2730 lines
198 KiB
Plaintext
2730 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000186 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.487475 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.5746920701
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------------------
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Nuclear repulsion energy = 0.1793821053
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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
|
||
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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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 1.060 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 | -0.8203137832 | -0.4069064444 | 1.000000 |
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| 2 | -0.8739511060 | -0.4082291632 | 0.071687 |
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||
| 3 | -0.9449210772 | -0.4945917569 | 0.075868 |
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||
| 4 | -0.9882150043 | -0.5700332830 | 0.038711 |
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||
| 5 | -0.9981625558 | -0.6026808909 | 0.014566 |
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||
| 6 | -0.9997756895 | -0.6154969151 | 0.005389 |
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||
| 7 | -1.0000218244 | -0.6206708796 | 0.002207 |
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||
| 8 | -1.0000596529 | -0.6227897245 | 0.000921 |
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||
| 9 | -1.0000655670 | -0.6236590321 | 0.000381 |
|
||
| 10 | -1.0000665049 | -0.6240149116 | 0.000157 |
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||
| 11 | -1.0000666551 | -0.6241601891 | 0.000064 |
|
||
| 12 | -1.0000666793 | -0.6242193437 | 0.000026 |
|
||
| 13 | -1.0000666832 | -0.6242433809 | 0.000011 |
|
||
| 14 | -1.0000666839 | -0.6242531326 | 0.000004 |
|
||
| 15 | -1.0000666840 | -0.6242570838 | 0.000002 |
|
||
| 16 | -1.0000666840 | -0.6242586832 | 0.000001 |
|
||
| 17 | -1.0000666840 | -0.6242593302 | 0.000000 |
|
||
| 18 | -1.0000666840 | -0.6242595917 | 0.000000 |
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||
| 19 | -1.0000666840 | -0.6242596974 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3590949081 au
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One-electron a energy: -0.6795474540 au
|
||
One-electron b energy: -0.6795474540 au
|
||
Kinetic energy: 0.9982942193 au
|
||
Kinetic a energy: 0.4991471097 au
|
||
Kinetic b energy: 0.4991471097 au
|
||
Potential energy: -2.3573891274 au
|
||
Potential a energy: -1.1786945637 au
|
||
Potential b energy: -1.1786945637 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1796461188 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1796461188 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8039058162 au
|
||
Hartree aa energy: 0.3121298487 au
|
||
Hartree ab energy: 0.1796461188 au
|
||
Hartree bb energy: 0.3121298487 au
|
||
Exchange energy: -0.6242596974 au
|
||
Exchange a energy: -0.3121298487 au
|
||
Exchange b energy: -0.3121298487 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1794487893 au
|
||
Nuclear repulsion: 0.1793821053 au
|
||
UHF energy: -1.0000666840 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603008 eV
|
||
UHF LUMO a energy: 1.315360 eV
|
||
UHF HOMOa-LUMOa gap: 14.918369 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603008 eV
|
||
UHF LUMO b energy: 1.315360 eV
|
||
UHF HOMOb-LUMOb gap : 14.918369 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.230670
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.993972
|
||
-------------------------------------------------
|
||
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 0.01396014 -0.72937494 0.06783076 -0.03226992 -0.17207062
|
||
2 -0.00139193 -0.01996026 -0.00019088 0.36930732 -0.08311057
|
||
3 -0.00570877 0.77380232 -0.04420657 -3.05863633 0.63845425
|
||
4 -0.00099059 -0.87475026 0.28195423 1.91040328 -0.33567143
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00010562 0.00322569 0.02381970 -0.03357264 0.46663637
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00016845 -0.01170250 -0.09264704 0.12165486 -1.70314523
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00080424 0.00487317 0.03394913 -0.05908318 0.88519405
|
||
14 0.00011579 -0.00878857 0.00117263 0.02592770 -0.00327932
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00011579 -0.00878857 0.00117263 0.02592770 -0.00327932
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00003972 -0.00884802 -0.00328689 0.02579734 -0.01028972
|
||
20 0.00009014 -0.07834204 -0.00921476 0.33167495 -0.08931290
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00009014 -0.07834204 -0.00921476 0.33167495 -0.08931290
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00063304 -0.07807082 0.00865079 0.33201824 -0.05706396
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00003907 0.00212373 0.01510454 -0.02206595 0.30339231
|
||
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 -0.00003907 0.00212373 0.01510454 -0.02206595 0.30339231
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00004792 0.00477218 0.03603379 -0.04919370 0.68152054
|
||
36 1.00996679 0.08432669 -0.08616935 0.00444741 -0.14157804
|
||
37 -0.00497251 -0.00548018 -0.24848962 -0.01121784 -0.04829902
|
||
38 -0.00736331 0.09066546 2.66056700 0.08789858 0.30925803
|
||
39 -0.00243811 -0.00031316 -2.08618327 -0.27638193 -0.04206962
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00026614 0.00510405 -0.04825111 -0.00982237 -0.55690276
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00096288 -0.01414579 0.17355998 0.02646023 2.01471907
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00043028 0.01961781 -0.09156604 -0.04685366 -1.14086574
|
||
49 0.00071620 -0.00071978 -0.02417754 -0.00135421 -0.00117901
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00071620 -0.00071978 -0.02417754 -0.00135421 -0.00117901
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00070311 -0.00177242 -0.02455534 0.00346526 -0.00685491
|
||
55 0.00086474 -0.01198170 -0.28201755 0.00573120 -0.05371095
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00086474 -0.01198170 -0.28201755 0.00573120 -0.05371095
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00092532 -0.00870384 -0.27987141 -0.01379818 -0.02721812
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00017314 0.00320346 -0.03147515 -0.00675051 -0.36110298
