2716 lines
197 KiB
Plaintext
2716 lines
197 KiB
Plaintext
206 significant shell pairs computed in 0.000102 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.786056 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 7.2754455830
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------------------
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Nuclear repulsion energy = 0.1374486261
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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
|
||
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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|
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Total CPU time for reading integrals = 0.758 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 | -0.7777334691 | -0.3865904878 | 1.000000 |
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| 2 | -0.8700118313 | -0.4214873176 | 0.098354 |
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| 3 | -0.9736894818 | -0.5473106388 | 0.060798 |
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||
| 4 | -0.9969804440 | -0.5982743679 | 0.017754 |
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||
| 5 | -0.9995606886 | -0.6147972097 | 0.006569 |
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||
| 6 | -0.9998563185 | -0.6209677467 | 0.002645 |
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||
| 7 | -0.9998947779 | -0.6233819456 | 0.001056 |
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||
| 8 | -0.9999002417 | -0.6243348515 | 0.000420 |
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||
| 9 | -0.9999010546 | -0.6247111845 | 0.000166 |
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||
| 10 | -0.9999011781 | -0.6248596792 | 0.000066 |
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||
| 11 | -0.9999011971 | -0.6249182178 | 0.000026 |
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||
| 12 | -0.9999012000 | -0.6249412773 | 0.000010 |
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||
| 13 | -0.9999012005 | -0.6249503559 | 0.000004 |
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||
| 14 | -0.9999012005 | -0.6249539288 | 0.000002 |
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||
| 15 | -0.9999012006 | -0.6249553345 | 0.000001 |
|
||
| 16 | -0.9999012006 | -0.6249558875 | 0.000000 |
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||
| 17 | -0.9999012006 | -0.6249561050 | 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: -1.2748209498 au
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One-electron a energy: -0.6374104749 au
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||
One-electron b energy: -0.6374104749 au
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||
Kinetic energy: 0.9997694369 au
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||
Kinetic a energy: 0.4998847185 au
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||
Kinetic b energy: 0.4998847185 au
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||
Potential energy: -2.2745903867 au
|
||
Potential a energy: -1.1372951934 au
|
||
Potential b energy: -1.1372951934 au
|
||
-------------------------------------------------
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Two-electron energy: 0.1374711231 au
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||
Two-electron aa energy: 0.0000000000 au
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||
Two-electron ab energy: 0.1374711231 au
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||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7624272281 au
|
||
Hartree aa energy: 0.3124780525 au
|
||
Hartree ab energy: 0.1374711231 au
|
||
Hartree bb energy: 0.3124780525 au
|
||
Exchange energy: -0.6249561050 au
|
||
Exchange a energy: -0.3124780525 au
|
||
Exchange b energy: -0.3124780525 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1373498267 au
|
||
Nuclear repulsion: 0.1374486261 au
|
||
UHF energy: -0.9999012006 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.604043 eV
|
||
UHF LUMO a energy: 1.239803 eV
|
||
UHF HOMOa-LUMOa gap: 14.843845 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.604043 eV
|
||
UHF LUMO b energy: 1.239803 eV
|
||
UHF HOMOb-LUMOb gap : 14.843845 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235704
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.999593
|
||
-------------------------------------------------
|
||
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 -0.00309379 0.72315296 -0.11739148 -0.02188390 0.00000000
|
||
2 0.00015388 0.02123339 0.02908697 0.35180277 0.00000000
|
||
3 0.00248163 -0.78453241 -0.18725221 -2.91456200 0.00000000
|
||
4 -0.00076768 0.87288375 0.03353865 1.77171425 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02361534
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01492288
|
||
7 0.00017567 0.00123829 0.07875105 -0.01171427 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08598634
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.05433602
|
||
10 -0.00075190 -0.00449286 -0.28646300 0.04266800 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.04088679
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02583696
|
||
13 0.00009141 0.00207871 0.13594307 -0.02703055 0.00000000
|
||
14 -0.00002842 0.00896193 0.00195550 0.02495321 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005528
|
||
17 -0.00002842 0.00896193 0.00195550 0.02495321 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003493
|
||
19 -0.00006536 0.00893953 0.00099193 0.02510918 0.00000000
|
||
20 -0.00031215 0.07962560 0.01988296 0.31912028 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00022338
|
||
23 -0.00031215 0.07962560 0.01988296 0.31912028 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00014116
|
||
25 -0.00021562 0.07973647 0.02465693 0.31820600 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.03472160
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00981235
|
||
28 0.00012208 0.00081058 0.05160539 -0.00749143 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01552797
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01553960
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.02194108
|
||
33 0.00012208 0.00081058 0.05160539 -0.00749143 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00981970
|
||
35 0.00028388 0.00181681 0.11557171 -0.01677586 0.00000000
|
||
36 -1.01080266 -0.03384868 0.06130469 -0.05885204 0.00000000
|
||
37 0.00495956 0.00827757 0.23171511 -0.06010798 0.00000000
|
||
38 0.00755836 -0.11387410 -2.51366920 0.59085561 0.00000000
|
||
39 0.00271501 0.08046855 1.94922491 -0.46290224 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.61780091
