119.995408|
|
||
| 34| 122.448137 122.448137| -0.810299 -0.810299| 0.780575 0.780575| 121.815638 121.815638|
|
||
| 35| 122.448137 122.448137| -0.810299 -0.810299| 0.780575 0.780575| 121.815638 121.815638|
|
||
| 36| 128.535703 128.535703| -1.205700 -1.205700| 0.874518 0.874518| 127.481296 127.481296|
|
||
| 37| 164.632585 164.632585| -0.757225 -0.757225| 0.900754 0.900754| 163.950512 163.950512|
|
||
| 38| 164.741158 164.741158| -0.902975 -0.902975| 0.951891 0.951891| 163.881624 163.881624|
|
||
| 39| 164.741158 164.741158| -0.902975 -0.902975| 0.951891 0.951891| 163.881624 163.881624|
|
||
| 40| 164.743226 164.743226| -0.904471 -0.904471| 0.952428 0.952428| 163.881782 163.881782|
|
||
| 41| 164.743226 164.743226| -0.904471 -0.904471| 0.952428 0.952428| 163.881782 163.881782|
|
||
| 42| 164.761306 164.761306| -0.863787 -0.863787| 0.949330 0.949330| 163.941287 163.941287|
|
||
| 43| 164.761306 164.761306| -0.863787 -0.863787| 0.949330 0.949330| 163.941287 163.941287|
|
||
| 44| 165.591586 165.591586| -0.941118 -0.941118| 0.949828 0.949828| 164.697687 164.697687|
|
||
| 45| 165.591586 165.591586| -0.941118 -0.941118| 0.949828 0.949828| 164.697687 164.697687|
|
||
| 46| 165.592766 165.592766| -0.942072 -0.942072| 0.950390 0.950390| 164.697430 164.697430|
|
||
| 47| 165.592766 165.592766| -0.942072 -0.942072| 0.950390 0.950390| 164.697430 164.697430|
|
||
| 48| 165.808996 165.808996| -0.920516 -0.920516| 0.906290 0.906290| 164.974742 164.974742|
|
||
| 49| 165.808996 165.808996| -0.920516 -0.920516| 0.906290 0.906290| 164.974742 164.974742|
|
||
| 50| 167.306950 167.306950| -0.960519 -0.960519| 0.865282 0.865282| 166.475831 166.475831|
|
||
| 51| 219.015777 219.015777| -1.685884 -1.685884| 0.763904 0.763904| 217.727923 217.727923|
|
||
| 52| 219.903099 219.903099| -2.103687 -2.103687| 0.863801 0.863801| 218.085932 218.085932|
|
||
| 53| 219.903099 219.903099| -2.103687 -2.103687| 0.863801 0.863801| 218.085932 218.085932|
|
||
| 54| 220.912710 220.912710| -2.335691 -2.335691| 0.865572 0.865572| 218.891001 218.891001|
|
||
| 55| 220.912710 220.912710| -2.335691 -2.335691| 0.865572 0.865572| 218.891001 218.891001|
|
||
| 56| 222.162224 222.162224| -2.441164 -2.441164| 0.857759 0.857759| 220.068294 220.068294|
|
||
| 57| 222.162224 222.162224| -2.441164 -2.441164| 0.857759 0.857759| 220.068294 220.068294|
|
||
| 58| 223.931729 223.931729| -2.687280 -2.687280| 0.819533 0.819533| 221.729413 221.729413|
|
||
| 59| 223.931729 223.931729| -2.687280 -2.687280| 0.819533 0.819533| 221.729413 221.729413|
|
||
| 60| 233.229077 233.229077| -3.810556 -3.810556| 0.208082 0.208082| 232.436167 232.436167|
|
||
| 61| 262.373585 262.373585| -2.140087 -2.140087| 0.793817 0.793817| 260.674747 260.674747|
|
||
| 62| 263.025567 263.025567| -2.424261 -2.424261| 0.847471 0.847471| 260.971077 260.971077|
|
||
| 63| 263.916534 263.916534| -1.815932 -1.815932| 0.863452 0.863452| 262.348564 262.348564|
|
||
| 64| 263.916534 263.916534| -1.815932 -1.815932| 0.863452 0.863452| 262.348564 262.348564|
|
||
| 65| 264.484602 264.484602| -3.085735 -3.085735| 0.794142 0.794142| 262.034091 262.034091|
|
||
| 66| 265.378011 265.378011| -1.949318 -1.949318| 0.824685 0.824685| 263.770437 263.770437|
|
||
| 67| 265.378011 265.378011| -1.949318 -1.949318| 0.824685 0.824685| 263.770437 263.770437|
|
||
| 68| 269.675168 269.675168| -2.186258 -2.186258| 0.788123 0.788123| 267.952128 267.952128|
|
||
| 69| 605.915540 605.915540| -0.872771 -0.872771| 0.972289 0.972289| 605.066954 605.066954|
|
||