|
||
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 -0.00017314 0.00320346 -0.03147515 -0.00675051 -0.36110298
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00039483 0.00671369 -0.07048037 -0.01251781 -0.81018858
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.05885639
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09652280
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.69881255
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.58963288
|
||
5 0.03271789 -0.23914080 0.64768864 0.39204002 0.00000000
|
||
6 -0.23914080 -0.03271789 0.39204002 -0.64768864 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.58756891
|
||
8 -0.11921522 0.87136487 -2.35893984 -1.42784473 0.00000000
|
||
9 0.87136487 0.11921522 -1.42784473 2.35893984 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.13743052
|
||
11 0.05884971 -0.43014281 1.27251563 0.77024208 0.00000000
|
||
12 -0.43014281 -0.05884971 0.77024208 -1.27251563 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.28606972
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00021808 0.00159400 0.00041845 0.00025329 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
|
||
18 0.00159400 0.00021808 0.00025329 -0.00041845 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00950084
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00094414 -0.00690086 -0.00184124 -0.00111449 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
|
||
24 -0.00690086 -0.00094414 -0.00111449 0.00184124 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04453215
|
||
26 0.04790409 -0.35013939 0.94442489 0.57165175 0.00000000
|
||
27 -0.15658709 -0.02142336 0.25565044 -0.42235965 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.38176431
|
||
29 0.02142336 -0.15658709 0.42235965 0.25565044 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02150885 -0.15721193 0.42220346 0.25555590 0.00000000
|
||
32 -0.35013939 -0.04790409 0.57165175 -0.94442489 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.38176431
|
||
34 -0.15721193 -0.02150885 0.25555590 -0.42220346 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.85101279
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10020343
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10084806
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.73304777
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.59081053
|
||
40 0.09589662 -0.70092514 -0.15381621 -0.09310354 0.00000000
|
||
41 -0.70092514 -0.09589662 -0.09310354 0.15381621 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.39643756
|
||
43 -0.34623155 2.53066682 0.55348684 0.33502053 0.00000000
|
||
44 2.53066682 0.34623155 0.33502053 -0.55348684 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.42147680
|
||
46 0.19492154 -1.42471554 -0.35428576 -0.21444593 0.00000000
|
||
47 -1.42471554 -0.19492154 -0.21444593 0.35428576 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.97885241
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00006617 -0.00048364 0.00155616 0.00094193 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
||
53 -0.00048364 -0.00006617 0.00094193 -0.00155616 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01183682
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00029359 0.00214586 -0.00701768 -0.00424774 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
||
59 0.00214586 0.00029359 -0.00424774 0.00701768 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04229443
|
||
61 0.13960804 -1.02041953 -0.22247164 -0.13466005 0.00000000
|
||
62 -0.45634549 -0.06243461 -0.06022181 0.09949234 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.25660989
|
||
64 0.06243461 -0.45634549 -0.09949234 -0.06022181 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.06246143 -0.45654148 -0.09889010 -0.05985727 0.00000000
|
||
67 -1.02041953 -0.13960804 -0.13466005 0.22247164 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.25660989
|
||
69 -0.45654148 -0.06246143 -0.05985727 0.09889010 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.57002487
|
||
11 12 13 14 15
|
||
1 -0.94165906 -2.85013399 -0.16002560 0.00000000 0.00000000
|
||
2 -0.34725394 -1.24725894 -0.09092313 0.00000000 0.00000000
|
||
3 2.00454285 6.44047216 0.33270745 0.00000000 0.00000000
|
||
4 -0.03697766 -0.66365657 0.05236912 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.17392603 -0.69120391
|
||
6 0.00000000 0.00000000 0.00000000 -0.69120391 -0.17392603
|
||
7 0.05898152 -0.00197090 -1.11137676 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.65514866 2.60364317
|
||
9 0.00000000 0.00000000 0.00000000 2.60364317 0.65514866
|
||
10 -0.22544129 0.00774268 4.20462863 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.11265558 -0.44770743
|
||
12 0.00000000 0.00000000 0.00000000 -0.44770743 -0.11265558
|
||
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-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.00996679 -0.08432669 -0.08616935 0.00444741 0.14157804
|
||
2 -0.00497251 0.00548018 -0.24848962 -0.01121784 0.04829902
|
||
3 -0.00736331 -0.09066546 2.66056700 0.08789858 -0.30925803
|
||
4 -0.00243811 0.00031316 -2.08618327 -0.27638193 0.04206962
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00026614 0.00510405 0.04825111 0.00982237 -0.55690276
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00096288 -0.01414579 -0.17355998 -0.02646023 2.01471907
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00043028 0.01961781 0.09156604 0.04685366 -1.14086574
|
||
14 0.00071620 0.00071978 -0.02417754 -0.00135421 0.00117901
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00071620 0.00071978 -0.02417754 -0.00135421 0.00117901
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00070311 0.00177242 -0.02455534 0.00346526 0.00685491
|
||
20 0.00086474 0.01198170 -0.28201755 0.00573120 0.05371095
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00086474 0.01198170 -0.28201755 0.00573120 0.05371095
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00092532 0.00870384 -0.27987141 -0.01379818 0.02721812
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00017314 0.00320346 0.03147515 0.00675051 -0.36110298
|
||
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 0.00017314 0.00320346 0.03147515 0.00675051 -0.36110298
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00039483 0.00671369 0.07048037 0.01251781 -0.81018858
|
||
36 0.01396014 0.72937494 0.06783076 -0.03226992 0.17207062
|
||
