2660 lines
195 KiB
Plaintext
2660 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.537810 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 2
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Number of spin-down electron 0
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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 1.8897261255
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------------------
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Nuclear repulsion energy = 0.5291772107
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.135 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8497372326 | -0.7353510564 | 1.000000 |
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| 2 | -0.8738629258 | -0.6807359473 | 0.015647 |
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| 3 | -0.8765003179 | -0.6625821142 | 0.004540 |
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||
| 4 | -0.8769163116 | -0.6562795215 | 0.002460 |
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||
| 5 | -0.8770053539 | -0.6539655003 | 0.001349 |
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| 6 | -0.8770278767 | -0.6530685881 | 0.000738 |
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||
| 7 | -0.8770340162 | -0.6527046127 | 0.000403 |
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||
| 8 | -0.8770357489 | -0.6525515523 | 0.000220 |
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||
| 9 | -0.8770362472 | -0.6524854912 | 0.000120 |
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||
| 10 | -0.8770363921 | -0.6524564558 | 0.000066 |
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||
| 11 | -0.8770364346 | -0.6524435353 | 0.000036 |
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||
| 12 | -0.8770364471 | -0.6524377381 | 0.000020 |
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||
| 13 | -0.8770364508 | -0.6524351230 | 0.000011 |
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||
| 14 | -0.8770364519 | -0.6524339390 | 0.000006 |
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||
| 15 | -0.8770364523 | -0.6524334018 | 0.000003 |
|
||
| 16 | -0.8770364523 | -0.6524331576 | 0.000002 |
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||
| 17 | -0.8770364524 | -0.6524330466 | 0.000001 |
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||
| 18 | -0.8770364524 | -0.6524329960 | 0.000001 |
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||
| 19 | -0.8770364524 | -0.6524329730 | 0.000000 |
|
||
| 20 | -0.8770364524 | -0.6524329625 | 0.000000 |
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||
| 21 | -0.8770364524 | -0.6524329577 | 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: -1.7658316451 au
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One-electron a energy: -1.7658316451 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.1643496229 au
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||
Kinetic a energy: 1.1643496229 au
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||
Kinetic b energy: 0.0000000000 au
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||
Potential energy: -2.9301812680 au
|
||
Potential a energy: -2.9301812680 au
|
||
Potential b energy: 0.0000000000 au
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||
-------------------------------------------------
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||
Two-electron energy: 0.3596179820 au
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||
Two-electron aa energy: 0.3596179820 au
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||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0120509398 au
|
||
Hartree aa energy: 1.0120509398 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6524329577 au
|
||
Exchange a energy: -0.6524329577 au
|
||
Exchange b energy: 0.0000000000 au
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||
-------------------------------------------------
|
||
Electronic energy: -1.4062136630 au
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||
Nuclear repulsion: 0.5291772107 au
|
||
UHF energy: -0.8770364524 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -7.749753 eV
|
||
UHF LUMO a energy: 5.000028 eV
|
||
UHF HOMOa-LUMOa gap: 12.749780 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -1.571563 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
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||
-0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
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||
1 0.81256696 0.68910600 -0.06078436 0.13824471 0.00000041
|
||
2 -0.00175053 0.02590078 -0.15719966 -0.32123871 -0.00000035
|
||
3 -0.12091801 0.09029487 1.48751073 1.70624115 0.00000172
|
||
4 -0.16706631 0.60819062 -1.08884690 -3.12783211 -0.00000262
|
||
5 -0.00000001 -0.00000013 -0.00000001 -0.00000029 0.33889217
|
||
6 0.00000001 0.00000010 0.00000001 0.00000023 -0.27093957
|
||
7 -0.00618840 -0.00539348 0.00769083 -0.08371045 -0.00000009
|
||
8 0.00000004 0.00000044 0.00000003 0.00000103 -1.20353432
|
||
9 -0.00000003 -0.00000035 -0.00000002 -0.00000083 0.96220893
|
||
10 0.04871777 -0.00056750 0.00110674 0.21055864 0.00000022
|
||
11 -0.00000009 -0.00000031 -0.00000000 -0.00000058 0.64737929
|
||
12 0.00000007 0.00000025 0.00000000 0.00000046 -0.51757073
|
||
13 -0.00954655 -0.01492713 0.02870789 -0.44889492 -0.00000053
|
||
14 0.00057246 0.00057715 -0.01404608 -0.01178592 -0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00247518
|
||
17 0.00057246 0.00057715 -0.01404608 -0.01178592 -0.00000001
|
||
18 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00197887
|
||
19 0.00270886 0.00060244 -0.01472609 -0.02597658 -0.00000003
|
||
20 0.00385568 0.00633467 -0.17873798 -0.18666010 -0.00000019
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
22 -0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00171461
|
||
23 0.00385568 0.00633467 -0.17873798 -0.18666010 -0.00000019
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00137081
|
||
