2715 lines
197 KiB
Plaintext
2715 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.256686 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 6.3305825203
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------------------
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Nuclear repulsion energy = 0.1579633465
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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
|
||
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
|
||
0.8380000000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
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 = 0.902 seconds
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|
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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 | -0.7978985644 | -0.3951285986 | 1.000000 |
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| 2 | -0.8681431644 | -0.4109306846 | 0.085378 |
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||
| 3 | -0.9594772767 | -0.5219470634 | 0.071663 |
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||
| 4 | -0.9938884725 | -0.5872768770 | 0.027274 |
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||
| 5 | -0.9991459951 | -0.6104313287 | 0.008823 |
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||
| 6 | -0.9998301842 | -0.6190947949 | 0.003611 |
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||
| 7 | -0.9999225091 | -0.6225082299 | 0.001474 |
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||
| 8 | -0.9999356581 | -0.6238717160 | 0.000596 |
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||
| 9 | -0.9999376065 | -0.6244169907 | 0.000240 |
|
||
| 10 | -0.9999379024 | -0.6246346808 | 0.000096 |
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||
| 11 | -0.9999379480 | -0.6247214176 | 0.000038 |
|
||
| 12 | -0.9999379550 | -0.6247559194 | 0.000015 |
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||
| 13 | -0.9999379561 | -0.6247696257 | 0.000006 |
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||
| 14 | -0.9999379563 | -0.6247750653 | 0.000002 |
|
||
| 15 | -0.9999379563 | -0.6247772226 | 0.000001 |
|
||
| 16 | -0.9999379563 | -0.6247780777 | 0.000000 |
|
||
| 17 | -0.9999379563 | -0.6247784165 | 0.000000 |
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||
| 18 | -0.9999379563 | -0.6247785507 | 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: -1.3159363693 au
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One-electron a energy: -0.6579681847 au
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||
One-electron b energy: -0.6579681847 au
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||
Kinetic energy: 0.9993958567 au
|
||
Kinetic a energy: 0.4996979283 au
|
||
Kinetic b energy: 0.4996979283 au
|
||
Potential energy: -2.3153322260 au
|
||
Potential a energy: -1.1576661130 au
|
||
Potential b energy: -1.1576661130 au
|
||
-------------------------------------------------
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Two-electron energy: 0.1580350665 au
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||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1580350665 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7828136172 au
|
||
Hartree aa energy: 0.3123892753 au
|
||
Hartree ab energy: 0.1580350665 au
|
||
Hartree bb energy: 0.3123892753 au
|
||
Exchange energy: -0.6247785507 au
|
||
Exchange a energy: -0.3123892753 au
|
||
Exchange b energy: -0.3123892753 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1579013028 au
|
||
Nuclear repulsion: 0.1579633465 au
|
||
UHF energy: -0.9999379563 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603873 eV
|
||
UHF LUMO a energy: 1.268987 eV
|
||
UHF HOMOa-LUMOa gap: 14.872860 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603873 eV
|
||
UHF LUMO b energy: 1.268987 eV
|
||
UHF HOMOb-LUMOb gap : 14.872860 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.234423
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.998162
|
||
-------------------------------------------------
|
||
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 -1.01068253 0.05724071 0.06143802 0.04898489 0.07920192
|
||
2 0.00495463 -0.00419277 0.23760837 0.04960229 0.01301904
|
||
3 0.00769268 0.09596864 -2.56386964 -0.38622867 -0.25595694
|
||
4 0.00262738 -0.04315629 2.00868653 0.36421055 0.08331653
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00001990 -0.01260266 -0.01719615 -0.13949584 -0.62945207
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00006980 0.04347823 0.06183398 0.50021594 2.27601980
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00004447 -0.03273961 -0.03132317 -0.30459383 -1.22538165
|
||
14 -0.00072126 -0.00115804 0.02345379 0.00258217 0.00311002
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00072126 -0.00115804 0.02345379 0.00258217 0.00311002
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00072016 -0.00136359 0.02347454 0.00219686 0.00564219
|
||
20 -0.00094931 -0.01089965 0.27056130 0.03851619 0.03845110
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00094931 -0.01089965 0.27056130 0.03851619 0.03845110
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00095617 -0.01100523 0.27026380 0.03803067 0.02829722
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00001256 -0.00803633 -0.01129179 -0.09044036 -0.41055897
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00001256 -0.00803633 -0.01129179 -0.09044036 -0.41055897
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00002911 -0.01785003 -0.02522237 -0.20178081 -0.91901298
|
||
36 -0.00655653 -0.72320914 -0.10474258 0.05939506 0.10344318
|
||
37 0.00036021 -0.01967867 -0.00320249 -0.35239764 0.10508908
|
||
38 0.00371604 0.77061217 0.02247675 2.87981510 -1.00532050
|
||
39 -0.00039996 -0.86763586 -0.16721891 -1.79245278 0.60205259
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00012766 -0.00112889 -0.03428526 0.02368443 0.49964225
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00016155 0.00411719 0.12291070 -0.08677984 -1.82089358
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00010360 -0.00103852 -0.08148780 0.03202115 0.87942561
|
||
49 -0.00003703 -0.00879522 0.00036619 -0.02429176 0.00856322
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00003703 -0.00879522 0.00036619 -0.02429176 0.00856322
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00006096 -0.00880242 0.00111697 -0.02356848 0.01234546
|
||
55 -0.00027208 -0.07793743 0.00234046 -0.31060004 0.11942347
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00027208 -0.07793743 0.00234046 -0.31060004 0.11942347
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00025625 -0.07792748 0.00079477 -0.31327865 0.10352559