| 70| 623.639127 623.639127| -1.384145 -1.384145| 0.591428 0.591428| 622.820506 622.820506|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.490180 eV
|
||
UG0W0 LUMO energy: 0.639530 eV
|
||
UG0W0 HOMO-LUMO gap : 14.129711 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.031182 au
|
||
RPA@UG0W0 correlation energy: -0.029441 au
|
||
GM@UG0W0 total energy : -1.057728 au
|
||
GM@UG0W0 correlation energy: -0.055988 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.294145 | 8.004093 |
|
||
| 2 | 0.306068 | 8.328539 |
|
||
| 3 | 0.473098 | 12.873648 |
|
||
| 4 | 0.487079 | 13.254106 |
|
||
| 5 | 0.582212 | 15.842805 |
|
||
| 6 | 0.582212 | 15.842805 |
|
||
| 7 | 0.606876 | 16.513940 |
|
||
| 8 | 0.610550 | 16.613913 |
|
||
| 9 | 0.610887 | 16.623070 |
|
||
| 10 | 0.610887 | 16.623070 |
|
||
| 11 | 0.630340 | 17.152431 |
|
||
| 12 | 0.653798 | 17.790743 |
|
||
| 13 | 0.813673 | 22.141161 |
|
||
| 14 | 0.813673 | 22.141161 |
|
||
| 15 | 0.819929 | 22.311405 |
|
||
| 16 | 0.819929 | 22.311405 |
|
||
| 17 | 0.989427 | 26.923691 |
|
||
| 18 | 0.998480 | 27.170032 |
|
||
| 19 | 1.254290 | 34.130978 |
|
||
| 20 | 1.258933 | 34.257321 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.937111 0.878178 0.179188
|
||
3 0.000000 -0.000000 -0.503226 0.253236 0.079870
|
||
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
7 0.000000 -0.000000 -0.547257 0.299490 0.121169
|
||
8 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
9 0.724865 -1.122689 0.000000 1.785861 0.727306
|
||
10 -1.122689 -0.724865 -0.000000 1.785861 0.727306
|
||
11 -0.000000 -0.000000 0.726798 0.528236 0.221979
|
||
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 -0.003048 0.118842 0.000000 0.014133 0.007666
|
||
14 -0.118842 -0.003048 -0.000000 0.014133 0.007666
|
||
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 0.249568 0.062284 0.041460
|
||
19 0.000000 -0.000000 -0.031450 0.000989 0.000827
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.004093 eV f = 0.0000 <S**2> = 0.2147
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697803
|
||
1B -> 2B = -0.697803
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.328539 eV f = 0.1792 <S**2> = 0.1693
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697131
|
||
1B -> 2B = -0.697131
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.873648 eV f = 0.0799 <S**2> = 1.0639
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.694949
|
||
1B -> 3B = -0.694949
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.254106 eV f = 0.0000 <S**2> = 0.9995
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.703299
|
||
1B -> 3B = -0.703299
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.842805 eV f = 0.0000 <S**2> = 1.1166
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.233576
|
||
1A -> 6A = -0.644296
|
||
1A -> 8A = -0.170292
|
||
1B -> 5B = -0.684880
|
||
1B -> 8B = 0.171452
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.842805 eV f = 0.0000 <S**2> = 1.1166
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.644296
|
||
1A -> 6A = 0.233576
|
||
1A -> 9A = 0.170292
|
||
1B -> 6B = 0.684880
|
||
1B -> 9B = -0.171452
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.513940 eV f = 0.1212 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.104052
|
||
1A -> 3A = -0.107231
|
||
1A -> 4A = -0.576505
|
||
1A -> 7A = -0.377460
|
||
1B -> 2B = 0.104052
|
||
1B -> 3B = 0.107231
|
||
1B -> 4B = 0.576505
|
||
1B -> 7B = 0.377460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.613913 eV f = 0.0000 <S**2> = 0.9283
