2724 lines
198 KiB
Plaintext
2724 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000111 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.546792 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 3.6849659446
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------------------
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Nuclear repulsion energy = 0.2713729286
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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 = 1.188 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 | -0.9091181222 | -0.4839890478 | 1.000000 |
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| 2 | -0.9410998300 | -0.4493673344 | 0.032600 |
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| 3 | -0.9529794584 | -0.4577431729 | 0.038835 |
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||
| 4 | -0.9686745098 | -0.4856427504 | 0.043134 |
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||
| 5 | -0.9850025559 | -0.5221206669 | 0.038866 |
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||
| 6 | -0.9963395794 | -0.5553354925 | 0.028457 |
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||
| 7 | -1.0018627230 | -0.5789472756 | 0.017929 |
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||
| 8 | -1.0039711605 | -0.5934666351 | 0.010348 |
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||
| 9 | -1.0046680944 | -0.6017589476 | 0.005706 |
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||
| 10 | -1.0048810170 | -0.6063260559 | 0.003076 |
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||
| 11 | -1.0049434027 | -0.6087955722 | 0.001641 |
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||
| 12 | -1.0049612827 | -0.6101178611 | 0.000871 |
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||
| 13 | -1.0049663479 | -0.6108220519 | 0.000461 |
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||
| 14 | -1.0049677740 | -0.6111959289 | 0.000244 |
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||
| 15 | -1.0049681742 | -0.6113940869 | 0.000129 |
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||
| 16 | -1.0049682863 | -0.6114990080 | 0.000068 |
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||
| 17 | -1.0049683177 | -0.6115545302 | 0.000036 |
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||
| 18 | -1.0049683265 | -0.6115839018 | 0.000019 |
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||
| 19 | -1.0049683289 | -0.6115994367 | 0.000010 |
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||
| 20 | -1.0049683296 | -0.6116076525 | 0.000005 |
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||
| 21 | -1.0049683298 | -0.6116119971 | 0.000003 |
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||
| 22 | -1.0049683299 | -0.6116142946 | 0.000001 |
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||
| 23 | -1.0049683299 | -0.6116155094 | 0.000001 |
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||
| 24 | -1.0049683299 | -0.6116161519 | 0.000000 |
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||
| 25 | -1.0049683299 | -0.6116164916 | 0.000000 |
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||
| 26 | -1.0049683299 | -0.6116166712 | 0.000000 |
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||
| 27 | -1.0049683299 | -0.6116167662 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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||
-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.5557578600 au
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||
One-electron a energy: -0.7778789300 au
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||
One-electron b energy: -0.7778789300 au
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||
Kinetic energy: 0.9716289300 au
|
||
Kinetic a energy: 0.4858144650 au
|
||
Kinetic b energy: 0.4858144650 au
|
||
Potential energy: -2.5273867901 au
|
||
Potential a energy: -1.2636933950 au
|
||
Potential b energy: -1.2636933950 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2794166016 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.2794166016 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8910333678 au
|
||
Hartree aa energy: 0.3058083831 au
|
||
Hartree ab energy: 0.2794166016 au
|
||
Hartree bb energy: 0.3058083831 au
|
||
Exchange energy: -0.6116167662 au
|
||
Exchange a energy: -0.3058083831 au
|
||
Exchange b energy: -0.3058083831 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2763412584 au
|
||
Nuclear repulsion: 0.2713729286 au
|
||
UHF energy: -1.0049683299 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.563850 eV
|
||
UHF LUMO a energy: 1.604061 eV
|
||
UHF HOMOa-LUMOa gap: 15.167912 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.563850 eV
|
||
UHF LUMO b energy: 1.604061 eV
|
||
UHF HOMOb-LUMOb gap : 15.167912 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.133240
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.887679
|
||
-------------------------------------------------
|
||
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
|
||
1 0.99522534 -0.21230689 0.10648653 0.11617306 0.00000000
|
||
2 -0.00686640 -0.00938309 0.24960186 -0.06059557 0.00000000
|
||
3 -0.00627469 0.01217412 -2.62075250 0.46996548 0.00000000
|
||
4 -0.00110853 -0.29812491 2.18156011 -0.88627811 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.36262287
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.45052971
|
||
7 0.00053633 -0.00761770 -0.04628080 -0.14859573 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.30705261
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.62390759
|
||
10 -0.00162647 0.03792410 0.15764357 0.53237363 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.73476248
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.91288320
|
||
13 0.00428946 0.01442226 -0.08767601 -0.29266571 0.00000000
|
||
14 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00025113
|
||
17 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00031201
|
||
19 0.00064837 -0.00060149 0.02069121 -0.00573238 0.00000000
|
||
20 0.00039018 -0.00442767 0.26990448 -0.04897357 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00061315
|
||
23 0.00039018 -0.00442767 0.26990448 -0.04897357 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00076179
|
||
25 0.00153521 0.00237642 0.28887468 -0.02853405 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.52879453
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.29381245
|
||
28 0.00023879 -0.00662175 -0.03032038 -0.09939849 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.23648410
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.23517879
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.65698461
|
||
33 0.00023879 -0.00662175 -0.03032038 -0.09939849 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29219070