25 0.00725960 0.01436172 -0.15623280 -0.35156063 -0.00000037
|
||
26 -0.00000002 -0.00000018 -0.00000001 -0.00000042 0.49075641
|
||
27 0.00000001 0.00000007 0.00000000 0.00000015 -0.17546556
|
||
28 -0.00659214 -0.00108249 0.00275236 -0.05137918 -0.00000006
|
||
29 -0.00000001 -0.00000008 -0.00000000 -0.00000019 0.21947294
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000001 -0.00000008 -0.00000001 -0.00000019 0.22135427
|
||
32 0.00000002 0.00000015 0.00000001 0.00000034 -0.39235292
|
||
33 -0.00659214 -0.00108249 0.00275236 -0.05137918 -0.00000006
|
||
34 0.00000001 0.00000007 0.00000000 0.00000015 -0.17696965
|
||
35 -0.01354180 0.00029942 0.00618707 -0.16776918 -0.00000018
|
||
36 0.81256696 -0.68910600 -0.06078436 -0.13824471 -0.00000041
|
||
37 -0.00175053 -0.02590078 -0.15719966 0.32123871 0.00000035
|
||
38 -0.12091801 -0.09029487 1.48751073 -1.70624115 -0.00000172
|
||
39 -0.16706631 -0.60819062 -1.08884690 3.12783211 0.00000262
|
||
40 0.00000001 -0.00000013 0.00000001 -0.00000029 0.33889217
|
||
41 -0.00000001 0.00000010 -0.00000001 0.00000023 -0.27093957
|
||
42 0.00618840 -0.00539348 -0.00769083 -0.08371045 -0.00000009
|
||
43 -0.00000004 0.00000044 -0.00000003 0.00000103 -1.20353432
|
||
44 0.00000003 -0.00000035 0.00000002 -0.00000083 0.96220893
|
||
45 -0.04871777 -0.00056750 -0.00110674 0.21055864 0.00000022
|
||
46 0.00000009 -0.00000031 0.00000000 -0.00000058 0.64737929
|
||
47 -0.00000007 0.00000025 -0.00000000 0.00000046 -0.51757073
|
||
48 0.00954655 -0.01492713 -0.02870789 -0.44889492 -0.00000053
|
||
49 0.00057246 -0.00057715 -0.01404608 0.01178592 0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247518
|
||
52 0.00057246 -0.00057715 -0.01404608 0.01178592 0.00000001
|
||
53 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00197887
|
||
54 0.00270886 -0.00060244 -0.01472609 0.02597658 0.00000003
|
||
55 0.00385568 -0.00633467 -0.17873798 0.18666010 0.00000019
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000000 0.00000001 -0.00000000 0.00000001 -0.00171461
|
||
58 0.00385568 -0.00633467 -0.17873798 0.18666010 0.00000019
|
||
59 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00137081
|
||
60 0.00725960 -0.01436172 -0.15623280 0.35156063 0.00000037
|
||
61 0.00000002 -0.00000018 0.00000001 -0.00000042 0.49075641
|
||
62 -0.00000001 0.00000007 -0.00000000 0.00000015 -0.17546556
|
||
63 0.00659214 -0.00108249 -0.00275236 -0.05137918 -0.00000006
|
||
64 0.00000001 -0.00000008 0.00000000 -0.00000019 0.21947294
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000001 -0.00000008 0.00000001 -0.00000019 0.22135427
|
||
67 -0.00000002 0.00000015 -0.00000001 0.00000034 -0.39235292
|
||
68 0.00659214 -0.00108249 -0.00275236 -0.05137918 -0.00000006
|
||
69 -0.00000001 0.00000007 -0.00000000 0.00000015 -0.17696965
|
||
70 0.01354180 0.00029942 -0.00618707 -0.16776918 -0.00000018
|
||
6 7 8 9 10
|
||
1 0.00000000 0.17386265 -0.00000002 -0.00000001 0.44660848
|
||
2 -0.00000000 0.05614227 0.00000000 0.00000000 0.48469263
|
||
3 0.00000000 -1.10007853 -0.00000032 -0.00000011 6.66791008
|
||
4 -0.00000001 0.44119784 0.00000015 0.00000005 1.22115485
|
||
5 -0.27093957 0.00000015 -0.57154876 0.20627583 0.00000005
|
||
6 -0.33889217 -0.00000012 0.20627583 0.57154876 -0.00000004
|
||
7 -0.00000000 0.59098957 0.00000021 0.00000007 0.32867759
|
||
8 0.96220893 -0.00000056 2.09035005 -0.75442154 -0.00000018
|
||
9 1.20353432 0.00000045 -0.75442154 -2.09035005 0.00000014
|
||
10 0.00000000 -2.11858910 -0.00000078 -0.00000027 -0.85280409
|
||
11 -0.51757073 0.00000045 -1.57695869 0.56913511 0.00000005
|
||
12 -0.64737929 -0.00000036 0.56913511 1.57695869 -0.00000004
|
||
13 -0.00000000 1.33651036 0.00000047 0.00000016 5.34533328
|
||
14 0.00000000 0.00870046 0.00000000 0.00000000 0.01180951
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00197887 -0.00000000 0.00797127 -0.00287689 -0.00000000
|
||
17 -0.00000000 0.00870046 0.00000000 0.00000000 0.01180951
|
||
18 -0.00247518 0.00000000 -0.00287689 -0.00797127 0.00000000
|
||
19 0.00000000 -0.01329502 -0.00000001 -0.00000000 0.02138674
|
||
20 -0.00000000 0.03207203 0.00000000 -0.00000001 -0.06095162
|
||
21 -0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000
|
||
22 -0.00137081 0.00000002 -0.04856784 0.01752846 -0.00000000
|
||
23 0.00000000 0.03207203 -0.00000000 0.00000001 -0.06095162
|
||
24 -0.00171461 -0.00000002 0.01752846 0.04856784 0.00000000
|
||
25 -0.00000000 0.09901420 0.00000003 0.00000001 0.94801029
|
||
26 -0.39235292 0.00000022 -0.82476357 0.29766278 0.00000007
|
||
27 -0.21947294 -0.00000008 0.13311884 0.36884548 -0.00000003
|
||
28 0.00000000 0.38668326 0.00000014 0.00000005 0.19891906
|
||
29 -0.17546556 0.00000010 -0.36884548 0.13311884 0.00000003
|
||
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
31 -0.17696965 0.00000010 -0.37991872 0.13711525 0.00000003
|
||
32 -0.49075641 -0.00000018 0.29766278 0.82476357 -0.00000006
|
||
33 -0.00000000 0.38668326 0.00000014 0.00000005 0.19891906
|
||
34 -0.22135427 -0.00000008 0.13711525 0.37991872 -0.00000003
|
||
35 -0.00000000 0.85466560 0.00000031 0.00000011 0.66149023
|
||
36 -0.00000000 0.17386265 -0.00000002 -0.00000001 -0.44660848
|
||
37 0.00000000 0.05614227 0.00000000 0.00000000 -0.48469263
|
||
38 -0.00000000 -1.10007853 -0.00000032 -0.00000011 -6.66791008
|
||
39 0.00000001 0.44119784 0.00000015 0.00000005 -1.22115485
|
||
40 -0.27093957 -0.00000015 0.57154876 -0.20627583 0.00000005
|
||
41 -0.33889217 0.00000012 -0.20627583 -0.57154876 -0.00000004
|
||
42 -0.00000000 -0.59098957 -0.00000021 -0.00000007 0.32867759
|
||
43 0.96220893 0.00000056 -2.09035005 0.75442154 -0.00000018
|
||
44 1.20353432 -0.00000045 0.75442154 2.09035005 0.00000014
|
||
45 0.00000000 2.11858910 0.00000078 0.00000027 -0.85280409
|
||
46 -0.51757073 -0.00000045 1.57695869 -0.56913511 0.00000005
|
||
47 -0.64737929 0.00000036 -0.56913511 -1.57695869 -0.00000004
|
||
48 -0.00000000 -1.33651036 -0.00000047 -0.00000016 5.34533328
|
||
49 -0.00000000 0.00870046 0.00000000 0.00000000 -0.01180951