37 -0.00139193 0.01996026 -0.00019088 0.36930732 0.08311057
|
||
38 -0.00570877 -0.77380232 -0.04420657 -3.05863633 -0.63845425
|
||
39 -0.00099059 0.87475026 0.28195423 1.91040328 0.33567143
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00010562 0.00322569 -0.02381970 0.03357264 0.46663637
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00016845 -0.01170250 0.09264704 -0.12165486 -1.70314523
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00080424 0.00487317 -0.03394913 0.05908318 0.88519405
|
||
49 0.00011579 0.00878857 0.00117263 0.02592770 0.00327932
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00011579 0.00878857 0.00117263 0.02592770 0.00327932
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00003972 0.00884802 -0.00328689 0.02579734 0.01028972
|
||
55 0.00009014 0.07834204 -0.00921476 0.33167495 0.08931290
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00009014 0.07834204 -0.00921476 0.33167495 0.08931290
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00063304 0.07807082 0.00865079 0.33201824 0.05706396
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00003907 0.00212373 -0.01510454 0.02206595 0.30339231
|
||
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 0.00003907 0.00212373 -0.01510454 0.02206595 0.30339231
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00004792 0.00477218 -0.03603379 0.04919370 0.68152054
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10020343
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10084806
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.73304777
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.59081053
|
||
5 -0.06261421 0.70467842 0.03186859 0.17695222 0.00000000
|
||
6 -0.70467842 -0.06261421 0.17695222 -0.03186859 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.39643756
|
||
8 0.22606651 -2.54421791 -0.11467482 -0.63673866 0.00000000
|
||
9 2.54421791 0.22606651 -0.63673866 0.11467482 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.42147680
|
||
11 -0.12727099 1.43234454 0.07340311 0.40757507 0.00000000
|
||
12 -1.43234454 -0.12727099 0.40757507 -0.07340311 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.97885241
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00004320 -0.00048623 0.00032241 0.00179022 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
||
18 0.00048623 0.00004320 0.00179022 -0.00032241 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01183682
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00019169 0.00215736 -0.00145397 -0.00807324 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
||
24 -0.00215736 -0.00019169 -0.00807324 0.00145397 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04229443
|
||
26 -0.09115490 1.02588362 0.04609305 0.25593435 0.00000000
|
||
27 -0.45878910 -0.04076571 0.11445732 -0.02061344 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.25660989
|
||
29 -0.04076571 0.45878910 0.02061344 0.11445732 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.04078322 0.45898615 0.02048866 0.11376449 0.00000000
|
||
32 -1.02588362 -0.09115490 0.25593435 -0.04609305 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.25660989
|
||
34 -0.45898615 -0.04078322 0.11376449 -0.02048866 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.57002487
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05885639
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09652280
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.69881255
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.58963288
|
||
40 -0.02136264 0.24042134 -0.13419213 -0.74510967 0.00000000
|
||
41 -0.24042134 -0.02136264 -0.74510967 0.13419213 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.58756891
|
||
43 0.07783973 -0.87603081 0.48873973 2.71375592 0.00000000
|
||
44 0.87603081 0.07783973 2.71375592 -0.48873973 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.13743052
|
||
46 -0.03842500 0.43244612 -0.26364765 -1.46391899 0.00000000
|
||
47 -0.43244612 -0.03842500 -1.46391899 0.26364765 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.28606972
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00014239 0.00160253 0.00008670 0.00048140 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
|
||
53 -0.00160253 -0.00014239 0.00048140 -0.00008670 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00950084
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00061646 -0.00693781 -0.00038148 -0.00211819 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
|
||
59 0.00693781 0.00061646 -0.00211819 0.00038148 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04453215
|
||
61 -0.03127823 0.35201430 -0.19567178 -1.08647901 0.00000000
|
||
62 -0.15742558 -0.01398805 -0.48588819 0.08750708 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38176431
|
||
64 -0.01398805 0.15742558 -0.08750708 -0.48588819 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.01404387 0.15805376 -0.08747472 -0.48570850 0.00000000
|
||
67 -0.35201430 -0.03127823 -1.08647901 0.19567178 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38176431
|
||
69 -0.15805376 -0.01404387 -0.48570850 0.08747472 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.85101279
|
||
11 12 13 14 15
|
||
1 2.79026347 -0.82126855 0.10006778 0.00000000 0.00000000
|
||
2 1.24812130 -0.43304523 0.10693142 0.00000000 0.00000000
|
||
3 -6.52849639 2.02925302 -0.32501624 0.00000000 0.00000000
|
||
4 0.69850971 -0.37211095 0.05535166 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.49768432 1.50841356
|
||
6 0.00000000 0.00000000 0.00000000 -1.50841356 1.49768432
|
||
7 -0.03547865 -0.07144451 1.71387918 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.68524834 -5.72597681
|
||
9 0.00000000 0.00000000 0.00000000 5.72597681 -5.68524834
|
||
10 0.13712412 0.27316388 -6.51725523 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.07794573 1.08566802
|
||
12 0.00000000 0.00000000 0.00000000 -1.08566802 1.07794573
|
||
13 0.01630031 -0.08896613 1.20379222 0.00000000 0.00000000
|
||
14 0.05705058 -0.01912718 0.01002945 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00269472 -0.00271402
|
||
17 0.05705058 -0.01912718 0.01002945 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00271402 -0.00269472
|
||
19 0.06287488 -0.00709284 -0.01915232 0.00000000 0.00000000
|
||
20 0.94583971 -0.25711467 -0.03023965 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.01743926 0.01756420
|
||