|
||
35 0.00074118 -0.01246017 -0.06325989 -0.21218002 0.00000000
|
||
36 0.09871768 0.74496611 0.04603966 -0.03037795 0.00000000
|
||
37 -0.00884456 0.02317003 0.03558639 0.36200992 0.00000000
|
||
38 -0.02630207 -0.77754103 -0.44778791 -2.94988779 0.00000000
|
||
39 -0.01646505 0.99249434 -0.19890559 2.17486813 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.25541901
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.31733755
|
||
42 -0.00064338 -0.00874884 0.10616977 0.03152592 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.92764598
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.15252542
|
||
45 -0.00181833 0.03458760 -0.38463732 -0.10719994 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.47743124
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.59316986
|
||
48 -0.00746696 -0.01730952 0.18275184 0.04498447 0.00000000
|
||
49 0.00043228 0.00872061 0.00598723 0.02450854 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00005026
|
||
52 0.00043228 0.00872061 0.00598723 0.02450854 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00006244
|
||
54 0.00040738 0.00815152 0.00178575 0.02153831 0.00000000
|
||
55 0.00040403 0.07724592 0.04482960 0.31107465 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00235724
|
||
58 0.00040403 0.07724592 0.04482960 0.31107465 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00292868
|
||
60 0.00218222 0.08003983 0.06813993 0.32964337 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.37452084
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.20809384
|
||
63 0.00007894 -0.00599078 0.07210330 0.02025095 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.16749081
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.16566205
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.46531198
|
||
68 0.00007894 -0.00599078 0.07210330 0.02025095 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.20582175
|
||
70 -0.00007780 -0.01356759 0.15156590 0.04225006 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.01236862 0.00000000 0.00000000 -0.43048714
|
||
2 0.00000000 -0.05233760 0.00000000 0.00000000 -0.07979058
|
||
3 0.00000000 0.55351156 0.00000000 0.00000000 0.69411587
|
||
4 0.00000000 -0.26516285 0.00000000 0.00000000 -0.90124628
|
||
5 -0.45052971 0.00000000 -0.29806814 -0.31259561 0.00000000
|
||
6 0.36262287 0.00000000 -0.31259561 0.29806814 0.00000000
|
||
7 0.00000000 -0.48120008 0.00000000 0.00000000 -0.64833009
|
||
8 1.62390759 0.00000000 1.07843568 1.13099730 0.00000000
|
||
9 -1.30705261 0.00000000 1.13099730 -1.07843568 0.00000000
|
||
10 0.00000000 1.72062194 0.00000000 0.00000000 2.38629654
|
||
11 -0.91288320 0.00000000 -0.65870124 -0.69080553 0.00000000
|
||
12 0.73476248 0.00000000 -0.69080553 0.65870124 0.00000000
|
||
13 0.00000000 -0.99603283 0.00000000 0.00000000 -1.72514768
|
||
14 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00031201 0.00000000 -0.00153193 -0.00160660 0.00000000
|
||
17 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
|
||
18 0.00025113 0.00000000 -0.00160660 0.00153193 0.00000000
|
||
19 0.00000000 -0.01159197 0.00000000 0.00000000 -0.00277445
|
||
20 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00076179 0.00000000 0.01139465 0.01195002 0.00000000
|
||
23 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
|
||
24 0.00061315 0.00000000 0.01195002 -0.01139465 0.00000000
|
||
25 0.00000000 -0.01172376 0.00000000 0.00000000 -0.10492587
|
||
26 -0.65698461 0.00000000 -0.43058551 -0.45157171 0.00000000
|
||
27 0.23648410 0.00000000 -0.20194901 0.19256369 0.00000000
|
||
28 0.00000000 -0.31263706 0.00000000 0.00000000 -0.41098017
|
||
29 -0.29381245 0.00000000 -0.19256369 -0.20194901 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.29219070 0.00000000 -0.19445616 -0.20393371 0.00000000
|
||
32 0.52879453 0.00000000 -0.45157171 0.43058551 0.00000000
|
||
33 0.00000000 -0.31263706 0.00000000 0.00000000 -0.41098017
|
||
34 0.23517879 0.00000000 -0.20393371 0.19445616 0.00000000
|
||
35 0.00000000 -0.68817718 0.00000000 0.00000000 -0.94554045
|
||
36 0.00000000 0.06019418 0.00000000 0.00000000 0.27580879
|
||
37 0.00000000 -0.11633995 0.00000000 0.00000000 0.00411857
|
||
38 0.00000000 0.90055395 0.00000000 0.00000000 -0.31634347
|
||
39 0.00000000 -0.37127956 0.00000000 0.00000000 0.85667858
|
||
40 -0.31733755 0.00000000 0.46275486 0.48530896 0.00000000
|
||
41 0.25541901 0.00000000 0.48530896 -0.46275486 0.00000000
|
||
42 0.00000000 0.43177345 0.00000000 0.00000000 -0.76168767
|
||
43 1.15252542 0.00000000 -1.68702887 -1.76925257 0.00000000
|
||
44 -0.92764598 0.00000000 -1.76925257 1.68702887 0.00000000
|
||
45 0.00000000 -1.55461445 0.00000000 0.00000000 2.81089577
|
||
46 -0.59316986 0.00000000 0.94178096 0.98768220 0.00000000
|
||
47 0.47743124 0.00000000 0.98768220 -0.94178096 0.00000000
|
||
48 0.00000000 0.80587168 0.00000000 0.00000000 -1.88919808
|
||
49 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00006244 0.00000000 -0.00113227 -0.00118745 0.00000000
|
||
52 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
|
||
53 0.00005026 0.00000000 -0.00118745 0.00113227 0.00000000
|
||
54 0.00000000 -0.01413060 0.00000000 0.00000000 0.00128365
|
||
55 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00292868 0.00000000 0.00747241 0.00783661 0.00000000
|
||
58 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
|
||
59 -0.00235724 0.00000000 0.00783661 -0.00747241 0.00000000
|
||
60 0.00000000 -0.04783423 0.00000000 0.00000000 0.04814750
|
||
61 -0.46531198 0.00000000 0.67251199 0.70528940 0.00000000
|
||
62 0.16749081 0.00000000 0.31541501 -0.30075651 0.00000000
|
||
63 0.00000000 0.28254434 0.00000000 0.00000000 -0.48625897
|
||
64 -0.20809384 0.00000000 0.30075651 0.31541501 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.20582175 0.00000000 0.30209995 0.31682393 0.00000000
|
||
67 0.37452084 0.00000000 0.70528940 -0.67251199 0.00000000
|
||
68 0.00000000 0.28254434 0.00000000 0.00000000 -0.48625897
|
||
69 0.16566205 0.00000000 0.31682393 -0.30209995 0.00000000
|
||
70 0.00000000 0.61790389 0.00000000 0.00000000 -1.10916963
|
||
11 12 13 14 15
|
||
1 -2.78492203 0.65516339 0.23037324 0.00000000 0.00000000
|
||
2 -1.31898594 0.50561590 0.05603750 0.00000000 0.00000000
|
||
3 6.65919635 -2.15557879 -0.63983835 0.00000000 0.00000000
|
||
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58 0.00000000 0.22856837 -0.21242443 3.23492668 -3.42221043
|
||
59 0.00398332 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.32780064 -0.50486096 3.17823527 -3.47731342
|
||
61 4.36383862 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.66823587 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.42894352 -1.96671900 -0.07203969 -0.22734031
|
||
