2688 lines
196 KiB
Plaintext
2688 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000108 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.514636 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 3.8739385572
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------------------
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Nuclear repulsion energy = 0.2581352247
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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
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
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|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.151 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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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 | -0.9762652548 | -0.6514185359 | 1.000000 |
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||
| 2 | -0.9891032739 | -0.6438534870 | 0.022521 |
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||
| 3 | -0.9906492108 | -0.6404398087 | 0.008441 |
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||
| 4 | -0.9908512234 | -0.6391094457 | 0.003211 |
|
||
| 5 | -0.9908796233 | -0.6386032668 | 0.001243 |
|
||
| 6 | -0.9908838898 | -0.6384112286 | 0.000490 |
|
||
| 7 | -0.9908845715 | -0.6383383052 | 0.000197 |
|
||
| 8 | -0.9908846866 | -0.6383105738 | 0.000080 |
|
||
| 9 | -0.9908847070 | -0.6383000139 | 0.000033 |
|
||
| 10 | -0.9908847107 | -0.6382959879 | 0.000014 |
|
||
| 11 | -0.9908847114 | -0.6382944516 | 0.000006 |
|
||
| 12 | -0.9908847116 | -0.6382938647 | 0.000003 |
|
||
| 13 | -0.9908847116 | -0.6382936404 | 0.000001 |
|
||
| 14 | -0.9908847116 | -0.6382935546 | 0.000000 |
|
||
| 15 | -0.9908847116 | -0.6382935218 | 0.000000 |
|
||
| 16 | -0.9908847116 | -0.6382935092 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.4951115841 au
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||
One-electron a energy: -1.4951115841 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0404031698 au
|
||
Kinetic a energy: 1.0404031698 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.5355147539 au
|
||
Potential a energy: -2.5355147539 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2460916478 au
|
||
Two-electron aa energy: 0.2460916478 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8843851570 au
|
||
Hartree aa energy: 0.8843851570 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6382935092 au
|
||
Exchange a energy: -0.6382935092 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2490199363 au
|
||
Nuclear repulsion: 0.2581352247 au
|
||
UHF energy: -0.9908847116 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.215376 eV
|
||
UHF LUMO a energy: 6.527710 eV
|
||
UHF HOMOa-LUMOa gap: 18.743086 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.430927 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.
|
||
-0.000000 -0.000000 0.000002 0.000002
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69201559 -0.75592373 0.09691661 -0.04312610 0.00000000
|
||
2 -0.00530592 0.00194737 0.16480402 -0.19130673 0.00000000
|
||
3 -0.00800699 -0.00533038 -1.88331086 1.88500147 0.00000000
|
||
4 -0.03990516 -0.04593905 1.24654214 -1.94936687 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49023303
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.02990334
|
||
7 -0.00189168 -0.00002213 -0.08019673 -0.04050106 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.76773858
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.10782890
|
||
10 0.00999658 0.00423619 0.28480066 0.15465893 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.98307061
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.05996556
|
||
13 0.00370303 0.00644978 -0.15167188 -0.06683397 0.00000000
|
||
14 0.00058147 -0.00049946 0.01884422 -0.01572105 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00098868
|
||
17 0.00058147 -0.00049946 0.01884422 -0.01572105 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006031
|
||
19 0.00042312 -0.00041764 0.01457307 -0.01582410 0.00000000
|
||
20 -0.00028298 -0.00089025 0.19320174 -0.19471720 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00856998
|
||
23 -0.00028298 -0.00089025 0.19320174 -0.19471720 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00052275
|
||
25 0.00186861 0.00008953 0.21078237 -0.19583263 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.71525901
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.01951172
|
||
28 -0.00162813 -0.00035988 -0.05472057 -0.02855060 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.31987355
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.31880084
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.04362953
|
||
33 -0.00162813 -0.00035988 -0.05472057 -0.02855060 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01944628
|
||
35 -0.00332952 -0.00080091 -0.11434354 -0.06013303 0.00000000
|
||
36 0.69201646 0.75592316 0.09691704 0.04312585 0.00000000
|
||
37 -0.00530590 -0.00194737 0.16480481 0.19130601 0.00000000
|
||
38 -0.00800683 0.00533071 -1.88331870 -1.88499334 0.00000000
|
||
39 -0.03990556 0.04593869 1.24655033 1.94936156 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.49023298
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.02990334
|
||
42 0.00189166 -0.00002225 0.08019659 -0.04050133 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.76773842
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.10782890
|
||
45 -0.00999652 0.00423658 -0.28480012 0.15465987 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.98307049
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.05996555
|
||
48 -0.00370317 0.00644945 0.15167168 -0.06683448 0.00000000
|
||
49 0.00058147 0.00049945 0.01884428 0.01572097 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00098868
|
||
52 0.00058147 0.00049945 0.01884428 0.01572097 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00006031
|
||
54 0.00042312 0.00041763 0.01457314 0.01582404 0.00000000
|
||
55 -0.00028299 0.00089022 0.19320255 0.19471636 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00856998
|
||
58 -0.00028299 0.00089022 0.19320255 0.19471636 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00052275
|
||
60 0.00186860 -0.00008956 0.21078318 0.19583172 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.71525895
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01951172
|
||
63 0.00162811 -0.00035995 0.05472047 -0.02855079 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.31987352
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.31880081
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.04362952