23 0.94583971 -0.25711467 -0.03023965 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.01756420 0.01743926
|
||
25 0.91606801 -0.31809447 0.16046203 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.21384039 2.22970009
|
||
27 0.00000000 0.00000000 0.00000000 -0.99715220 0.99005952
|
||
28 -0.02355141 -0.04485095 1.13111405 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.99005952 0.99715220
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.99037676 0.99747171
|
||
32 0.00000000 0.00000000 0.00000000 -2.22970009 2.21384039
|
||
33 -0.02355141 -0.04485095 1.13111405 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.99747171 0.99037676
|
||
35 -0.05481319 -0.10598272 2.53320504 0.00000000 0.00000000
|
||
36 0.94165906 2.85013399 0.16002560 0.00000000 0.00000000
|
||
37 0.34725394 1.24725894 0.09092313 0.00000000 0.00000000
|
||
38 -2.00454285 -6.44047216 -0.33270745 0.00000000 0.00000000
|
||
39 0.03697766 0.66365657 -0.05236912 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.50218861 0.50578623
|
||
41 0.00000000 0.00000000 0.00000000 -0.50578623 0.50218861
|
||
42 0.05898152 -0.00197090 -1.11137676 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -1.89165588 -1.90520749
|
||
44 0.00000000 0.00000000 0.00000000 1.90520749 -1.89165588
|
||
45 -0.22544129 0.00774268 4.20462863 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.32527821 0.32760847
|
||
47 0.00000000 0.00000000 0.00000000 -0.32760847 0.32527821
|
||
48 0.04201088 -0.05919006 -0.66115212 0.00000000 0.00000000
|
||
49 0.01748437 0.05998423 0.02006988 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00747916 0.00753274
|
||
52 0.01748437 0.05998423 0.02006988 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00753274 0.00747916
|
||
54 0.02975954 0.05886264 -0.03194314 0.00000000 0.00000000
|
||
55 0.33021104 0.95637035 -0.06457335 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.04652502 -0.04685832
|
||
58 0.33021104 0.95637035 -0.06457335 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.04685832 -0.04652502
|
||
60 0.27065816 0.96092864 0.26361530 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.74317722 0.74850126
|
||
62 0.00000000 0.00000000 0.00000000 -0.33473994 0.33235896
|
||
63 0.03719864 0.00008395 -0.73243053 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.33235896 0.33473994
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.33336384 0.33575202
|
||
67 0.00000000 0.00000000 0.00000000 -0.74850126 0.74317722
|
||
68 0.03719864 0.00008395 -0.73243053 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.33575202 0.33336384
|
||
70 0.08885425 -0.00106625 -1.64523422 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.11788233 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.05500413 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.00293731 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.19178273 0.00000000 0.00000000
|
||
5 0.12392056 -0.71863562 0.00000000 0.00000000 0.00000000
|
||
6 -0.71863562 -0.12392056 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.17216869 0.00000000 0.00000000
|
||
8 -0.47205764 2.73753954 0.00000000 0.00000000 0.00000000
|
||
9 2.73753954 0.47205764 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 4.44435771 0.00000000 0.00000000
|
||
11 0.09556023 -0.55416941 0.00000000 0.00000000 0.00000000
|
||
12 -0.55416941 -0.09556023 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.96564808 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.04557262 -0.12725351 0.00009370
|
||
15 0.00000000 0.00000000 0.00000000 0.00010820 0.14693970
|
||
16 0.00302798 -0.01755972 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.04557262 0.12725351 -0.00009370
|
||
18 -0.01755972 -0.00302798 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.07419881 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.26108323 0.93422998 -0.00068790
|
||
21 0.00000000 0.00000000 0.00000000 -0.00079432 -1.07875586
|
||
22 -0.02036437 0.11809631 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.26108323 -0.93422998 0.00068790
|
||
24 0.11809631 0.02036437 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.56739763 0.00000000 0.00000000
|
||
26 0.18271307 -1.05958302 0.00000000 0.00000000 0.00000000
|
||
27 -0.47385993 -0.08171177 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.77591896 -0.00001275 0.00000001
|
||
29 0.08171177 -0.47385993 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000001 0.00001472
|
||
31 0.08145414 -0.47236591 0.00000000 0.00000000 0.00000000
|
||
32 -1.05958302 -0.18271307 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.77591896 0.00001275 -0.00000001
|
||
34 -0.47236591 -0.08145414 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.72656794 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.10911370 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.11377563 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.07885375 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.20133389 0.00000000 0.00000000
|
||
40 -0.36633765 2.12445204 0.00000000 0.00000000 0.00000000
|
||
41 2.12445204 0.36633765 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.61134329 0.00000000 0.00000000
|
||
43 1.38435015 -8.02807323 0.00000000 0.00000000 0.00000000
|
||
44 -8.02807323 -1.38435015 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.07811190 0.00000000 0.00000000
|
||
46 -0.25782662 1.49517877 0.00000000 0.00000000 0.00000000
|
||
47 1.49517877 0.25782662 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -1.21072496 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.03027016 -0.00082469 0.00000061
|
||
50 0.00000000 0.00000000 0.00000000 0.00000070 0.00095227
|
||
51 0.00084418 -0.00489552 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.03027016 0.00082469 -0.00000061
|
||
53 -0.00489552 -0.00084418 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03831147 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.14147866 0.00575849 -0.00000424
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000490 -0.00664933
|
||
57 -0.00545106 0.03161160 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.14147866 -0.00575849 0.00000424
|
||
59 0.03161160 0.00545106 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.31643075 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.56684453
|
||
61 0.00000000 0.00000000 0.00079452 -0.00220381 0.00000000
|
||
62 0.00000000 0.00000000 0.00098557 0.00035532 0.00000000
|
||
63 -0.00000008 -0.00001456 0.00000000 0.00000000 -0.05185410
|
||