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00005622 -0.00076980 -0.02209509 0.01563912 0.32740368
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00005622 -0.00076980 -0.02209509 0.01563912 0.32740368
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00014826 -0.00172336 -0.04887763 0.03527999 0.73332390
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00151471
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03986902
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.48627535
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.48299595
|
||
5 -0.25476461 -0.68084945 0.01763940 -0.07453003 0.00000000
|
||
6 -0.68084945 0.25476461 -0.07453003 -0.01763940 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.31114602
|
||
8 0.91967616 2.45780216 -0.06346690 0.26816047 0.00000000
|
||
9 2.45780216 -0.91967616 0.26816047 0.06346690 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.11623641
|
||
11 -0.52081787 -1.39186744 0.04215260 -0.17810325 0.00000000
|
||
12 -1.39186744 0.52081787 -0.17810325 -0.04215260 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.80526052
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00002327 0.00006218 0.00012532 -0.00052951 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
|
||
18 0.00006218 -0.00002327 -0.00052951 -0.00012532 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00739257
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00009832 -0.00026277 -0.00054122 0.00228677 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
|
||
24 -0.00026277 0.00009832 0.00228677 0.00054122 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03040117
|
||
26 -0.37080097 -0.99095255 0.02540335 -0.10733429 0.00000000
|
||
27 -0.44316745 0.16582724 -0.04800135 -0.01136072 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.19980819
|
||
29 -0.16582724 -0.44316745 0.01136072 -0.04800135 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.16583463 -0.44318721 0.01132301 -0.04784201 0.00000000
|
||
32 -0.99095255 0.37080097 -0.10733429 -0.02540335 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.19980819
|
||
34 -0.44318721 0.16583463 -0.04784201 -0.01132301 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.44535390
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00467563
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06541954
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.55966946
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.48196449
|
||
40 -0.03994871 -0.10676152 -0.18136068 0.76628551 0.00000000
|
||
41 -0.10676152 0.03994871 0.76628551 0.18136068 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.59632435
|
||
43 0.14550449 0.38885562 0.66056607 -2.79102513 0.00000000
|
||
44 0.38885562 -0.14550449 -2.79102513 -0.66056607 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.17121821
|
||
46 -0.07034437 -0.18799286 -0.35407633 1.49604407 0.00000000
|
||
47 -0.18799286 0.07034437 1.49604407 0.35407633 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27475374
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255475
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00017233 -0.00046054 0.00001417 -0.00005987 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255475
|
||
53 -0.00046054 0.00017233 -0.00005987 -0.00001417 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00611165
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.05902855
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00071492 0.00191060 -0.00006002 0.00025359 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.05902855
|
||
59 0.00191060 -0.00071492 0.00025359 0.00006002 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04294122
|
||
61 -0.05862452 -0.15667196 -0.26452722 1.11768097 0.00000000
|
||
62 -0.07006583 0.02621768 0.49984213 0.11830017 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.38710658
|
||
64 -0.02621768 -0.07006583 -0.11830017 0.49984213 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.02626977 -0.07020505 -0.11829621 0.49982537 0.00000000
|
||
67 -0.15667196 0.05862452 1.11768097 0.26452722 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.38710658
|
||
69 -0.07020505 0.02626977 0.49982537 0.11829621 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.86469789
|
||
11 12 13 14 15
|
||
1 -2.91504454 -0.10987782 -0.02796599 0.00000000 0.00000000
|
||
2 -1.32019653 -0.11039375 0.04549537 0.00000000 0.00000000
|
||
3 6.85271397 0.38560518 0.01897593 0.00000000 0.00000000
|
||
4 -0.76679877 -0.17813842 -0.01068909 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.26272474 -2.20180531
|
||
6 0.00000000 0.00000000 0.00000000 2.20180531 -0.26272474
|
||
7 0.03601652 -0.08163158 1.80543096 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.99753122 8.35996473
|
||
9 0.00000000 0.00000000 0.00000000 -8.35996473 0.99753122
|
||
10 -0.13538738 0.29843237 -6.84454292 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.19016012 -1.59366633
|
||
12 0.00000000 0.00000000 0.00000000 1.59366633 -0.19016012
|
||
13 -0.00956468 -0.12981890 1.26719442 0.00000000 0.00000000
|
||
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28 0.00000000 -0.00000356 0.00000000 0.00000000 -0.00691581
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41 0.00000000 0.00000000 -0.00037610 0.00662150 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.05711450
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43 0.00000000 0.00000000 0.01474905 0.00083774 0.00000000
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44 0.00000000 0.00000000 0.00083774 -0.01474905 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.13156049
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46 0.00000000 0.00000000 -0.00370446 -0.00021041 0.00000000
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47 0.00000000 0.00000000 -0.00021041 0.00370446 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.03337620
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49 0.00000023 -0.00022037 0.00000000 0.00000000 -0.03911370
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50 -0.00025446 -0.00000027 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00606309 0.00034438 0.00000000
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52 -0.00000023 0.00022037 0.00000000 0.00000000 -0.03911370
|
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53 0.00000000 0.00000000 0.00034438 -0.00606309 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.08284205
|
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55 -0.00000011 0.00010442 0.00000000 0.00000000 0.02996343
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56 0.00012058 0.00000013 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.00287327 -0.00016320 0.00000000