|
||
68 0.00162811 -0.00035995 0.05472047 -0.02855079 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.01944628
|
||
70 0.00332950 -0.00080107 0.11434333 -0.06013340 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.10126555 0.00000000 0.00000000 -0.34258126
|
||
2 0.00000000 -0.04149023 0.00000000 0.00000000 -0.07540725
|
||
3 0.00000000 0.36815798 0.00000000 0.00000000 0.72457892
|
||
4 0.00000000 -0.21967108 0.00000000 0.00000000 -0.89536980
|
||
5 -0.02990334 0.00000000 -0.52548029 0.03642432 0.00000000
|
||
6 0.49023303 0.00000000 0.03642432 0.52548029 0.00000000
|
||
7 0.00000000 -0.43529399 0.00000000 0.00000000 -0.64590069
|
||
8 0.10782890 0.00000000 1.89793222 -0.13155754 0.00000000
|
||
9 -1.76773858 0.00000000 -0.13155754 -1.89793222 0.00000000
|
||
10 0.00000000 1.54965498 0.00000000 0.00000000 2.36563146
|
||
11 -0.05996556 0.00000000 -1.13249690 0.07850044 0.00000000
|
||
12 0.98307061 0.00000000 0.07850044 1.13249690 0.00000000
|
||
13 0.00000000 -0.88321624 0.00000000 0.00000000 -1.66072498
|
||
14 0.00000000 0.00004902 0.00000000 0.00000000 -0.00701374
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00006031 0.00000000 -0.00211047 0.00014629 0.00000000
|
||
17 0.00000000 0.00004902 0.00000000 0.00000000 -0.00701374
|
||
18 -0.00098868 0.00000000 0.00014629 0.00211047 0.00000000
|
||
19 0.00000000 -0.01004683 0.00000000 0.00000000 -0.00369362
|
||
20 0.00000000 -0.04823329 0.00000000 0.00000000 -0.07877467
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00052275 0.00000000 0.01430344 -0.00099146 0.00000000
|
||
23 0.00000000 -0.04823329 0.00000000 0.00000000 -0.07877467
|
||
24 0.00856998 0.00000000 -0.00099146 -0.01430344 0.00000000
|
||
25 0.00000000 0.00160061 0.00000000 0.00000000 -0.08118369
|
||
26 -0.04362953 0.00000000 -0.76133499 0.05277289 0.00000000
|
||
27 0.31987355 0.00000000 0.02360075 0.34047936 0.00000000
|
||
28 0.00000000 -0.28559017 0.00000000 0.00000000 -0.40983850
|
||
29 -0.01951172 0.00000000 -0.34047936 0.02360075 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.01944628 0.00000000 -0.34139114 0.02366395 0.00000000
|
||
32 0.71525901 0.00000000 0.05277289 0.76133499 0.00000000
|
||
33 0.00000000 -0.28559017 0.00000000 0.00000000 -0.40983850
|
||
34 0.31880084 0.00000000 0.02366395 0.34139114 0.00000000
|
||
35 0.00000000 -0.62468474 0.00000000 0.00000000 -0.93625758
|
||
36 0.00000000 0.10126575 0.00000000 0.00000000 0.34258148
|
||
37 0.00000000 -0.04149031 0.00000000 0.00000000 0.07540739
|
||
38 0.00000000 0.36815843 0.00000000 0.00000000 -0.72457974
|
||
39 0.00000000 -0.21967135 0.00000000 0.00000000 0.89536993
|
||
40 -0.02990334 0.00000000 0.52548036 -0.03642433 0.00000000
|
||
41 0.49023298 0.00000000 -0.03642433 -0.52548036 0.00000000
|
||
42 0.00000000 0.43529401 0.00000000 0.00000000 -0.64590070
|
||
43 0.10782890 0.00000000 -1.89793249 0.13155756 0.00000000
|
||
44 -1.76773842 0.00000000 0.13155756 1.89793249 0.00000000
|
||
45 0.00000000 -1.54965505 0.00000000 0.00000000 2.36563150
|
||
46 -0.05996555 0.00000000 1.13249703 -0.07850045 0.00000000
|
||
47 0.98307049 0.00000000 -0.07850045 -1.13249703 0.00000000
|
||
48 0.00000000 0.88321625 0.00000000 0.00000000 -1.66072501
|
||
49 0.00000000 0.00004902 0.00000000 0.00000000 0.00701375
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00006031 0.00000000 -0.00211047 0.00014629 0.00000000
|
||
52 0.00000000 0.00004902 0.00000000 0.00000000 0.00701375
|
||
53 0.00098868 0.00000000 0.00014629 0.00211047 0.00000000
|
||
54 0.00000000 -0.01004684 0.00000000 0.00000000 0.00369363
|
||
55 0.00000000 -0.04823334 0.00000000 0.00000000 0.07877478
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00052275 0.00000000 0.01430344 -0.00099146 0.00000000
|
||
58 0.00000000 -0.04823334 0.00000000 0.00000000 0.07877478
|
||
59 -0.00856998 0.00000000 -0.00099146 -0.01430344 0.00000000
|
||
60 0.00000000 0.00160056 0.00000000 0.00000000 0.08118380
|
||
61 -0.04362952 0.00000000 0.76133509 -0.05277289 0.00000000
|
||
62 0.31987352 0.00000000 -0.02360076 -0.34047940 0.00000000
|
||
63 0.00000000 0.28559018 0.00000000 0.00000000 -0.40983850
|
||
64 -0.01951172 0.00000000 0.34047940 -0.02360076 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.01944628 0.00000000 0.34139119 -0.02366396 0.00000000
|
||
67 0.71525895 0.00000000 -0.05277289 -0.76133509 0.00000000
|
||
68 0.00000000 0.28559018 0.00000000 0.00000000 -0.40983850
|
||
69 0.31880081 0.00000000 -0.02366396 -0.34139119 0.00000000
|
||
70 0.00000000 0.62468477 0.00000000 0.00000000 -0.93625759
|
||
11 12 13 14 15
|
||
1 -2.06444720 -1.96824028 -0.46512608 0.00000000 0.00000000
|
||
2 -0.87235287 -1.07589128 -0.05602996 0.00000000 0.00000000
|
||
3 4.61559932 5.11658060 0.95155974 0.00000000 0.00000000
|
||
4 -0.36153373 -0.64953963 -0.07524293 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.48836393 0.07800930
|
||
6 0.00000000 0.00000000 0.00000000 0.07800930 1.48836393
|
||
7 -0.11256865 0.20134424 1.43845255 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.64941769 -0.29610173
|
||
9 0.00000000 0.00000000 0.00000000 -0.29610173 -5.64941769
|
||
10 0.42861295 -0.76921653 -5.33121449 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.00188245 0.05251145
|
||
12 0.00000000 0.00000000 0.00000000 0.05251145 1.00188245
|
||
13 -0.19031791 0.49301416 0.97904916 0.00000000 0.00000000
|
||
14 -0.04382899 -0.04054854 -0.05075802 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.02442120 -0.00127998
|
||
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69 1.63593345 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.26607783 -3.97200930 -0.09152138 -0.28623311
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.50711723 0.54307299 0.06298321 -0.09948209 0.00000000
|
||
2 -0.00110914 0.03474978 0.24116186 0.28124646 0.00000000
|
||
3 0.47364172 -0.68458399 -2.14467923 -2.16070114 0.00000000
|
||
4 -0.45408944 0.99969741 1.16502231 1.75939011 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.53437377
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.02025363
|
||
7 0.00751941 0.01742478 -0.11293574 0.06075731 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.94459061
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.07370312
|
||
10 -0.02962281 -0.06835426 0.40270992 -0.22390725 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 1.01797633
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.03858294
|
||
13 0.00564467 0.03177445 -0.20810823 0.12578407 0.00000000
|
||
14 -0.00589610 0.00704784 0.02052007 0.01636834 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00096055
|
||