64 0.00000000 0.00000000 0.00035532 -0.00098557 0.00000000
|
||
65 -0.00001682 0.00000009 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00038145 -0.00105804 0.00000000
|
||
67 0.00000000 0.00000000 0.00220381 0.00079452 0.00000000
|
||
68 0.00000008 0.00001456 0.00000000 0.00000000 -0.05185410
|
||
69 0.00000000 0.00000000 0.00105804 0.00038145 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.12345299
|
||
61 62 63 64 65
|
||
1 14.10408212 0.00000000 0.00000000 -4.66079048 0.36081131
|
||
2 -3.20135307 0.00000000 0.00000000 0.96458327 -0.07062976
|
||
3 -9.30952101 0.00000000 0.00000000 3.20365813 -0.30049889
|
||
4 -3.73817125 0.00000000 0.00000000 1.17146605 -0.06006062
|
||
5 0.00000000 1.24719277 -0.47650937 0.00000000 0.00000000
|
||
6 0.00000000 -0.47650937 -1.24719277 0.00000000 0.00000000
|
||
7 -0.03769383 0.00000000 0.00000000 -0.04993249 1.35670574
|
||
8 0.00000000 -8.25218535 3.15287559 0.00000000 0.00000000
|
||
9 0.00000000 3.15287559 8.25218535 0.00000000 0.00000000
|
||
10 0.31092472 0.00000000 0.00000000 0.41775031 -8.74238782
|
||
11 0.00000000 0.60878455 -0.23259559 0.00000000 0.00000000
|
||
12 0.00000000 -0.23259559 -0.60878455 0.00000000 0.00000000
|
||
13 -0.01494912 0.00000000 0.00000000 -0.02738556 0.66706664
|
||
14 -0.55134707 0.00000000 0.00000000 0.22273475 -0.01065618
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00176381 -0.00067389 0.00000000 0.00000000
|
||
17 -0.55134707 0.00000000 0.00000000 0.22273475 -0.01065618
|
||
18 0.00000000 -0.00067389 -0.00176381 0.00000000 0.00000000
|
||
19 -0.56718230 0.00000000 0.00000000 0.18042217 -0.01159566
|
||
20 0.91497945 0.00000000 0.00000000 -0.34312588 0.03287670
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00147409 0.00056320 0.00000000 0.00000000
|
||
23 0.91497945 0.00000000 0.00000000 -0.34312588 0.03287670
|
||
24 0.00000000 0.00056320 0.00147409 0.00000000 0.00000000
|
||
25 0.92766706 0.00000000 0.00000000 -0.31025174 0.03313156
|
||
26 0.00000000 4.62882683 -1.76851518 0.00000000 0.00000000
|
||
27 0.00000000 -0.79090403 -2.07007429 0.00000000 0.00000000
|
||
28 -0.08346228 0.00000000 0.00000000 -0.11501176 2.18072977
|
||
29 0.00000000 2.07007429 -0.79090403 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 2.06964480 -0.79073994 0.00000000 0.00000000
|
||
32 0.00000000 -1.76851518 -4.62882683 0.00000000 0.00000000
|
||
33 -0.08346228 0.00000000 0.00000000 -0.11501176 2.18072977
|
||
34 0.00000000 -0.79073994 -2.06964480 0.00000000 0.00000000
|
||
35 -0.18153908 0.00000000 0.00000000 -0.24142000 4.87499166
|
||
36 4.97347344 0.00000000 0.00000000 13.90872104 1.38293420
|
||
37 -1.19974051 0.00000000 0.00000000 -3.09354819 -0.32487062
|
||
38 -3.17769623 0.00000000 0.00000000 -9.23584308 -0.92065665
|
||
39 -1.36862902 0.00000000 0.00000000 -3.64984827 -0.40571908
|
||
40 0.00000000 0.25210274 -0.09631977 0.00000000 0.00000000
|
||
41 0.00000000 -0.09631977 -0.25210274 0.00000000 0.00000000
|
||
42 -0.00734800 0.00000000 0.00000000 0.08053295 -0.36532789
|
||
43 0.00000000 -1.78109726 0.68049587 0.00000000 0.00000000
|
||
44 0.00000000 0.68049587 1.78109726 0.00000000 0.00000000
|
||
45 -0.07235430 0.00000000 0.00000000 -0.54064319 2.71681333
|
||
46 0.00000000 0.11811419 -0.04512736 0.00000000 0.00000000
|
||
47 0.00000000 -0.04512736 -0.11811419 0.00000000 0.00000000
|
||
48 -0.00335383 0.00000000 0.00000000 0.03208686 -0.13275094
|
||
49 -0.16213551 0.00000000 0.00000000 -0.56971803 -0.06964804
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00973038 0.00371764 0.00000000 0.00000000
|
||
52 -0.16213551 0.00000000 0.00000000 -0.56971803 -0.06964804
|
||
53 0.00000000 0.00371764 0.00973038 0.00000000 0.00000000
|
||
54 -0.20794588 0.00000000 0.00000000 -0.56025522 0.00313674
|
||
55 0.28730784 0.00000000 0.00000000 0.91671011 0.11917406
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00802302 -0.00306532 0.00000000 0.00000000
|
||
58 0.28730784 0.00000000 0.00000000 0.91671011 0.11917406
|
||
59 0.00000000 -0.00306532 -0.00802302 0.00000000 0.00000000
|
||
60 0.32236969 0.00000000 0.00000000 0.91033994 0.05602829
|
||
61 0.00000000 1.01393543 -0.38738978 0.00000000 0.00000000
|
||
62 0.00000000 -0.17324598 -0.45344571 0.00000000 0.00000000
|
||
63 0.03035539 0.00000000 0.00000000 0.13498300 -0.70852656
|
||
64 0.00000000 0.45344571 -0.17324598 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.45119992 -0.17238794 0.00000000 0.00000000
|
||
67 0.00000000 -0.38738978 -1.01393543 0.00000000 0.00000000
|
||
68 0.03035539 0.00000000 0.00000000 0.13498300 -0.70852656
|
||
69 0.00000000 -0.17238794 -0.45119992 0.00000000 0.00000000
|
||
70 0.05204989 0.00000000 0.00000000 0.30622532 -1.56488532
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.03842845 54.60573451 53.85010247
|
||
2 0.00000000 0.00000000 0.04356881 -26.53243293 -26.01496523
|
||
3 0.00000000 0.00000000 -0.02742999 -32.05945106 -31.93212445
|
||
4 0.00000000 0.00000000 0.09658857 -15.42208896 -15.02436167
|
||
5 0.06520079 0.33883426 0.00000000 0.00000000 0.00000000
|
||
6 -0.33883426 0.06520079 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.64369642 0.05020138 -0.01005718
|
||
8 -0.40939088 -2.12751478 0.00000000 0.00000000 0.00000000
|
||
9 2.12751478 -0.40939088 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -3.71527774 -0.17817155 0.02726911
|
||
11 0.03311943 0.17211444 0.00000000 0.00000000 0.00000000
|
||
12 -0.17211444 0.03311943 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.37940935 0.03148591 0.00610240
|
||
14 0.00000000 0.00000000 0.01822197 3.55654090 3.46875389
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00190663 -0.00990836 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01822197 3.55654090 3.46875389
|
||
18 0.00990836 -0.00190663 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.06882246 3.53328566 3.49080023
|
||
20 0.00000000 0.00000000 -0.02863600 3.25929661 3.30642459
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00160276 0.00832921 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.02863600 3.25929661 3.30642459
|
||
24 -0.00832921 0.00160276 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.04843686 3.29262860 3.27623435
|
||
26 0.22647246 1.17692781 0.00000000 0.00000000 0.00000000
|
||
27 -0.52633812 0.10128156 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.88847202 0.02881163 0.00145553
|
||
29 0.10128156 0.52633812 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.10173519 0.52869551 0.00000000 0.00000000 0.00000000