64 1.95156796 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.94637335 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -1.49422084 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.42894352 -1.96671900 -0.07203969 -0.22734031
|
||
69 -0.66645719 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.34480158 -4.08905655 -0.03716194 -0.35974139
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.09871768 -0.74496611 -0.04603966 -0.03037795 0.00000000
|
||
2 -0.00884456 -0.02317003 -0.03558639 0.36200992 0.00000000
|
||
3 -0.02630207 0.77754103 0.44778791 -2.94988779 0.00000000
|
||
4 -0.01646505 -0.99249434 0.19890559 2.17486813 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.34740348
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.21272710
|
||
7 0.00064338 -0.00874884 0.10616977 -0.03152592 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.26172063
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.77259495
|
||
10 0.00181833 0.03458760 -0.38463732 0.10719994 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.64936932
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.39763118
|
||
13 0.00746696 -0.01730952 0.18275184 -0.04498447 0.00000000
|
||
14 0.00043228 -0.00872061 -0.00598723 0.02450854 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006835
|
||
17 0.00043228 -0.00872061 -0.00598723 0.02450854 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004186
|
||
19 0.00040738 -0.00815152 -0.00178575 0.02153831 0.00000000
|
||
20 0.00040403 -0.07724592 -0.04482960 0.31107465 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00320615
|
||
23 0.00040403 -0.07724592 -0.04482960 0.31107465 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00196324
|
||
25 0.00218222 -0.08003983 -0.06813993 0.32964337 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.50939764
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.13949562
|
||
28 -0.00007894 -0.00599078 0.07210330 -0.02025095 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22780955
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.22532219
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.31192170
|
||
33 -0.00007894 -0.00599078 0.07210330 -0.02025095 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.13797253
|
||
35 0.00007780 -0.01356759 0.15156590 -0.04225006 0.00000000
|
||
36 0.99522534 0.21230689 -0.10648653 0.11617306 0.00000000
|
||
37 -0.00686640 0.00938309 -0.24960186 -0.06059557 0.00000000
|
||
38 -0.00627469 -0.01217412 2.62075250 0.46996548 0.00000000
|
||
39 -0.00110853 0.29812491 -2.18156011 -0.88627811 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.49321483
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.30201241
|
||
42 -0.00053633 -0.00761770 -0.04628080 0.14859573 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.77776358
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.08858580
|
||
45 0.00162647 0.03792410 0.15764357 -0.53237363 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.99937368
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.61195089
|
||
48 -0.00428946 0.01442226 -0.08767601 0.29266571 0.00000000
|
||
49 0.00079925 -0.00022987 -0.02403418 -0.00157610 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00034157
|
||
52 0.00079925 -0.00022987 -0.02403418 -0.00157610 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020915
|
||
54 0.00064837 0.00060149 -0.02069121 -0.00573238 0.00000000
|
||
55 0.00039018 0.00442767 -0.26990448 -0.04897357 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00083397
|
||
58 0.00039018 0.00442767 -0.26990448 -0.04897357 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00051067
|
||
60 0.00153521 -0.00237642 -0.28887468 -0.02853405 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.71923016
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.19695706
|
||
63 -0.00023879 -0.00662175 -0.03032038 0.09939849 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.32164951
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.31987410
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.44040937
|
||
68 -0.00023879 -0.00662175 -0.03032038 0.09939849 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.19586992
|
||
70 -0.00074118 -0.01246017 -0.06325989 0.21218002 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.06019418 0.00000000 0.00000000 0.27580879
|
||
2 0.00000000 -0.11633995 0.00000000 0.00000000 0.00411857
|
||
3 0.00000000 0.90055395 0.00000000 0.00000000 -0.31634347
|
||
4 0.00000000 -0.37127956 0.00000000 0.00000000 0.85667858
|
||
5 0.21272710 0.00000000 -0.66806725 0.05790499 0.00000000
|
||
6 -0.34740348 0.00000000 -0.05790499 -0.66806725 0.00000000
|
||
7 0.00000000 -0.43177345 0.00000000 0.00000000 0.76168767
|
||
8 -0.77259495 0.00000000 2.43552006 -0.21109965 0.00000000
|
||
9 1.26172063 0.00000000 0.21109965 2.43552006 0.00000000
|
||
10 0.00000000 1.55461445 0.00000000 0.00000000 -2.81089577
|
||
11 0.39763118 0.00000000 -1.35962488 0.11784602 0.00000000
|
||
12 -0.64936932 0.00000000 -0.11784602 -1.35962488 0.00000000
|
||
13 0.00000000 -0.80587168 0.00000000 0.00000000 1.88919808
|
||
14 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00004186 0.00000000 -0.00163462 0.00014168 0.00000000
|
||
17 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
|
||
18 0.00006835 0.00000000 -0.00014168 -0.00163462 0.00000000
|
||
19 0.00000000 -0.01413060 0.00000000 0.00000000 0.00128365
|
||
20 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00196324 0.00000000 0.01078773 -0.00093503 0.00000000
|
||
23 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
|
||
24 -0.00320615 0.00000000 0.00093503 0.01078773 0.00000000
|
||
25 0.00000000 -0.04783423 0.00000000 0.00000000 0.04814750
|
||
26 0.31192170 0.00000000 -0.97088822 0.08415211 0.00000000
|
||
27 -0.22780955 0.00000000 -0.03763397 -0.43419441 0.00000000
|
||
28 0.00000000 -0.28254434 0.00000000 0.00000000 0.48625897
|
||
29 0.13949562 0.00000000 -0.43419441 0.03763397 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.13797253 0.00000000 -0.43613391 0.03780208 0.00000000
|
||
32 -0.50939764 0.00000000 -0.08415211 -0.97088822 0.00000000
|
||
33 0.00000000 -0.28254434 0.00000000 0.00000000 0.48625897
|
||
34 -0.22532219 0.00000000 -0.03780208 -0.43613391 0.00000000
|
||
35 0.00000000 -0.61790389 0.00000000 0.00000000 1.10916963
|
||
36 0.00000000 -0.01236862 0.00000000 0.00000000 -0.43048714
|
||
37 0.00000000 -0.05233760 0.00000000 0.00000000 -0.07979058
|
||
38 0.00000000 0.55351156 0.00000000 0.00000000 0.69411587
|
||
39 0.00000000 -0.26516285 0.00000000 0.00000000 -0.90124628
|
||
40 0.30201241 0.00000000 0.43031329 -0.03729757 0.00000000
|
||
41 -0.49321483 0.00000000 0.03729757 0.43031329 0.00000000
|
||
42 0.00000000 0.48120008 0.00000000 0.00000000 0.64833009
|
||
43 -1.08858580 0.00000000 -1.55690978 0.13494576 0.00000000
|
||