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58 0.00000011 -0.00010442 0.00000000 0.00000000 0.02996343
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59 0.00000000 0.00000000 -0.00016320 0.00287327 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02774146
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61 0.00000000 0.00000000 -0.00491579 -0.00027922 0.00000000
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62 0.00000000 0.00000000 -0.00012487 0.00219841 0.00000000
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63 -0.00000000 0.00000038 0.00000000 0.00000000 -0.01991938
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64 0.00000000 0.00000000 -0.00219841 -0.00012487 0.00000000
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65 0.00000044 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00220893 -0.00012547 0.00000000
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67 0.00000000 0.00000000 -0.00027922 0.00491579 0.00000000
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68 0.00000000 -0.00000038 0.00000000 0.00000000 -0.01991938
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69 0.00000000 0.00000000 -0.00012547 0.00220893 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.04504592
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.05301901
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.03786428
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.05062013
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.06138958
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5 0.00000000 0.00000000 0.00571325 -0.00263196 0.00000000
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6 0.00000000 0.00000000 0.00263196 0.00571325 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.05690649
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8 0.00000000 0.00000000 -0.01197811 0.00551804 0.00000000
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9 0.00000000 0.00000000 -0.00551804 -0.01197811 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.12514619
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11 0.00000000 0.00000000 0.00323564 -0.00149059 0.00000000
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12 0.00000000 0.00000000 0.00149059 0.00323564 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03404301
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14 -0.00000034 -0.00022183 0.00000000 0.00000000 -0.04244702
|
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15 -0.00025614 0.00000039 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.00555282 0.00255806 0.00000000
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17 0.00000034 0.00022183 0.00000000 0.00000000 -0.04244702
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18 0.00000000 0.00000000 -0.00255806 -0.00555282 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.08014514
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20 0.00000017 0.00011060 0.00000000 0.00000000 0.00997273
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21 0.00012771 -0.00000019 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00276687 -0.00127463 0.00000000
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23 -0.00000017 -0.00011060 0.00000000 0.00000000 0.00997273
|
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24 0.00000000 0.00000000 0.00127463 0.00276687 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.05143510
|
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26 0.00000000 0.00000000 0.00371434 -0.00171111 0.00000000
|
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27 0.00000000 0.00000000 0.00076523 0.00166110 0.00000000
|
||
28 0.00000000 0.00000046 0.00000000 0.00000000 -0.01786854
|
||
29 0.00000000 0.00000000 0.00166110 -0.00076523 0.00000000
|
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30 0.00000053 -0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00167141 -0.00076998 0.00000000
|
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32 0.00000000 0.00000000 0.00171111 0.00371434 0.00000000
|
||
33 -0.00000000 -0.00000046 0.00000000 0.00000000 -0.01786854
|
||
34 0.00000000 0.00000000 0.00076998 0.00167141 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.04057480
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05632285
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02958528
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00086620
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.03738472
|
||
40 0.00000000 0.00000000 -0.00010389 0.00004786 0.00000000
|
||
41 0.00000000 0.00000000 -0.00004786 -0.00010389 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.02388662
|
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43 0.00000000 0.00000000 0.00021335 -0.00009828 0.00000000
|
||
44 0.00000000 0.00000000 0.00009828 0.00021335 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.06061252
|
||
46 0.00000000 0.00000000 -0.00006603 0.00003042 0.00000000
|
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47 0.00000000 0.00000000 -0.00003042 -0.00006603 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01682410
|
||
49 0.00161050 1.05949938 0.00000000 -0.00000000 0.60983596
|
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50 1.22340450 -0.00185964 0.00000000 -0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -1.11115151 0.51188209 0.00000000
|
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52 -0.00161050 -1.05949938 -0.00000000 0.00000000 0.60983596
|
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53 -0.00000000 -0.00000000 -0.51188209 -1.11115151 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22147838
|
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55 -0.00078109 -0.51385615 -0.00000000 0.00000000 -0.29416301
|
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56 -0.59334998 0.00090193 -0.00000000 0.00000000 0.00000000
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57 -0.00000000 -0.00000000 0.53891091 -0.24826393 0.00000000
|
||
58 0.00078109 0.51385615 0.00000000 -0.00000000 -0.29416301
|
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59 0.00000000 0.00000000 0.24826393 0.53891091 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.59602955
|
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61 0.00000000 0.00000000 -0.00006215 0.00002863 0.00000000
|
||
62 0.00000000 0.00000000 -0.00001280 -0.00002780 0.00000000
|
||
63 -0.00000001 -0.00000393 0.00000000 0.00000000 -0.00938991
|
||
64 0.00000000 0.00000000 -0.00002780 0.00001280 0.00000000
|
||
65 -0.00000454 0.00000001 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00002267 0.00001044 0.00000000
|
||
67 0.00000000 0.00000000 -0.00002863 -0.00006215 0.00000000