|
||
32 -1.17692781 0.22647246 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.88847202 0.02881163 0.00145553
|
||
34 -0.52869551 0.10173519 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.00906592 0.07969782 -0.01281403
|
||
36 0.00000000 0.00000000 -0.51767882 52.98461689 -55.44935084
|
||
37 0.00000000 0.00000000 0.08141618 -25.74863759 26.79137549
|
||
38 0.00000000 0.00000000 0.42852706 -31.09751487 32.87021968
|
||
39 0.00000000 0.00000000 0.05178984 -14.96986509 15.47623760
|
||
40 -0.25204619 -1.30982890 0.00000000 0.00000000 0.00000000
|
||
41 1.30982890 -0.25204619 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.43603272 -0.05051819 -0.00854875
|
||
43 1.67011228 8.67920798 0.00000000 0.00000000 0.00000000
|
||
44 -8.67920798 1.67011228 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -9.04115806 0.17904021 0.02189304
|
||
46 -0.12432214 -0.64607497 0.00000000 0.00000000 0.00000000
|
||
47 0.64607497 -0.12432214 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.75023956 -0.03131895 0.00704008
|
||
49 0.00000000 0.00000000 0.00872380 3.45193074 -3.57268976
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00053488 -0.00277965 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00872380 3.45193074 -3.57268976
|
||
53 0.00277965 -0.00053488 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.06435662 3.42799803 -3.59406300
|
||
55 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00044408 0.00230780 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971
|
||
59 -0.00230780 0.00044408 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.07409271 3.19366559 -3.37229712
|
||
61 -0.93598358 -4.86410182 0.00000000 0.00000000 0.00000000
|
||
62 2.17529247 -0.41858458 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890
|
||
64 -0.41858458 -2.17529247 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.41870664 -2.17592678 0.00000000 0.00000000 0.00000000
|
||
67 4.86410182 -0.93598358 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890
|
||
69 2.17592678 -0.41870664 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 5.00485222 -0.08010348 -0.01040356
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49990133
|
||
2 0.04833860
|
||
3 0.25340484
|
||
4 0.35882865
|
||
5 0.42618244
|
||
6 0.47240279
|
||
7 0.47240279
|
||
8 0.55070073
|
||
9 0.55070073
|
||
10 0.67630781
|
||
11 1.11401742
|
||
12 1.22850347
|
||
13 1.80695424
|
||
14 1.81686941
|
||
15 1.81686941
|
||
16 1.90205195
|
||
17 1.90205195
|
||
18 1.93613111
|
||
19 2.06805803
|
||
20 2.06805803
|
||
21 2.07014605
|
||
22 2.07014605
|
||
23 2.09485747
|
||
24 2.11277708
|
||
25 2.11277708
|
||
26 2.11497681
|
||
27 2.11497681
|
||
28 2.23987370
|
||
29 3.04883045
|
||
30 3.15176247
|
||
31 4.42358485
|
||
32 4.42358485
|
||
33 4.46553926
|
||
34 4.48935923
|
||
35 4.48935923
|
||
36 4.58440814
|
||
37 6.05484544
|
||
38 6.05484544
|
||
39 6.05484628
|
||
40 6.05484628
|
||
41 6.05492981
|
||
42 6.05492981
|
||
43 6.05750011
|
||
44 6.08650014
|
||
45 6.08650014
|
||
46 6.08650492
|
||
47 6.08650492
|
||
48 6.08657189
|
||
49 6.08657189
|
||
50 6.08912531
|
||
51 8.12061837
|
||
52 8.12061837
|
||
53 8.12076277
|
||
54 8.12076277
|
||
55 8.12582416
|
||
56 8.16470036
|
||
57 8.16470036
|
||
58 8.16516675
|
||
59 8.16516675
|
||
60 8.18786559
|
||
61 9.63481833
|
||
62 9.69844758
|
||
63 9.69844758
|
||
64 9.71275371
|
||
65 9.72929485
|
||
66 9.74623592
|
||
67 9.74623592
|
||
68 9.78460456
|
||
69 22.26254714
|
||
70 22.66429222
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49990133
|
||
2 0.04833860
|
||
3 0.25340484
|
||
4 0.35882865
|
||
5 0.42618244
|
||
6 0.47240279
|
||
7 0.47240279
|
||
8 0.55070073
|
||
9 0.55070073
|
||
10 0.67630781
|
||
11 1.11401742
|
||
12 1.22850347
|
||
13 1.80695424
|
||
14 1.81686941
|
||
15 1.81686941
|
||
16 1.90205195
|
||
17 1.90205195
|
||
18 1.93613111
|
||
19 2.06805803
|
||
20 2.06805803
|
||
21 2.07014605
|
||
22 2.07014605
|
||
23 2.09485747
|
||
24 2.11277708
|
||
25 2.11277708
|
||
26 2.11497681
|
||
27 2.11497681
|
||
28 2.23987370
|
||
29 3.04883045
|
||
30 3.15176247
|
||
31 4.42358485
|
||
32 4.42358485
|
||
33 4.46553926
|
||
34 4.48935923
|
||
35 4.48935923
|
||
36 4.58440814
|
||
37 6.05484544
|
||
38 6.05484544
|
||
39 6.05484628
|
||
40 6.05484628
|
||
41 6.05492981
|
||
42 6.05492981
|
||
43 6.05750011
|
||
44 6.08650014
|
||
45 6.08650014
|
||
46 6.08650492
|
||
47 6.08650492
|
||
48 6.08657189
|
||
49 6.08657189
|
||
50 6.08912531
|
||
51 8.12061837
|
||
52 8.12061837
|
||
53 8.12076277
|
||
54 8.12076277
|
||
55 8.12582416
|
||
56 8.16470036
|
||
57 8.16470036
|
||
58 8.16516675
|
||
59 8.16516675
|
||
60 8.18786559
|
||
61 9.63481833
|
||
62 9.69844758
|
||
63 9.69844758
|
||
64 9.71275371
|
||
65 9.72929485
|
||
66 9.74623592
|
||
67 9.74623592
|
||
68 9.78460456
|
||
69 22.26254714
|
||
70 22.66429222
|
||
|
||
Total CPU time for UHF = 1.679 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.841 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 | 0.551333 | 15.002544 |
|
||
| 2 | 0.552676 | 15.039085 |
|
||
| 3 | 0.797451 | 21.699759 |
|
||
| 4 | 0.798463 | 21.727289 |
|
||
| 5 | 0.860169 | 23.406394 |
|
||
| 6 | 0.860218 | 23.407734 |
|
||
| 7 | 0.954084 | 25.961949 |
|
||
| 8 | 0.970750 | 26.415451 |
|
||
| 9 | 1.016737 | 27.666819 |
|
||
| 10 | 1.016737 | 27.666819 |
|
||
| 11 | 1.027126 | 27.949520 |
|
||
| 12 | 1.027126 | 27.949520 |
|
||
| 13 | 1.064375 | 28.963123 |
|
||
| 14 | 1.064375 | 28.963123 |
|
||
| 15 | 1.065199 | 28.985543 |
|
||
| 16 | 1.065199 | 28.985543 |
|
||
| 17 | 1.204762 | 32.783246 |
|
||
| 18 | 1.205143 | 32.793617 |
|
||
| 19 | 1.674363 | 45.561751 |
|
||
| 20 | 1.677361 | 45.643324 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603008 -13.603008| 0.037475 0.037475| 0.962901 0.962901| -13.566923 -13.566923|
|
||
| 2| 1.315360 1.315360| -0.783066 -0.783066| 0.981171 0.981171| 0.547039 0.547039|
|
||
| 3| 6.895497 6.895497| -0.170558 -0.170558| 0.993541 0.993541| 6.726041 6.726041|
|
||
| 4| 9.764225 9.764225| -1.004070 -1.004070| 0.967607 0.967607| 8.792680 8.792680|
|
||
| 5| 11.597015 11.597015| -0.392872 -0.392872| 0.985126 0.985126| 11.209987 11.209987|
|
||
| 6| 12.854735 12.854735| -0.317518 -0.317518| 0.989249 0.989249| 12.540630 12.540630|
|
||
| 7| 12.854735 12.854735| -0.317518 -0.317518| 0.989249 0.989249| 12.540630 12.540630|
|
||
| 8| 14.985330 14.985330| -0.579065 -0.579065| 0.977912 0.977912| 14.419055 14.419055|