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00197887 -0.00000000 0.00797127 -0.00287689 0.00000000
|
||
52 0.00000000 0.00870046 0.00000000 0.00000000 -0.01180951
|
||
53 0.00247518 0.00000000 -0.00287689 -0.00797127 -0.00000000
|
||
54 0.00000000 -0.01329502 -0.00000001 -0.00000000 -0.02138674
|
||
55 0.00000000 0.03207203 0.00000000 -0.00000001 0.06095162
|
||
56 0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000
|
||
57 0.00137081 0.00000002 -0.04856784 0.01752846 0.00000000
|
||
58 0.00000000 0.03207203 -0.00000000 0.00000001 0.06095162
|
||
59 0.00171461 -0.00000002 0.01752846 0.04856784 -0.00000000
|
||
60 0.00000000 0.09901420 0.00000003 0.00000001 -0.94801029
|
||
61 -0.39235292 -0.00000022 0.82476357 -0.29766278 0.00000007
|
||
62 -0.21947294 0.00000008 -0.13311884 -0.36884548 -0.00000003
|
||
63 0.00000000 -0.38668326 -0.00000014 -0.00000005 0.19891906
|
||
64 -0.17546556 -0.00000010 0.36884548 -0.13311884 0.00000003
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.17696965 -0.00000010 0.37991872 -0.13711525 0.00000003
|
||
67 -0.49075641 0.00000018 -0.29766278 -0.82476357 -0.00000006
|
||
68 -0.00000000 -0.38668326 -0.00000014 -0.00000005 0.19891906
|
||
69 -0.22135427 0.00000008 -0.13711525 -0.37991872 -0.00000003
|
||
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58 -0.63662486 0.00000003 -0.00000002 -0.69008716 0.00000002
|
||
59 -0.00000002 -0.05121304 -0.01720334 -0.00000000 0.29594777
|
||
60 -0.92161086 0.00000023 -0.00000015 -6.98409046 0.00000006
|
||
61 0.00000029 -1.10557113 3.29120176 -0.00000008 1.32271628
|
||
62 -0.00000011 1.47187017 0.49442644 0.00000003 -0.41016065
|
||
63 -0.79956027 0.00000015 -0.00000009 -5.97966222 -0.00000001
|
||
64 0.00000013 -0.49442644 1.47187017 -0.00000004 0.59153670
|
||
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
66 0.00000008 -0.48821623 1.45338287 -0.00000004 1.50818555
|
||
67 -0.00000024 3.29120176 1.10557113 0.00000006 -0.91714709
|
||
68 -0.79956027 0.00000015 -0.00000010 -5.97966222 -0.00000001
|
||
69 -0.00000007 1.45338287 0.48821623 0.00000003 -1.04574806
|
||
70 -1.23951401 0.00000026 -0.00000017 -11.36900497 -0.00000009
|
||
66 67 68 69 70
|
||
1 0.00000002 -2.09614047 0.88476605 54.48371535 -60.55744201
|
||
2 -0.00000001 1.20251052 2.28573463 -26.60166592 28.97129817
|
||
3 -0.00000001 1.55511940 0.72446919 -31.69152244 38.82681267
|
||
4 -0.00000000 0.50980089 0.15572336 -15.47466740 16.81445297
|
||
5 0.19957351 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
6 0.28782639 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
7 -0.00000000 0.44705301 -1.92488077 0.22605296 1.43506068
|
||
8 -1.68765584 0.00000009 0.00000001 -0.00000001 0.00000001
|
||
9 -2.43394969 -0.00000007 -0.00000001 0.00000001 -0.00000001
|
||
10 -0.00000001 2.33026879 9.82918370 -0.37283288 -4.27359576
|
||
11 0.23877338 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
12 0.34436072 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
13 0.00000000 -0.49222733 1.84853923 0.05478066 1.96234020
|
||
14 0.00000000 0.00019816 0.28776255 3.51901542 -3.84716438
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.35689057 -0.00000002 0.00000000 0.00000000 0.00000000
|
||
17 -0.00000000 0.00019816 0.28776255 3.51901542 -3.84716438
|
||
18 0.51471021 0.00000002 -0.00000000 -0.00000000 0.00000000
|
||
19 -0.00000000 0.39153775 2.02034813 3.61223093 -3.11216404
|
||
20 -0.00000000 -0.03629314 0.57301359 3.21161380 -3.87352251
|
||
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.29594777 -0.00000002 -0.00000000 -0.00000000 0.00000000
|
||
23 0.00000000 -0.03629314 0.57301359 3.21161380 -3.87352251
|
||
24 0.42681805 0.00000001 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -1.07772277 4.45729151 3.22183418 -3.02201574
|
||
26 0.91714709 -0.00000005 -0.00000000 0.00000001 -0.00000000
|
||
27 0.59153670 0.00000002 0.00000000 -0.00000000 0.00000000
|
||
28 -0.00000000 -0.30756985 -1.38557336 0.08338473 0.88685471
|
||
29 0.41016065 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.04574806 -0.00000006 -0.00000000 0.00000000 -0.00000000
|
||
32 1.32271628 0.00000004 0.00000000 -0.00000000 0.00000000
|
||
33 0.00000000 -0.30756985 -1.38557336 0.08338473 0.88685471
|
||
34 1.50818555 0.00000005 0.00000000 -0.00000000 0.00000000
|
||
35 0.00000001 -2.16848275 -0.57569779 0.06895518 2.93072979
|
||
36 0.00000002 -2.09614047 -0.88476605 54.48371535 60.55744201
|
||
37 -0.00000001 1.20251052 -2.28573463 -26.60166592 -28.97129817
|
||
38 -0.00000001 1.55511940 -0.72446919 -31.69152244 -38.82681267
|
||
39 -0.00000000 0.50980089 -0.15572336 -15.47466740 -16.81445297
|
||
40 -0.19957351 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
41 -0.28782639 -0.00000001 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.44705301 -1.92488077 -0.22605296 1.43506068
|
||
43 1.68765584 -0.00000009 0.00000001 0.00000001 0.00000001
|
||
44 2.43394969 0.00000007 -0.00000001 -0.00000001 -0.00000001
|
||
45 0.00000001 -2.33026879 9.82918370 0.37283288 -4.27359576
|
||
46 -0.23877338 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
47 -0.34436072 -0.00000001 0.00000000 0.00000000 0.00000000
|
||
48 -0.00000000 0.49222733 1.84853923 -0.05478066 1.96234020
|
||
49 0.00000000 0.00019816 -0.28776255 3.51901542 3.84716438
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.35689057 -0.00000002 -0.00000000 0.00000000 0.00000000
|
||
52 -0.00000000 0.00019816 -0.28776255 3.51901542 3.84716438
|
||
53 0.51471021 0.00000002 0.00000000 -0.00000000 0.00000000
|
||
54 -0.00000000 0.39153775 -2.02034813 3.61223093 3.11216404
|
||
55 -0.00000000 -0.03629314 -0.57301359 3.21161380 3.87352251
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.29594777 -0.00000002 0.00000000 -0.00000000 0.00000000
|
||
58 0.00000000 -0.03629314 -0.57301359 3.21161380 3.87352251
|
||
59 0.42681805 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -1.07772277 -4.45729151 3.22183418 3.02201574
|
||
61 -0.91714709 0.00000005 -0.00000000 -0.00000001 -0.00000000
|
||