|
||
68 0.00000001 0.00000393 0.00000000 0.00000000 -0.00938991
|
||
69 0.00000000 0.00000000 -0.00001044 -0.00002267 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02198936
|
||
61 62 63 64 65
|
||
1 14.32648161 3.61770818 0.00000000 0.00000000 1.86083975
|
||
2 -3.24951912 -0.76624276 0.00000000 0.00000000 -0.37884497
|
||
3 -9.47682700 -2.44283733 0.00000000 0.00000000 -1.27005682
|
||
4 -3.78625977 -0.93744965 0.00000000 0.00000000 -0.45515159
|
||
5 0.00000000 0.00000000 0.06689903 -1.35822206 0.00000000
|
||
6 0.00000000 0.00000000 -1.35822206 -0.06689903 0.00000000
|
||
7 -0.19887812 1.03930558 0.00000000 0.00000000 -0.41319443
|
||
8 0.00000000 0.00000000 -0.44212460 8.97626383 0.00000000
|
||
9 0.00000000 0.00000000 8.97626383 0.44212460 0.00000000
|
||
10 1.40875868 -6.94239094 0.00000000 0.00000000 2.76623767
|
||
11 0.00000000 0.00000000 0.03269972 -0.66388823 0.00000000
|
||
12 0.00000000 0.00000000 -0.66388823 -0.03269972 0.00000000
|
||
13 -0.09578438 0.51044695 0.00000000 0.00000000 -0.18153735
|
||
14 -0.56195809 -0.16206279 0.00000000 0.00000000 -0.08520823
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00001518 -0.00030823 0.00000000
|
||
17 -0.56195809 -0.16206279 0.00000000 0.00000000 -0.08520823
|
||
18 0.00000000 0.00000000 -0.00030823 -0.00001518 0.00000000
|
||
19 -0.56628921 -0.15685429 0.00000000 0.00000000 -0.09546593
|
||
20 0.93688967 0.24898314 0.00000000 0.00000000 0.12477985
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00001230 0.00024977 0.00000000
|
||
23 0.93688967 0.24898314 0.00000000 0.00000000 0.12477985
|
||
24 0.00000000 0.00000000 0.00024977 0.00001230 0.00000000
|
||
25 0.93992800 0.24592554 0.00000000 0.00000000 0.13618523
|
||
26 0.00000000 0.00000000 0.24791264 -5.03326269 0.00000000
|
||
27 0.00000000 0.00000000 -2.25094350 -0.11086990 0.00000000
|
||
28 -0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
|
||
29 0.00000000 0.00000000 0.11086990 -2.25094350 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.11086741 -2.25089287 0.00000000
|
||
32 0.00000000 0.00000000 -5.03326269 -0.24791264 0.00000000
|
||
33 -0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
|
||
34 0.00000000 0.00000000 -2.25089287 -0.11086741 0.00000000
|
||
35 -0.80112612 3.90076897 0.00000000 0.00000000 -1.55976784
|
||
36 3.27271904 -4.36203273 0.00000000 0.00000000 -13.81868549
|
||
37 -0.79626219 0.98864847 0.00000000 0.00000000 3.09642340
|
||
38 -2.11208018 2.90855255 0.00000000 0.00000000 9.13732966
|
||
39 -0.90055774 1.11456889 0.00000000 0.00000000 3.65339801
|
||
40 0.00000000 0.00000000 0.00855958 -0.17378143 0.00000000
|
||
41 0.00000000 0.00000000 -0.17378143 -0.00855958 0.00000000
|
||
42 0.12580778 -0.58520264 0.00000000 0.00000000 0.15914737
|
||
43 0.00000000 0.00000000 -0.05974673 1.21301199 0.00000000
|
||
44 0.00000000 0.00000000 1.21301199 0.05974673 0.00000000
|
||
45 -0.89616533 4.20374296 0.00000000 0.00000000 -1.10455651
|
||
46 0.00000000 0.00000000 0.00411100 -0.08346391 0.00000000
|
||
47 0.00000000 0.00000000 -0.08346391 -0.00411100 0.00000000
|
||
48 0.07810061 -0.26672454 0.00000000 0.00000000 0.07922460
|
||
49 -0.11081146 0.16053326 0.00000000 0.00000000 0.55876533
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00012493 0.00253641 0.00000000
|
||
52 -0.11081146 0.16053326 0.00000000 0.00000000 0.55876533
|
||
53 0.00000000 0.00000000 0.00253641 0.00012493 0.00000000
|
||
54 -0.10717671 0.18501123 0.00000000 0.00000000 0.55523424
|
||
55 0.20479474 -0.27721123 0.00000000 0.00000000 -0.90218394
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00010007 -0.00203178 0.00000000
|
||
58 0.20479474 -0.27721123 0.00000000 0.00000000 -0.90218394
|
||
59 0.00000000 0.00000000 -0.00203178 -0.00010007 0.00000000
|
||
60 0.19875869 -0.29794555 0.00000000 0.00000000 -0.89996764
|
||
61 0.00000000 0.00000000 0.03387420 -0.68773320 0.00000000
|
||
62 0.00000000 0.00000000 -0.30756364 -0.01514900 0.00000000
|
||
63 0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
|
||
64 0.00000000 0.00000000 0.01514900 -0.30756364 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.01512905 -0.30715852 0.00000000
|
||
67 0.00000000 0.00000000 -0.68773320 -0.03387420 0.00000000
|
||
68 0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
|
||
69 0.00000000 0.00000000 -0.30715852 -0.01512905 0.00000000
|
||
70 0.50585933 -2.39841881 0.00000000 0.00000000 0.62467183
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.16991252 54.67721126 -53.70859650
|
||
2 0.00000000 0.00000000 -0.01398661 -26.52719109 25.99153531
|
||
3 0.00000000 0.00000000 -0.20794770 -32.18516400 31.76035188
|
||
4 0.00000000 0.00000000 0.03127222 -15.41779269 15.01341677
|
||
5 -0.03907230 0.20850998 0.00000000 0.00000000 0.00000000
|
||
6 0.20850998 0.03907230 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.87638838 0.03036077 -0.03503445
|
||
8 0.24775896 -1.32216984 0.00000000 0.00000000 0.00000000
|
||
9 -1.32216984 -0.24775896 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -5.31329030 -0.11456136 0.13030053
|
||
11 -0.01948989 0.10400814 0.00000000 0.00000000 0.00000000
|
||
12 0.10400814 0.01948989 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.45610201 -0.00711430 -0.05703310
|
||
14 0.00000000 0.00000000 0.00412457 3.54917147 -3.47425530
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00044664 -0.00238353 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00412457 3.54917147 -3.47425530
|
||
18 -0.00238353 -0.00044664 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.02688336 3.55074542 -3.46863945
|
||
20 0.00000000 0.00000000 0.01328684 3.29624087 -3.26110562
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00036460 0.00194569 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01328684 3.29624087 -3.26110562
|
||
24 0.00194569 0.00036460 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.03976910 3.28997447 -3.27430535
|
||
26 -0.13757313 0.73416130 0.00000000 0.00000000 0.00000000
|
||
27 0.32832692 0.06152457 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.30253616 0.02581885 -0.02317689
|
||
29 -0.06152457 0.32832692 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.06159848 0.32872133 0.00000000 0.00000000 0.00000000
|
||
32 0.73416130 0.13757313 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.30253616 0.02581885 -0.02317689
|
||
34 0.32872133 0.06159848 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.91778793 0.05808248 -0.05248938
|
||
36 0.00000000 0.00000000 -0.82715188 53.02453862 55.34430532
|
||
37 0.00000000 0.00000000 0.15079047 -25.72676809 -26.78444663
|
||
38 0.00000000 0.00000000 0.64460942 -31.20717809 -32.72242883
|
||
39 0.00000000 0.00000000 0.14962877 -14.95590383 -15.47483792
|
||