17 -0.00589610 0.00704784 0.02052007 0.01636834 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003641
|
||
19 -0.00495293 0.00698569 0.01488007 0.01636411 0.00000000
|
||
20 -0.04466183 0.06975331 0.22528794 0.22812839 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00814749
|
||
23 -0.04466183 0.06975331 0.22528794 0.22812839 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00030880
|
||
25 -0.04984863 0.06931921 0.24957954 0.23068104 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.78162016
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.01324855
|
||
28 0.00579341 0.01239408 -0.07664426 0.04134687 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.34955116
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.34822353
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.02962466
|
||
33 0.00579341 0.01239408 -0.07664426 0.04134687 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01319823
|
||
35 0.01120419 0.02635275 -0.16117168 0.08865163 0.00000000
|
||
36 -0.50711707 -0.54307287 0.06298328 0.09948196 0.00000000
|
||
37 -0.00110915 -0.03474979 0.24116167 -0.28124679 0.00000000
|
||
38 0.47364196 0.68458436 -2.14467735 2.16070343 0.00000000
|
||
39 -0.45408976 -0.99969776 1.16502044 -1.75939112 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.53437391
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.02025363
|
||
42 -0.00751943 0.01742467 0.11293581 0.06075718 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.94459113
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.07370314
|
||
45 0.02962285 -0.06835386 -0.40271018 -0.22390676 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.01797655
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.03858295
|
||
48 -0.00564475 0.03177424 0.20810828 0.12578391 0.00000000
|
||
49 -0.00589610 -0.00704785 0.02052005 -0.01636835 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00096055
|
||
52 -0.00589610 -0.00704785 0.02052005 -0.01636835 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00003641
|
||
54 -0.00495293 -0.00698569 0.01488005 -0.01636412 0.00000000
|
||
55 -0.04466185 -0.06975334 0.22528774 -0.22812864 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00814746
|
||
58 -0.04466185 -0.06975334 0.22528774 -0.22812864 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00030880
|
||
60 -0.04984865 -0.06931926 0.24957935 -0.23068131 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.78162036
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.01324856
|
||
63 -0.00579342 0.01239400 0.07664430 0.04134678 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.34955125
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.34822362
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.02962467
|
||
68 -0.00579342 0.01239400 0.07664430 0.04134678 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.01319824
|
||
70 -0.01120421 0.02635259 0.16117178 0.08865144 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.04249712 0.00000000 0.00000000 0.28468488
|
||
2 0.00000000 -0.10056194 0.00000000 0.00000000 0.01657196
|
||
3 0.00000000 0.70382713 0.00000000 0.00000000 -0.42015319
|
||
4 0.00000000 -0.30048096 0.00000000 0.00000000 0.78729710
|
||
5 0.02025363 0.00000000 0.57494372 -0.03338819 0.00000000
|
||
6 -0.53437377 0.00000000 -0.03338819 -0.57494372 0.00000000
|
||
7 0.00000000 -0.48706694 0.00000000 0.00000000 0.70265513
|
||
8 -0.07370312 0.00000000 -2.09664673 0.12175668 0.00000000
|
||
9 1.94459061 0.00000000 0.12175668 2.09664673 0.00000000
|
||
10 0.00000000 1.75680914 0.00000000 0.00000000 -2.59561432
|
||
11 0.03858294 0.00000000 1.17726896 -0.06836648 0.00000000
|
||
12 -1.01797633 0.00000000 -0.06836648 -1.17726896 0.00000000
|
||
13 0.00000000 -0.92139037 0.00000000 0.00000000 1.73785662
|
||
14 0.00000000 -0.00218302 0.00000000 0.00000000 0.00518965
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00003641 0.00000000 0.00214622 -0.00012464 0.00000000
|
||
17 0.00000000 -0.00218302 0.00000000 0.00000000 0.00518965
|
||
18 0.00096055 0.00000000 -0.00012464 -0.00214622 0.00000000
|
||
19 0.00000000 -0.01337006 0.00000000 0.00000000 0.00139550
|
||
20 0.00000000 -0.08974600 0.00000000 0.00000000 0.04177331
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00030880 0.00000000 -0.01369618 0.00079537 0.00000000
|
||
23 0.00000000 -0.08974600 0.00000000 0.00000000 0.04177331
|
||
24 -0.00814749 0.00000000 0.00079537 0.01369618 0.00000000
|
||
25 0.00000000 -0.03238875 0.00000000 0.00000000 0.05001350
|
||
26 0.02962466 0.00000000 0.83513386 -0.04849798 0.00000000
|
||
27 -0.34955116 0.00000000 -0.02168895 -0.37348322 0.00000000
|
||
28 0.00000000 -0.32044259 0.00000000 0.00000000 0.44655742
|
||
29 0.01324855 0.00000000 0.37348322 -0.02168895 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.01319823 0.00000000 0.37456093 -0.02175154 0.00000000
|
||
32 -0.78162016 0.00000000 -0.04849798 -0.83513386 0.00000000
|
||
33 0.00000000 -0.32044259 0.00000000 0.00000000 0.44655742
|
||
34 -0.34822353 0.00000000 -0.02175154 -0.37456093 0.00000000
|
||
35 0.00000000 -0.70171298 0.00000000 0.00000000 1.02095936
|
||
36 0.00000000 0.04249690 0.00000000 0.00000000 -0.28468502
|
||
37 0.00000000 -0.10056197 0.00000000 0.00000000 -0.01657195
|
||
38 0.00000000 0.70382730 0.00000000 0.00000000 0.42015304
|
||
39 0.00000000 -0.30048114 0.00000000 0.00000000 -0.78729697
|
||
40 0.02025363 0.00000000 -0.57494367 0.03338819 0.00000000
|
||
41 -0.53437391 0.00000000 0.03338819 0.57494367 0.00000000
|
||
42 0.00000000 0.48706712 0.00000000 0.00000000 0.70265510
|
||
43 -0.07370314 0.00000000 2.09664660 -0.12175667 0.00000000
|
||
44 1.94459113 0.00000000 -0.12175667 -2.09664660 0.00000000
|
||
45 0.00000000 -1.75680981 0.00000000 0.00000000 -2.59561424
|
||
46 0.03858295 0.00000000 -1.17726884 0.06836647 0.00000000
|
||
47 -1.01797655 0.00000000 0.06836647 1.17726884 0.00000000
|
||
48 0.00000000 0.92139074 0.00000000 0.00000000 1.73785651
|
||
49 0.00000000 -0.00218302 0.00000000 0.00000000 -0.00518965
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00003641 0.00000000 0.00214623 -0.00012464 0.00000000
|
||
52 0.00000000 -0.00218302 0.00000000 0.00000000 -0.00518965
|
||
53 -0.00096055 0.00000000 -0.00012464 -0.00214623 0.00000000
|
||
54 0.00000000 -0.01337006 0.00000000 0.00000000 -0.00139550
|
||
55 0.00000000 -0.08974602 0.00000000 0.00000000 -0.04177332
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00030880 0.00000000 -0.01369621 0.00079537 0.00000000
|
||
58 0.00000000 -0.08974602 0.00000000 0.00000000 -0.04177332
|
||
59 0.00814746 0.00000000 0.00079537 0.01369621 0.00000000
|
||
60 0.00000000 -0.03238874 0.00000000 0.00000000 -0.05001345