44 1.77776358 0.00000000 -0.13494576 -1.55690978 0.00000000
|
||
45 0.00000000 -1.72062194 0.00000000 0.00000000 -2.38629654
|
||
46 0.61195089 0.00000000 0.95095000 -0.08242396 0.00000000
|
||
47 -0.99937368 0.00000000 0.08242396 0.95095000 0.00000000
|
||
48 0.00000000 0.99603283 0.00000000 0.00000000 1.72514768
|
||
49 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00020915 0.00000000 -0.00221161 0.00019169 0.00000000
|
||
52 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
|
||
53 0.00034157 0.00000000 -0.00019169 -0.00221161 0.00000000
|
||
54 0.00000000 -0.01159197 0.00000000 0.00000000 -0.00277445
|
||
55 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00051067 0.00000000 0.01645017 -0.00142582 0.00000000
|
||
58 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
|
||
59 0.00083397 0.00000000 0.00142582 0.01645017 0.00000000
|
||
60 0.00000000 -0.01172376 0.00000000 0.00000000 -0.10492587
|
||
61 0.44040937 0.00000000 0.62162519 -0.05387961 0.00000000
|
||
62 -0.32164951 0.00000000 0.02409569 0.27799924 0.00000000
|
||
63 0.00000000 0.31263706 0.00000000 0.00000000 0.41098017
|
||
64 0.19695706 0.00000000 0.27799924 -0.02409569 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.19586992 0.00000000 0.28073134 -0.02433250 0.00000000
|
||
67 -0.71923016 0.00000000 0.05387961 0.62162519 0.00000000
|
||
68 0.00000000 0.31263706 0.00000000 0.00000000 0.41098017
|
||
69 -0.31987410 0.00000000 0.02433250 0.28073134 0.00000000
|
||
70 0.00000000 0.68817718 0.00000000 0.00000000 0.94554045
|
||
11 12 13 14 15
|
||
1 0.84826043 -2.84559371 -0.27159597 0.00000000 0.00000000
|
||
2 0.19799020 -1.37859804 -0.07229906 0.00000000 0.00000000
|
||
3 -1.36184592 6.81068424 0.74323560 0.00000000 0.00000000
|
||
4 -0.04225622 -0.64251739 -0.12898714 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.33254267 -0.61569724
|
||
6 0.00000000 0.00000000 0.00000000 -0.61569724 0.33254267
|
||
7 0.15276494 0.14921114 1.31891425 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 1.24979130 2.31396792
|
||
9 0.00000000 0.00000000 0.00000000 2.31396792 -1.24979130
|
||
10 -0.59584914 -0.56728926 -4.88735214 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.17791631 -0.32940910
|
||
12 0.00000000 0.00000000 0.00000000 -0.32940910 0.17791631
|
||
13 0.46022464 0.40977841 0.87789618 0.00000000 0.00000000
|
||
14 0.02062449 -0.05992888 -0.03714212 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00618493 0.01145130
|
||
17 0.02062449 -0.05992888 -0.03714212 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.01145130 -0.00618493
|
||
19 0.00854164 -0.05796955 0.05337224 0.00000000 0.00000000
|
||
20 0.19874124 -1.00131107 0.04332626 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.04681429 -0.08667589
|
||
23 0.19874124 -1.00131107 0.04332626 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.08667589 0.04681429
|
||
25 0.26326029 -1.02094924 -0.61864066 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.49603716 -0.91840460
|
||
27 0.00000000 0.00000000 0.00000000 -0.41072302 0.22183456
|
||
28 0.08896037 0.09101187 0.88233794 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.22183456 -0.41072302
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.21742601 -0.40256066
|
||
32 0.00000000 0.00000000 0.00000000 -0.91840460 0.49603716
|
||
33 0.08896037 0.09101187 0.88233794 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.40256066 0.21742601
|
||
35 0.23217375 0.21877110 1.90604755 0.00000000 0.00000000
|
||
36 2.78492203 0.65516339 -0.23037324 0.00000000 0.00000000
|
||
37 1.31898594 0.50561590 -0.05603750 0.00000000 0.00000000
|
||
38 -6.65919635 -2.15557879 0.63983835 0.00000000 0.00000000
|
||
39 0.62474084 0.37926580 -0.04861022 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.99856879 -1.84883360
|
||
41 0.00000000 0.00000000 0.00000000 -1.84883360 0.99856879
|
||
42 0.09125500 0.18488835 -1.48523901 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 3.79191613 7.02067000
|
||
44 0.00000000 0.00000000 0.00000000 7.02067000 -3.79191613
|
||
45 -0.33276079 -0.72222768 5.54682429 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.71383102 -1.32164633
|
||
47 0.00000000 0.00000000 0.00000000 -1.32164633 0.71383102
|
||
48 0.23254549 0.53236859 -1.07998545 0.00000000 0.00000000
|
||
49 0.05977831 0.01098961 -0.03638566 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00176768 -0.00327283
|
||
52 0.05977831 0.01098961 -0.03638566 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00327283 0.00176768
|
||
54 0.05216917 0.01992199 0.05382329 0.00000000 0.00000000
|
||
55 0.93762734 0.30674154 0.06171860 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.01490879 0.02760337
|
||
58 0.93762734 0.30674154 0.06171860 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.02760337 -0.01490879
|
||
60 0.98810885 0.26753888 -0.61461998 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.47646681 -2.73365388
|
||
62 0.00000000 0.00000000 0.00000000 -1.22252718 0.66029603
|
||
63 0.05865661 0.10843477 -0.99030619 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.66029603 -1.22252718
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.65917499 -1.22045160
|
||
67 0.00000000 0.00000000 0.00000000 -2.73365388 1.47646681
|
||
68 0.05865661 0.10843477 -0.99030619 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.22045160 0.65917499
|
||
70 0.12913912 0.27917208 -2.15355823 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.03686921 -1.68248575 0.05890213 -1.36603847 0.00000000
|
||
6 -1.68248575 -0.03686921 -1.36603847 -0.05890213 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.13977007 6.37825310 -0.22199956 5.14853931 0.00000000
|
||
9 6.37825310 0.13977007 5.14853931 0.22199956 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.02611235 -1.19160832 0.04467621 -1.03611578 0.00000000
|
||
12 -1.19160832 -0.02611235 -1.03611578 -0.04467621 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.06579444
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00013750
|
||
16 -0.00099134 0.04523891 0.00407291 -0.09445755 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.06579444
|
||
18 0.04523891 0.00099134 -0.09445755 -0.00407291 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.45849905
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00095820
|
||
22 0.00652143 -0.29759811 -0.02735761 0.63446844 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.45849905
|
||
24 -0.29759811 -0.00652143 0.63446844 0.02735761 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.05420443 -2.47355928 0.08720176 -2.02235403 0.00000000
|
||
27 -1.10620934 -0.02424096 -0.90442422 -0.03899781 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00345823
|
||
29 0.02424096 -1.10620934 0.03899781 -0.90442422 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000723