|
||
| 9| 14.985330 14.985330| -0.579065 -0.579065| 0.977912 0.977912| 14.419055 14.419055|
|
||
| 10| 18.403273 18.403273| -0.625091 -0.625091| 0.965373 0.965373| 17.799827 17.799827|
|
||
| 11| 30.313958 30.313958| -0.586751 -0.586751| 0.670516 0.670516| 29.920532 29.920532|
|
||
| 12| 33.429282 33.429282| -0.236241 -0.236241| 0.510256 0.510256| 33.308739 33.308739|
|
||
| 13| 49.169729 49.169729| -0.718846 -0.718846| 0.836488 0.836488| 48.568423 48.568423|
|
||
| 14| 49.439535 49.439535| -0.848914 -0.848914| 0.939969 0.939969| 48.641582 48.641582|
|
||
| 15| 49.439535 49.439535| -0.848914 -0.848914| 0.939969 0.939969| 48.641582 48.641582|
|
||
| 16| 51.757470 51.757470| -1.070605 -1.070605| 0.929617 0.929617| 50.762218 50.762218|
|
||
| 17| 51.757470 51.757470| -1.070605 -1.070605| 0.929617 0.929617| 50.762218 50.762218|
|
||
| 18| 52.684811 52.684811| -0.632271 -0.632271| 0.723671 0.723671| 52.227255 52.227255|
|
||
| 19| 56.274725 56.274725| -0.579669 -0.579669| 0.953981 0.953981| 55.721732 55.721732|
|
||
| 20| 56.274725 56.274725| -0.579669 -0.579669| 0.953981 0.953981| 55.721732 55.721732|
|
||
| 21| 56.331543 56.331543| -0.545854 -0.545854| 0.940028 0.940028| 55.818425 55.818425|
|
||
| 22| 56.331543 56.331543| -0.545854 -0.545854| 0.940028 0.940028| 55.818425 55.818425|
|
||
| 23| 57.003975 57.003975| -0.760240 -0.760240| 0.498836 0.498836| 56.624740 56.624740|
|
||
| 24| 57.491593 57.491593| -0.679853 -0.679853| 0.949272 0.949272| 56.846228 56.846228|
|
||
| 25| 57.491593 57.491593| -0.679853 -0.679853| 0.949272 0.949272| 56.846228 56.846228|
|
||
| 26| 57.551451 57.551451| -0.656717 -0.656717| 0.908698 0.908698| 56.954693 56.954693|
|
||
| 27| 57.551451 57.551451| -0.656717 -0.656717| 0.908698 0.908698| 56.954693 56.954693|
|
||
| 28| 60.950068 60.950068| -0.902329 -0.902329| 0.762181 0.762181| 60.262329 60.262329|
|
||
| 29| 82.962902 82.962902| 0.960899 0.960899| 0.367089 0.367089| 83.315638 83.315638|
|
||
| 30| 85.763825 85.763825| 0.706380 0.706380| 0.259209 0.259209| 85.946925 85.946925|
|
||
| 31| 120.371875 120.371875| -0.750140 -0.750140| 0.655856 0.655856| 119.879891 119.879891|
|
||
| 32| 120.371875 120.371875| -0.750140 -0.750140| 0.655856 0.655856| 119.879891 119.879891|
|
||
| 33| 121.513513 121.513513| -0.519980 -0.519980| 0.885401 0.885401| 121.053122 121.053122|
|
||
| 34| 122.161687 122.161687| -0.776440 -0.776440| 0.868223 0.868223| 121.487564 121.487564|
|
||
| 35| 122.161687 122.161687| -0.776440 -0.776440| 0.868223 0.868223| 121.487564 121.487564|
|
||
| 36| 124.748099 124.748099| -0.752735 -0.752735| 0.813316 0.813316| 124.135888 124.135888|
|
||
| 37| 164.760737 164.760737| -0.793016 -0.793016| 0.958272 0.958272| 164.000812 164.000812|
|
||
| 38| 164.760737 164.760737| -0.793016 -0.793016| 0.958272 0.958272| 164.000812 164.000812|
|
||
| 39| 164.760759 164.760759| -0.790648 -0.790648| 0.958189 0.958189| 164.003169 164.003169|
|
||
| 40| 164.760759 164.760759| -0.790648 -0.790648| 0.958189 0.958189| 164.003169 164.003169|
|
||
| 41| 164.763032 164.763032| -0.785924 -0.785924| 0.957608 0.957608| 164.010425 164.010425|
|
||
| 42| 164.763032 164.763032| -0.785924 -0.785924| 0.957608 0.957608| 164.010425 164.010425|
|
||
| 43| 164.832974 164.832974| -0.783083 -0.783083| 0.956819 0.956819| 164.083705 164.083705|
|
||
| 44| 165.622105 165.622105| -0.828923 -0.828923| 0.956079 0.956079| 164.829589 164.829589|
|
||
| 45| 165.622105 165.622105| -0.828923 -0.828923| 0.956079 0.956079| 164.829589 164.829589|
|
||
| 46| 165.622235 165.622235| -0.831314 -0.831314| 0.956168 0.956168| 164.827359 164.827359|
|
||
| 47| 165.622235 165.622235| -0.831314 -0.831314| 0.956168 0.956168| 164.827359 164.827359|
|
||
| 48| 165.624057 165.624057| -0.824519 -0.824519| 0.953596 0.953596| 164.837799 164.837799|
|
||
| 49| 165.624057 165.624057| -0.824519 -0.824519| 0.953596 0.953596| 164.837799 164.837799|
|
||
| 50| 165.693539 165.693539| -0.825065 -0.825065| 0.952103 0.952103| 164.907993 164.907993|
|
||
| 51| 220.973281 220.973281| -2.250347 -2.250347| 0.866389 0.866389| 219.023606 219.023606|
|
||
| 52| 220.973281 220.973281| -2.250347 -2.250347| 0.866389 0.866389| 219.023606 219.023606|
|
||
| 53| 220.977210 220.977210| -2.210464 -2.210464| 0.863861 0.863861| 219.067676 219.067676|
|
||
| 54| 220.977210 220.977210| -2.210464 -2.210464| 0.863861 0.863861| 219.067676 219.067676|
|
||
| 55| 221.114938 221.114938| -2.201258 -2.201258| 0.849195 0.849195| 219.245640 219.245640|
|
||
| 56| 222.172813 222.172813| -2.344681 -2.344681| 0.859741 0.859741| 220.156995 220.156995|
|
||
| 57| 222.172813 222.172813| -2.344681 -2.344681| 0.859741 0.859741| 220.156995 220.156995|
|
||
| 58| 222.185504 222.185504| -2.306890 -2.306890| 0.858525 0.858525| 220.204981 220.204981|
|
||
| 59| 222.185504 222.185504| -2.306890 -2.306890| 0.858525 0.858525| 220.204981 220.204981|
|
||
| 60| 222.803171 222.803171| -2.345467 -2.345467| 0.821210 0.821210| 220.877051 220.877051|
|
||
| 61| 262.176761 262.176761| -2.778237 -2.778237| 0.841679 0.841679| 259.838375 259.838375|
|
||
| 62| 263.908201 263.908201| -1.730359 -1.730359| 0.925932 0.925932| 262.306007 262.306007|
|
||
| 63| 263.908201 263.908201| -1.730359 -1.730359| 0.925932 0.925932| 262.306007 262.306007|
|
||
| 64| 264.297491 264.297491| -2.919996 -2.919996| 0.797968 0.797968| 261.967428 261.967428|
|
||
| 65| 264.747598 264.747598| -1.733921 -1.733921| 0.910097 0.910097| 263.169562 263.169562|
|
||
| 66| 265.208588 265.208588| -1.811892 -1.811892| 0.919442 0.919442| 263.542658 263.542658|
|
||
| 67| 265.208588 265.208588| -1.811892 -1.811892| 0.919442 0.919442| 263.542658 263.542658|
|
||
| 68| 266.252652 266.252652| -1.957840 -1.957840| 0.695185 0.695185| 264.891591 264.891591|
|
||
| 69| 605.794764 605.794764| -0.857362 -0.857362| 0.972168 0.972168| 604.961265 604.961265|
|
||
| 70| 616.726804 616.726804| -1.465441 -1.465441| 0.899115 0.899115| 615.409203 615.409203|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.566923 eV
|
||
UG0W0 LUMO energy: 0.547039 eV
|
||
UG0W0 HOMO-LUMO gap : 14.113962 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028526 au
|
||
RPA@UG0W0 correlation energy: -0.028459 au
|
||
GM@UG0W0 total energy : -1.054450 au
|
||
GM@UG0W0 correlation energy: -0.054384 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.337597 | 9.186495 |
|
||
| 2 | 0.338905 | 9.222079 |
|
||
| 3 | 0.483816 | 13.165297 |
|
||
| 4 | 0.487436 | 13.263814 |
|
||