|
||
61 0.02962467 0.00000000 -0.83513380 0.04849797 0.00000000
|
||
62 -0.34955125 0.00000000 0.02168895 0.37348319 0.00000000
|
||
63 0.00000000 0.32044271 0.00000000 0.00000000 0.44655740
|
||
64 0.01324856 0.00000000 -0.37348319 0.02168895 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01319824 0.00000000 -0.37456091 0.02175154 0.00000000
|
||
67 -0.78162036 0.00000000 0.04849797 0.83513380 0.00000000
|
||
68 0.00000000 0.32044271 0.00000000 0.00000000 0.44655740
|
||
69 -0.34822362 0.00000000 0.02175154 0.37456091 0.00000000
|
||
70 0.00000000 0.70171324 0.00000000 0.00000000 1.02095931
|
||
11 12 13 14 15
|
||
1 2.13794820 -2.04585455 -0.44359197 0.00000000 0.00000000
|
||
2 0.85283821 -1.06620289 -0.04601182 0.00000000 0.00000000
|
||
3 -4.55656578 5.09924382 0.91598804 0.00000000 0.00000000
|
||
4 0.27184990 -0.57839329 -0.07303292 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.49955477 -0.09352165
|
||
6 0.00000000 0.00000000 0.00000000 0.09352165 -1.49955477
|
||
7 0.08692252 0.18579678 1.43588777 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.66069085 0.35303623
|
||
9 0.00000000 0.00000000 0.00000000 -0.35303623 5.66069085
|
||
10 -0.33558152 -0.71442657 -5.30226793 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.96962565 -0.06047194
|
||
12 0.00000000 0.00000000 0.00000000 0.06047194 -0.96962565
|
||
13 0.15358576 0.44487748 0.94855548 0.00000000 0.00000000
|
||
14 0.04665174 -0.04251232 -0.05148133 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.02754015 0.00171758
|
||
17 0.04665174 -0.04251232 -0.05148133 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00171758 0.02754015
|
||
19 0.04000510 -0.04319104 0.06557222 0.00000000 0.00000000
|
||
20 0.67642169 -0.75052261 0.06783917 0.00000000 0.00000000
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 -0.18838150 -0.01174865
|
||
23 0.67642169 -0.75052261 0.06783917 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01174865 -0.18838150
|
||
25 0.70172701 -0.76863676 -0.70237608 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.21761857 -0.13830462
|
||
27 0.00000000 0.00000000 0.00000000 0.06185171 -0.99174917
|
||
28 0.05168992 0.11178755 0.96874079 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.99174917 -0.06185171
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.99176591 -0.06185275
|
||
32 0.00000000 0.00000000 0.00000000 0.13830462 -2.21761857
|
||
33 0.05168992 0.11178755 0.96874079 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.06185275 -0.99176591
|
||
35 0.13060533 0.27336674 2.09392170 0.00000000 0.00000000
|
||
36 2.13794554 2.04585734 -0.44359224 0.00000000 0.00000000
|
||
37 0.85283681 1.06620401 -0.04601191 0.00000000 0.00000000
|
||
38 -4.55655908 -5.09924975 0.91598849 0.00000000 0.00000000
|
||
39 0.27184907 0.57839360 -0.07303302 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -1.49955331 -0.09352156
|
||
41 0.00000000 0.00000000 0.00000000 0.09352156 -1.49955331
|
||
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|
||
43 0.00000000 0.00000000 0.00000000 5.66068527 0.35303588
|
||
44 0.00000000 0.00000000 0.00000000 -0.35303588 5.66068527
|
||
45 0.33558261 -0.71442572 5.30226695 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.96962452 -0.06047187
|
||
47 0.00000000 0.00000000 0.00000000 0.06047187 -0.96962452
|
||
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|
||
49 0.04665169 0.04251238 -0.05148133 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.02754017 -0.00171758
|
||
52 0.04665169 0.04251238 -0.05148133 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00171758 -0.02754017
|
||
54 0.04000504 0.04319110 0.06557222 0.00000000 0.00000000
|
||
55 0.67642075 0.75052354 0.06783909 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.18838173 0.01174867
|
||
58 0.67642075 0.75052354 0.06783909 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01174867 0.18838173
|
||
60 0.70172606 0.76863769 -0.70237609 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.21761642 -0.13830449
|
||
62 0.00000000 0.00000000 0.00000000 0.06185165 -0.99174821
|
||
63 -0.05169009 0.11178742 -0.96874062 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.99174821 -0.06185165
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.99176494 -0.06185269
|
||
67 0.00000000 0.00000000 0.00000000 0.13830449 -2.21761642
|
||
68 -0.05169009 0.11178742 -0.96874062 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.06185269 -0.99176494
|
||
70 -0.13060573 0.27336642 -2.09392135 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.22055328
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02390348
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.38196764
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49601199
|
||
5 1.56503150 0.36091572 0.48576254 -0.25438278 0.00000000
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6 -0.36091572 1.56503150 -0.25438278 -0.48576254 0.00000000
|
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7 0.00000000 0.00000000 0.00000000 0.00000000 -1.63355545
|
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8 -5.92239479 -1.36577785 -1.82200724 0.95414370 0.00000000
|
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9 1.36577785 -5.92239479 0.95414370 1.82200724 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 6.28226786
|
||
11 1.16911721 0.26961296 0.37606666 -0.19693754 0.00000000
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12 -0.26961296 1.16911721 -0.19693754 -0.37606666 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -1.65619929
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|
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00449879
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18 -0.00406360 0.01762090 -0.04970806 -0.09492118 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05421290
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22 -0.13176989 -0.03038777 -0.63882284 0.33453698 0.00000000
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|
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24 0.03038777 -0.13176989 0.33453698 0.63882284 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04801010
|
||
26 2.30253498 0.53099318 0.72469993 -0.37950885 0.00000000
|
||
27 -0.23746737 1.02972495 -0.16972152 -0.32409566 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -1.05212033
|
||
29 1.02972495 0.23746737 0.32409566 -0.16972152 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.03393370 0.23843796 0.30999583 -0.16233776 0.00000000
|
||
32 -0.53099318 2.30253498 -0.37950885 -0.72469993 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -1.05212033