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.39039741
|
||
42 -0.00001298 -0.02203344 -0.00152864 -0.18753498 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.23012308
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.40924733
|
||
45 0.00004756 0.07910763 0.00554171 0.67714819 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.26540850
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.79963010
|
||
48 -0.00000650 -0.04046180 -0.00233338 -0.36233032 0.00000000
|
||
49 -0.00071950 0.00130448 0.02322779 -0.00472344 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000139
|
||
52 -0.00071950 0.00130448 0.02322779 -0.00472344 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000088
|
||
54 -0.00071937 0.00098294 0.02320631 -0.00598699 0.00000000
|
||
55 -0.00093627 0.01154733 0.26626784 -0.06521013 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000510
|
||
58 -0.00093627 0.01154733 0.26626784 -0.06521013 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000322
|
||
60 -0.00093761 0.01336484 0.26635181 -0.05869549 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.89907965
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.25408063
|
||
63 -0.00000905 -0.01438851 -0.00101014 -0.12232241 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40208064
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.40208103
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.56814155
|
||
68 -0.00000905 -0.01438851 -0.00101014 -0.12232241 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.25408087
|
||
70 -0.00002008 -0.03224332 -0.00226372 -0.27378148 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.05866587 0.00000000 0.00000000 -0.05169653
|
||
2 0.00000000 -0.08903482 0.00000000 0.00000000 0.03721496
|
||
3 0.00000000 0.73790540 0.00000000 0.00000000 -0.28141661
|
||
4 0.00000000 -0.58073968 0.00000000 0.00000000 0.27918560
|
||
5 0.01492288 0.00000000 0.70579232 -0.36638498 0.00000000
|
||
6 -0.02361534 0.00000000 0.36638498 0.70579232 0.00000000
|
||
7 0.00000000 0.32190306 0.00000000 0.00000000 0.71400841
|
||
8 -0.05433602 0.00000000 -2.57070264 1.33448155 0.00000000
|
||
9 0.08598634 0.00000000 -1.33448155 -2.57070264 0.00000000
|
||
10 0.00000000 -1.17229473 0.00000000 0.00000000 -2.60062406
|
||
11 0.02583696 0.00000000 1.37551662 -0.71404663 0.00000000
|
||
12 -0.04088679 0.00000000 0.71404663 1.37551662 0.00000000
|
||
13 0.00000000 0.56740997 0.00000000 0.00000000 1.43068153
|
||
14 0.00000000 -0.00482447 0.00000000 0.00000000 0.00093574
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00003493 0.00000000 0.00000181 -0.00000094 0.00000000
|
||
17 0.00000000 -0.00482447 0.00000000 0.00000000 0.00093574
|
||
18 0.00005528 0.00000000 0.00000094 0.00000181 0.00000000
|
||
19 0.00000000 -0.00568547 0.00000000 0.00000000 0.00171105
|
||
20 0.00000000 -0.07222248 0.00000000 0.00000000 0.02409221
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00014116 0.00000000 -0.00000822 0.00000427 0.00000000
|
||
23 0.00000000 -0.07222248 0.00000000 0.00000000 0.02409221
|
||
24 -0.00022338 0.00000000 -0.00000427 -0.00000822 0.00000000
|
||
25 0.00000000 -0.06870323 0.00000000 0.00000000 0.02061469
|
||
26 0.02194108 0.00000000 1.02955846 -0.53445574 0.00000000
|
||
27 -0.01552797 0.00000000 0.23901587 0.46043254 0.00000000
|
||
28 0.00000000 0.21133604 0.00000000 0.00000000 0.46498608
|
||
29 0.00981235 0.00000000 0.46043254 -0.23901587 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00981970 0.00000000 0.46043231 -0.23901575 0.00000000
|
||
32 -0.03472160 0.00000000 0.53445574 1.02955846 0.00000000
|
||
33 0.00000000 0.21133604 0.00000000 0.00000000 0.46498608
|
||
34 -0.01553960 0.00000000 0.23901575 0.46043231 0.00000000
|
||
35 0.00000000 0.47274482 0.00000000 0.00000000 1.03958618
|
||
36 0.00000000 0.02224110 0.00000000 0.00000000 0.13236710
|
||
37 0.00000000 0.00819500 0.00000000 0.00000000 -0.00775569
|
||
38 0.00000000 -0.03464310 0.00000000 0.00000000 0.15937883
|
||
39 0.00000000 0.00771983 0.00000000 0.00000000 -0.36071176
|
||
40 0.39039741 0.00000000 -0.01536738 0.00797739 0.00000000
|
||
41 -0.61780091 0.00000000 -0.00797739 -0.01536738 0.00000000
|
||
42 0.00000000 -0.67013300 0.00000000 0.00000000 0.19582889
|
||
43 -1.40924733 0.00000000 0.05528978 -0.02870157 0.00000000
|
||
44 2.23012308 0.00000000 0.02870157 0.05528978 0.00000000
|
||
45 0.00000000 2.41932489 0.00000000 0.00000000 -0.70415115
|
||
46 0.79963010 0.00000000 -0.03792959 0.01968969 0.00000000
|
||
47 -1.26540850 0.00000000 -0.01968969 -0.03792959 0.00000000
|
||
48 0.00000000 -1.36414927 0.00000000 0.00000000 0.48760172
|
||
49 0.00000000 0.00008730 0.00000000 0.00000000 0.00067450
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000088 0.00000000 0.00006348 -0.00003295 0.00000000
|
||
52 0.00000000 0.00008730 0.00000000 0.00000000 0.00067450
|
||
53 -0.00000139 0.00000000 0.00003295 0.00006348 0.00000000
|
||
54 0.00000000 0.00036844 0.00000000 0.00000000 -0.00064840
|
||
55 0.00000000 0.00564271 0.00000000 0.00000000 -0.00360322
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000322 0.00000000 -0.00026850 0.00013938 0.00000000
|
||
58 0.00000000 0.00564271 0.00000000 0.00000000 -0.00360322
|
||
59 0.00000510 0.00000000 -0.00013938 -0.00026850 0.00000000
|
||
60 0.00000000 0.00395731 0.00000000 0.00000000 0.00228759
|
||
61 0.56814155 0.00000000 -0.02203948 0.01144095 0.00000000
|
||
62 -0.40208064 0.00000000 -0.00511655 -0.00985636 0.00000000
|
||
63 0.00000000 -0.43640652 0.00000000 0.00000000 0.12566765
|
||
64 0.25408063 0.00000000 -0.00985636 0.00511655 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.25408087 0.00000000 -0.00984287 0.00510955 0.00000000
|
||
67 -0.89907965 0.00000000 -0.01144095 -0.02203948 0.00000000
|
||
68 0.00000000 -0.43640652 0.00000000 0.00000000 0.12566765
|
||
69 -0.40208103 0.00000000 -0.00510955 -0.00984287 0.00000000
|
||
70 0.00000000 -0.97578239 0.00000000 0.00000000 0.28072487
|
||
11 12 13 14 15
|
||
1 -0.05002208 -2.99202441 0.10799587 0.00000000 0.00000000
|
||
2 -0.03795078 -1.28803608 0.11971211 0.00000000 0.00000000
|
||
3 0.22556675 6.69839057 -0.44105777 0.00000000 0.00000000
|
||
4 -0.14905439 -0.60012844 0.15824812 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.10286767 -0.01633642
|
||
6 0.00000000 0.00000000 0.00000000 0.01633642 -0.10286767
|
||
7 -0.00328358 0.01242082 -0.96004236 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.38710995 0.06147694
|
||
9 0.00000000 0.00000000 0.00000000 -0.06147694 0.38710995
|
||
10 0.00830945 -0.04615496 3.61207776 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.06799101 -0.01079765
|
||
12 0.00000000 0.00000000 0.00000000 0.01079765 -0.06799101