62 -0.59153670 -0.00000002 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.30756985 -1.38557336 -0.08338473 0.88685471
|
||
64 -0.41016065 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.04574806 0.00000006 -0.00000000 -0.00000000 -0.00000000
|
||
67 -1.32271628 -0.00000004 0.00000000 0.00000000 0.00000000
|
||
68 -0.00000000 0.30756985 -1.38557336 -0.08338473 0.88685471
|
||
69 -1.50818555 -0.00000005 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000001 2.16848275 -0.57569779 -0.06895518 2.93072979
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.62598083 -0.40924412 -0.01367993 -0.00000029 0.00000002
|
||
2 -0.02923890 -0.14024052 0.23469154 0.00000092 -0.00000005
|
||
3 -0.29567075 0.60920339 -1.77388632 -0.00000434 0.00000025
|
||
4 0.18143600 -2.19049503 1.12775219 0.00000500 -0.00000029
|
||
5 0.00000002 -0.00000005 0.00000003 -0.39565474 -0.28153447
|
||
6 -0.00000001 0.00000004 -0.00000002 0.28153447 -0.39565474
|
||
7 0.01219178 -0.03542244 0.01547867 0.00000020 -0.00000001
|
||
8 -0.00000005 0.00000016 -0.00000012 1.42538460 1.01425525
|
||
9 0.00000004 -0.00000013 0.00000010 -1.01425525 1.42538460
|
||
10 -0.02950546 0.09607843 -0.08352437 -0.00000051 0.00000003
|
||
11 0.00000007 -0.00000009 0.00000004 -0.70895272 -0.50446667
|
||
12 -0.00000006 0.00000007 -0.00000003 0.50446667 -0.70895272
|
||
13 0.04037122 -0.25289457 0.02640919 0.00000089 -0.00000005
|
||
14 0.00365017 -0.00650683 0.01544504 0.00000002 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 -0.00000000 -0.00000000 -0.00000000 -0.00214243 -0.00152448
|
||
17 0.00365017 -0.00650683 0.01544504 0.00000002 -0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00152448 -0.00214243
|
||
19 0.00413143 -0.01283616 0.01551140 0.00000006 -0.00000000
|
||
20 0.02241841 -0.08575225 0.21276537 0.00000045 -0.00000005
|
||
21 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
||
22 0.00000000 0.00000001 0.00000000 -0.00334167 -0.00237782
|
||
23 0.02241841 -0.08575225 0.21276537 0.00000046 -0.00000001
|
||
24 -0.00000000 -0.00000001 -0.00000000 0.00237782 -0.00334167
|
||
25 0.02389684 -0.17231112 0.19038467 0.00000084 -0.00000005
|
||
26 0.00000002 -0.00000007 0.00000005 -0.57536370 -0.40940926
|
||
27 -0.00000001 0.00000002 -0.00000002 0.18309339 -0.25731047
|
||
28 0.00659663 -0.02332055 0.01261540 0.00000012 -0.00000001
|
||
29 0.00000001 -0.00000003 0.00000002 -0.25731047 -0.18309339
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
31 0.00000001 -0.00000003 0.00000002 -0.25905925 -0.18433776
|
||
32 -0.00000002 0.00000005 -0.00000004 0.40940926 -0.57536370
|
||
33 0.00659663 -0.02332055 0.01261540 0.00000012 -0.00000001
|
||
34 -0.00000001 0.00000002 -0.00000002 0.18433776 -0.25905925
|
||
35 0.01507088 -0.07927696 0.02767773 0.00000040 -0.00000002
|
||
36 0.62598083 0.40924412 -0.01367993 0.00000029 -0.00000002
|
||
37 -0.02923890 0.14024052 0.23469154 -0.00000092 0.00000005
|
||
38 -0.29567075 -0.60920339 -1.77388632 0.00000434 -0.00000025
|
||
39 0.18143600 2.19049503 1.12775219 -0.00000500 0.00000029
|
||
40 -0.00000002 -0.00000005 -0.00000003 -0.39565474 -0.28153447
|
||
41 0.00000001 0.00000004 0.00000002 0.28153447 -0.39565474
|
||
42 -0.01219178 -0.03542244 -0.01547867 0.00000020 -0.00000001
|
||
43 0.00000005 0.00000016 0.00000012 1.42538460 1.01425525
|
||
44 -0.00000004 -0.00000013 -0.00000010 -1.01425525 1.42538460
|
||
45 0.02950546 0.09607843 0.08352437 -0.00000051 0.00000003
|
||
46 -0.00000007 -0.00000009 -0.00000004 -0.70895272 -0.50446667
|
||
47 0.00000006 0.00000007 0.00000003 0.50446667 -0.70895272
|
||
48 -0.04037122 -0.25289457 -0.02640919 0.00000089 -0.00000005
|
||
49 0.00365017 0.00650683 0.01544504 -0.00000002 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 -0.00000000 0.00000000 -0.00000000 0.00214243 0.00152448
|
||
52 0.00365017 0.00650683 0.01544504 -0.00000002 0.00000000
|
||
53 0.00000000 -0.00000000 0.00000000 -0.00152448 0.00214243
|
||
54 0.00413143 0.01283616 0.01551140 -0.00000006 0.00000000
|
||
55 0.02241841 0.08575225 0.21276537 -0.00000045 0.00000005
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000001
|
||
57 0.00000000 -0.00000001 0.00000000 0.00334167 0.00237782
|
||
58 0.02241841 0.08575225 0.21276537 -0.00000046 0.00000001
|
||
59 -0.00000000 0.00000001 -0.00000000 -0.00237782 0.00334167
|
||
60 0.02389684 0.17231112 0.19038467 -0.00000084 0.00000005
|
||
61 -0.00000002 -0.00000007 -0.00000005 -0.57536370 -0.40940926
|
||
62 0.00000001 0.00000002 0.00000002 0.18309339 -0.25731047
|
||
63 -0.00659663 -0.02332055 -0.01261540 0.00000012 -0.00000001
|
||
64 -0.00000001 -0.00000003 -0.00000002 -0.25731047 -0.18309339
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
66 -0.00000001 -0.00000003 -0.00000002 -0.25905925 -0.18433776
|
||
67 0.00000002 0.00000005 0.00000004 0.40940926 -0.57536370
|
||
68 -0.00659663 -0.02332055 -0.01261540 0.00000012 -0.00000001
|
||
69 0.00000001 0.00000002 0.00000002 0.18433776 -0.25905925
|
||
70 -0.01507088 -0.07927696 -0.02767773 0.00000040 -0.00000002
|
||
6 7 8 9 10
|
||
1 -0.19934868 -0.13032234 0.00000003 0.00000046 0.12415123
|
||
2 0.46011375 -0.02787515 0.00000001 0.00000010 0.24045255
|
||
3 -2.00428547 0.94423464 -0.00000029 -0.00000443 8.43386439
|
||
4 2.48576926 -0.37039160 0.00000012 0.00000183 0.87292284
|
||
5 0.00000076 0.00000256 0.43720186 0.47579163 -0.00000002
|
||
6 -0.00000061 -0.00000205 0.47579163 -0.43720186 0.00000002
|
||
7 0.10722840 -0.65861965 0.00000022 0.00000336 0.31217696
|
||
8 -0.00000274 -0.00000942 -1.61029400 -1.75242716 0.00000009
|
||
9 0.00000220 0.00000757 -1.75242716 1.61029400 -0.00000007
|
||
10 -0.27249627 2.39245058 -0.00000081 -0.00001220 -0.80248021
|
||
11 0.00000131 0.00000679 1.16844047 1.27157328 -0.00000004
|
||
12 -0.00000106 -0.00000546 1.27157328 -1.16844047 0.00000003
|
||
13 0.57270645 -1.41589780 0.00000048 0.00000716 5.72518188
|
||
14 0.01191083 -0.00796147 -0.00000000 0.00000004 0.00811995
|
||
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000003 -0.00629653 -0.00685230 -0.00000000