|
||
31 0.02454877 -1.12025600 0.03836663 -0.88978596 0.00000000
|
||
32 -2.47355928 -0.05420443 -2.02235403 -0.08720176 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00345823
|
||
34 -1.12025600 -0.02454877 -0.88978596 -0.03836663 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.01742825 0.79531891 -0.00491284 0.11393698 0.00000000
|
||
41 0.79531891 0.01742825 0.11393698 0.00491284 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.06629420 -3.02526258 0.01998817 -0.46355890 0.00000000
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42 0.00000000 0.31191376 0.00000000 0.00000000 0.16075550
|
||
43 0.00000000 0.00000000 -0.09621301 -0.36163938 0.00000000
|
||
44 0.00000000 0.00000000 0.36163938 -0.09621301 0.00000000
|
||
45 0.00000000 -1.00175293 0.00000000 0.00000000 -1.27347286
|
||
46 0.00000000 0.00000000 0.03242138 0.12186344 0.00000000
|
||
47 0.00000000 0.00000000 -0.12186344 0.03242138 0.00000000
|
||
48 0.00000000 0.15270612 0.00000000 0.00000000 0.67067507
|
||
49 -0.43929723 -0.42468317 0.00000000 0.00000000 -0.46401988
|
||
50 -0.00579791 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.21203740 0.79699278 0.00000000
|
||
52 0.43929723 -0.42468317 0.00000000 0.00000000 -0.46401988
|
||
53 0.00000000 0.00000000 -0.79699278 0.21203740 0.00000000
|
||
54 0.00000000 0.89695849 0.00000000 0.00000000 0.87962989
|
||
55 0.22107283 0.21869293 0.00000000 0.00000000 0.56604367
|
||
56 0.00291775 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.11985184 -0.45049152 0.00000000
|
||
58 -0.22107283 0.21869293 0.00000000 0.00000000 0.56604367
|
||
59 0.00000000 0.00000000 0.45049152 -0.11985184 0.00000000
|
||
60 0.00000000 -0.40763072 0.00000000 0.00000000 -0.53554921
|
||
61 0.00000000 0.00000000 0.02753452 0.10349502 0.00000000
|
||
62 0.00000000 0.00000000 -0.04628438 0.01231381 0.00000000
|
||
63 -0.01010219 0.20554762 0.00000000 0.00000000 0.15608924
|
||
64 0.00000000 0.00000000 0.01231381 0.04628438 0.00000000
|
||
65 -0.00013333 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.03571615 0.13424759 0.00000000
|
||
67 0.00000000 0.00000000 -0.10349502 0.02753452 0.00000000
|
||
68 0.01010219 0.20554762 0.00000000 0.00000000 0.15608924
|
||
69 0.00000000 0.00000000 -0.13424759 0.03571615 0.00000000
|
||
70 0.00000000 0.39840041 0.00000000 0.00000000 0.77688939
|
||
61 62 63 64 65
|
||
1 6.85434256 0.00000000 0.00000000 11.21531685 0.00000000
|
||
2 -1.61944049 0.00000000 0.00000000 -2.37772057 0.00000000
|
||
3 -4.42052680 0.00000000 0.00000000 -7.58961685 0.00000000
|
||
4 -1.89814539 0.00000000 0.00000000 -2.82901099 0.00000000
|
||
5 0.00000000 -0.36180596 0.41968199 0.00000000 -0.10531113
|
||
6 0.00000000 -0.41968199 -0.36180596 0.00000000 1.26709560
|
||
7 -0.24602696 0.00000000 0.00000000 0.45214314 0.00000000
|
||
8 0.00000000 2.53485394 -2.94034000 0.00000000 0.68434967
|
||
9 0.00000000 2.94034000 2.53485394 0.00000000 -8.23404343
|
||
10 1.69461350 0.00000000 0.00000000 -2.60955019 0.00000000
|
||
11 0.00000000 -0.16542358 0.19188544 0.00000000 -0.05333144
|
||
12 0.00000000 -0.19188544 -0.16542358 0.00000000 0.64167980
|
||
13 -0.12199401 0.00000000 0.00000000 0.21344333 0.00000000
|
||
14 -0.27910761 0.00000000 0.00000000 -0.50958356 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00463216 -0.00537314 0.00000000 0.00067207
|
||
17 -0.27910761 0.00000000 0.00000000 -0.50958356 0.00000000
|
||
18 0.00000000 0.00537314 0.00463216 0.00000000 -0.00808630
|
||
19 -0.18720089 0.00000000 0.00000000 -0.43133624 0.00000000
|
||
20 0.45404500 0.00000000 0.00000000 0.78709311 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00121101 -0.00140473 0.00000000 -0.00101846
|
||
23 0.45404500 0.00000000 0.00000000 0.78709311 0.00000000
|
||
24 0.00000000 0.00140473 0.00121101 0.00000000 0.01225401
|
||
25 0.39702263 0.00000000 0.00000000 0.68834395 0.00000000
|
||
26 0.00000000 -1.43224586 1.66135402 0.00000000 -0.38204355
|
||
27 0.00000000 -0.74298011 -0.64051982 0.00000000 2.05571526
|
||
28 -0.39170827 0.00000000 0.00000000 0.66108711 0.00000000
|
||
29 0.00000000 -0.64051982 0.74298011 0.00000000 -0.17085507
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.65207097 0.75637903 0.00000000 -0.17040029
|
||
32 0.00000000 -1.66135402 -1.43224586 0.00000000 4.59671906
|
||
33 -0.39170827 0.00000000 0.00000000 0.66108711 0.00000000
|
||
34 0.00000000 -0.75637903 -0.65207097 0.00000000 2.05024343
|
||
35 -0.97695311 0.00000000 0.00000000 1.38232761 0.00000000
|
||
36 12.89250237 0.00000000 0.00000000 -4.96098482 0.00000000
|
||
37 -2.87901929 0.00000000 0.00000000 0.97309037 0.00000000
|
||
38 -8.54354011 0.00000000 0.00000000 3.51069419 0.00000000
|
||
39 -3.40186259 0.00000000 0.00000000 1.14446432 0.00000000
|
||
40 0.00000000 -0.79146852 0.91807521 0.00000000 0.05876304
|
||
41 0.00000000 -0.91807521 -0.79146852 0.00000000 -0.70703242
|
||
42 -0.01548422 0.00000000 0.00000000 0.73877202 0.00000000
|
||
43 0.00000000 5.25482881 -6.09541368 0.00000000 -0.36606412
|
||
44 0.00000000 6.09541368 5.25482881 0.00000000 4.40445576
|
||
45 -0.01058909 0.00000000 0.00000000 -4.53762962 0.00000000
|
||
46 0.00000000 -0.38407797 0.44551672 0.00000000 0.03092673
|
||
47 0.00000000 -0.44551672 -0.38407797 0.00000000 -0.37210813
|
||
48 -0.01451337 0.00000000 0.00000000 0.35221387 0.00000000
|
||
49 -0.54427164 0.00000000 0.00000000 0.23640440 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00679890 0.00788648 0.00000000 0.00020885
|
||
52 -0.54427164 0.00000000 0.00000000 0.23640440 0.00000000
|
||
53 0.00000000 -0.00788648 -0.00679890 0.00000000 -0.00251291
|
||
54 -0.47174705 0.00000000 0.00000000 0.22278668 0.00000000
|
||
55 0.87156547 0.00000000 0.00000000 -0.37013377 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00375150 -0.00435160 0.00000000 -0.00091586
|
||
58 0.87156547 0.00000000 0.00000000 -0.37013377 0.00000000
|
||
59 0.00000000 0.00435160 0.00375150 0.00000000 0.01101956
|
||
60 0.81354978 0.00000000 0.00000000 -0.32481793 0.00000000
|
||
61 0.00000000 -2.94564797 3.41684640 0.00000000 0.20297904
|
||
62 0.00000000 -1.52806017 -1.31733382 0.00000000 -1.09219775
|
||
63 -0.02128015 0.00000000 0.00000000 1.11705066 0.00000000
|
||
64 0.00000000 -1.31733382 1.52806017 0.00000000 0.09077499
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -1.32446802 1.53633558 0.00000000 0.08957294
|
||
67 0.00000000 -3.41684640 -2.94564797 0.00000000 -2.44222842
|
||
68 -0.02128015 0.00000000 0.00000000 1.11705066 0.00000000
|
||
69 0.00000000 -1.53633558 -1.32446802 0.00000000 -1.07773485
|
||
70 0.04401146 0.00000000 0.00000000 2.49235467 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -3.77273881 -4.85270372 53.47740987 55.91829914
|
||
2 0.00000000 0.91057151 1.01186847 -25.96324200 -26.95640905
|
||