|
||
13 -0.10719596 -0.00550606 -0.63093098 0.00000000 0.00000000
|
||
14 0.00020322 -0.06285868 -0.00031072 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00033217 0.00005275
|
||
17 0.00020322 -0.06285868 -0.00031072 0.00000000 0.00000000
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50 1.22305974 -0.04276170 -0.00000000 -0.00000000 0.00000000
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52 0.03703272 1.05920080 0.00000000 -0.00000000 -0.61158989
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53 -0.00000000 0.00000000 -1.21000237 0.18329724 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 1.22416860
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55 0.01804313 0.51606503 0.00000000 -0.00000000 0.29774794
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63 0.00000003 0.00000099 0.00000000 0.00000000 0.00223664
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64 0.00000000 0.00000000 -0.00000048 -0.00000320 0.00000000
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65 -0.00000114 0.00000004 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00000079 -0.00000519 0.00000000
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67 0.00000000 0.00000000 0.00000716 -0.00000108 0.00000000
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68 -0.00000003 -0.00000099 0.00000000 0.00000000 0.00223664
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69 0.00000000 0.00000000 0.00000519 -0.00000079 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00527868
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.02609719
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01273627
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01377366
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8 0.00000000 0.00000000 -0.00001751 0.00000037 0.00000000
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9 0.00000000 0.00000000 -0.00000037 -0.00001751 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.01448640
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11 0.00000000 0.00000000 0.00000082 -0.00000002 0.00000000
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12 0.00000000 0.00000000 0.00000002 0.00000082 0.00000000
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20 0.12304991 0.49890406 0.00000000 0.00000000 0.29624697
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21 0.57608479 -0.14208580 0.00000000 -0.00000000 0.00000000
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23 -0.12304991 -0.49890406 -0.00000000 -0.00000000 0.29624697
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24 0.00000000 0.00000000 -0.01257959 -0.59321469 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59430146
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26 0.00000000 0.00000000 0.00000859 -0.00000018 0.00000000
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27 0.00000000 0.00000000 0.00000008 0.00000384 0.00000000
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28 -0.00000026 -0.00000105 0.00000000 0.00000000 -0.00225026
|
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29 0.00000000 0.00000000 0.00000384 -0.00000008 0.00000000
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30 -0.00000121 0.00000030 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000616 -0.00000013 0.00000000
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32 0.00000000 0.00000000 0.00000018 0.00000859 0.00000000
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33 0.00000026 0.00000105 0.00000000 0.00000000 -0.00225026
|
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34 0.00000000 0.00000000 0.00000013 0.00000616 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00530084
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.23272316
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.10551581
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.06788824
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.09561332
|
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40 0.00000000 0.00000000 0.00063176 -0.00001340 0.00000000
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41 0.00000000 0.00000000 0.00001340 0.00063176 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00822012
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43 0.00000000 0.00000000 -0.00130413 0.00002766 0.00000000
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44 0.00000000 0.00000000 -0.00002766 -0.00130413 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.01760100
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46 0.00000000 0.00000000 0.00035547 -0.00000754 0.00000000
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47 0.00000000 0.00000000 0.00000754 0.00035547 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00482319
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49 0.00000117 0.00000475 0.00000000 0.00000000 0.00010064
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50 0.00000548 -0.00000135 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00015445 -0.00000328 0.00000000
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52 -0.00000117 -0.00000475 0.00000000 0.00000000 0.00010064
|
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53 0.00000000 0.00000000 0.00000328 0.00015445 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01037888
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55 -0.00000059 -0.00000239 0.00000000 0.00000000 -0.00023256
|
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56 -0.00000276 0.00000068 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.00007723 0.00000164 0.00000000
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58 0.00000059 0.00000239 0.00000000 0.00000000 -0.00023256
|
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59 0.00000000 0.00000000 -0.00000164 -0.00007723 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00502146
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61 0.00000000 0.00000000 0.00039886 -0.00000846 0.00000000
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62 0.00000000 0.00000000 0.00000378 0.00017838 0.00000000
|
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63 0.00000001 0.00000003 0.00000000 0.00000000 -0.00246194
|
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64 0.00000000 0.00000000 0.00017838 -0.00000378 0.00000000
|
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65 0.00000003 -0.00000001 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.00017878 -0.00000379 0.00000000
|
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67 0.00000000 0.00000000 0.00000846 0.00039886 0.00000000
|
||
68 -0.00000001 -0.00000003 0.00000000 0.00000000 -0.00246194