|
||
17 0.01191083 -0.00796147 0.00000001 0.00000004 0.00811995
|
||
18 -0.00000000 0.00000003 -0.00685230 0.00629653 0.00000000
|
||
19 0.02912419 0.01805636 -0.00000001 -0.00000009 0.01008047
|
||
20 0.22639749 -0.00418119 0.00000002 -0.00000002 -0.20880268
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
|
||
22 0.00000002 0.00000022 0.04351818 0.04735932 0.00000001
|
||
23 0.22639749 -0.00418119 -0.00000002 -0.00000003 -0.20880268
|
||
24 -0.00000001 -0.00000018 0.04735932 -0.04351818 -0.00000001
|
||
25 0.43225491 -0.09175475 0.00000003 0.00000040 0.85100965
|
||
26 0.00000110 0.00000370 0.63194528 0.68772415 -0.00000003
|
||
27 -0.00000040 -0.00000133 0.30755959 -0.28261452 0.00000001
|
||
28 0.06513615 -0.43226528 0.00000014 0.00000221 0.18831515
|
||
29 0.00000049 0.00000165 0.28261452 0.30755959 -0.00000001
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.00000050 0.00000170 0.29173066 0.31748037 -0.00000002
|
||
32 -0.00000089 -0.00000297 0.68772415 -0.63194528 0.00000003
|
||
33 0.06513615 -0.43226528 0.00000015 0.00000221 0.18831515
|
||
34 -0.00000040 -0.00000137 0.31748037 -0.29173066 0.00000001
|
||
35 0.21107503 -0.95656341 0.00000032 0.00000488 0.63275092
|
||
36 0.19934868 -0.13032234 0.00000003 0.00000046 -0.12415123
|
||
37 -0.46011375 -0.02787515 0.00000001 0.00000010 -0.24045255
|
||
38 2.00428547 0.94423464 -0.00000029 -0.00000443 -8.43386439
|
||
39 -2.48576926 -0.37039160 0.00000012 0.00000183 -0.87292284
|
||
40 0.00000076 -0.00000256 -0.43720186 -0.47579163 -0.00000002
|
||
41 -0.00000061 0.00000205 -0.47579163 0.43720186 0.00000002
|
||
42 0.10722840 0.65861965 -0.00000022 -0.00000336 0.31217696
|
||
43 -0.00000274 0.00000942 1.61029400 1.75242716 0.00000009
|
||
44 0.00000220 -0.00000757 1.75242716 -1.61029400 -0.00000007
|
||
45 -0.27249627 -2.39245058 0.00000081 0.00001220 -0.80248021
|
||
46 0.00000131 -0.00000679 -1.16844047 -1.27157328 -0.00000004
|
||
47 -0.00000106 0.00000546 -1.27157328 1.16844047 0.00000003
|
||
48 0.57270645 1.41589780 -0.00000048 -0.00000716 5.72518188
|
||
49 -0.01191083 -0.00796147 -0.00000000 0.00000004 -0.00811995
|
||
50 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 -0.00000003 -0.00629653 -0.00685230 0.00000000
|
||
52 -0.01191083 -0.00796147 0.00000001 0.00000004 -0.00811995
|
||
53 0.00000000 0.00000003 -0.00685230 0.00629653 -0.00000000
|
||
54 -0.02912419 0.01805636 -0.00000001 -0.00000009 -0.01008047
|
||
55 -0.22639749 -0.00418119 0.00000002 -0.00000002 0.20880268
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000000
|
||
57 -0.00000002 0.00000022 0.04351818 0.04735932 -0.00000001
|
||
58 -0.22639749 -0.00418119 -0.00000002 -0.00000003 0.20880268
|
||
59 0.00000001 -0.00000018 0.04735932 -0.04351818 0.00000001
|
||
60 -0.43225491 -0.09175475 0.00000003 0.00000040 -0.85100965
|
||
61 0.00000110 -0.00000370 -0.63194528 -0.68772415 -0.00000003
|
||
62 -0.00000040 0.00000133 -0.30755959 0.28261452 0.00000001
|
||
63 0.06513615 0.43226528 -0.00000014 -0.00000221 0.18831515
|
||
64 0.00000049 -0.00000165 -0.28261452 -0.30755959 -0.00000001
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
66 0.00000050 -0.00000170 -0.29173066 -0.31748037 -0.00000002
|
||
67 -0.00000089 0.00000297 -0.68772415 0.63194528 0.00000003
|
||
68 0.06513615 0.43226528 -0.00000015 -0.00000221 0.18831515
|
||
69 -0.00000040 0.00000137 -0.31748037 0.29173066 0.00000001
|
||
70 0.21107503 0.95656341 -0.00000032 -0.00000488 0.63275092
|
||
11 12 13 14 15
|
||
1 1.92933818 -1.94360355 -0.00000011 0.00000020 0.00000000
|
||
2 0.93645782 -1.44985120 -0.00000008 0.00000014 0.00000000
|
||
3 -4.31017569 7.88950560 0.00000021 -0.00000037 0.00000000
|
||
4 0.27397503 -1.19836198 -0.00000004 0.00000006 0.00000000
|
||
5 0.00000006 0.00000008 -1.31519285 0.53363720 0.00000028
|
||
6 -0.00000005 -0.00000007 -0.53363720 -1.31519285 0.00000023
|
||
7 -0.21548191 -0.12310706 -0.00000001 0.00000001 0.00000000
|
||
8 -0.00000020 -0.00000034 4.95244583 -2.00944623 -0.00000108
|
||
9 0.00000016 0.00000027 2.00944623 4.95244583 -0.00000087
|
||
10 0.81795227 0.31164392 0.00000002 -0.00000003 0.00000000
|
||
11 0.00000010 0.00000006 -0.89362102 0.36258517 0.00000030
|
||
12 -0.00000008 -0.00000005 -0.36258517 -0.89362102 0.00000024
|
||
13 -0.33361815 1.24169944 -0.00000003 0.00000006 0.00000000
|
||
14 0.03835710 -0.02555620 -0.00000000 0.00000000 0.08436716
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00003720
|
||
16 0.00000000 0.00000000 -0.01610277 0.00653367 -0.00000000
|
||
17 0.03835710 -0.02555620 -0.00000000 0.00000000 -0.08436716
|
||
18 -0.00000000 -0.00000000 -0.00653367 -0.01610277 -0.00000000
|
||
19 0.05517939 -0.06877607 -0.00000000 0.00000001 0.00000000
|
||
20 0.72947633 -0.80924386 0.00000001 0.00000005 -0.57754583
|
||
21 0.00000000 0.00000000 -0.00000001 0.00000003 -0.00025467
|
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4 -0.00000001 -0.50992677 0.15170928 -15.47538325 16.81516112
|
||
5 0.19387773 0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
6 0.29289406 -0.00000001 0.00000000 -0.00000000 0.00000000
|
||
7 -0.00000000 -0.44533709 -1.91078664 0.22589983 1.43458030
|
||
8 -1.64574702 -0.00000011 0.00000001 -0.00000001 0.00000001
|
||
9 -2.48625523 0.00000009 -0.00000001 0.00000001 -0.00000001
|
||
10 -0.00000001 -2.33959879 9.76672731 -0.37187514 -4.27086870
|
||
11 0.23061151 0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
12 0.34838834 -0.00000001 0.00000000 -0.00000000 0.00000000
|
||
13 0.00000000 0.48986071 1.83959946 0.05466002 1.96299455
|
||
14 0.00000001 -0.00076816 0.29113243 3.51890632 -3.84688012
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.34560954 0.00000003 0.00000000 0.00000000 0.00000000
|
||
17 -0.00000001 -0.00076816 0.29113243 3.51890632 -3.84688012
|
||
18 0.52211762 -0.00000003 -0.00000000 -0.00000000 0.00000000
|
||
19 -0.00000000 -0.38755641 2.02194904 3.61211454 -3.11110493
|
||
20 -0.00000000 0.03733363 0.57271730 3.21129853 -3.87312421
|
||