|
||
34 -0.23843796 1.03393370 -0.16233776 -0.30999583 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -2.40684479
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.22055305
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02390344
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.38196743
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.49601202
|
||
40 -1.56503230 -0.36091590 0.48576447 -0.25438379 0.00000000
|
||
41 0.36091590 -1.56503230 -0.25438379 -0.48576447 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -1.63355597
|
||
43 5.92239774 1.36577853 -1.82201454 0.95414752 0.00000000
|
||
44 -1.36577853 5.92239774 0.95414752 1.82201454 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 6.28226973
|
||
46 -1.16911757 -0.26961304 0.37606806 -0.19693828 0.00000000
|
||
47 0.26961304 -1.16911757 -0.19693828 -0.37606806 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.65619957
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00449878
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01762074 0.00406356 -0.09492121 0.04970807 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00449878
|
||
53 -0.00406356 0.01762074 0.04970807 0.09492121 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00020380
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52 0.13991787 0.73728819 0.00000000 0.00000000 -0.44870722
|
||
53 0.00000000 0.00000000 0.52177705 -0.70769313 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.92694984
|
||
55 0.06852252 0.36107502 0.00000000 0.00000000 0.48614101
|
||
56 0.41693352 -0.07912300 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.37899330 0.27942903 0.00000000
|
||
58 -0.06852252 -0.36107502 0.00000000 0.00000000 0.48614101
|
||
59 0.00000000 0.00000000 -0.27942903 0.37899330 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.52625591
|
||
61 0.00000000 0.00000000 -0.09779228 -0.07210154 0.00000000
|
||
62 0.00000000 0.00000000 0.03224479 -0.04373404 0.00000000
|
||
63 -0.00097507 -0.00513808 0.00000000 0.00000000 0.19525201
|
||
64 0.00000000 0.00000000 -0.04373404 -0.03224479 0.00000000
|
||
65 -0.00593294 0.00112592 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.09175767 -0.06765227 0.00000000
|
||
67 0.00000000 0.00000000 0.07210154 -0.09779228 0.00000000
|
||
68 0.00097507 0.00513808 0.00000000 0.00000000 0.19525201
|
||
69 0.00000000 0.00000000 0.06765227 -0.09175767 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.76614362
|
||
61 62 63 64 65
|
||
1 9.48123359 -0.00000000 0.00000000 9.55785306 0.00000000
|
||
2 -2.18454583 0.00000000 0.00000000 -1.99823382 0.00000000
|
||
3 -6.19975956 0.00000000 -0.00000000 -6.51833078 0.00000000
|
||
4 -2.54853805 0.00000000 0.00000000 -2.40126663 0.00000000
|
||
5 0.00000000 -0.90927802 0.17987647 0.00000000 1.01173904
|
||
6 0.00000000 0.17987647 0.90927802 0.00000000 -0.16094563
|
||
7 -0.41325066 0.00000000 0.00000000 0.38346732 0.00000000
|
||
8 0.00000000 6.15196243 -1.21700213 0.00000000 -6.53004102
|
||
9 0.00000000 -1.21700213 -6.15196243 0.00000000 1.03878722
|
||
10 2.83336586 0.00000000 0.00000000 -2.34664961 -0.00000000
|
||
11 0.00000000 -0.43577412 0.08620632 0.00000000 0.52004082
|
||
12 0.00000000 0.08620632 0.43577412 0.00000000 -0.08272716
|
||
13 -0.20198473 0.00000000 0.00000000 0.16551786 0.00000000
|
||
14 -0.39692600 0.00000000 0.00000000 -0.43740572 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00345592 -0.00068366 0.00000000 -0.01147913
|
||
17 -0.39692600 0.00000000 0.00000000 -0.43740572 0.00000000
|
||
18 0.00000000 -0.00068366 -0.00345592 0.00000000 0.00182608
|
||
19 -0.28671754 0.00000000 0.00000000 -0.38621627 0.00000000
|
||
20 0.63691268 0.00000000 0.00000000 0.67478359 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00331471 -0.00065573 0.00000000 0.01729074
|
||
23 0.63691268 0.00000000 0.00000000 0.67478359 0.00000000
|
||
24 0.00000000 -0.00065573 -0.00331471 0.00000000 -0.00275058
|
||
25 0.56832962 0.00000000 0.00000000 0.60422580 0.00000000
|
||
26 0.00000000 -3.46107504 0.68468163 0.00000000 3.63653659
|
||
27 0.00000000 0.30619893 1.54783981 0.00000000 -0.25871026
|
||
28 -0.68024086 0.00000000 0.00000000 0.58525019 0.00000000
|
||
29 0.00000000 -1.54783981 0.30619893 0.00000000 1.62630860
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -1.55289955 0.30719987 0.00000000 1.62619810
|
||
32 0.00000000 0.68468163 3.46107504 0.00000000 -0.57849372
|
||
33 -0.68024086 0.00000000 0.00000000 0.58525019 0.00000000
|
||
34 0.00000000 0.30719987 1.55289955 0.00000000 -0.25869268
|
||
35 -1.61698454 0.00000000 0.00000000 1.28147831 0.00000000
|
||
36 9.48120608 0.00000000 -0.00000000 -9.55786610 0.00000000
|
||
37 -2.18454006 0.00000000 0.00000000 1.99823685 0.00000000
|
||
38 -6.19974087 -0.00000000 0.00000000 6.51833908 0.00000000
|
||
39 -2.54853104 0.00000000 0.00000000 2.40127019 0.00000000
|
||
40 0.00000000 -0.90927427 0.17987573 0.00000000 -1.01174237
|
||
41 0.00000000 0.17987573 0.90927427 0.00000000 0.16094616
|
||
42 0.41325097 0.00000000 0.00000000 0.38346406 0.00000000
|
||
43 0.00000000 6.15193839 -1.21699737 0.00000000 6.53006369
|
||
44 0.00000000 -1.21699737 -6.15193839 0.00000000 -1.03879083
|
||
45 -2.83336816 0.00000000 0.00000000 -2.34662768 0.00000000
|
||
46 0.00000000 -0.43577220 0.08620594 0.00000000 -0.52004242
|
||
47 0.00000000 0.08620594 0.43577220 0.00000000 0.08272742
|
||
48 0.20198484 0.00000000 0.00000000 0.16551624 0.00000000
|
||
49 -0.39692478 0.00000000 0.00000000 0.43740637 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00345589 0.00068366 0.00000000 -0.01147916
|
||
52 -0.39692478 0.00000000 0.00000000 0.43740637 0.00000000
|
||
53 0.00000000 0.00068366 0.00345589 0.00000000 0.00182608
|
||
54 -0.28671628 0.00000000 0.00000000 0.38621646 0.00000000
|
||
55 0.63691078 0.00000000 0.00000000 -0.67478451 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00331476 0.00065574 0.00000000 0.01729074
|
||
58 0.63691078 0.00000000 0.00000000 -0.67478451 0.00000000
|
||
59 0.00000000 0.00065574 0.00331476 0.00000000 -0.00275058
|
||
60 0.56832778 0.00000000 0.00000000 -0.60422637 0.00000000
|
||
61 0.00000000 -3.46106166 0.68467899 0.00000000 -3.63654935
|
||
62 0.00000000 0.30619775 1.54783383 0.00000000 0.25871117
|
||
63 0.68024142 0.00000000 0.00000000 0.58524483 0.00000000
|
||
64 0.00000000 -1.54783383 0.30619775 0.00000000 -1.62631431
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -1.55289357 0.30719869 0.00000000 -1.62620383
|
||
67 0.00000000 0.68467899 3.46106166 0.00000000 0.57849575
|
||
68 0.68024142 0.00000000 0.00000000 0.58524483 0.00000000
|
||