40 0.24809774 -1.32397777 0.00000000 0.00000000 0.00000000
|
||
41 -1.32397777 -0.24809774 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.27387715 -0.02930105 -0.03593207
|
||
43 -1.64866119 8.79810810 0.00000000 0.00000000 0.00000000
|
||
44 8.79810810 1.64866119 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.08401420 0.11064274 0.13368619
|
||
46 0.12209983 -0.65158778 0.00000000 0.00000000 0.00000000
|
||
47 -0.65158778 -0.12209983 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.64809017 0.00883478 -0.05678846
|
||
49 0.00000000 0.00000000 0.02875000 3.44206724 3.58021247
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00007347 -0.00039207 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02875000 3.44206724 3.58021247
|
||
53 -0.00039207 -0.00007347 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.05311039 3.44381464 3.57464164
|
||
55 0.00000000 0.00000000 -0.05988030 3.19555136 3.35935751
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00005928 0.00031636 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.05988030 3.19555136 3.35935751
|
||
59 0.00031636 0.00005928 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.08053197 3.18888035 3.37236642
|
||
61 0.92463846 -4.93434863 0.00000000 0.00000000 0.00000000
|
||
62 -2.20670779 -0.41351089 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.00421419 -0.02512539 -0.02394160
|
||
64 0.41351089 -2.20670779 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.41352271 -2.20677090 0.00000000 0.00000000 0.00000000
|
||
67 -4.93434863 -0.92463846 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.00421419 -0.02512539 -0.02394160
|
||
69 -2.20677090 -0.41352271 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.48555428 -0.05650689 -0.05421336
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.00655653 -0.72320914 -0.10474258 0.05939506 -0.10344318
|
||
2 0.00036021 -0.01967867 -0.00320249 -0.35239764 -0.10508908
|
||
3 0.00371604 0.77061217 0.02247675 2.87981510 1.00532050
|
||
4 -0.00039996 -0.86763586 -0.16721891 -1.79245278 -0.60205259
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||
61 62 63 64 65
|
||
1 3.27271904 4.36203273 0.00000000 0.00000000 13.81868549
|
||
2 -0.79626219 -0.98864847 -0.00000000 0.00000000 -3.09642340
|
||
3 -2.11208018 -2.90855255 -0.00000000 0.00000000 -9.13732966
|
||
4 -0.90055774 -1.11456889 -0.00000000 0.00000000 -3.65339801
|
||
5 0.00000000 0.00000000 0.01753148 0.17310661 0.00000000
|
||
6 0.00000000 0.00000000 -0.17310661 0.01753148 0.00000000
|
||
7 -0.12580778 -0.58520264 0.00000000 0.00000000 0.15914737
|
||
8 0.00000000 0.00000000 -0.12237151 -1.20830169 0.00000000
|
||
9 0.00000000 0.00000000 1.20830169 -0.12237151 -0.00000000
|
||
10 0.89616533 4.20374296 -0.00000000 0.00000000 -1.10455651
|
||
11 0.00000000 0.00000000 0.00842004 0.08313981 0.00000000
|
||
12 0.00000000 0.00000000 -0.08313981 0.00842004 0.00000000
|
||
13 -0.07810061 -0.26672454 0.00000000 0.00000000 0.07922460
|
||
14 -0.11081146 -0.16053326 0.00000000 0.00000000 -0.55876533
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00025588 0.00252656 0.00000000
|
||
17 -0.11081146 -0.16053326 0.00000000 0.00000000 -0.55876533
|
||
18 0.00000000 0.00000000 -0.00252656 0.00025588 0.00000000
|
||
19 -0.10717671 -0.18501123 0.00000000 0.00000000 -0.55523424
|
||
20 0.20479474 0.27721123 0.00000000 0.00000000 0.90218394
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00020497 -0.00202389 0.00000000
|
||
23 0.20479474 0.27721123 0.00000000 0.00000000 0.90218394
|
||
24 0.00000000 0.00000000 0.00202389 -0.00020497 0.00000000
|
||
25 0.19875869 0.29794555 0.00000000 0.00000000 0.89996764
|
||
26 0.00000000 0.00000000 0.06938015 0.68506263 0.00000000
|
||
27 0.00000000 0.00000000 -0.30636932 0.03102774 0.00000000
|
||
28 -0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
|
||
29 0.00000000 0.00000000 0.03102774 0.30636932 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.03098688 0.30596578 0.00000000
|
||
32 0.00000000 0.00000000 -0.68506263 0.06938015 0.00000000
|
||
33 -0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
|
||
34 0.00000000 0.00000000 -0.30596578 0.03098688 0.00000000
|
||
35 -0.50585933 -2.39841881 0.00000000 0.00000000 0.62467183
|
||
36 14.32648161 -3.61770818 -0.00000000 0.00000000 -1.86083975
|
||
37 -3.24951912 0.76624276 0.00000000 0.00000000 0.37884497
|
||
38 -9.47682700 2.44283733 0.00000000 0.00000000 1.27005682
|
||
39 -3.78625977 0.93744965 0.00000000 0.00000000 0.45515159
|
||
40 0.00000000 0.00000000 0.13702064 1.35294789 0.00000000
|
||
41 0.00000000 0.00000000 -1.35294789 0.13702064 0.00000000
|
||
42 0.19887812 1.03930558 0.00000000 0.00000000 -0.41319443
|
||
43 0.00000000 0.00000000 -0.90554666 -8.94140770 0.00000000
|
||
44 0.00000000 0.00000000 8.94140770 -0.90554666 -0.00000000
|
||
45 -1.40875868 -6.94239094 0.00000000 0.00000000 2.76623767
|
||
46 0.00000000 0.00000000 0.06697461 0.66131026 0.00000000
|
||
47 0.00000000 0.00000000 -0.66131026 0.06697461 0.00000000
|
||
48 0.09578438 0.51044695 0.00000000 0.00000000 -0.18153735
|
||
49 -0.56195809 0.16206279 0.00000000 0.00000000 0.08520823
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00003110 -0.00030703 0.00000000
|
||
52 -0.56195809 0.16206279 0.00000000 0.00000000 0.08520823
|
||
53 0.00000000 0.00000000 0.00030703 -0.00003110 0.00000000
|
||
54 -0.56628921 0.15685429 0.00000000 0.00000000 0.09546593
|
||
55 0.93688967 -0.24898314 0.00000000 0.00000000 -0.12477985
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00002520 0.00024880 0.00000000
|
||
58 0.93688967 -0.24898314 0.00000000 0.00000000 -0.12477985
|
||
59 0.00000000 0.00000000 -0.00024880 0.00002520 0.00000000
|
||
60 0.93992800 -0.24592554 0.00000000 0.00000000 -0.13618523
|
||
61 0.00000000 0.00000000 0.50776741 5.01371780 0.00000000
|
||
62 0.00000000 0.00000000 -2.24220277 0.22708049 0.00000000
|
||
63 0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
|
||
64 0.00000000 0.00000000 0.22708049 2.24220277 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.22707538 2.24215232 0.00000000
|
||
67 0.00000000 0.00000000 -5.01371780 0.50776741 0.00000000
|
||
68 0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
|
||
69 0.00000000 0.00000000 -2.24215232 0.22707538 0.00000000
|
||
70 0.80112612 3.90076897 -0.00000000 0.00000000 -1.55976784
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.82715188 53.02453863 -55.34430531
|
||
2 0.00000000 0.00000000 0.15079047 -25.72676809 26.78444663
|
||
3 0.00000000 0.00000000 0.64460942 -31.20717809 32.72242882
|
||
4 0.00000000 0.00000000 0.14962877 -14.95590384 15.47483792
|
||
5 0.14842255 1.33882052 0.00000000 0.00000000 0.00000000
|
||