|
||
69 0.00000000 0.00000000 0.00000379 0.00017878 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00557323
|
||
61 62 63 64 65
|
||
1 -0.19271903 9.68822762 0.00000000 -0.00000000 10.99855012
|
||
2 0.05361758 -2.23160599 0.00000000 0.00000000 -2.44729000
|
||
3 0.09731085 -6.31570223 0.00000000 0.00000000 -7.32086887
|
||
4 0.08455586 -2.60062432 0.00000000 0.00000000 -2.88308011
|
||
5 0.00000000 0.00000000 0.04572592 -0.00275613 0.00000000
|
||
6 0.00000000 0.00000000 -0.00275613 -0.04572592 0.00000000
|
||
7 -0.12187735 0.23062680 0.00000000 0.00000000 -0.48714479
|
||
8 0.00000000 0.00000000 -0.31751334 0.01913812 0.00000000
|
||
9 0.00000000 0.00000000 0.01913812 0.31751334 0.00000000
|
||
10 0.99096760 -1.62547749 0.00000000 0.00000000 3.34749156
|
||
11 0.00000000 0.00000000 0.02213911 -0.00133444 0.00000000
|
||
12 0.00000000 0.00000000 -0.00133444 -0.02213911 0.00000000
|
||
13 -0.04262031 0.11146477 0.00000000 0.00000000 -0.23640738
|
||
14 0.01207150 -0.37605613 0.00000000 0.00000000 -0.44423673
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00025884 -0.00001560 0.00000000
|
||
17 0.01207150 -0.37605613 0.00000000 0.00000000 -0.44423673
|
||
18 0.00000000 0.00000000 -0.00001560 -0.00025884 0.00000000
|
||
19 -0.00570962 -0.37445600 0.00000000 0.00000000 -0.44693961
|
||
20 -0.01510406 0.61567569 0.00000000 0.00000000 0.72404120
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00020388 0.00001229 0.00000000
|
||
23 -0.01510406 0.61567569 0.00000000 0.00000000 0.72404120
|
||
24 0.00000000 0.00000000 0.00001229 0.00020388 0.00000000
|
||
25 0.00058058 0.61452182 0.00000000 0.00000000 0.72619444
|
||
26 0.00000000 0.00000000 0.17973699 -0.01083365 0.00000000
|
||
27 0.00000000 0.00000000 -0.00484496 -0.08038083 0.00000000
|
||
28 -0.26077844 0.41270469 0.00000000 0.00000000 -0.84571868
|
||
29 0.00000000 0.00000000 0.08038083 -0.00484496 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.08035354 -0.00484331 0.00000000
|
||
32 0.00000000 0.00000000 -0.01083365 -0.17973699 0.00000000
|
||
33 -0.26077844 0.41270469 0.00000000 0.00000000 -0.84571868
|
||
34 0.00000000 0.00000000 -0.00484331 -0.08035354 0.00000000
|
||
35 -0.58031050 0.92272433 0.00000000 0.00000000 -1.89078938
|
||
36 -14.77750530 -0.19360090 0.00000000 0.00000000 0.39956399
|
||
37 3.34618798 0.03706681 0.00000000 0.00000000 -0.08641356
|
||
38 9.76636507 0.15021113 0.00000000 0.00000000 -0.26447264
|
||
39 3.91115070 0.02880983 0.00000000 0.00000000 -0.12068022
|
||
40 0.00000000 0.00000000 1.37224920 -0.08271234 0.00000000
|
||
41 0.00000000 0.00000000 -0.08271234 -1.37224920 0.00000000
|
||
42 -0.03136444 -0.97888360 0.00000000 0.00000000 0.78637643
|
||
43 0.00000000 -0.00000000 -9.06264595 0.54625111 0.00000000
|
||
44 0.00000000 0.00000000 0.54625111 9.06264595 0.00000000
|
||
45 0.22441855 6.58461663 -0.00000000 0.00000000 -5.09544121
|
||
46 0.00000000 0.00000000 0.67099246 -0.04044408 0.00000000
|
||
47 0.00000000 0.00000000 -0.04044408 -0.67099246 0.00000000
|
||
48 -0.01411087 -0.46795766 0.00000000 0.00000000 0.39724021
|
||
49 0.58453736 0.00488240 0.00000000 0.00000000 -0.02098835
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00000793 0.00000048 0.00000000
|
||
52 0.58453736 0.00488240 0.00000000 0.00000000 -0.02098835
|
||
53 0.00000000 0.00000000 0.00000048 0.00000793 0.00000000
|
||
54 0.58565868 0.01516216 0.00000000 0.00000000 -0.00863816
|
||
55 -0.96654046 -0.01185064 0.00000000 0.00000000 0.03190392
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000634 -0.00000038 0.00000000
|
||
58 -0.96654046 -0.01185064 0.00000000 0.00000000 0.03190392
|
||
59 0.00000000 0.00000000 -0.00000038 -0.00000634 0.00000000
|
||
60 -0.96753226 -0.02106778 0.00000000 0.00000000 0.02059018
|
||
61 0.00000000 0.00000000 5.08087480 -0.30624980 -0.00000000
|
||
62 0.00000000 0.00000000 -0.13695907 -2.27223629 0.00000000
|
||
63 -0.05735907 -1.65892185 0.00000000 0.00000000 1.27029586
|
||
64 0.00000000 0.00000000 2.27223629 -0.13695907 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 2.27223551 -0.13695903 0.00000000
|
||
67 0.00000000 0.00000000 -0.30624980 -5.08087480 -0.00000000
|
||
68 -0.05735907 -1.65892185 0.00000000 0.00000000 1.27029586
|
||
69 0.00000000 0.00000000 -0.13695903 -2.27223551 0.00000000
|
||
70 -0.12808211 -3.70781057 0.00000000 -0.00000000 2.84256522
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.56501086 48.65384491 59.18327925
|
||
2 0.00000000 0.00000000 -0.52722689 -23.59568450 -28.66947819
|
||
3 0.00000000 0.00000000 -1.77982556 -28.63109200 -34.94742230
|
||
4 0.00000000 0.00000000 -0.63479900 -13.73547497 -16.57846140
|
||
5 -1.11959333 0.76669640 0.00000000 0.00000000 0.00000000
|
||
6 -0.76669640 -1.11959333 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.25905396 -0.07344966 0.09353823
|
||
8 7.44732330 -5.09991961 0.00000000 0.00000000 0.00000000
|
||
9 5.09991961 7.44732330 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -8.23112790 0.27254185 -0.34837389
|
||
11 -0.55074277 0.37714810 0.00000000 0.00000000 0.00000000
|
||
12 -0.37714810 -0.55074277 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.62683028 -0.06600220 0.07767251
|
||
14 0.00000000 0.00000000 -0.11180168 3.15085183 3.83666839
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000883 -0.00000605 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.11180168 3.15085183 3.83666839
|
||
18 0.00000605 0.00000883 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.11857846 3.15942214 3.82797012
|
||
20 0.00000000 0.00000000 0.17915716 2.94115188 3.57895917
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00000697 0.00000477 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.17915716 2.94115188 3.57895917
|
||
24 -0.00000477 -0.00000697 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.18505390 2.92637269 3.59381398
|
||
26 -4.17771208 2.86089309 0.00000000 0.00000000 0.00000000
|
||
27 -1.27943028 -1.86832964 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 2.05642553 -0.05260410 0.06835229
|
||
29 -1.86832964 1.27943028 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.86833064 1.27943097 0.00000000 0.00000000 0.00000000
|
||
32 -2.86089309 -4.17771208 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 2.05642553 -0.05260410 0.06835229
|
||
34 -1.27943097 -1.86833064 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.59929622 -0.12014219 0.15534057
|
||
36 0.00000000 0.00000000 -1.82196833 59.09377717 -48.75857748
|
||
37 0.00000000 0.00000000 0.33505793 -28.65319074 23.61500536
|
||
38 0.00000000 0.00000000 1.33795983 -34.79845131 28.81125971
|
||
39 0.00000000 0.00000000 0.41569326 -16.65777886 13.63775032