69 0.00000000 0.30719869 1.55289357 0.00000000 0.25869359
|
||
70 1.61698585 0.00000000 0.00000000 1.28146585 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -4.98905147 -3.00154542 53.70374443 55.40801141
|
||
2 0.00000000 1.15040709 0.59669750 -26.06990496 -26.71263660
|
||
3 0.00000000 3.33763844 1.89254999 -31.57113173 -32.96040651
|
||
4 0.00000000 1.32251126 0.93978573 -15.17810597 -15.42158842
|
||
5 0.16094563 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.01173904 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.82793452 1.30820317 0.06345599 -0.17543323
|
||
8 -1.03878722 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.53004102 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 5.58326859 -7.36179407 -0.22537616 0.64808918
|
||
11 0.08272716 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.52004082 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.41779766 0.67147443 0.04858558 -0.14836464
|
||
14 0.00000000 0.16484888 0.11363514 3.48104449 3.56592594
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00182608 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.16484888 0.11363514 3.48104449 3.56592594
|
||
18 -0.01147913 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.23139505 0.30350098 3.51857755 3.54556064
|
||
20 0.00000000 -0.31163481 -0.13203036 3.24998526 3.40359959
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00275058 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.31163481 -0.13203036 3.24998526 3.40359959
|
||
24 0.01729074 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.37818252 -0.28357803 3.21854264 3.39218402
|
||
26 0.57849372 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.62630860 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.38016924 1.83863538 0.08026285 -0.16551106
|
||
29 0.25871026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.25869268 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.63653659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.38016924 1.83863538 0.08026285 -0.16551106
|
||
34 1.62619810 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.16366639 3.92454714 0.09135602 -0.28639663
|
||
36 0.00000000 -4.98907735 3.00154800 53.70373566 -55.40801990
|
||
37 0.00000000 1.15041253 -0.59669806 -26.06990073 26.71264072
|
||
38 0.00000000 3.33765597 -1.89255160 -31.57112651 32.96041150
|
||
39 0.00000000 1.32251786 -0.93978644 -15.17810353 15.42159082
|
||
40 -0.16094616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.01174237 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.82793477 1.30820379 -0.06345601 -0.17543322
|
||
43 1.03879083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.53006369 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -5.58327063 -7.36179840 0.22537624 0.64808917
|
||
46 -0.08272742 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.52004242 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.41779774 0.67147475 -0.04858560 -0.14836463
|
||
49 0.00000000 0.16485001 -0.11363528 3.48104393 -3.56592649
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00182608 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.16485001 -0.11363528 3.48104393 -3.56592649
|
||
53 -0.01147916 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.23139623 -0.30350104 3.51857699 -3.54556119
|
||
55 0.00000000 -0.31163657 0.13203053 3.24998473 -3.40360010
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00275058 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.31163657 0.13203053 3.24998473 -3.40360010
|
||
59 0.01729074 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.37818424 0.28357812 3.21854210 -3.39218453
|
||
61 -0.57849575 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.62631431 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.38016974 1.83863645 -0.08026287 -0.16551106
|
||
64 -0.25871117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.25869359 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.63654935 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.38016974 1.83863645 -0.08026287 -0.16551106
|
||
69 -1.62620383 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.16366757 3.92454960 -0.09135605 -0.28639663
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.55402149
|
||
2 -0.44890680
|
||
3 0.23988892
|
||
4 0.25902200
|
||
5 0.41608063
|
||
6 0.41608063
|
||
7 0.45065376
|
||
8 0.55634247
|
||
9 0.55634247
|
||
10 0.80516991
|
||
11 1.11041919
|
||
12 1.17644255
|
||
13 1.65631071
|
||
14 1.80385886
|
||
15 1.80385886
|
||
16 1.85086501
|
||
17 1.85086501
|
||
18 1.93144180
|
||
19 1.93144180
|
||
20 1.97686966
|
||
21 2.04263221
|
||
22 2.04263221
|
||
23 2.09253556
|
||
24 2.09253556
|
||
25 2.11516778
|
||
26 2.29861426
|
||
27 2.29861426
|
||
28 2.85642502
|
||
29 3.04904624
|
||
30 3.09765757
|
||
31 4.30702353
|
||
32 4.39911671
|
||
33 4.39911671
|
||
34 4.48904706
|
||
35 4.48904706
|
||
36 4.77038157
|
||
37 6.01472660
|
||
38 6.01472660
|
||
39 6.02627780
|
||
40 6.04813518
|
||
41 6.04813518
|
||
42 6.05590361
|
||
43 6.05590361
|
||
44 6.05672891
|
||
45 6.05672891
|
||
46 6.06281681
|
||
47 6.06281681
|
||
48 6.11115076
|
||
49 6.11115076
|
||
50 6.26931932
|
||
51 8.03362236
|
||
52 8.03362236
|
||
53 8.09652368
|
||
54 8.10704787
|
||
55 8.10704787
|
||
56 8.14104157
|
||
57 8.14104157
|
||
58 8.28411069
|
||
59 8.28411069
|
||
60 8.77835583
|
||
61 9.60389013
|
||
62 9.67406531
|
||
63 9.68215926
|
||
64 9.68215926
|
||
65 9.73650480
|
||
66 9.73650480
|
||
67 9.74417274
|
||
68 9.94618702
|
||
69 22.24056793
|
||
70 23.06936927
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01583626
|
||
2 0.10365606
|
||
3 0.33222807
|
||
4 0.37689480
|
||
5 0.48434692
|
||
6 0.48434692
|
||
7 0.54706157
|
||
8 0.62394609
|
||
9 0.62394609
|
||
10 0.86738252
|
||
11 1.21844409
|
||
12 1.26189054
|
||
13 1.70827282
|
||
14 1.87529553
|
||
15 1.87529553
|
||
16 1.91990421
|
||
17 1.91990421
|
||
18 1.97846123
|
||
19 1.97846123
|
||
20 2.05095183
|
||
21 2.08824090
|
||
22 2.08824090
|
||
23 2.13789639
|
||
24 2.13789639
|
||
25 2.17384640
|
||
26 2.34330985
|
||
27 2.34330985
|
||
28 2.89776311
|
||
29 3.12520499
|
||
30 3.17460129
|
||
31 4.35950706
|
||
32 4.44886298
|
||
33 4.44886298
|
||
34 4.53781698
|
||
35 4.53781698
|
||
36 4.81585337
|
||
37 6.04772366
|
||
38 6.04772366
|
||
39 6.05941723
|
||
40 6.08064468
|
||
41 6.08064468
|
||
42 6.08825908
|
||
43 6.08825908
|
||
44 6.08907153
|
||
45 6.08907153
|
||
46 6.09511269
|
||
47 6.09511269
|
||
48 6.14326700
|
||
49 6.14326700
|
||
50 6.30254775
|
||
51 8.07958559
|
||
52 8.07958559
|
||
53 8.14216471
|
||
54 8.15242170
|
||
55 8.15242170
|
||
56 8.18614531