3 0.00000000 2.55313807 3.07420619 -31.40138432 -33.27828403
|
||
4 0.00000000 0.98921433 1.41928869 -15.12616616 -15.55847549
|
||
5 -1.26709560 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.10531113 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.86255141 1.42413130 0.06134006 -0.24744251
|
||
8 8.23404343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.68434967 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 5.85232553 -7.78410847 -0.17055584 0.87036928
|
||
11 -0.64167980 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.05333144 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.43900440 0.64586795 0.05069474 -0.16624304
|
||
14 0.00000000 0.10019925 0.17155438 3.46909879 3.59757396
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00808630 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.10019925 0.17155438 3.46909879 3.59757396
|
||
18 0.00067207 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.17876452 0.45953577 3.50270310 3.55694337
|
||
20 0.00000000 -0.22856837 -0.21242443 3.23492668 3.42221044
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01225401 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.22856837 -0.21242443 3.23492668 3.42221044
|
||
24 -0.00101846 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.32780064 -0.50486096 3.17823527 3.47731342
|
||
26 -4.59671906 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.17085507 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.42894352 1.96671900 0.07203969 -0.22734031
|
||
29 -2.05571526 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -2.05024343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.38204355 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.42894352 1.96671900 0.07203969 -0.22734031
|
||
34 -0.17040029 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.34480158 4.08905655 0.03716194 -0.35974139
|
||
36 0.00000000 -1.08611390 4.30717921 54.36282456 -55.05447318
|
||
37 0.00000000 0.35109867 -0.90531425 -26.39057661 26.53777291
|
||
38 0.00000000 0.77063776 -2.73721054 -31.92907582 32.77163347
|
||
39 0.00000000 0.28013928 -1.26813848 -15.37234827 15.31406786
|
||
40 0.70703242 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.05876304 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.03806265 1.21612283 -0.05719838 -0.24849759
|
||
43 -4.40445576 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -0.36606412 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.67095378 -6.36374153 0.15598424 0.87337298
|
||
46 0.37210813 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.03092673 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.50754944 0.54052207 -0.04799286 -0.16707531
|
||
49 0.00000000 -0.00836909 -0.13888267 3.52623213 -3.54177718
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00251291 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.00836909 -0.13888267 3.52623213 -3.54177718
|
||
53 0.00020885 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00361541 -0.43884892 3.55911374 -3.50064034
|
||
55 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01101956 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586
|
||
59 -0.00091586 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.10889715 0.48736563 3.23372092 -3.42626702
|
||
61 2.44222842 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.09077499 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105
|
||
64 1.09219775 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.07773485 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.20297904 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105
|
||
69 0.08957294 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.75123994 3.27974153 -0.03113521 -0.36050355
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49846231
|
||
2 0.05894817
|
||
3 0.24875010
|
||
4 0.34795886
|
||
5 0.44010205
|
||
6 0.44010205
|
||
7 0.51639448
|
||
8 0.60657137
|
||
9 0.60657137
|
||
10 0.85529094
|
||
11 1.14761426
|
||
12 1.24421392
|
||
13 1.63598094
|
||
14 1.82861587
|
||
15 1.82861587
|
||
16 1.90384628
|
||
17 1.90384628
|
||
18 1.92242635
|
||
19 1.92242635
|
||
20 2.04808249
|
||
21 2.04808249
|
||
22 2.04991079
|
||
23 2.13142671
|
||
24 2.13142671
|
||
25 2.20328958
|
||
26 2.37849268
|
||
27 2.37849268
|
||
28 2.98343027
|
||
29 3.05360672
|
||
30 3.15956548
|
||
31 4.38900444
|
||
32 4.40591825
|
||
33 4.40591825
|
||
34 4.52605282
|
||
35 4.52605282
|
||
36 4.76782360
|
||
37 5.99145859
|
||
38 5.99145859
|
||
39 6.03399975
|
||
40 6.04695749
|
||
41 6.04695749
|
||
42 6.05383318
|
||
43 6.05383318
|
||
44 6.08426295
|
||
45 6.08426295
|
||
46 6.09098328
|
||
47 6.09098328
|
||
48 6.17533722
|
||
49 6.17533722
|
||
50 6.45445432
|
||
51 8.04269538
|
||
52 8.04269538
|
||
53 8.10873366
|
||
54 8.10873366
|
||
55 8.17279520
|
||
56 8.17279520
|
||
57 8.18754652
|
||
58 8.35078569
|
||
59 8.35078569
|
||
60 8.92562117
|
||
61 9.62543551
|
||
62 9.69117664
|
||
63 9.69117664
|
||
64 9.70120614
|
||
65 9.76112163
|
||
66 9.76112163
|
||
67 9.84364985
|
||
68 9.96960399
|
||
69 22.39500541
|
||
70 23.09642188
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49846231
|
||
2 0.05894817
|
||
3 0.24875010
|
||
4 0.34795886
|
||
5 0.44010205
|
||
6 0.44010205
|
||
7 0.51639448
|
||
8 0.60657137
|
||
9 0.60657137
|
||
10 0.85529094
|
||
11 1.14761426
|
||
12 1.24421392
|
||
13 1.63598094
|
||
14 1.82861587
|
||
15 1.82861587
|
||
16 1.90384628
|
||
17 1.90384628
|
||
18 1.92242635
|
||
19 1.92242635
|
||
20 2.04808249
|
||
21 2.04808249
|
||
22 2.04991079
|
||
23 2.13142671
|
||
24 2.13142671
|
||
25 2.20328958
|
||
26 2.37849268
|
||
27 2.37849268
|
||
28 2.98343027
|
||
29 3.05360672
|
||
30 3.15956548
|
||
31 4.38900444
|
||
32 4.40591825
|
||
33 4.40591825
|
||
34 4.52605282
|
||
35 4.52605282
|
||
36 4.76782360
|
||
37 5.99145859
|
||
38 5.99145859
|
||
39 6.03399975
|
||
40 6.04695749
|
||
41 6.04695749
|
||
42 6.05383318
|
||
43 6.05383318
|
||
44 6.08426295
|
||
45 6.08426295
|
||
46 6.09098328
|
||
47 6.09098328
|
||
48 6.17533722
|
||
49 6.17533722
|
||
50 6.45445432
|
||
51 8.04269538
|
||
52 8.04269538
|
||
53 8.10873366
|
||
54 8.10873366
|
||
55 8.17279520
|
||
56 8.17279520
|
||
57 8.18754652
|
||
58 8.35078569
|
||
59 8.35078569
|
||
60 8.92562117
|
||
61 9.62543551
|
||
62 9.69117664
|
||
63 9.69117664
|
||
64 9.70120614
|
||
65 9.76112163
|
||
66 9.76112163
|
||
67 9.84364985
|
||
68 9.96960399
|
||
69 22.39500541
|
||
70 23.09642188
|
||
|
||
Total CPU time for UHF = 2.341 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.728 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 | 0.564314 | 15.355769 |
|
||
| 2 | 0.583869 | 15.887881 |
|
||
| 3 | 0.775716 | 21.108304 |
|
||
| 4 | 0.796366 | 21.670218 |
|
||
| 5 | 0.850941 | 23.155272 |
|
||
| 6 | 0.867773 | 23.613293 |
|
||
| 7 | 0.960520 | 26.137083 |