6 -1.33882052 0.14842255 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.27387715 0.02930105 -0.03593207
|
||
8 -0.98629875 -8.89674124 0.00000000 0.00000000 0.00000000
|
||
9 8.89674124 -0.98629875 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.08401420 -0.11064274 0.13368619
|
||
11 0.07304527 0.65889254 0.00000000 0.00000000 0.00000000
|
||
12 -0.65889254 0.07304527 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.64809017 -0.00883478 -0.05678846
|
||
14 0.00000000 0.00000000 0.02875000 3.44206724 -3.58021247
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00004395 -0.00039646 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02875000 3.44206724 -3.58021247
|
||
18 0.00039646 -0.00004395 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05311039 3.44381464 -3.57464164
|
||
20 0.00000000 0.00000000 -0.05988030 3.19555136 -3.35935751
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00003547 0.00031991 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.05988030 3.19555136 -3.35935751
|
||
24 -0.00031991 0.00003547 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.08053197 3.18888036 -3.37236642
|
||
26 0.55315777 4.98966624 0.00000000 0.00000000 0.00000000
|
||
27 -2.23144658 0.24737968 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.00421419 0.02512539 -0.02394160
|
||
29 0.24737968 2.23144658 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.24738675 2.23151039 0.00000000 0.00000000 0.00000000
|
||
32 -4.98966624 0.55315777 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.00421419 0.02512539 -0.02394160
|
||
34 -2.23151039 0.24738675 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.48555428 0.05650689 -0.05421336
|
||
36 0.00000000 0.00000000 0.16991252 54.67721126 53.70859651
|
||
37 0.00000000 0.00000000 -0.01398661 -26.52719109 -25.99153531
|
||
38 0.00000000 0.00000000 -0.20794770 -32.18516400 -31.76035188
|
||
39 0.00000000 0.00000000 0.03127222 -15.41779269 -15.01341677
|
||
40 -0.02337470 -0.21084753 0.00000000 0.00000000 0.00000000
|
||
41 0.21084753 -0.02337470 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.87638838 -0.03036077 -0.03503445
|
||
43 0.14821987 1.33699232 0.00000000 0.00000000 0.00000000
|
||
44 -1.33699232 0.14821987 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.31329030 0.11456136 0.13030053
|
||
46 -0.01165968 -0.10517414 0.00000000 0.00000000 0.00000000
|
||
47 0.10517414 -0.01165968 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.45610201 0.00711430 -0.05703310
|
||
49 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00026720 -0.00241025 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530
|
||
53 0.00241025 -0.00026720 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02688336 3.55074542 3.46863945
|
||
55 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00021812 0.00196750 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562
|
||
59 -0.00196750 0.00021812 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.03976910 3.28997447 3.27430535
|
||
61 -0.08230205 -0.74239178 0.00000000 0.00000000 0.00000000
|
||
62 0.33200770 -0.03680660 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689
|
||
64 -0.03680660 -0.33200770 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.03685081 -0.33240653 0.00000000 0.00000000 0.00000000
|
||
67 0.74239178 -0.08230205 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689
|
||
69 0.33240653 -0.03685081 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.91778793 -0.05808248 -0.05248938
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993312
|
||
2 0.04663442
|
||
3 0.24910261
|
||
4 0.35320199
|
||
5 0.45510194
|
||
6 0.47725186
|
||
7 0.47725186
|
||
8 0.54569862
|
||
9 0.54569862
|
||
10 0.61453536
|
||
11 1.12743742
|
||
12 1.22268157
|
||
13 1.78345485
|
||
14 1.82334030
|
||
15 1.82334030
|
||
16 1.89672169
|
||
17 1.89672169
|
||
18 1.97391574
|
||
19 2.06811831
|
||
20 2.06811831
|
||
21 2.06827065
|
||
22 2.06827065
|
||
23 2.08393402
|
||
24 2.11288888
|
||
25 2.11288888
|
||
26 2.11297514
|
||
27 2.11297514
|
||
28 2.13079051
|
||
29 3.05223841
|
||
30 3.13895941
|
||
31 4.39400234
|
||
32 4.42788581
|
||
33 4.42788581
|
||
34 4.48235771
|
||
35 4.48235771
|
||
36 4.58371952
|
||
37 6.05496540
|
||
38 6.05496540
|
||
39 6.05496654
|
||
40 6.05496654
|
||
41 6.05496838
|
||
42 6.05496838
|
||
43 6.05518882
|
||
44 6.08666008
|
||
45 6.08666008
|
||
46 6.08666015
|
||
47 6.08666015
|
||
48 6.08666016
|
||
49 6.08666016
|
||
50 6.08687401
|
||
51 8.12078940
|
||
52 8.12078940
|
||
53 8.12080404
|
||
54 8.12080404
|
||
55 8.12371148
|
||
56 8.16491988
|
||
57 8.16491988
|
||
58 8.16493348
|
||
59 8.16493348
|
||
60 8.16816585
|
||
61 9.63644185
|
||
62 9.68907456
|
||
63 9.69935653
|
||
64 9.69935653
|
||
65 9.70727035
|
||
66 9.74417409
|
||
67 9.74417409
|
||
68 9.78732286
|
||
69 22.24276648
|
||
70 22.63787315
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993312
|
||
2 0.04663442
|
||
3 0.24910261
|
||
4 0.35320199
|
||
5 0.45510194
|
||
6 0.47725186
|
||
7 0.47725186
|
||
8 0.54569862
|
||
9 0.54569862
|
||
10 0.61453536
|
||
11 1.12743742
|
||
12 1.22268157
|
||
13 1.78345485
|
||
14 1.82334030
|
||
15 1.82334030
|
||
16 1.89672169
|
||
17 1.89672169
|
||
18 1.97391574
|
||
19 2.06811831
|
||
20 2.06811831
|
||
21 2.06827065
|
||
22 2.06827065
|
||
23 2.08393402
|
||
24 2.11288888
|
||
25 2.11288888
|
||
26 2.11297514
|
||
27 2.11297514
|
||
28 2.13079051
|
||
29 3.05223841
|
||
30 3.13895941
|
||
31 4.39400234
|
||
32 4.42788581
|
||
33 4.42788581
|
||
34 4.48235771
|
||
35 4.48235771
|
||
36 4.58371952
|
||
37 6.05496540
|
||
38 6.05496540
|
||
39 6.05496654
|
||
40 6.05496654
|
||
41 6.05496838
|
||
42 6.05496838
|
||
43 6.05518882
|
||
44 6.08666008
|
||
45 6.08666008
|
||
46 6.08666015
|
||
47 6.08666015
|
||
48 6.08666016
|
||
49 6.08666016
|
||
50 6.08687401
|
||
51 8.12078940
|
||
52 8.12078940
|
||
53 8.12080404
|
||
54 8.12080404
|
||
55 8.12371148
|
||
56 8.16491988
|
||
57 8.16491988
|
||
58 8.16493348
|
||
59 8.16493348
|
||
60 8.16816585
|
||
61 9.63644185
|
||
62 9.68907456
|
||
63 9.69935653
|
||
64 9.69935653
|
||
65 9.70727035
|
||
66 9.74417409
|
||
67 9.74417409
|
||
68 9.78732286
|
||
69 22.24276648
|
||
70 22.63787315
|
||
|
||
Total CPU time for UHF = 1.517 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.481 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 | 0.548539 | 14.926498 |
|
||
| 2 | 0.548873 | 14.935600 |
|
||
| 3 | 0.793439 | 21.590568 |
|
||
| 4 | 0.793567 | 21.594069 |
|
||
| 5 | 0.857130 | 23.323694 |
|
||
| 6 | 0.857952 | 23.346054 |
|
||
| 7 | 0.984584 | 26.791896 |
|
||
| 8 | 0.995174 | 27.080050 |
|
||
| 9 | 1.031113 | 28.058012 |
|
||
| 10 | 1.031113 | 28.058012 |
|
||
| 11 | 1.037461 | 28.230762 |
|
||