|
||
57 8.18614531
|
||
58 8.32823242
|
||
59 8.32823242
|
||
60 8.81941422
|
||
61 9.66427782
|
||
62 9.72658606
|
||
63 9.72658606
|
||
64 9.73537240
|
||
65 9.78034025
|
||
66 9.78034025
|
||
67 9.79183892
|
||
68 9.98967339
|
||
69 22.25306712
|
||
70 23.08212806
|
||
|
||
Total CPU time for UHF = 1.302 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.328 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 | 0.704652 | 19.174569 |
|
||
| 2 | 0.727518 | 19.796778 |
|
||
| 3 | 0.823152 | 22.399106 |
|
||
| 4 | 0.834167 | 22.698835 |
|
||
| 5 | 0.887176 | 24.141288 |
|
||
| 6 | 0.887176 | 24.141288 |
|
||
| 7 | 0.940961 | 25.604842 |
|
||
| 8 | 0.986520 | 26.844576 |
|
||
| 9 | 0.986520 | 26.844576 |
|
||
| 10 | 1.047519 | 28.504448 |
|
||
| 11 | 1.066333 | 29.016395 |
|
||
| 12 | 1.066333 | 29.016395 |
|
||
| 13 | 1.140559 | 31.036183 |
|
||
| 14 | 1.140559 | 31.036183 |
|
||
| 15 | 1.292521 | 35.171297 |
|
||
| 16 | 1.384376 | 37.670779 |
|
||
| 17 | 1.599332 | 43.520046 |
|
||
| 18 | 1.641738 | 44.673966 |
|
||
| 19 | 1.725720 | 46.959240 |
|
||
| 20 | 1.770870 | 48.187820 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -15.075693 0.430927| 0.143114 -0.894989| 0.959876 0.979456| -14.938321 -0.445676|
|
||
| 2| -12.215376 2.820625| -0.000795 -0.760631| 0.964824 0.982172| -12.216144 2.073555|
|
||
| 3| 6.527710 9.040386| -0.154984 -0.854286| 0.994324 0.973996| 6.373606 8.208314|
|
||
| 4| 7.048348 10.255830| -0.137183 -1.128482| 0.994745 0.965178| 6.911886 9.166643|
|
||
| 5| 11.322131 13.179751| -0.334732 -0.621891| 0.989027 0.978223| 10.991072 12.571403|
|
||
| 6| 11.322131 13.179751| -0.334732 -0.621891| 0.989027 0.978223| 10.991072 12.571403|
|
||
| 7| 12.262913 14.886304| -0.441070 -0.831554| 0.985935 0.970553| 11.828048 14.079236|
|
||
| 8| 15.138850 16.978438| -0.357552 -0.673928| 0.988386 0.971271| 14.785451 16.323871|
|
||
| 9| 15.138850 16.978438| -0.357552 -0.673928| 0.988386 0.971271| 14.785451 16.323871|
|
||
| 10| 21.909789 23.602681| -0.497868 -0.648649| 0.978813 0.686941| 21.422469 23.157097|
|
||
| 11| 30.216045 33.155553| -0.558558 0.932633| 0.518434 0.097197| 29.926470 33.246201|
|
||
| 12| 32.012632 34.337791| -1.306988 -1.163550| 0.251592 0.303450| 31.683805 33.984711|
|
||
| 13| 45.070510 46.484471| -0.358932 -0.305652| 0.437055 0.369959| 44.913637 46.371392|
|
||
| 14| 49.085500 51.029391| -0.757446 -0.913296| 0.936478 0.918585| 48.376168 50.190450|
|
||
| 15| 49.085500 51.029391| -0.757446 -0.913296| 0.936478 0.918585| 48.376168 50.190450|
|
||
| 16| 50.364602 52.243255| -0.556585 -0.920876| 0.279318 0.203092| 50.209138 52.056232|
|
||
| 17| 50.364602 52.243255| -0.556585 -0.920876| 0.279318 0.203092| 50.209138 52.056232|
|
||
| 18| 52.557208 53.836672| -2.347454 -1.274744| 0.146381 0.482222| 52.213585 53.221963|
|
||
| 19| 52.557208 53.836672| -2.347454 -1.274744| 0.146381 0.482222| 52.213585 53.221963|
|
||
| 20| 53.793364 55.809242| -1.428339 -1.628804| 0.741465 0.768567| 52.734301 54.557398|
|
||
| 21| 55.582854 56.823929| -0.538560 -0.636019| 0.949719 0.944383| 55.071373 56.223284|
|
||
| 22| 55.582854 56.823929| -0.538560 -0.636019| 0.949719 0.944383| 55.071373 56.223284|
|
||
| 23| 56.940793 58.175124| -0.595969 -0.699805| 0.949444 0.943765| 56.374954 57.514672|
|
||
| 24| 56.940793 58.175124| -0.595969 -0.699805| 0.949444 0.943765| 56.374954 57.514672|
|
||
| 25| 57.556647 59.153374| -1.857278 -1.271244| 0.199074 0.642463| 57.186911 58.336646|
|
||
| 26| 62.548480 63.764709| -0.643730 -0.985997| 0.703901 0.328454| 62.095357 63.440854|
|
||
| 27| 62.548480 63.764709| -0.643730 -0.985997| 0.703901 0.328454| 62.095357 63.440854|
|
||
| 28| 77.727284 78.852151| -2.112798 -1.059571| 0.311530 0.298040| 77.069084 78.536356|
|
||
| 29| 82.968774 85.041159| 0.832077 0.687087| 0.549771 0.558852| 83.426226 85.425139|
|
||
| 30| 84.291556 86.385301| 0.374994 0.207821| 0.628236 0.598064| 84.527141 86.509591|
|
||
| 31| 117.200080 118.628229| -1.008438 -0.944448| 0.559195 0.599027| 116.636167 118.062480|
|
||
| 32| 119.706063 121.059728| -0.615599 -0.624301| 0.740027 0.752792| 119.250502 120.589759|
|
||
| 33| 119.706063 121.059728| -0.615599 -0.624301| 0.740027 0.752792| 119.250502 120.589759|
|
||
| 34| 122.153192 123.480290| -0.707562 -0.830914| 0.824853 0.742913| 121.569557 122.862993|
|
||
| 35| 122.153192 123.480290| -0.707562 -0.830914| 0.824853 0.742913| 121.569557 122.862993|
|
||
| 36| 129.808694 131.046045| -1.030582 -0.843428| 0.844169 0.585650| 128.938709 130.552092|
|
||
| 37| 163.669047 164.566943| -0.669027 -0.698682| 0.947743 0.934697| 163.034982 163.913888|
|
||
| 38| 163.669047 164.566943| -0.669027 -0.698682| 0.947743 0.934697| 163.034982 163.913888|
|
||
| 39| 163.983371 164.885141| -0.504236 -0.497559| 0.931964 0.877149| 163.513441 164.448708|
|
||
| 40| 164.578141 165.462770| -0.779958 -0.818995| 0.958757 0.956523| 163.830350 164.679382|
|
||
| 41| 164.578141 165.462770| -0.779958 -0.818995| 0.958757 0.956523| 163.830350 164.679382|
|
||
| 42| 164.789531 165.669968| -0.787631 -0.827776| 0.959693 0.957436| 164.033647 164.877426|
|
||
| 43| 164.789531 165.669968| -0.787631 -0.827776| 0.959693 0.957436| 164.033647 164.877426|
|
||
| 44| 164.811989 165.692076| -0.787969 -0.828108| 0.959617 0.957358| 164.055840 164.899280|
|
||
| 45| 164.811989 165.692076| -0.787969 -0.828108| 0.959617 0.957358| 164.055840 164.899280|
|
||
| 46| 164.977649 165.856464| -0.796647 -0.835881| 0.957619 0.955329| 164.214764 165.057922|
|
||
| 47| 164.977649 165.856464| -0.796647 -0.835881| 0.957619 0.955329| 164.214764 165.057922|
|
||
| 48| 166.292882 167.166810| -0.816988 -0.853525| 0.946865 0.946664| 165.519305 166.358808|
|
||
| 49| 166.292882 167.166810| -0.816988 -0.853525| 0.946865 0.946664| 165.519305 166.358808|
|
||
| 50| 170.596868 171.501060| -0.936681 -0.964678| 0.919112 0.914372| 169.735954 170.618985|
|
||
| 51| 218.605999 219.856722| -1.852288 -1.925149| 0.837409 0.844571| 217.054877 218.230797|
|
||
| 52| 218.605999 219.856722| -1.852288 -1.925149| 0.837409 0.844571| 217.054877 218.230797|
|
||
| 53| 220.317631 221.559587| -1.412706 -1.530251| 0.756550 0.778225| 219.248848 220.368707|
|
||
| 54| 220.604009 221.838694| -2.189217 -2.292064| 0.859409 0.847579| 218.722577 219.895990|
|
||
| 55| 220.604009 221.838694| -2.189217 -2.292064| 0.859409 0.847579| 218.722577 219.895990|
|
||
| 56| 221.529025 222.756360| -2.378603 -2.557119| 0.764596 0.628839| 219.710354 221.148344|
|
||
| 57| 221.529025 222.756360| -2.378603 -2.557119| 0.764596 0.628839| 219.710354 221.148344|
|
||
| 58| 225.422134 226.622747| -3.008100 -3.268373| 0.607674 0.512800| 223.594190 224.946726|
|
||