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.28273671 0.00000002 -0.00000000 -0.00000000 0.00000000
|
||
23 0.00000000 0.03733363 0.57271730 3.21129853 -3.87312421
|
||
24 0.42713467 -0.00000002 0.00000000 0.00000000 0.00000000
|
||
25 0.00000001 1.07000996 4.43685363 3.22158433 -3.02033085
|
||
26 0.89478599 0.00000006 -0.00000001 0.00000001 -0.00000000
|
||
27 0.60452854 -0.00000002 0.00000000 -0.00000000 0.00000000
|
||
28 -0.00000000 0.31219979 -1.37609029 0.08316797 0.88651133
|
||
29 0.40016046 0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.01121053 0.00000008 -0.00000001 0.00000000 -0.00000000
|
||
32 1.35176690 -0.00000005 0.00000000 -0.00000001 0.00000000
|
||
33 0.00000000 0.31219979 -1.37609029 0.08316797 0.88651133
|
||
34 1.52765124 -0.00000006 0.00000000 -0.00000000 0.00000000
|
||
35 0.00000001 2.17013246 -0.56333852 0.06844162 2.93095189
|
||
36 0.00000002 2.09494379 -0.89397317 54.48572175 60.55889465
|
||
37 -0.00000001 -1.19769037 -2.25443256 -26.60191263 -28.97200165
|
||
38 -0.00000002 -1.55302290 -0.71051840 -31.69181732 -38.82750488
|
||
39 -0.00000001 -0.50992677 -0.15170928 -15.47538325 -16.81516112
|
||
40 -0.19387773 -0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
41 -0.29289406 0.00000001 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.44533709 -1.91078664 -0.22589983 1.43458030
|
||
43 1.64574702 0.00000011 0.00000001 0.00000001 0.00000001
|
||
44 2.48625523 -0.00000009 -0.00000001 -0.00000001 -0.00000001
|
||
45 0.00000001 2.33959879 9.76672731 0.37187514 -4.27086870
|
||
46 -0.23061151 -0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
47 -0.34838834 0.00000001 0.00000000 0.00000000 0.00000000
|
||
48 -0.00000000 -0.48986071 1.83959946 -0.05466002 1.96299455
|
||
49 0.00000001 -0.00076816 -0.29113243 3.51890632 3.84688012
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.34560954 0.00000003 -0.00000000 0.00000000 0.00000000
|
||
52 -0.00000001 -0.00076816 -0.29113243 3.51890632 3.84688012
|
||
53 0.52211762 -0.00000003 0.00000000 -0.00000000 0.00000000
|
||
54 -0.00000000 -0.38755641 -2.02194904 3.61211454 3.11110493
|
||
55 -0.00000000 0.03733363 -0.57271730 3.21129853 3.87312421
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.28273671 0.00000002 0.00000000 -0.00000000 0.00000000
|
||
58 0.00000000 0.03733363 -0.57271730 3.21129853 3.87312421
|
||
59 0.42713467 -0.00000002 -0.00000000 0.00000000 0.00000000
|
||
60 0.00000001 1.07000996 -4.43685363 3.22158433 3.02033085
|
||
61 -0.89478599 -0.00000006 -0.00000001 -0.00000001 -0.00000000
|
||
62 -0.60452854 0.00000002 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.31219979 -1.37609029 -0.08316797 0.88651133
|
||
64 -0.40016046 -0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.01121053 -0.00000008 -0.00000001 -0.00000000 -0.00000000
|
||
67 -1.35176690 0.00000005 0.00000000 0.00000001 0.00000000
|
||
68 -0.00000000 -0.31219979 -1.37609029 -0.08316797 0.88651133
|
||
69 -1.52765124 0.00000006 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000001 -2.17013246 -0.56333852 -0.06844162 2.93095189
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.76179752
|
||
2 -0.28479816
|
||
3 0.18374763
|
||
4 0.29935185
|
||
5 0.37807433
|
||
6 0.37807433
|
||
7 0.62927846
|
||
8 0.66829701
|
||
9 0.66829701
|
||
10 0.99736823
|
||
11 1.01763779
|
||
12 1.18975616
|
||
13 1.60788216
|
||
14 1.60788216
|
||
15 1.82512982
|
||
16 1.83062683
|
||
17 1.83062683
|
||
18 2.03316385
|
||
19 2.03316385
|
||
20 2.22217040
|
||
21 2.22217040
|
||
22 2.36437477
|
||
23 2.36437477
|
||
24 2.42540910
|
||
25 2.86382794
|
||
26 3.08375992
|
||
27 3.08375992
|
||
28 3.12305640
|
||
29 3.23201945
|
||
30 4.21341101
|
||
31 4.27493125
|
||
32 4.27493125
|
||
33 4.54819539
|
||
34 4.58831000
|
||
35 4.58831000
|
||
36 5.60695041
|
||
37 5.60695041
|
||
38 5.72459605
|
||
39 5.72459605
|
||
40 6.08163728
|
||
41 6.30726407
|
||
42 6.30726407
|
||
43 6.38705923
|
||
44 6.38705923
|
||
45 7.40780270
|
||
46 7.40780270
|
||
47 7.56604078
|
||
48 7.95874660
|
||
49 7.95874660
|
||
50 7.98390056
|
||
51 7.98390056
|
||
52 8.21552285
|
||
53 8.21552285
|
||
54 8.35316555
|
||
55 8.35316555
|
||
56 8.79173358
|
||
57 8.81388240
|
||
58 9.38835228
|
||
59 9.45767914
|
||
60 9.45767914
|
||
61 9.56298770
|
||
62 9.64814579
|
||
63 9.64814579
|
||
64 10.15549995
|
||
65 10.18942350
|
||
66 10.18942350
|
||
67 10.77073636
|
||
68 13.13055116
|
||
69 22.48196395
|
||
70 26.21067011
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.05775389
|
||
2 0.15645309
|
||
3 0.25757596
|
||
4 0.45245017
|
||
5 0.45245017
|
||
6 0.47491273
|
||
7 0.72524126
|
||
8 0.73164086
|
||
9 0.73164086
|
||
10 1.04996891
|
||
11 1.09642480
|
||
12 1.29098980
|
||
13 1.68301871
|
||
14 1.68301871
|
||
15 1.87820465
|
||
16 1.87820465
|
||
17 1.92737996
|
||
18 2.10509730
|
||
19 2.10509730
|
||
20 2.28100465
|
||
21 2.28100465
|
||
22 2.40773316
|
||
23 2.40773316
|
||
24 2.49383240
|
||
25 2.92302211
|
||
26 3.12071360
|
||
27 3.12071360
|
||
28 3.19416815
|
||
29 3.30364113
|
||
30 4.26740314
|
||
31 4.32572262
|
||
32 4.32572262
|
||
33 4.60714296
|
||
34 4.63881892
|
||
35 4.63881892
|
||
36 5.64617109
|
||
37 5.64617109
|
||
38 5.75821883
|
||
39 5.75821883
|
||
40 6.11474568
|
||
41 6.33911376
|
||
42 6.33911376
|
||
43 6.43347218
|
||
44 6.43347218
|
||
45 7.43863491
|
||
46 7.43863491
|
||
47 7.61975676
|
||
48 7.99575496
|
||
49 7.99575496
|
||
50 8.03106962
|
||
51 8.03106962
|
||
52 8.26192683
|
||
53 8.26192683
|
||
54 8.39617614
|
||
55 8.39617614
|
||
56 8.84181281
|
||
57 8.84981780
|
||
58 9.44771171
|
||
59 9.50048209
|
||
60 9.50048209
|
||
61 9.62775799
|
||
62 9.69526174
|
||
63 9.69526174
|
||
64 10.18288082
|
||
65 10.22944270
|
||
66 10.22944270
|
||
67 10.81577966
|
||
68 13.17021515
|
||
69 22.49642838
|
||
70 26.22757942
|
||
|
||
Total CPU time for UHF = 1.626 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.064 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 | 0.484507 | 13.184108 |
|
||
| 2 | 0.626418 | 17.045711 |
|
||