|
||
| 8 | 0.960520 | 26.137083 |
|
||
| 9 | 1.001391 | 27.249241 |
|
||
| 10 | 1.001391 | 27.249241 |
|
||
| 11 | 1.041614 | 28.343755 |
|
||
| 12 | 1.074267 | 29.232294 |
|
||
| 13 | 1.123782 | 30.579663 |
|
||
| 14 | 1.123782 | 30.579663 |
|
||
| 15 | 1.135969 | 30.911304 |
|
||
| 16 | 1.135969 | 30.911304 |
|
||
| 17 | 1.374138 | 37.392196 |
|
||
| 18 | 1.385054 | 37.689229 |
|
||
| 19 | 1.699774 | 46.253199 |
|
||
| 20 | 1.720355 | 46.813239 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.563850 -13.563850| 0.142302 0.142302| 0.953653 0.953653| -13.428144 -13.428144|
|
||
| 2| 1.604061 1.604061| -0.900887 -0.900887| 0.975251 0.975251| 0.725471 0.725471|
|
||
| 3| 6.768835 6.768835| -0.198886 -0.198886| 0.991916 0.991916| 6.571557 6.571557|
|
||
| 4| 9.468443 9.468443| -1.008598 -1.008598| 0.965675 0.965675| 8.494466 8.494466|
|
||
| 5| 11.975787 11.975787| -0.489940 -0.489940| 0.982996 0.982996| 11.494178 11.494178|
|
||
| 6| 11.975787 11.975787| -0.489940 -0.489940| 0.982996 0.982996| 11.494178 11.494178|
|
||
| 7| 14.051809 14.051809| -0.862354 -0.862354| 0.932734 0.932734| 13.247462 13.247462|
|
||
| 8| 16.505648 16.505648| -0.690052 -0.690052| 0.969153 0.969153| 15.836881 15.836881|
|
||
| 9| 16.505648 16.505648| -0.690052 -0.690052| 0.969153 0.969153| 15.836881 15.836881|
|
||
| 10| 23.273652 23.273652| -0.845397 -0.845397| 0.858873 0.858873| 22.547562 22.547562|
|
||
| 11| 31.228175 31.228175| -0.598577 -0.598577| 0.541105 0.541105| 30.904282 30.904282|
|
||
| 12| 33.856785 33.856785| -0.608893 -0.608893| 0.497442 0.497442| 33.553896 33.553896|
|
||
| 13| 44.517309 44.517309| 0.294151 0.294151| 0.252522 0.252522| 44.591588 44.591588|
|
||
| 14| 49.759172 49.759172| -0.813426 -0.813426| 0.555481 0.555481| 49.307329 49.307329|
|
||
| 15| 49.759172 49.759172| -0.813426 -0.813426| 0.555481 0.555481| 49.307329 49.307329|
|
||
| 16| 51.806296 51.806296| -0.833965 -0.833965| 0.835899 0.835899| 51.109186 51.109186|
|
||
| 17| 51.806296 51.806296| -0.833965 -0.833965| 0.835899 0.835899| 51.109186 51.109186|
|
||
| 18| 52.311886 52.311886| -0.915799 -0.915799| 0.769984 0.769984| 51.606735 51.606735|
|
||
| 19| 52.311886 52.311886| -0.915799 -0.915799| 0.769984 0.769984| 51.606735 51.606735|
|
||
| 20| 55.731163 55.731163| -0.665168 -0.665168| 0.939055 0.939055| 55.106534 55.106534|
|
||
| 21| 55.731163 55.731163| -0.665168 -0.665168| 0.939055 0.939055| 55.106534 55.106534|
|
||
| 22| 55.780914 55.780914| -1.399118 -1.399118| 0.623211 0.623211| 54.908968 54.908968|
|
||
| 23| 57.999075 57.999075| -0.838088 -0.838088| 0.934922 0.934922| 57.215528 57.215528|
|
||
| 24| 57.999075 57.999075| -0.838088 -0.838088| 0.934922 0.934922| 57.215528 57.215528|
|
||
| 25| 59.954563 59.954563| -1.564075 -1.564075| 0.362520 0.362520| 59.387556 59.387556|
|
||
| 26| 64.722082 64.722082| -1.860722 -1.860722| 0.466268 0.466268| 63.854488 63.854488|
|
||
| 27| 64.722082 64.722082| -1.860722 -1.860722| 0.466268 0.466268| 63.854488 63.854488|
|
||
| 28| 81.183273 81.183273| -0.661811 -0.661811| 0.072110 0.072110| 81.135550 81.135550|
|
||
| 29| 83.092871 83.092871| 1.134528 1.134528| 0.159038 0.159038| 83.273304 83.273304|
|
||
| 30| 85.976156 85.976156| 0.302866 0.302866| 0.489750 0.489750| 86.124484 86.124484|
|
||
| 31| 119.430894 119.430894| -1.154681 -1.154681| 0.374068 0.374068| 118.998965 118.998965|
|
||
| 32| 119.891142 119.891142| -0.760867 -0.760867| 0.807140 0.807140| 119.277016 119.277016|
|
||
| 33| 119.891142 119.891142| -0.760867 -0.760867| 0.807140 0.807140| 119.277016 119.277016|
|
||
| 34| 123.160170 123.160170| -1.023565 -1.023565| 0.786369 0.786369| 122.355271 122.355271|
|
||
| 35| 123.160170 123.160170| -1.023565 -1.023565| 0.786369 0.786369| 122.355271 122.355271|
|
||
| 36| 129.739088 129.739088| -1.103633 -1.103633| 0.349196 0.349196| 129.353704 129.353704|
|
||
| 37| 163.035893 163.035893| -0.782297 -0.782297| 0.941326 0.941326| 162.299496 162.299496|
|
||
| 38| 163.035893 163.035893| -0.782297 -0.782297| 0.941326 0.941326| 162.299496 162.299496|
|
||
| 39| 164.193496 164.193496| -0.458336 -0.458336| 0.914378 0.914378| 163.774404 163.774404|
|
||
| 40| 164.546095 164.546095| -0.993215 -0.993215| 0.946102 0.946102| 163.606411 163.606411|
|
||
| 41| 164.546095 164.546095| -0.993215 -0.993215| 0.946102 0.946102| 163.606411 163.606411|
|
||
| 42| 164.733192 164.733192| -1.028971 -1.028971| 0.946592 0.946592| 163.759176 163.759176|
|
||
| 43| 164.733192 164.733192| -1.028971 -1.028971| 0.946592 0.946592| 163.759176 163.759176|
|
||
| 44| 165.561228 165.561228| -1.065602 -1.065602| 0.944630 0.944630| 164.554628 164.554628|
|
||
| 45| 165.561228 165.561228| -1.065602 -1.065602| 0.944630 0.944630| 164.554628 164.554628|
|
||
| 46| 165.744097 165.744097| -1.065512 -1.065512| 0.941448 0.941448| 164.740974 164.740974|
|
||
| 47| 165.744097 165.744097| -1.065512 -1.065512| 0.941448 0.941448| 164.740974 164.740974|
|
||
| 48| 168.039485 168.039485| -1.183293 -1.183293| 0.859221 0.859221| 167.022775 167.022775|
|
||
| 49| 168.039485 168.039485| -1.183293 -1.183293| 0.859221 0.859221| 167.022775 167.022775|
|
||
| 50| 175.634648 175.634648| -1.734302 -1.734302| 0.765005 0.765005| 174.307898 174.307898|
|
||
| 51| 218.852889 218.852889| -1.912925 -1.912925| 0.642706 0.642706| 217.623441 217.623441|
|
||
| 52| 218.852889 218.852889| -1.912925 -1.912925| 0.642706 0.642706| 217.623441 217.623441|
|
||
| 53| 220.649882 220.649882| -2.473819 -2.473819| 0.848418 0.848418| 218.551049 218.551049|
|
||
| 54| 220.649882 220.649882| -2.473819 -2.473819| 0.848418 0.848418| 218.551049 218.551049|
|
||
| 55| 222.393085 222.393085| -2.771069 -2.771069| 0.740312 0.740312| 220.341630 220.341630|
|
||
| 56| 222.393085 222.393085| -2.771069 -2.771069| 0.740312 0.740312| 220.341630 220.341630|
|
||
| 57| 222.794489 222.794489| -2.898168 -2.898168| 0.213160 0.213160| 222.176715 222.176715|
|
||
| 58| 227.236453 227.236453| -4.503254 -4.503254| 0.228876 0.228876| 226.205767 226.205767|
|
||
| 59| 227.236453 227.236453| -4.503254 -4.503254| 0.228876 0.228876| 226.205767 226.205767|
|
||
| 60| 242.878523 242.878523| -5.072423 -5.072423| 0.209038 0.209038| 241.818193 241.818193|
|
||
| 61| 261.921441 261.921441| -3.046018 -3.046018| 0.676769 0.676769| 259.859992 259.859992|
|
||
| 62| 263.710349 263.710349| -1.846046 -1.846046| 0.589108 0.589108| 262.622828 262.622828|
|
||
| 63| 263.710349 263.710349| -1.846046 -1.846046| 0.589108 0.589108| 262.622828 262.622828|
|
||
| 64| 263.983265 263.983265| -2.799093 -2.799093| 0.608470 0.608470| 262.280101 262.280101|
|
||
| 65| 265.613649 265.613649| -2.086522 -2.086522| 0.854746 0.854746| 263.830203 263.830203|
|
||
| 66| 265.613649 265.613649| -2.086522 -2.086522| 0.854746 0.854746| 263.830203 263.830203|
|
||
| 67| 267.859356 267.859356| -2.019265 -2.019265| 0.790799 0.790799| 266.262523 266.262523|