| 59| 225.422134 226.622747| -3.008100 -3.268373| 0.607674 0.512800| 223.594190 224.946726|
|
||
| 60| 238.871229 239.988485| -5.348441 -4.822526| 0.157720 0.202365| 238.027675 239.012575|
|
||
| 61| 261.335162 262.978394| -2.749923 -2.179652| 0.356187 0.397807| 260.355676 262.111314|
|
||
| 62| 263.244726 264.673888| -2.614268 -1.642421| 0.751175 0.777926| 261.280954 263.396206|
|
||
| 63| 263.464973 264.673888| -1.571563 -1.642421| 0.775115 0.777926| 262.246830 263.396206|
|
||
| 64| 263.464973 264.912976| -1.571563 -2.784355| 0.775115 0.809438| 262.246830 262.659214|
|
||
| 65| 264.943791 266.136614| -1.769881 -1.843119| 0.873770 0.890227| 263.397323 264.495821|
|
||
| 66| 264.943791 266.136614| -1.769881 -1.843119| 0.873770 0.890227| 263.397323 264.495821|
|
||
| 67| 265.152446 266.449509| -1.799017 -1.974544| 0.810090 0.821170| 263.695080 264.828072|
|
||
| 68| 270.649534 271.832859| -1.504814 -1.671414| 0.593324 0.655523| 269.756692 270.737209|
|
||
| 69| 605.196679 605.536799| -0.812162 -0.814870| 0.974154 0.973954| 604.405509 604.743154|
|
||
| 70| 627.749512 628.096697| -10.730408 -10.900891| 0.022649 0.021936| 627.506477 627.857574|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.445676 eV
|
||
UG0W0 HOMO-LUMO gap : -0.445676 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.019897 au
|
||
RPA@UG0W0 correlation energy: -0.029012 au
|
||
GM@UG0W0 total energy : -1.046369 au
|
||
GM@UG0W0 correlation energy: -0.055485 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.003112 | -0.084680 |
|
||
| 2 | 0.024932 | 0.678432 |
|
||
| 3 | 0.293721 | 7.992548 |
|
||
| 4 | 0.327927 | 8.923349 |
|
||
| 5 | 0.434242 | 11.816315 |
|
||
| 6 | 0.445824 | 12.131490 |
|
||
| 7 | 0.550462 | 14.978845 |
|
||
| 8 | 0.550462 | 14.978845 |
|
||
| 9 | 0.600030 | 16.327659 |
|
||
| 10 | 0.600030 | 16.327659 |
|
||
| 11 | 0.608880 | 16.568469 |
|
||
| 12 | 0.612797 | 16.675055 |
|
||
| 13 | 0.638894 | 17.385184 |
|
||
| 14 | 0.702753 | 19.122871 |
|
||
| 15 | 0.800034 | 21.770046 |
|
||
| 16 | 0.800034 | 21.770046 |
|
||
| 17 | 0.857377 | 23.330415 |
|
||
| 18 | 0.857377 | 23.330415 |
|
||
| 19 | 0.997495 | 27.143214 |
|
||
| 20 | 1.086690 | 29.570349 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -0.084680 eV f = 0.0000 <S**2> = 0.0084
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.392959
|
||
1A -> 4B = 0.238367
|
||
2A -> 1B = -0.840861
|
||
2A -> 3B = -0.266952
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.678432 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.669960
|
||
1A -> 3B = 0.241437
|
||
2A -> 2B = 0.612888
|
||
2A -> 4B = -0.325907
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.992548 eV f = 0.0000 <S**2> = 0.1605
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.671307
|
||
1A -> 3B = 0.108065
|
||
1A -> 7B = 0.136594
|
||
2A -> 2B = -0.713649
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.923349 eV f = 0.0000 <S**2> = 0.1978
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.778362
|
||
1A -> 4B = 0.275890
|
||
2A -> 1B = 0.508073
|
||
2A -> 3B = -0.146471
|
||
2A -> 7B = 0.184813
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.816315 eV f = 0.0000 <S**2> = 0.9551
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.373377
|
||
1A -> 4B = -0.319346
|
||
2A -> 1B = -0.184462
|
||
2A -> 3B = 0.835712
|
||
2A -> 7B = 0.107995
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.131490 eV f = 0.0000 <S**2> = 0.9815
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.292036
|
||
1A -> 3B = -0.497247
|
||
2A -> 2B = 0.293648
|
||
2A -> 4B = 0.748722
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.978845 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.329856
|
||
2A -> 5B = -0.264626
|
||
2A -> 6B = 0.901785
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.978845 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.329856
|
||
2A -> 5B = -0.901785
|
||
2A -> 6B = -0.264626
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.327659 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.549962
|
||
1A -> 6B = -0.560960
|
||
2A -> 8B = 0.470301
|
||
2A -> 9B = 0.395653
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.327659 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.560960
|
||
1A -> 6B = 0.549962
|
||
2A -> 8B = 0.395653
|
||
2A -> 9B = -0.470301
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.568469 eV f = 0.0000 <S**2> = 0.9415
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.119643
|
||
1A -> 3B = -0.797640
|
||
1A -> 7B = -0.211150
|
||
2A -> 2B = -0.119987
|
||
2A -> 4B = -0.535466
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.675055 eV f = 0.0000 <S**2> = 0.9955
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.301175
|
||
1A -> 4B = -0.397501
|
||
1A -> 10B = -0.133016
|
||
2A -> 3B = -0.172454
|
||
2A -> 7B = -0.833987
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.385184 eV f = 0.0000 <S**2> = 0.8583
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.763460
|
||
1A -> 10B = -0.148338
|
||
2A -> 3B = 0.412563
|
||
2A -> 7B = -0.461784
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.122871 eV f = 0.0000 <S**2> = 0.9336
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.189949
|
||
1A -> 7B = -0.914902
|
||
2A -> 2B = -0.118113
|
||
2A -> 4B = 0.135966
|
||
2A -> 10B = -0.295910
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.770046 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.616611
|
||
2A -> 8B = 0.780041
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.770046 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.616611
|
||
2A -> 9B = 0.780041
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.330415 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.865939
|
||
1A -> 9B = -0.363484
|
||
2A -> 5B = -0.298401
|
||
2A -> 6B = -0.160435
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.330415 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.363484
|
||
1A -> 9B = -0.865939
|
||
2A -> 5B = 0.160435
|
||
2A -> 6B = -0.298401
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.143214 eV f = 0.0000 <S**2> = 0.9990
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.291881
|
||
1A -> 11B = 0.113623
|
||
2A -> 10B = -0.942113
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 29.570349 eV f = 0.0000 <S**2> = 0.9989
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.105650
|
||
1A -> 10B = -0.957541
|
||
2A -> 7B = 0.179927
|
||
2A -> 11B = 0.176930
|
||
|
||
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 = -0.9908847116
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.509 seconds
|
||
|
||
Total CPU time for QuAcK = 18.291 seconds
|
||
|