| 12 | 1.037461 | 28.230762 |
|
||
| 13 | 1.052086 | 28.628715 |
|
||
| 14 | 1.052086 | 28.628715 |
|
||
| 15 | 1.052260 | 28.633462 |
|
||
| 16 | 1.052260 | 28.633462 |
|
||
| 17 | 1.140643 | 31.038468 |
|
||
| 18 | 1.141556 | 31.063319 |
|
||
| 19 | 1.702184 | 46.318784 |
|
||
| 20 | 1.703006 | 46.341143 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603873 -13.603873| 0.021613 0.021613| 0.963913 0.963913| -13.583040 -13.583040|
|
||
| 2| 1.268987 1.268987| -0.755308 -0.755308| 0.982227 0.982227| 0.527104 0.527104|
|
||
| 3| 6.778427 6.778427| -0.184248 -0.184248| 0.993295 0.993295| 6.595415 6.595415|
|
||
| 4| 9.611116 9.611116| -0.953556 -0.953556| 0.969924 0.969924| 8.686238 8.686238|
|
||
| 5| 12.383955 12.383955| -0.373098 -0.373098| 0.986629 0.986629| 12.015845 12.015845|
|
||
| 6| 12.986685 12.986685| -0.294027 -0.294027| 0.990281 0.990281| 12.695515 12.695515|
|
||
| 7| 12.986685 12.986685| -0.294027 -0.294027| 0.990281 0.990281| 12.695515 12.695515|
|
||
| 8| 14.849216 14.849216| -0.572451 -0.572451| 0.978406 0.978406| 14.289126 14.289126|
|
||
| 9| 14.849216 14.849216| -0.572451 -0.572451| 0.978406 0.978406| 14.289126 14.289126|
|
||
| 10| 16.722359 16.722359| -0.552807 -0.552807| 0.917335 0.917335| 16.215250 16.215250|
|
||
| 11| 30.679135 30.679135| -0.477302 -0.477302| 0.792710 0.792710| 30.300773 30.300773|
|
||
| 12| 33.270860 33.270860| -0.486831 -0.486831| 0.510661 0.510661| 33.022255 33.022255|
|
||
| 13| 48.530278 48.530278| -0.644850 -0.644850| 0.821140 0.821140| 48.000766 48.000766|
|
||
| 14| 49.615617 49.615617| -0.847344 -0.847344| 0.946784 0.946784| 48.813365 48.813365|
|
||
| 15| 49.615617 49.615617| -0.847344 -0.847344| 0.946784 0.946784| 48.813365 48.813365|
|
||
| 16| 51.612426 51.612426| -1.048007 -1.048007| 0.931854 0.931854| 50.635837 50.635837|
|
||
| 17| 51.612426 51.612426| -1.048007 -1.048007| 0.931854 0.931854| 50.635837 50.635837|
|
||
| 18| 53.712983 53.712983| -1.091105 -1.091105| 0.813942 0.813942| 52.824887 52.824887|
|
||
| 19| 56.276366 56.276366| -0.565400 -0.565400| 0.955153 0.955153| 55.736323 55.736323|
|
||
| 20| 56.276366 56.276366| -0.565400 -0.565400| 0.955153 0.955153| 55.736323 55.736323|
|
||
| 21| 56.280511 56.280511| -0.543064 -0.543064| 0.950943 0.950943| 55.764088 55.764088|
|
||
| 22| 56.280511 56.280511| -0.543064 -0.543064| 0.950943 0.950943| 55.764088 55.764088|
|
||
| 23| 56.706733 56.706733| -0.635002 -0.635002| 0.849276 0.849276| 56.167441 56.167441|
|
||
| 24| 57.494635 57.494635| -0.665329 -0.665329| 0.950408 0.950408| 56.862301 56.862301|
|
||
| 25| 57.494635 57.494635| -0.665329 -0.665329| 0.950408 0.950408| 56.862301 56.862301|
|
||
| 26| 57.496982 57.496982| -0.644474 -0.644474| 0.946464 0.946464| 56.887011 56.887011|
|
||
| 27| 57.496982 57.496982| -0.644474 -0.644474| 0.946464 0.946464| 56.887011 56.887011|
|
||
| 28| 57.981763 57.981763| -0.687491 -0.687491| 0.726281 0.726281| 57.482451 57.482451|
|
||
| 29| 83.055638 83.055638| 0.322362 0.322362| 0.653093 0.653093| 83.266170 83.266170|
|
||
| 30| 85.415436 85.415436| 0.755843 0.755843| 0.404060 0.404060| 85.720842 85.720842|
|
||
| 31| 119.566894 119.566894| -0.538304 -0.538304| 0.856338 0.856338| 119.105924 119.105924|
|
||
| 32| 120.488910 120.488910| -0.737368 -0.737368| 0.719649 0.719649| 119.958264 119.958264|
|
||
| 33| 120.488910 120.488910| -0.737368 -0.737368| 0.719649 0.719649| 119.958264 119.958264|
|
||
| 34| 121.971166 121.971166| -0.773268 -0.773268| 0.865233 0.865233| 121.302109 121.302109|
|
||
| 35| 121.971166 121.971166| -0.773268 -0.773268| 0.865233 0.865233| 121.302109 121.302109|
|
||
| 36| 124.729361 124.729361| -0.857401 -0.857401| 0.878035 0.878035| 123.976533 123.976533|
|
||
| 37| 164.764001 164.764001| -0.773281 -0.773281| 0.959354 0.959354| 164.022151 164.022151|
|
||
| 38| 164.764001 164.764001| -0.773281 -0.773281| 0.959354 0.959354| 164.022151 164.022151|
|
||
| 39| 164.764032 164.764032| -0.772229 -0.772229| 0.959319 0.959319| 164.023218 164.023218|
|
||
| 40| 164.764032 164.764032| -0.772229 -0.772229| 0.959319 0.959319| 164.023218 164.023218|
|
||
| 41| 164.764082 164.764082| -0.770991 -0.770991| 0.959249 0.959249| 164.024509 164.024509|
|
||
| 42| 164.764082 164.764082| -0.770991 -0.770991| 0.959249 0.959249| 164.024509 164.024509|
|
||
| 43| 164.770080 164.770080| -0.770605 -0.770605| 0.958979 0.958979| 164.031086 164.031086|
|
||
| 44| 165.626457 165.626457| -0.809510 -0.809510| 0.956682 0.956682| 164.852013 164.852013|
|
||
| 45| 165.626457 165.626457| -0.809510 -0.809510| 0.956682 0.956682| 164.852013 164.852013|
|
||
| 46| 165.626459 165.626459| -0.811647 -0.811647| 0.957241 0.957241| 164.849517 164.849517|
|
||
| 47| 165.626459 165.626459| -0.811647 -0.811647| 0.957241 0.957241| 164.849517 164.849517|
|
||
| 48| 165.626459 165.626459| -0.810586 -0.810586| 0.957203 0.957203| 164.850563 164.850563|
|
||
| 49| 165.626459 165.626459| -0.810586 -0.810586| 0.957203 0.957203| 164.850563 164.850563|
|
||
| 50| 165.632278 165.632278| -0.809849 -0.809849| 0.953705 0.953705| 164.859921 164.859921|
|
||
| 51| 220.977935 220.977935| -2.242565 -2.242565| 0.865934 0.865934| 219.036023 219.036023|
|
||
| 52| 220.977935 220.977935| -2.242565 -2.242565| 0.865934 0.865934| 219.036023 219.036023|
|
||
| 53| 220.978334 220.978334| -2.228410 -2.228410| 0.864075 0.864075| 219.052822 219.052822|
|
||
| 54| 220.978334 220.978334| -2.228410 -2.228410| 0.864075 0.864075| 219.052822 219.052822|
|
||
| 55| 221.057449 221.057449| -2.232883 -2.232883| 0.862281 0.862281| 219.132077 219.132077|
|
||
| 56| 222.178787 222.178787| -2.337497 -2.337497| 0.859135 0.859135| 220.170561 220.170561|
|
||
| 57| 222.178787 222.178787| -2.337497 -2.337497| 0.859135 0.859135| 220.170561 220.170561|
|
||
| 58| 222.179157 222.179157| -2.323682 -2.323682| 0.857754 0.857754| 220.186009 220.186009|
|
||
| 59| 222.179157 222.179157| -2.323682 -2.323682| 0.857754 0.857754| 220.186009 220.186009|
|
||
| 60| 222.267114 222.267114| -2.329942 -2.329942| 0.849590 0.849590| 220.287619 220.287619|
|
||
| 61| 262.220939 262.220939| -2.763360 -2.763360| 0.877197 0.877197| 259.796929 259.796929|
|
||
| 62| 263.653148 263.653148| -1.804233 -1.804233| 0.796707 0.796707| 262.215702 262.215702|
|
||
| 63| 263.932935 263.932935| -1.713565 -1.713565| 0.928590 0.928590| 262.341735 262.341735|
|
||
| 64| 263.932935 263.932935| -1.713565 -1.713565| 0.928590 0.928590| 262.341735 262.341735|
|
||
| 65| 264.148281 264.148281| -2.723593 -2.723593| 0.777466 0.777466| 262.030781 262.030781|
|
||
| 66| 265.152483 265.152483| -1.785580 -1.785580| 0.925037 0.925037| 263.500754 263.500754|
|
||
| 67| 265.152483 265.152483| -1.785580 -1.785580| 0.925037 0.925037| 263.500754 263.500754|
|
||
| 68| 266.326620 266.326620| -1.857408 -1.857408| 0.907152 0.907152| 264.641669 264.641669|