| 3 | 0.684046 | 18.613835 |
|
||
| 4 | 0.684046 | 18.613835 |
|
||
| 5 | 0.971520 | 26.436405 |
|
||
| 6 | 0.972953 | 26.475408 |
|
||
| 7 | 0.989023 | 26.912685 |
|
||
| 8 | 0.989023 | 26.912685 |
|
||
| 9 | 1.094877 | 29.793110 |
|
||
| 10 | 1.196063 | 32.546527 |
|
||
| 11 | 1.196063 | 32.546527 |
|
||
| 12 | 1.311838 | 35.696938 |
|
||
| 13 | 1.317128 | 35.840887 |
|
||
| 14 | 1.424892 | 38.773293 |
|
||
| 15 | 1.447821 | 39.397218 |
|
||
| 16 | 1.447821 | 39.397218 |
|
||
| 17 | 1.510506 | 41.102972 |
|
||
| 18 | 1.776468 | 48.340164 |
|
||
| 19 | 1.831559 | 49.839254 |
|
||
| 20 | 1.907250 | 51.898922 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -20.729566 -1.571563| 0.780784 -1.637321| 0.925828 0.958435| -20.006695 -3.140829|
|
||
| 2| -7.749753 4.257305| -0.090497 -0.545774| 0.964414 0.983542| -7.837030 3.720514|
|
||
| 3| 5.000028 7.008999| -0.185281 -0.892925| 0.992544 0.963348| 4.816128 6.148802|
|
||
| 4| 8.145779 12.311796| -0.228630 -0.878780| 0.988629 0.968539| 7.919748 11.460664|
|
||
| 5| 10.287927 12.311796| -0.560610 -0.878780| 0.980266 0.968539| 9.738380 11.460664|
|
||
| 6| 10.287927 12.923034| -0.560610 -1.562567| 0.980266 0.937540| 9.738380 11.458064|
|
||
| 7| 17.123539 19.734820| -0.509786 -0.879874| 0.980542 0.922763| 16.623673 18.922905|
|
||
| 8| 18.185288 19.908962| -0.483258 -0.589675| 0.974076 0.929923| 17.714558 19.360609|
|
||
| 9| 18.185288 19.908962| -0.483258 -0.589675| 0.974076 0.929923| 17.714558 19.360609|
|
||
| 10| 27.139772 28.571109| -0.713342 -0.717511| 0.877089 0.563767| 26.514107 28.166601|
|
||
| 11| 27.691335 29.835239| -0.925878 -1.350562| 0.925930 0.856231| 26.834036 28.678845|
|
||
| 12| 32.374914 35.129622| -0.816766 -1.243198| 0.761767 0.524554| 31.752728 34.477497|
|
||
| 13| 43.752702 45.797272| -1.078290 -1.243681| 0.859176 0.831497| 42.826262 44.763155|
|
||
| 14| 43.752702 45.797272| -1.078290 -1.243681| 0.859176 0.831497| 42.826262 44.763155|
|
||
| 15| 49.664312 51.108552| -1.234034 -0.570511| 0.879844 0.876875| 48.578554 50.608285|
|
||
| 16| 49.813893 51.108552| -0.516967 -0.570511| 0.889764 0.876875| 49.353915 50.608285|
|
||
| 17| 49.813893 52.446680| -0.516967 -1.636068| 0.889764 0.630038| 49.353915 51.415895|
|
||
| 18| 55.325206 57.282615| -1.306268 -1.517194| 0.847144 0.832946| 54.218609 56.018874|
|
||
| 19| 55.325206 57.282615| -1.306268 -1.517194| 0.847144 0.832946| 54.218609 56.018874|
|
||
| 20| 60.468337 62.069298| -0.743656 -1.263033| 0.514025 0.652788| 60.086079 61.244806|
|
||
| 21| 60.468337 62.069298| -0.743656 -1.263033| 0.514025 0.652788| 60.086079 61.244806|
|
||
| 22| 64.337915 65.517756| -0.835683 -0.746589| 0.864471 0.737602| 63.615491 64.967071|
|
||
| 23| 64.337915 65.517756| -0.835683 -0.746589| 0.864471 0.737602| 63.615491 64.967071|
|
||
| 24| 65.998743 67.860636| -1.421933 -1.656316| 0.512388 0.709173| 65.270162 66.686020|
|
||
| 25| 77.928728 79.539483| 3.817989 -4.455556| 0.115492 0.029487| 78.369673 79.408104|
|
||
| 26| 83.913381 84.918942| -2.350820 -2.116067| 0.654784 0.672651| 82.374102 83.495568|
|
||
| 27| 83.913381 84.918942| -2.350820 -2.116067| 0.654784 0.672651| 82.374102 83.495568|
|
||
| 28| 84.982693 86.917743| -0.148637 -0.333592| 0.163929 0.259024| 84.958327 86.831334|
|
||
| 29| 87.947729 89.896654| -3.817512 -2.240200| 0.174498 0.278279| 87.281581 89.273253|
|
||
| 30| 114.652754 116.121954| -2.823800 -1.915916| 0.093114 0.294283| 114.389818 115.558133|
|
||
| 31| 116.326805 117.708908| -0.202570 -0.140106| 0.359726 0.356195| 116.253935 117.659003|
|
||
| 32| 116.326805 117.708908| -0.202570 -0.140106| 0.359726 0.356195| 116.253935 117.659003|
|
||
| 33| 123.762701 125.366746| -0.839409 -0.772878| 0.425828 0.613018| 123.405256 124.892958|
|
||
| 34| 124.854275 126.228692| -1.228574 -0.898258| 0.501375 0.561246| 124.238298 125.724549|
|
||
| 35| 124.854275 126.228692| -1.228574 -0.898258| 0.501375 0.561246| 124.238298 125.724549|
|
||
| 36| 152.572892 153.640141| -1.730591 -1.602638| 0.267371 0.222201| 152.110183 153.284032|
|
||
| 37| 152.572892 153.640141| -1.730591 -1.602638| 0.267371 0.222201| 152.110183 153.284032|
|
||
| 38| 155.774193 156.689115| -0.817456 -0.844442| 0.939146 0.937084| 155.006483 155.897802|
|
||
| 39| 155.774193 156.689115| -0.817456 -0.844442| 0.939146 0.937084| 155.006483 155.897802|
|
||
| 40| 165.489780 166.390705| -0.210097 -1.040621| 0.106767 0.387785| 165.467348 165.987168|
|
||
| 41| 171.629397 172.496072| -1.110685 -1.086978| 0.665939 0.469932| 170.889749 171.985265|
|
||
| 42| 171.629397 172.496072| -1.110685 -1.086978| 0.665939 0.469932| 170.889749 171.985265|
|
||
| 43| 173.800734 175.063695| -1.460969 -1.445872| 0.700750 0.607370| 172.776960 174.185515|
|
||
| 44| 173.800734 175.063695| -1.460969 -1.445872| 0.700750 0.607370| 172.776960 174.185515|
|
||
| 45| 201.576579 202.415566| -0.642602 -0.450580| 0.471063 0.302191| 201.273873 202.279405|
|
||
| 46| 201.576579 202.415566| -0.642602 -0.450580| 0.471063 0.302191| 201.273873 202.279405|
|
||
| 47| 205.882456 207.344142| -2.210302 -2.693204| 0.404279 0.218723| 204.988877 206.755076|
|
||
| 48| 216.568526 217.575575| -1.215353 -1.594526| 0.656229 0.437798| 215.770976 216.877494|
|
||
| 49| 216.568526 217.575575| -1.215353 -1.594526| 0.656229 0.437798| 215.770976 216.877494|
|
||
| 50| 217.253000 218.536536| -2.548188 -2.673973| 0.771379 0.753090| 215.287381 216.522792|
|
||
| 51| 217.253000 218.536536| -2.548188 -2.673973| 0.771379 0.753090| 215.287381 216.522792|
|
||
| 52| 223.555764 224.818480| -2.398172 -2.264895| 0.753324 0.613126| 221.749162 223.429815|
|
||
| 53| 223.555764 224.818480| -2.398172 -2.264895| 0.753324 0.613126| 221.749162 223.429815|
|
||
| 54| 227.301212 228.471590| -2.065497 -2.074155| 0.740705 0.717746| 225.771289 226.982873|
|
||
| 55| 227.301212 228.471590| -2.065497 -2.074155| 0.740705 0.717746| 225.771289 226.982873|
|
||
| 56| 239.235256 240.597981| -2.428434 -2.527294| 0.403803 0.231544| 238.254648 240.012801|
|
||
| 57| 239.837956 240.815808| -2.387700 -2.102972| 0.233755 0.389621| 239.279819 239.996445|