|
||
| 68| 271.286743 271.286743| -1.950594 -1.950594| 0.365244 0.365244| 270.574299 270.574299|
|
||
| 69| 609.399137 609.399137| -0.932537 -0.932537| 0.970657 0.970657| 608.493964 608.493964|
|
||
| 70| 628.485651 628.485651| -1.987017 -1.987017| 0.504299 0.504299| 627.483600 627.483600|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.428144 eV
|
||
UG0W0 LUMO energy: 0.725471 eV
|
||
UG0W0 HOMO-LUMO gap : 14.153615 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.036007 au
|
||
RPA@UG0W0 correlation energy: -0.031039 au
|
||
GM@UG0W0 total energy : -1.063711 au
|
||
GM@UG0W0 correlation energy: -0.058743 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.266505 | 7.251958 |
|
||
| 2 | 0.294198 | 8.005535 |
|
||
| 3 | 0.465885 | 12.677386 |
|
||
| 4 | 0.487337 | 13.261108 |
|
||
| 5 | 0.567420 | 15.440296 |
|
||
| 6 | 0.567420 | 15.440296 |
|
||
| 7 | 0.583848 | 15.887312 |
|
||
| 8 | 0.590480 | 16.067774 |
|
||
| 9 | 0.611886 | 16.650258 |
|
||
| 10 | 0.611886 | 16.650258 |
|
||
| 11 | 0.655276 | 17.830960 |
|
||
| 12 | 0.689749 | 18.769017 |
|
||
| 13 | 0.801499 | 21.809888 |
|
||
| 14 | 0.801499 | 21.809888 |
|
||
| 15 | 0.814364 | 22.159967 |
|
||
| 16 | 0.814364 | 22.159967 |
|
||
| 17 | 1.030373 | 28.037888 |
|
||
| 18 | 1.043951 | 28.407348 |
|
||
| 19 | 1.274684 | 34.685922 |
|
||
| 20 | 1.282391 | 34.895629 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.133891 1.285709 0.252169
|
||
3 0.000000 0.000000 -0.454666 0.206721 0.064206
|
||
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
8 -0.000000 -0.000000 0.237630 0.056468 0.022229
|
||
9 -1.275669 -0.389762 -0.000000 1.779246 0.725797
|
||
10 -0.389762 1.275669 0.000000 1.779246 0.725797
|
||
11 0.000000 0.000000 -0.773909 0.598935 0.261645
|
||
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 -0.162628 0.072661 -0.000000 0.031728 0.016953
|
||
14 0.072661 0.162628 -0.000000 0.031728 0.016953
|
||
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 0.214144 0.045857 0.031915
|
||
19 0.000000 -0.000000 -0.052762 0.002784 0.002366
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 7.251958 eV f = 0.0000 <S**2> = 0.3014
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.694597
|
||
1A -> 4A = -0.121332
|
||
1B -> 2B = -0.694597
|
||
1B -> 4B = -0.121332
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.005535 eV f = 0.2522 <S**2> = 0.1333
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.695114
|
||
1B -> 2B = -0.695114
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.677386 eV f = 0.0642 <S**2> = 1.1735
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.692899
|
||
1B -> 3B = 0.692899
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.261108 eV f = 0.0000 <S**2> = 0.9853
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.700377
|
||
1B -> 3B = -0.700377
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.440296 eV f = 0.0000 <S**2> = 1.2436
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.693838
|
||
1A -> 8A = 0.130550
|
||
1B -> 5B = 0.644563
|
||
1B -> 6B = -0.258104
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.440296 eV f = 0.0000 <S**2> = 1.2436
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.693838
|
||
1A -> 9A = -0.130550
|
||
1B -> 5B = -0.258104
|
||
1B -> 6B = -0.644563
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.887312 eV f = 0.0000 <S**2> = 0.9582
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.120196
|
||
1A -> 4A = 0.690053
|
||
1B -> 2B = -0.120196
|
||
1B -> 4B = 0.690053
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.067774 eV f = 0.0222 <S**2> = 0.7867
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.685205
|
||
1A -> 7A = -0.116400
|
||
1B -> 4B = 0.685205
|
||
1B -> 7B = 0.116400
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.650258 eV f = 0.7258 <S**2> = 0.7862
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.566892
|
||
1A -> 6A = 0.384974
|
||
1A -> 8A = 0.151230
|
||
1B -> 5B = -0.663453
|
||
1B -> 6B = -0.171467
|
||
1B -> 8B = -0.169725
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.650258 eV f = 0.7258 <S**2> = 0.7862
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.384974
|
||
1A -> 6A = 0.566892
|
||
1A -> 9A = 0.151230
|
||
1B -> 5B = 0.171467
|
||
1B -> 6B = -0.663453
|
||
1B -> 9B = 0.169725
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.830960 eV f = 0.2616 <S**2> = 1.2244
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.129757
|
||
1A -> 7A = 0.682610
|
||
1B -> 4B = 0.129757
|
||
1B -> 7B = -0.682610
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.769017 eV f = 0.0000 <S**2> = 0.6786
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.697231
|
||
1B -> 7B = 0.697231
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.809888 eV f = 0.0170 <S**2> = 1.2127
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.168205
|
||
1A -> 8A = 0.229302
|
||
1A -> 9A = 0.645287
|
||
1B -> 6B = 0.143445
|
||
1B -> 8B = -0.598790
|
||
1B -> 9B = 0.332302
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.809888 eV f = 0.0170 <S**2> = 1.2127
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.168205
|
||
1A -> 8A = -0.645287
|
||
1A -> 9A = 0.229302
|
||
1B -> 5B = -0.143445
|
||
1B -> 8B = 0.332302
|
||
1B -> 9B = 0.598790
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.159967 eV f = 0.0000 <S**2> = 0.7572
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.103395
|
||
1A -> 8A = 0.473848
|
||
1A -> 9A = 0.507548
|
||
1B -> 5B = -0.111515
|
||
1B -> 8B = 0.691097
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.159967 eV f = 0.0000 <S**2> = 0.7572
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.103395
|
||
1A -> 8A = -0.507548
|
||
1A -> 9A = 0.473848
|
||
1B -> 6B = -0.111515
|
||
1B -> 9B = -0.691097
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.037888 eV f = 0.0000 <S**2> = 1.2982
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.695777
|
||
1B -> 10B = -0.695777
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 28.407348 eV f = 0.0319 <S**2> = 0.7023
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.697112
|
||
1B -> 10B = 0.697112
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.685922 eV f = 0.0024 <S**2> = 1.1010
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.700602
|
||
1B -> 11B = -0.700602
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.895629 eV f = 0.0000 <S**2> = 0.9671
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.690813
|
||
1A -> 12A = -0.137846
|
||
1B -> 11B = -0.690813
|
||
1B -> 12B = -0.137846
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.120029
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0049683299
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.472 seconds
|
||
|
||
Total CPU time for QuAcK = 19.730 seconds
|
||
|