|
||
40 0.04516377 -0.03092811 0.00000000 0.00000000 0.00000000
|
||
41 0.03092811 0.04516377 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.60265832 0.05413474 0.10586187
|
||
43 -0.28755343 0.19691630 0.00000000 0.00000000 0.00000000
|
||
44 -0.19691630 -0.28755343 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -3.76830088 -0.20060733 -0.39404450
|
||
46 0.02238831 -0.01533149 0.00000000 0.00000000 0.00000000
|
||
47 0.01533149 0.02238831 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.30458940 0.04987426 0.08887125
|
||
49 0.00000000 0.00000000 0.08679121 3.82792963 -3.16167204
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00020397 -0.00013968 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.08679121 3.82792963 -3.16167204
|
||
53 0.00013968 0.00020397 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.09519775 3.83466441 -3.15150369
|
||
55 0.00000000 0.00000000 -0.13942390 3.57288093 -2.94907026
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00016391 0.00011225 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.13942390 3.57288093 -2.94907026
|
||
59 -0.00011225 -0.00016391 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.14669523 3.56123000 -2.96647644
|
||
61 0.15989187 -0.10949380 0.00000000 0.00000000 0.00000000
|
||
62 0.04896711 0.07150582 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.93234071 0.03850431 0.07714272
|
||
64 0.07150582 -0.04896711 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.07152836 -0.04898255 0.00000000 0.00000000 0.00000000
|
||
67 0.10949380 0.15989187 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.93234071 0.03850431 0.07714272
|
||
69 0.04898255 0.07152836 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.08596202 0.08808656 0.17543119
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.01080266 0.03384868 -0.06130469 -0.05885204 0.00000000
|
||
2 -0.00495956 -0.00827757 -0.23171511 -0.06010798 0.00000000
|
||
3 -0.00755836 0.11387410 2.51366920 0.59085561 0.00000000
|
||
4 -0.00271501 -0.08046855 -1.94922491 -0.46290224 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.50001198
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.53298792
|
||
7 -0.00001298 -0.02203344 -0.00152864 0.18753498 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.80493141
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.92396716
|
||
10 0.00004756 0.07910763 0.00554171 -0.67714819 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 1.02414775
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 1.09169059
|
||
13 -0.00000650 -0.04046180 -0.00233338 0.36233032 0.00000000
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||
17 -0.58453736 0.00488240 0.00000000 0.00000000 0.02098835
|
||
18 0.00000000 0.00000000 0.00000454 0.00000652 0.00000000
|
||
19 -0.58565868 0.01516216 0.00000000 0.00000000 0.00863816
|
||
20 0.96654046 -0.01185064 0.00000000 0.00000000 -0.03190392
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00000521 0.00000363 0.00000000
|
||
23 0.96654046 -0.01185064 0.00000000 0.00000000 -0.03190392
|
||
24 0.00000000 0.00000000 -0.00000363 -0.00000521 0.00000000
|
||
25 0.96753226 -0.02106778 0.00000000 0.00000000 -0.02059018
|
||
26 0.00000000 0.00000000 4.17579599 -2.91063662 0.00000000
|
||
27 0.00000000 0.00000000 1.30167627 1.86747274 0.00000000
|
||
28 -0.05735907 1.65892185 0.00000000 0.00000000 1.27029586
|
||
29 0.00000000 0.00000000 1.86747274 -1.30167627 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.86747210 -1.30167582 0.00000000
|
||
32 0.00000000 0.00000000 2.91063662 4.17579599 0.00000000
|
||
33 -0.05735907 1.65892185 0.00000000 0.00000000 1.27029586
|
||
34 0.00000000 0.00000000 1.30167582 1.86747210 0.00000000
|
||
35 -0.12808211 3.70781058 0.00000000 0.00000000 2.84256522
|
||
36 0.19271903 9.68822762 0.00000000 0.00000000 -10.99855012
|
||
37 -0.05361758 -2.23160599 0.00000000 0.00000000 2.44729000
|
||
38 -0.09731085 -6.31570223 0.00000000 0.00000000 7.32086887
|
||
39 -0.08455586 -2.60062432 0.00000000 0.00000000 2.88308011
|
||
40 0.00000000 0.00000000 0.03758056 -0.02619461 0.00000000
|
||
41 0.00000000 0.00000000 0.02619461 0.03758056 0.00000000
|
||
42 -0.12187735 -0.23062680 0.00000000 0.00000000 -0.48714479
|
||
43 0.00000000 0.00000000 -0.26095328 0.18189111 0.00000000
|
||
44 0.00000000 0.00000000 -0.18189111 -0.26095328 0.00000000
|
||
45 0.99096760 1.62547749 0.00000000 0.00000000 3.34749156
|
||
46 0.00000000 0.00000000 0.01819537 -0.01268264 0.00000000
|
||
47 0.00000000 0.00000000 0.01268264 0.01819537 0.00000000
|
||
48 -0.04262031 -0.11146477 0.00000000 0.00000000 -0.23640738
|
||
49 -0.01207150 -0.37605613 0.00000000 0.00000000 0.44423673
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00021273 0.00014828 0.00000000
|
||
52 -0.01207150 -0.37605613 0.00000000 0.00000000 0.44423673
|
||
53 0.00000000 0.00000000 -0.00014828 -0.00021273 0.00000000
|
||
54 0.00570962 -0.37445600 0.00000000 0.00000000 0.44693961
|
||
55 0.01510406 0.61567569 0.00000000 0.00000000 -0.72404120
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00016756 -0.00011680 0.00000000
|
||
58 0.01510406 0.61567569 0.00000000 0.00000000 -0.72404120
|
||
59 0.00000000 0.00000000 0.00011680 0.00016756 0.00000000
|
||
60 -0.00058058 0.61452182 0.00000000 0.00000000 -0.72619444
|
||
61 0.00000000 0.00000000 0.14771965 -0.10296437 0.00000000
|
||
62 0.00000000 0.00000000 0.04604707 0.06606223 0.00000000
|
||
63 -0.26077844 -0.41270469 0.00000000 0.00000000 -0.84571868
|
||
64 0.00000000 0.00000000 0.06606223 -0.04604707 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.06603981 -0.04603143 0.00000000
|
||
67 0.00000000 0.00000000 0.10296437 0.14771965 0.00000000
|
||
68 -0.26077844 -0.41270469 0.00000000 0.00000000 -0.84571868
|
||
69 0.00000000 0.00000000 0.04603143 0.06603981 0.00000000
|
||
70 -0.58031050 -0.92272433 0.00000000 0.00000000 -1.89078938
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.82196833 59.09377720 48.75857744
|
||
2 0.00000000 0.00000000 0.33505793 -28.65319076 -23.61500534
|
||
3 0.00000000 0.00000000 1.33795983 -34.79845132 -28.81125969
|
||
4 0.00000000 0.00000000 0.41569326 -16.65777887 -13.63775031
|
||
5 -0.05470116 0.00202415 0.00000000 0.00000000 0.00000000
|
||
6 0.00202415 0.05470116 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.60265832 -0.05413474 0.10586187
|
||
8 0.34827707 -0.01288760 0.00000000 0.00000000 0.00000000
|
||
9 -0.01288760 -0.34827707 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.76830088 0.20060733 -0.39404450
|
||
11 -0.02711613 0.00100340 0.00000000 0.00000000 0.00000000
|
||
12 0.00100340 0.02711613 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.30458940 -0.04987426 0.08887125