|
||
| 69| 605.256505 605.256505| -0.843875 -0.843875| 0.972642 0.972642| 604.435716 604.435716|
|
||
| 70| 616.007905 616.007905| -1.397484 -1.397484| 0.912394 0.912394| 614.732850 614.732850|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.583040 eV
|
||
UG0W0 LUMO energy: 0.527104 eV
|
||
UG0W0 HOMO-LUMO gap : 14.110143 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028286 au
|
||
RPA@UG0W0 correlation energy: -0.028348 au
|
||
GM@UG0W0 total energy : -1.054145 au
|
||
GM@UG0W0 correlation energy: -0.054207 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.355973 | 9.686524 |
|
||
| 2 | 0.356248 | 9.694011 |
|
||
| 3 | 0.483624 | 13.160085 |
|
||
| 4 | 0.484980 | 13.196985 |
|
||
| 5 | 0.577542 | 15.715707 |
|
||
| 6 | 0.589163 | 16.031953 |
|
||
| 7 | 0.604831 | 16.458296 |
|
||
| 8 | 0.604831 | 16.458296 |
|
||
| 9 | 0.611990 | 16.653107 |
|
||
| 10 | 0.611990 | 16.653107 |
|
||
| 11 | 0.702340 | 19.111647 |
|
||
| 12 | 0.704294 | 19.164826 |
|
||
| 13 | 0.869692 | 23.665522 |
|
||
| 14 | 0.869692 | 23.665522 |
|
||
| 15 | 0.869812 | 23.668784 |
|
||
| 16 | 0.869812 | 23.668784 |
|
||
| 17 | 0.892211 | 24.278285 |
|
||
| 18 | 0.893778 | 24.320951 |
|
||
| 19 | 1.245535 | 33.892734 |
|
||
| 20 | 1.245610 | 33.894768 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.464464 0.215727 0.051235
|
||
3 -0.000000 0.000000 -0.251828 0.063418 0.020447
|
||
4 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 -1.178198 1.388151 0.534477
|
||
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 -1.319271 0.209143 0.000000 1.784216 0.727949
|
||
10 -0.209143 -1.319271 0.000000 1.784216 0.727949
|
||
11 0.000000 0.000000 0.396750 0.157410 0.073704
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.005886 0.013002 0.000000 0.000204 0.000118
|
||
14 -0.013002 0.005886 0.000000 0.000204 0.000118
|
||
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 0.148625 0.022089 0.013162
|
||
19 -0.000000 0.000000 0.004769 0.000023 0.000019
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.686524 eV f = 0.0000 <S**2> = 0.2499
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698192
|
||
1B -> 2B = -0.698192
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.694011 eV f = 0.0512 <S**2> = 0.2653
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698674
|
||
1B -> 2B = -0.698674
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.160085 eV f = 0.0204 <S**2> = 0.9691
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697189
|
||
1B -> 3B = 0.697189
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.196985 eV f = 0.0000 <S**2> = 0.9705
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.696587
|
||
1B -> 3B = 0.696587
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.715707 eV f = 0.5345 <S**2> = 0.9053
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.470000
|
||
1A -> 5A = -0.479769
|
||
1A -> 10A = 0.197116
|
||
1B -> 4B = 0.470000
|
||
1B -> 5B = -0.479769
|
||
1B -> 10B = -0.197116
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.031953 eV f = 0.0000 <S**2> = 0.8847
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.490635
|
||
1A -> 5A = -0.463372
|
||
1A -> 10A = 0.195163
|
||
1B -> 4B = -0.490635
|
||
1B -> 5B = 0.463372
|
||
1B -> 10B = 0.195163
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.458296 eV f = 0.0000 <S**2> = 1.0026
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.132296
|
||
1A -> 7A = 0.690823
|
||
1B -> 6B = -0.157518
|
||
1B -> 7B = -0.685512
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.458296 eV f = 0.0000 <S**2> = 1.0026
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.690823
|
||
1A -> 7A = -0.132296
|
||
1B -> 6B = 0.685512
|
||
1B -> 7B = -0.157518
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.653107 eV f = 0.7279 <S**2> = 0.9982
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.140171
|
||
1A -> 7A = -0.688529
|
||
1B -> 6B = -0.149387
|
||
1B -> 7B = -0.686588
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.653107 eV f = 0.7279 <S**2> = 0.9982
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.688529
|
||
1A -> 7A = 0.140171
|
||
1B -> 6B = 0.686588
|
||
1B -> 7B = -0.149387
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.111647 eV f = 0.0737 <S**2> = 0.8993
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.524426
|
||
1A -> 5A = 0.457278
|
||
1A -> 10A = -0.117612
|
||
1B -> 4B = 0.524426
|
||
1B -> 5B = 0.457278
|
||
1B -> 10B = 0.117612
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.164826 eV f = 0.0000 <S**2> = 0.8959
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.505491
|
||
1A -> 5A = -0.475796
|
||
1A -> 10A = 0.127461
|
||
1B -> 4B = 0.505491
|
||
1B -> 5B = 0.475796
|
||
1B -> 10B = 0.127461
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.665522 eV f = 0.0001 <S**2> = 1.0017
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.556507
|
||
1A -> 9A = -0.429697
|
||
1B -> 8B = 0.653141
|
||
1B -> 9B = -0.260281
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.665522 eV f = 0.0001 <S**2> = 1.0017
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.429697
|
||
1A -> 9A = 0.556507
|
||
1B -> 8B = 0.260281
|
||
1B -> 9B = 0.653141
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.668784 eV f = 0.0000 <S**2> = 0.9974
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.557040
|
||
1A -> 9A = 0.430212
|
||
1B -> 8B = 0.653795
|
||
1B -> 9B = -0.260629
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.668784 eV f = 0.0000 <S**2> = 0.9974
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.430212
|
||
1A -> 9A = -0.557040
|
||
1B -> 8B = 0.260629
|
||
1B -> 9B = 0.653795
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.278285 eV f = 0.0000 <S**2> = 1.0152
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.226322
|
||
1A -> 10A = 0.666302
|
||
1B -> 5B = -0.226322
|
||
1B -> 10B = 0.666302
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.320951 eV f = 0.0132 <S**2> = 0.9741
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.222506
|
||
1A -> 10A = -0.667587
|
||
1B -> 5B = -0.222506
|
||
1B -> 10B = 0.667587
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.892734 eV f = 0.0000 <S**2> = 1.0018
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704529
|
||
1B -> 11B = -0.704529
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.894768 eV f = 0.0000 <S**2> = 0.9987
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704389
|
||
1B -> 11B = -0.704389
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.149177
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999379563
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.485 seconds
|
||
|
||
Total CPU time for QuAcK = 18.386 seconds
|
||
|