|
||
| 58| 255.470078 257.085330| -2.962036 -3.081797| 0.790186 0.797772| 253.129518 254.626758|
|
||
| 59| 257.356558 258.521285| -2.173692 -2.019247| 0.276810 0.137378| 256.754858 258.243886|
|
||
| 60| 257.356558 258.521285| -2.173692 -2.019247| 0.276810 0.137378| 256.754858 258.243886|
|
||
| 61| 260.222150 261.984639| -2.709885 -3.657598| 0.565088 0.344405| 258.690826 260.724943|
|
||
| 62| 262.539420 263.821510| -2.265683 -2.840953| 0.699332 0.256781| 260.954954 263.092006|
|
||
| 63| 262.539420 263.821510| -2.265683 -2.840953| 0.699332 0.256781| 260.954954 263.092006|
|
||
| 64| 276.345229 277.090301| -0.279996 0.075114| 0.488598 0.356115| 276.208424 277.117050|
|
||
| 65| 277.268336 278.357314| -1.446869 -1.470614| 0.373819 0.383090| 276.727470 277.793936|
|
||
| 66| 277.268336 278.357314| -1.446869 -1.470614| 0.373819 0.383090| 276.727470 277.793936|
|
||
| 67| 293.086665 294.312355| -19.626379 -15.832543| 0.017612 0.030288| 292.740995 293.832813|
|
||
| 68| 357.300496 358.379808| 0.879551 -4.813224| 0.178163 0.063997| 357.457199 358.071775|
|
||
| 69| 611.765399 612.158997| -1.069080 -1.067830| 0.954654 0.952938| 610.744798 611.141421|
|
||
| 70| 713.228662 713.688788| -1.078462 -1.093933| 0.792520 0.792258| 712.373960 712.822110|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -3.140829 eV
|
||
UG0W0 HOMO-LUMO gap : -3.140829 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.908420 au
|
||
RPA@UG0W0 correlation energy: -0.031383 au
|
||
GM@UG0W0 total energy : -0.936361 au
|
||
GM@UG0W0 correlation energy: -0.059325 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.241791 | -6.579463 |
|
||
| 2 | 0.024576 | 0.668755 |
|
||
| 3 | 0.178414 | 4.854882 |
|
||
| 4 | 0.230411 | 6.269808 |
|
||
| 5 | 0.361785 | 9.844680 |
|
||
| 6 | 0.361785 | 9.844680 |
|
||
| 7 | 0.386881 | 10.527582 |
|
||
| 8 | 0.519822 | 14.145077 |
|
||
| 9 | 0.638335 | 17.369991 |
|
||
| 10 | 0.638335 | 17.369991 |
|
||
| 11 | 0.653306 | 17.777361 |
|
||
| 12 | 0.655153 | 17.827632 |
|
||
| 13 | 0.786655 | 21.405978 |
|
||
| 14 | 0.786655 | 21.405978 |
|
||
| 15 | 0.804415 | 21.889238 |
|
||
| 16 | 0.968609 | 26.357207 |
|
||
| 17 | 0.996887 | 27.126679 |
|
||
| 18 | 1.098082 | 29.880322 |
|
||
| 19 | 1.098082 | 29.880322 |
|
||
| 20 | 1.100112 | 29.935560 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -6.579463 eV f = 0.0000 <S**2> = 0.0246
|
||
-------------------------------------------------------------
|
||
2A -> 1B = -0.973954
|
||
2A -> 3B = 0.180340
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.668755 eV f = 0.0000 <S**2> = 1.9962
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.679326
|
||
1A -> 3B = -0.181702
|
||
2A -> 2B = -0.606664
|
||
2A -> 6B = -0.360445
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 4.854882 eV f = 0.0000 <S**2> = 0.1736
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.626872
|
||
1A -> 3B = 0.192723
|
||
2A -> 2B = -0.748555
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 6.269808 eV f = 0.0000 <S**2> = 0.9822
|
||
-------------------------------------------------------------
|
||
2A -> 1B = -0.189906
|
||
2A -> 3B = -0.973436
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 9.844680 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = -0.995638
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 9.844680 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = -0.995638
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 10.527582 eV f = 0.0000 <S**2> = 0.8530
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.282367
|
||
2A -> 2B = 0.257040
|
||
2A -> 6B = -0.916945
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.145077 eV f = 0.0000 <S**2> = 0.2031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.811267
|
||
1A -> 6B = -0.384010
|
||
2A -> 1B = -0.110768
|
||
2A -> 7B = 0.420069
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.369991 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.420862
|
||
2A -> 9B = -0.902970
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.369991 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.420862
|
||
2A -> 8B = 0.902970
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.777361 eV f = 0.0000 <S**2> = 0.8363
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.418011
|
||
2A -> 7B = 0.897834
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.827632 eV f = 0.0000 <S**2> = 0.9983
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.251135
|
||
1A -> 3B = -0.945056
|
||
1A -> 11B = 0.114987
|
||
2A -> 6B = 0.124860
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.405978 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.902568
|
||
2A -> 9B = 0.422084
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.405978 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.902568
|
||
2A -> 8B = -0.422084
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.889238 eV f = 0.0000 <S**2> = 0.9663
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.400439
|
||
1A -> 6B = 0.890075
|
||
1A -> 12B = 0.119262
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 26.357207 eV f = 0.0000 <S**2> = 0.9919
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.432745
|
||
2A -> 10B = -0.891842
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 27.126679 eV f = 0.0000 <S**2> = 0.9928
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.112980
|
||
2A -> 11B = 0.985488
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 29.880322 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.992115
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 29.880322 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.992115
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 29.935560 eV f = 0.0000 <S**2> = 0.9960
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.891169
|
||
2A -> 10B = 0.437181
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.8770364524
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.525 seconds
|
||
|
||
Total CPU time for QuAcK = 18.352 seconds
|
||
|