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.691979
|
||
1A -> 7A = -0.103099
|
||
1B -> 4B = -0.691979
|
||
1B -> 7B = -0.103099
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.623070 eV f = 0.7273 <S**2> = 0.9028
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.475093
|
||
1A -> 6A = 0.480334
|
||
1A -> 8A = 0.172472
|
||
1A -> 9A = -0.115498
|
||
1B -> 5B = -0.602870
|
||
1B -> 6B = 0.304929
|
||
1B -> 8B = 0.196698
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.623070 eV f = 0.7273 <S**2> = 0.9028
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.480334
|
||
1A -> 6A = 0.475093
|
||
1A -> 8A = 0.115498
|
||
1A -> 9A = 0.172472
|
||
1B -> 5B = -0.304929
|
||
1B -> 6B = -0.602870
|
||
1B -> 9B = 0.196698
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.152431 eV f = 0.2220 <S**2> = 0.9760
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.396609
|
||
1A -> 7A = 0.571870
|
||
1A -> 10A = -0.109861
|
||
1B -> 4B = 0.396609
|
||
1B -> 7B = -0.571870
|
||
1B -> 10B = -0.109861
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.790743 eV f = 0.0000 <S**2> = 0.7720
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.105137
|
||
1A -> 7A = 0.685333
|
||
1A -> 10A = -0.122143
|
||
1B -> 4B = -0.105137
|
||
1B -> 7B = 0.685333
|
||
1B -> 10B = 0.122143
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.141161 eV f = 0.0077 <S**2> = 1.0965
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.202501
|
||
1A -> 8A = -0.674814
|
||
1B -> 5B = -0.207433
|
||
1B -> 8B = -0.658764
|
||
1B -> 9B = -0.149074
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.141161 eV f = 0.0077 <S**2> = 1.0965
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.202501
|
||
1A -> 9A = 0.674814
|
||
1B -> 6B = 0.207433
|
||
1B -> 8B = -0.149074
|
||
1B -> 9B = 0.658764
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.311405 eV f = 0.0000 <S**2> = 0.8840
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.170131
|
||
1A -> 8A = 0.685307
|
||
1B -> 5B = -0.171155
|
||
1B -> 8B = -0.658717
|
||
1B -> 9B = -0.189323
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.311405 eV f = 0.0000 <S**2> = 0.8840
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.170131
|
||
1A -> 9A = 0.685307
|
||
1B -> 6B = -0.171155
|
||
1B -> 8B = 0.189323
|
||
1B -> 9B = -0.658717
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.923691 eV f = 0.0000 <S**2> = 1.1826
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.117709
|
||
1A -> 10A = 0.692094
|
||
1B -> 7B = 0.117709
|
||
1B -> 10B = -0.692094
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 27.170032 eV f = 0.0415 <S**2> = 0.8153
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.115975
|
||
1A -> 10A = -0.693046
|
||
1B -> 7B = 0.115975
|
||
1B -> 10B = -0.693046
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.130978 eV f = 0.0008 <S**2> = 1.0679
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.692702
|
||
1A -> 12A = 0.122015
|
||
1B -> 11B = -0.692702
|
||
1B -> 12B = -0.122015
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.257321 eV f = 0.0000 <S**2> = 0.9528
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.685960
|
||
1A -> 12A = -0.157093
|
||
1B -> 11B = -0.685960
|
||
1B -> 12B = -0.157093
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.114437
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0017405479
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.520 seconds
|
||
|
||
Total CPU time for QuAcK = 19.478 seconds
|
||
|