| 5 | 0.582776 | 15.858144 |
|
||
| 6 | 0.599219 | 16.305568 |
|
||
| 7 | 0.601192 | 16.359266 |
|
||
| 8 | 0.601192 | 16.359266 |
|
||
| 9 | 0.612163 | 16.657809 |
|
||
| 10 | 0.612163 | 16.657809 |
|
||
| 11 | 0.668772 | 18.198214 |
|
||
| 12 | 0.670803 | 18.253477 |
|
||
| 13 | 0.850637 | 23.147015 |
|
||
| 14 | 0.850637 | 23.147015 |
|
||
| 15 | 0.851294 | 23.164882 |
|
||
| 16 | 0.851294 | 23.164882 |
|
||
| 17 | 0.914246 | 24.877909 |
|
||
| 18 | 0.917784 | 24.974163 |
|
||
| 19 | 1.238797 | 33.709373 |
|
||
| 20 | 1.239755 | 33.735465 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.607021 0.368474 0.083252
|
||
3 0.000000 0.000000 0.402580 0.162071 0.052275
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 -1.106049 1.223345 0.475291
|
||
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
7 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
8 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
9 0.192346 1.323118 -0.000000 1.787638 0.729551
|
||
10 1.323118 -0.192346 -0.000000 1.787638 0.729551
|
||
11 0.000000 0.000000 0.246813 0.060917 0.027160
|
||
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.005593 -0.004016 -0.000000 0.000047 0.000027
|
||
14 0.004016 -0.005593 -0.000000 0.000047 0.000027
|
||
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 0.249714 0.062357 0.038154
|
||
19 0.000000 0.000000 -0.001415 0.000002 0.000002
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.186495 eV f = 0.0000 <S**2> = 0.2217
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.699026
|
||
1B -> 2B = -0.699026
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.222079 eV f = 0.0833 <S**2> = 0.2385
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.699121
|
||
1B -> 2B = 0.699121
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.165297 eV f = 0.0523 <S**2> = 0.9895
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697636
|
||
1A -> 5A = -0.101092
|
||
1B -> 3B = 0.697636
|
||
1B -> 5B = -0.101092
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.263814 eV f = 0.0000 <S**2> = 0.9924
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.699414
|
||
1B -> 3B = 0.699414
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.858144 eV f = 0.4753 <S**2> = 0.9400
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.330388
|
||
1A -> 5A = 0.587011
|
||
1A -> 10A = -0.174621
|
||
1B -> 4B = -0.330388
|
||
1B -> 5B = 0.587011
|
||
1B -> 10B = 0.174621
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.305568 eV f = 0.0000 <S**2> = 0.8571
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.375911
|
||
1A -> 5A = 0.566641
|
||
1A -> 10A = -0.173364
|
||
1B -> 4B = 0.375911
|
||
1B -> 5B = -0.566641
|
||
1B -> 10B = -0.173364
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.359266 eV f = 0.0000 <S**2> = 1.0127
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.462042
|
||
1A -> 7A = -0.515702
|
||
1A -> 9A = -0.128067
|
||
1B -> 6B = -0.335587
|
||
1B -> 7B = -0.605651
|
||
1B -> 9B = -0.128965
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.359266 eV f = 0.0000 <S**2> = 1.0127
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.515702
|
||
1A -> 7A = 0.462042
|
||
1A -> 8A = 0.128067
|
||
1B -> 6B = -0.605651
|
||
1B -> 7B = 0.335587
|
||
1B -> 8B = 0.128965
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.657809 eV f = 0.7296 <S**2> = 0.9905
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.662474
|
||
1A -> 7A = -0.190735
|
||
1A -> 9A = 0.119812
|
||
1B -> 6B = -0.688315
|
||
1B -> 8B = 0.155089
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.657809 eV f = 0.7296 <S**2> = 0.9905
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.190735
|
||
1A -> 7A = -0.662474
|
||
1A -> 8A = -0.119812
|
||
1B -> 7B = 0.688315
|
||
1B -> 9B = 0.155089
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.198214 eV f = 0.0272 <S**2> = 0.9058
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.623209
|
||
1A -> 5A = -0.324617
|
||
1B -> 4B = -0.623209
|
||
1B -> 5B = -0.324617
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.253477 eV f = 0.0000 <S**2> = 0.9035
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.596435
|
||
1A -> 5A = 0.370937
|
||
1B -> 4B = -0.596435
|
||
1B -> 5B = -0.370937
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.147015 eV f = 0.0000 <S**2> = 1.0094
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.137452
|
||
1A -> 8A = 0.687594
|
||
1B -> 6B = -0.101531
|
||
1B -> 7B = 0.117798
|
||
1B -> 8B = -0.495217
|
||
1B -> 9B = -0.480070
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.147015 eV f = 0.0000 <S**2> = 1.0094
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.137452
|
||
1A -> 9A = -0.687594
|
||
1B -> 6B = -0.117798
|
||
1B -> 7B = -0.101531
|
||
1B -> 8B = -0.480070
|
||
1B -> 9B = 0.495217
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.164882 eV f = 0.0000 <S**2> = 0.9874
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.124550
|
||
1A -> 8A = -0.690367
|
||
1B -> 7B = 0.106564
|
||
1B -> 8B = -0.499816
|
||
1B -> 9B = -0.479713
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.164882 eV f = 0.0000 <S**2> = 0.9874
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.124550
|
||
1A -> 9A = -0.690367
|
||
1B -> 6B = 0.106564
|
||
1B -> 8B = 0.479713
|
||
1B -> 9B = -0.499816
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.877909 eV f = 0.0000 <S**2> = 1.0488
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.174402
|
||
1A -> 10A = -0.681496
|
||
1B -> 5B = 0.174402
|
||
1B -> 10B = -0.681496
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.974163 eV f = 0.0382 <S**2> = 0.9401
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.173813
|
||
1A -> 10A = 0.681953
|
||
1B -> 5B = 0.173813
|
||
1B -> 10B = -0.681953
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.709373 eV f = 0.0000 <S**2> = 1.0170
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.692747
|
||
1A -> 12A = 0.131787
|
||
1B -> 11B = -0.692747
|
||
1B -> 12B = 0.131787
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.735465 eV f = 0.0000 <S**2> = 0.9842
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.691385
|
||
1A -> 12A = -0.138795
|
||
1B -> 11B = -0.691385
|
||
1B -> 12B = 0.138795
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.135288
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0000666840
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.520 seconds
|
||
|
||
Total CPU time for QuAcK = 19.102 seconds
|
||
|