|
||
14 0.00000000 0.00000000 0.08679121 3.82792964 3.16167204
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00024705 -0.00000914 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.08679121 3.82792964 3.16167204
|
||
18 -0.00000914 -0.00024705 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.09519775 3.83466441 3.15150369
|
||
20 0.00000000 0.00000000 -0.13942390 3.57288093 2.94907026
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00019852 0.00000735 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.13942390 3.57288093 2.94907026
|
||
24 0.00000735 0.00019852 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.14669523 3.56123001 2.96647644
|
||
26 -0.19365678 0.00716605 0.00000000 0.00000000 0.00000000
|
||
27 0.00320475 0.08660595 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.93234071 -0.03850431 0.07714272
|
||
29 -0.08660595 0.00320475 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.08663325 0.00320576 0.00000000 0.00000000 0.00000000
|
||
32 0.00716605 0.19365678 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.93234071 -0.03850431 0.07714272
|
||
34 0.00320576 0.08663325 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.08596202 -0.08808656 0.17543120
|
||
36 0.00000000 0.00000000 2.56501086 48.65384487 -59.18327928
|
||
37 0.00000000 0.00000000 -0.52722689 -23.59568448 28.66947820
|
||
38 0.00000000 0.00000000 -1.77982556 -28.63109198 34.94742231
|
||
39 0.00000000 0.00000000 -0.63479900 -13.73547496 16.57846141
|
||
40 1.35602167 -0.05017804 0.00000000 0.00000000 0.00000000
|
||
41 -0.05017804 -1.35602167 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.25905396 0.07344966 0.09353823
|
||
43 -9.01999993 0.33377485 0.00000000 0.00000000 0.00000000
|
||
44 0.33377485 9.01999993 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.23112790 -0.27254185 -0.34837389
|
||
46 0.66704500 -0.02468324 0.00000000 0.00000000 0.00000000
|
||
47 -0.02468324 -0.66704500 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.62683028 0.06600220 0.07767251
|
||
49 0.00000000 0.00000000 -0.11180168 3.15085183 -3.83666839
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00001069 -0.00000040 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.11180168 3.15085183 -3.83666839
|
||
53 -0.00000040 -0.00001069 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11857846 3.15942214 -3.82797012
|
||
55 0.00000000 0.00000000 0.17915716 2.94115187 -3.57895917
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000844 0.00000031 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.17915716 2.94115187 -3.57895917
|
||
59 0.00000031 0.00000844 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.18505390 2.92637269 -3.59381398
|
||
61 5.05993377 -0.18723710 0.00000000 0.00000000 0.00000000
|
||
62 -0.08373498 -2.26287117 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.05642553 0.05260410 0.06835229
|
||
64 2.26287117 -0.08373498 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 2.26287238 -0.08373502 0.00000000 0.00000000 0.00000000
|
||
67 -0.18723710 -5.05993377 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.05642553 0.05260410 0.06835229
|
||
69 -0.08373502 -2.26287238 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.59929622 0.12014219 0.15534057
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993935
|
||
2 0.04556191
|
||
3 0.24230792
|
||
4 0.35130692
|
||
5 0.47829800
|
||
6 0.47829800
|
||
7 0.48448314
|
||
8 0.54473443
|
||
9 0.54473443
|
||
10 0.56347412
|
||
11 1.12699598
|
||
12 1.22097654
|
||
13 1.81856052
|
||
14 1.82540986
|
||
15 1.82540986
|
||
16 1.89456892
|
||
17 1.89456892
|
||
18 1.92280618
|
||
19 2.06814698
|
||
20 2.06814698
|
||
21 2.06814949
|
||
22 2.06814949
|
||
23 2.07021551
|
||
24 2.11293354
|
||
25 2.11293354
|
||
26 2.11293364
|
||
27 2.11293364
|
||
28 2.11470820
|
||
29 3.05797003
|
||
30 3.13349793
|
||
31 4.41790430
|
||
32 4.43058553
|
||
33 4.43058553
|
||
34 4.47920759
|
||
35 4.47920759
|
||
36 4.51288115
|
||
37 6.05501669
|
||
38 6.05501669
|
||
39 6.05501765
|
||
40 6.05501765
|
||
41 6.05501808
|
||
42 6.05501808
|
||
43 6.05507572
|
||
44 6.08672195
|
||
45 6.08672195
|
||
46 6.08672286
|
||
47 6.08672286
|
||
48 6.08672310
|
||
49 6.08672310
|
||
50 6.08677950
|
||
51 8.12085867
|
||
52 8.12085867
|
||
53 8.12085961
|
||
54 8.12085961
|
||
55 8.12169674
|
||
56 8.16500429
|
||
57 8.16500429
|
||
58 8.16500490
|
||
59 8.16500490
|
||
60 8.16582466
|
||
61 9.63837220
|
||
62 9.68640703
|
||
63 9.70012531
|
||
64 9.70012531
|
||
65 9.71122433
|
||
66 9.74328818
|
||
67 9.74328818
|
||
68 9.75989175
|
||
69 22.39886072
|
||
70 22.46146709
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993935
|
||
2 0.04556191
|
||
3 0.24230792
|
||
4 0.35130692
|
||
5 0.47829800
|
||
6 0.47829800
|
||
7 0.48448314
|
||
8 0.54473443
|
||
9 0.54473443
|
||
10 0.56347412
|
||
11 1.12699598
|
||
12 1.22097654
|
||
13 1.81856052
|
||
14 1.82540986
|
||
15 1.82540986
|
||
16 1.89456892
|
||
17 1.89456892
|
||
18 1.92280618
|
||
19 2.06814698
|
||
20 2.06814698
|
||
21 2.06814949
|
||
22 2.06814949
|
||
23 2.07021551
|
||
24 2.11293354
|
||
25 2.11293354
|
||
26 2.11293364
|
||
27 2.11293364
|
||
28 2.11470820
|
||
29 3.05797003
|
||
30 3.13349793
|
||
31 4.41790430
|
||
32 4.43058553
|
||
33 4.43058553
|
||
34 4.47920759
|
||
35 4.47920759
|
||
36 4.51288115
|
||
37 6.05501669
|
||
38 6.05501669
|
||
39 6.05501765
|
||
40 6.05501765
|
||
41 6.05501808
|
||
42 6.05501808
|
||
43 6.05507572
|
||
44 6.08672195
|
||
45 6.08672195
|
||
46 6.08672286
|
||
47 6.08672286
|
||
48 6.08672310
|
||
49 6.08672310
|
||
50 6.08677950
|
||
51 8.12085867
|
||
52 8.12085867
|
||
53 8.12085961
|
||
54 8.12085961
|
||
55 8.12169674
|
||
56 8.16500429
|
||
57 8.16500429
|
||
58 8.16500490
|
||
59 8.16500490
|
||
60 8.16582466
|
||
61 9.63837220
|
||
62 9.68640703
|
||
63 9.70012531
|
||
64 9.70012531
|
||
65 9.71122433
|
||
66 9.74328818
|
||
67 9.74328818
|
||
68 9.75989175
|
||
69 22.39886072
|
||
70 22.46146709
|
||
|
||
Total CPU time for UHF = 1.485 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.291 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 | 0.546498 | 14.870963 |
|
||
| 2 | 0.546532 | 14.871883 |
|
||
| 3 | 0.785339 | 21.370151 |
|
||
| 4 | 0.785481 | 21.374040 |
|
||
| 5 | 0.855951 | 23.291606 |
|
||
| 6 | 0.856532 | 23.307424 |
|
||
| 7 | 1.025040 | 27.892755 |
|
||
| 8 | 1.031175 | 28.059706 |
|
||
| 9 | 1.038656 | 28.263274 |
|
||
| 10 | 1.038656 | 28.263274 |
|
||
| 11 | 1.042825 | 28.376702 |
|
||
| 12 | 1.042825 | 28.376702 |
|
||
| 13 | 1.045712 | 28.455282 |
|
||
| 14 | 1.045712 | 28.455282 |
|
||
| 15 | 1.045834 | 28.458586 |
|
||
| 16 | 1.045834 | 28.458586 |
|
||
| 17 | 1.080769 | 29.409224 |
|
||
| 18 | 1.082356 | 29.452399 |
|
||
| 19 | 1.703530 | 46.355419 |
|
||
| 20 | 1.703628 | 46.358081 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.604043 -13.604043| 0.012476 0.012476| 0.964441 0.964441| -13.592011 -13.592011|
|
||
| 2| 1.239803 1.239803| -0.734709 -0.734709| 0.982960 0.982960| 0.517613 0.517613|
|
||
| 3| 6.593534 6.593534| -0.195022 -0.195022| 0.993159 0.993159| 6.399847 6.399847|
|
||
| 4| 9.559548 9.559548| -0.910709 -0.910709| 0.971648 0.971648| 8.674660 8.674660|
|
||
| 5| 13.015152 13.015152| -0.283582 -0.283582| 0.990768 0.990768| 12.734188 12.734188|
|
||
| 6| 13.015152 13.015152| -0.283582 -0.283582| 0.990768 0.990768| 12.734188 12.734188|
|
||
| 7| 13.183458 13.183458| -0.362530 -0.362530| 0.987437 0.987437| 12.825482 12.825482|
|
||
| 8| 14.822979 14.822979| -0.565946 -0.565946| 0.978737 0.978737| 14.269067 14.269067|
|
||
| 9| 14.822979 14.822979| -0.565946 -0.565946| 0.978737 0.978737| 14.269067 14.269067|
|
||
| 10| 15.332912 15.332912| -0.580329 -0.580329| 0.961734 0.961734| 14.774789 14.774789|
|
||
| 11| 30.667123 30.667123| -0.568050 -0.568050| 0.673470 0.673470| 30.284559 30.284559|
|
||
| 12| 33.224464 33.224464| -0.418735 -0.418735| 0.473211 0.473211| 33.026314 33.026314|
|
||
| 13| 49.485552 49.485552| -0.831822 -0.831822| 0.939947 0.939947| 48.703685 48.703685|
|
||
| 14| 49.671932 49.671932| -0.844246 -0.844246| 0.948010 0.948010| 48.871579 48.871579|
|
||
| 15| 49.671932 49.671932| -0.844246 -0.844246| 0.948010 0.948010| 48.871579 48.871579|
|
||
| 16| 51.553846 51.553846| -1.039964 -1.039964| 0.932694 0.932694| 50.583877 50.583877|
|
||
| 17| 51.553846 51.553846| -1.039964 -1.039964| 0.932694 0.932694| 50.583877 50.583877|
|
||
| 18| 52.322221 52.322221| -1.033649 -1.033649| 0.741121 0.741121| 51.556162 51.556162|
|
||
| 19| 56.277146 56.277146| -0.556710 -0.556710| 0.955687 0.955687| 55.745105 55.745105|
|
||
| 20| 56.277146 56.277146| -0.556710 -0.556710| 0.955687 0.955687| 55.745105 55.745105|
|
||
| 21| 56.277214 56.277214| -0.554930 -0.554930| 0.953476 0.953476| 55.748102 55.748102|
|
||
| 22| 56.277214 56.277214| -0.554930 -0.554930| 0.953476 0.953476| 55.748102 55.748102|
|
||
| 23| 56.333433 56.333433| -0.552256 -0.552256| 0.918698 0.918698| 55.826077 55.826077|
|
||
| 24| 57.495850 57.495850| -0.664518 -0.664518| 0.942446 0.942446| 56.869578 56.869578|
|
||
| 25| 57.495850 57.495850| -0.664518 -0.664518| 0.942446 0.942446| 56.869578 56.869578|
|
||
| 26| 57.495853 57.495853| -0.656588 -0.656588| 0.950930 0.950930| 56.871484 56.871484|
|
||
| 27| 57.495853 57.495853| -0.656588 -0.656588| 0.950930 0.950930| 56.871484 56.871484|
|
||
| 28| 57.544141 57.544141| -0.667139 -0.667139| 0.938324 0.938324| 56.918148 56.918148|
|
||
| 29| 83.211603 83.211603| 0.478043 0.478043| 0.713187 0.713187| 83.552537 83.552537|
|
||
| 30| 85.266822 85.266822| 0.286468 0.286468| 0.712233 0.712233| 85.470854 85.470854|
|
||
| 31| 120.217299 120.217299| -0.673725 -0.673725| 0.835212 0.835212| 119.654596 119.654596|
|
||
| 32| 120.562373 120.562373| -0.768179 -0.768179| 0.663542 0.663542| 120.052654 120.052654|
|
||
| 33| 120.562373 120.562373| -0.768179 -0.768179| 0.663542 0.663542| 120.052654 120.052654|
|
||
| 34| 121.885447 121.885447| -0.752630 -0.752630| 0.858018 0.858018| 121.239677 121.239677|
|
||
| 35| 121.885447 121.885447| -0.752630 -0.752630| 0.858018 0.858018| 121.239677 121.239677|
|
||
| 36| 122.801751 122.801751| -0.695663 -0.695663| 0.709551 0.709551| 122.308143 122.308143|
|
||
| 37| 164.765396 164.765396| -0.762776 -0.762776| 0.959910 0.959910| 164.033200 164.033200|
|
||
| 38| 164.765396 164.765396| -0.762776 -0.762776| 0.959910 0.959910| 164.033200 164.033200|
|
||
| 39| 164.765423 164.765423| -0.762386 -0.762386| 0.959896 0.959896| 164.033611 164.033611|
|
||
| 40| 164.765423 164.765423| -0.762386 -0.762386| 0.959896 0.959896| 164.033611 164.033611|
|
||
| 41| 164.765434 164.765434| -0.761886 -0.761886| 0.959863 0.959863| 164.034128 164.034128|
|
||
| 42| 164.765434 164.765434| -0.761886 -0.761886| 0.959863 0.959863| 164.034128 164.034128|
|
||
| 43| 164.767003 164.767003| -0.761689 -0.761689| 0.959842 0.959842| 164.035901 164.035901|
|
||
| 44| 165.628141 165.628141| -0.801164 -0.801164| 0.957793 0.957793| 164.860791 164.860791|
|
||
| 45| 165.628141 165.628141| -0.801164 -0.801164| 0.957793 0.957793| 164.860791 164.860791|
|
||
| 46| 165.628165 165.628165| -0.800772 -0.800772| 0.957778 0.957778| 164.861203 164.861203|
|
||
| 47| 165.628165 165.628165| -0.800772 -0.800772| 0.957778 0.957778| 164.861203 164.861203|
|
||
| 48| 165.628172 165.628172| -0.800466 -0.800466| 0.957349 0.957349| 164.861846 164.861846|
|
||
| 49| 165.628172 165.628172| -0.800466 -0.800466| 0.957349 0.957349| 164.861846 164.861846|
|
||
| 50| 165.629707 165.629707| -0.799808 -0.799808| 0.957001 0.957001| 164.864290 164.864290|
|
||
| 51| 220.979820 220.979820| -2.228533 -2.228533| 0.867869 0.867869| 219.045745 219.045745|
|
||
| 52| 220.979820 220.979820| -2.228533 -2.228533| 0.867869 0.867869| 219.045745 219.045745|
|
||
| 53| 220.979846 220.979846| -2.214495 -2.214495| 0.849984 0.849984| 219.097559 219.097559|
|
||
| 54| 220.979846 220.979846| -2.214495 -2.214495| 0.849984 0.849984| 219.097559 219.097559|
|
||
| 55| 221.002625 221.002625| -2.221939 -2.221939| 0.863923 0.863923| 219.083040 219.083040|
|
||
| 56| 222.181084 222.181084| -2.322553 -2.322553| 0.861409 0.861409| 220.180416 220.180416|
|
||
| 57| 222.181084 222.181084| -2.322553 -2.322553| 0.861409 0.861409| 220.180416 220.180416|
|
||
| 58| 222.181100 222.181100| -2.313818 -2.313818| 0.860365 0.860365| 220.190372 220.190372|
|
||
| 59| 222.181100 222.181100| -2.313818 -2.313818| 0.860365 0.860365| 220.190372 220.190372|
|
||
| 60| 222.203407 222.203407| -2.308608 -2.308608| 0.851100 0.851100| 220.238551 220.238551|
|
||
| 61| 262.273467 262.273467| -2.749008 -2.749008| 0.889645 0.889645| 259.827826 259.827826|
|
||
| 62| 263.580561 263.580561| -2.167484 -2.167484| 0.911164 0.911164| 261.605628 261.605628|
|
||
| 63| 263.953854 263.953854| -1.704839 -1.704839| 0.928754 0.928754| 262.370478 262.370478|
|
||
| 64| 263.953854 263.953854| -1.704839 -1.704839| 0.928754 0.928754| 262.370478 262.370478|
|
||
| 65| 264.255874 264.255874| -2.402559 -2.402559| 0.903666 0.903666| 262.084764 262.084764|
|
||
| 66| 265.128376 265.128376| -1.773030 -1.773030| 0.925871 0.925871| 263.486780 263.486780|
|
||
| 67| 265.128376 265.128376| -1.773030 -1.773030| 0.925871 0.925871| 263.486780 263.486780|
|
||
| 68| 265.580182 265.580182| -1.860785 -1.860785| 0.921732 0.921732| 263.865037 263.865037|
|
||
| 69| 609.504045 609.504045| -0.953913 -0.953913| 0.966250 0.966250| 608.582327 608.582327|
|
||
| 70| 611.207652 611.207652| -1.018148 -1.018148| 0.961512 0.961512| 610.228691 610.228691|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.592011 eV
|
||
UG0W0 LUMO energy: 0.517613 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109624 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028201 au
|
||
RPA@UG0W0 correlation energy: -0.028300 au
|
||
GM@UG0W0 total energy : -1.054036 au
|
||
GM@UG0W0 correlation energy: -0.054135 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.375960 | 10.230391 |
|
||
| 2 | 0.376017 | 10.231942 |
|
||
| 3 | 0.479016 | 13.034688 |
|
||
| 4 | 0.479507 | 13.048043 |
|
||
| 5 | 0.585370 | 15.928740 |
|
||
| 6 | 0.593584 | 16.152243 |
|
||
| 7 | 0.606441 | 16.502094 |
|
||
| 8 | 0.606441 | 16.502094 |
|
||
| 9 | 0.611082 | 16.628386 |
|
||
| 10 | 0.611082 | 16.628386 |
|
||
| 11 | 0.714257 | 19.435917 |
|
||
| 12 | 0.714946 | 19.454677 |
|
||
| 13 | 0.887406 | 24.147534 |
|
||
| 14 | 0.887647 | 24.154115 |
|
||
| 15 | 0.889195 | 24.196221 |
|
||
| 16 | 0.889195 | 24.196221 |
|
||
| 17 | 0.889204 | 24.196466 |
|
||
| 18 | 0.889204 | 24.196466 |
|
||
| 19 | 1.245966 | 33.904463 |
|
||
| 20 | 1.245978 | 33.904786 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.309633 0.095872 0.024033
|
||
3 0.000000 0.000000 -0.126494 0.016001 0.005110
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 1.246068 1.552686 0.605931
|
||
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 1.083800 0.779835 -0.000000 1.782765 0.726277
|
||
10 -0.779835 1.083800 0.000000 1.782765 0.726277
|
||
11 0.000000 -0.000000 0.390520 0.152506 0.072619
|
||
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
14 0.000000 0.000000 -0.004105 0.000017 0.000010
|
||
15 -0.014116 -0.001162 0.000000 0.000201 0.000119
|
||
16 0.001162 -0.014116 -0.000000 0.000201 0.000119
|
||
17 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
18 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
19 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
20 -0.000000 -0.000000 -0.009907 0.000098 0.000082
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.230391 eV f = 0.0000 <S**2> = 0.2698
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697090
|
||
1A -> 3A = 0.110658
|
||
1B -> 2B = 0.697090
|
||
1B -> 3B = 0.110658
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.231942 eV f = 0.0240 <S**2> = 0.2781
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697629
|
||
1A -> 3A = 0.104067
|
||
1B -> 2B = -0.697629
|
||
1B -> 3B = -0.104067
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.034688 eV f = 0.0051 <S**2> = 0.9483
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.100702
|
||
1A -> 3A = 0.693922
|
||
1B -> 2B = 0.100702
|
||
1B -> 3B = -0.693922
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.048043 eV f = 0.0000 <S**2> = 0.9477
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.108279
|
||
1A -> 3A = -0.693057
|
||
1B -> 2B = 0.108279
|
||
1B -> 3B = -0.693057
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.928740 eV f = 0.6059 <S**2> = 0.9305
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.439501
|
||
1A -> 7A = 0.525424
|
||
1A -> 10A = -0.158358
|
||
1B -> 4B = 0.439501
|
||
1B -> 7B = 0.525424
|
||
1B -> 10B = 0.158358
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.152243 eV f = 0.0000 <S**2> = 0.9297
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.450692
|
||
1A -> 7A = -0.516683
|
||
1A -> 10A = 0.159020
|
||
1B -> 4B = 0.450692
|
||
1B -> 7B = 0.516683
|
||
1B -> 10B = 0.159020
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.502094 eV f = 0.0000 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.698416
|
||
1A -> 6A = -0.106117
|
||
1B -> 5B = -0.649411
|
||
1B -> 6B = -0.278049
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.502094 eV f = 0.0000 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.106117
|
||
1A -> 6A = -0.698416
|
||
1B -> 5B = 0.278049
|
||
1B -> 6B = -0.649411
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.628386 eV f = 0.7263 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.705087
|
||
1B -> 5B = 0.693170
|
||
1B -> 6B = 0.135894
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.628386 eV f = 0.7263 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.705087
|
||
1B -> 5B = 0.135894
|
||
1B -> 6B = -0.693170
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.435917 eV f = 0.0726 <S**2> = 0.8616
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.549982
|
||
1A -> 7A = 0.425789
|
||
1A -> 10A = -0.118263
|
||
1B -> 4B = -0.549982
|
||
1B -> 7B = 0.425789
|
||
1B -> 10B = 0.118263
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.454677 eV f = 0.0000 <S**2> = 0.8661
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.540921
|
||
1A -> 7A = -0.435537
|
||
1A -> 10A = 0.124007
|
||
1B -> 4B = -0.540921
|
||
1B -> 7B = 0.435537
|
||
1B -> 10B = 0.124007
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.147534 eV f = 0.0000 <S**2> = 1.0006
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.199571
|
||
1A -> 10A = 0.675793
|
||
1B -> 7B = -0.199571
|
||
1B -> 10B = 0.675793
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.154115 eV f = 0.0000 <S**2> = 0.9947
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.195209
|
||
1A -> 10A = 0.677015
|
||
1B -> 7B = 0.195209
|
||
1B -> 10B = -0.677015
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.196221 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.651952
|
||
1A -> 9A = -0.273095
|
||
1B -> 8B = 0.705276
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.196221 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.273095
|
||
1A -> 9A = 0.651952
|
||
1B -> 9B = 0.705276
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.196466 eV f = 0.0000 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.659215
|
||
1A -> 9A = 0.255259
|
||
1B -> 8B = 0.703805
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.196466 eV f = 0.0000 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.255259
|
||
1A -> 9A = -0.659215
|
||
1B -> 9B = 0.703805
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.904463 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704440
|
||
1B -> 11B = -0.704440
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.904786 eV f = 0.0001 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704432
|
||
1B -> 11B = 0.704432
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.160576
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9999012006
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.515 seconds
|
||
|
||
Total CPU time for QuAcK = 18.052 seconds
|
||
|