2677 lines
195 KiB
Plaintext
2677 lines
195 KiB
Plaintext
207 significant shell pairs computed in 0.000105 seconds
|
||
0
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Computed Electron repulsion integrals Integrals in parallel in 2.825528 seconds
|
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|
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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 6.7085277454
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------------------
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Nuclear repulsion energy = 0.1490640030
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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
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
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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
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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
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
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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Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.882 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
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|
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************************************************
|
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* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.9929569017 | -0.6222002149 | 1.000000 |
|
||
| 2 | -0.9990338764 | -0.6249201898 | 0.012356 |
|
||
| 3 | -0.9996785357 | -0.6252908228 | 0.005037 |
|
||
| 4 | -0.9997653611 | -0.6253998341 | 0.002019 |
|
||
| 5 | -0.9997781115 | -0.6254414312 | 0.000802 |
|
||
| 6 | -0.9997800366 | -0.6254580262 | 0.000318 |
|
||
| 7 | -0.9997803300 | -0.6254646648 | 0.000125 |
|
||
| 8 | -0.9997803749 | -0.6254673126 | 0.000050 |
|
||
| 9 | -0.9997803818 | -0.6254683657 | 0.000020 |
|
||
| 10 | -0.9997803829 | -0.6254687837 | 0.000008 |
|
||
| 11 | -0.9997803830 | -0.6254689494 | 0.000003 |
|
||
| 12 | -0.9997803831 | -0.6254690151 | 0.000001 |
|
||
| 13 | -0.9997803831 | -0.6254690410 | 0.000000 |
|
||
| 14 | -0.9997803831 | -0.6254690513 | 0.000000 |
|
||
| 15 | -0.9997803831 | -0.6254690554 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.2977249303 au
|
||
One-electron a energy: -1.2977249303 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0009867358 au
|
||
Kinetic a energy: 1.0009867358 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2987116662 au
|
||
Potential a energy: -2.2987116662 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1488805443 au
|
||
Two-electron aa energy: 0.1488805443 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7743495996 au
|
||
Hartree aa energy: 0.7743495996 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6254690554 au
|
||
Exchange a energy: -0.6254690554 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1488443861 au
|
||
Nuclear repulsion: 0.1490640030 au
|
||
UHF energy: -0.9997803831 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.459677 eV
|
||
UHF LUMO a energy: 6.077286 eV
|
||
UHF HOMOa-LUMOa gap: 19.536963 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.860108 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 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.70780549 -0.72227278 0.00439465 -0.08934076 -0.02062709
|
||
2 -0.00345598 0.00350211 -0.14506833 -0.19100051 -0.02169042
|
||
3 -0.00639143 0.00452381 1.64189087 1.96527779 0.35298558
|
||
4 -0.00354054 0.00021354 -1.25749014 -1.55730480 -0.27598716
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00018612 0.00019530 -0.05295236 0.06934484 0.55934114
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00042395 -0.00044837 0.19000132 -0.24868855 -2.02188916
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00066008 0.00075997 -0.10867404 0.14802333 1.07233962
|
||
14 0.00050730 -0.00051220 -0.01567792 -0.01731382 -0.00339090
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00050730 -0.00051220 -0.01567792 -0.01731382 -0.00339090
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00052229 -0.00049671 -0.01531109 -0.01760684 -0.00503375
|
||
20 0.00074589 -0.00061330 -0.17317594 -0.20793826 -0.03996333
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00074589 -0.00061330 -0.17317594 -0.20793826 -0.03996333
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00077236 -0.00058351 -0.17579016 -0.20525373 -0.03331819
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00010597 0.00011007 -0.03437196 0.04492349 0.36543002
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00010597 0.00011007 -0.03437196 0.04492349 0.36543002
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00024437 0.00025276 -0.07686806 0.10039760 0.81761937
|
||
36 0.70780639 0.72227169 0.00439480 0.08934069 -0.02062712
|
||
37 -0.00345600 -0.00350211 -0.14506836 0.19100050 -0.02169031
|
||
38 -0.00639147 -0.00452392 1.64189109 -1.96527767 0.35298458
|
||
39 -0.00354035 -0.00021329 -1.25749031 1.55730473 -0.27598637
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00018616 0.00019525 0.05295234 0.06934500 -0.55934145
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00042406 -0.00044819 -0.19000126 -0.24868912 2.02189028
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00066019 0.00075983 0.10867401 0.14802363 -1.07234037
|
||
49 0.00050730 0.00051220 -0.01567792 0.01731382 -0.00339090
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00050730 0.00051220 -0.01567792 0.01731382 -0.00339090
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00052229 0.00049671 -0.01531109 0.01760684 -0.00503374
|
||
55 0.00074589 0.00061330 -0.17317597 0.20793825 -0.03996322
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00074589 0.00061330 -0.17317597 0.20793825 -0.03996322
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00077236 0.00058352 -0.17579018 0.20525371 -0.03331810
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00010600 0.00011004 0.03437195 0.04492359 -0.36543022
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00010600 0.00011004 0.03437195 0.04492359 -0.36543022
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00024441 0.00025268 0.07686803 0.10039783 -0.81761982
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.05347300
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02807776
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.37135047
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.44154600
|
||
5 0.07225203 0.51868991 -0.31405810 -0.40199661 0.00000000
|
||
6 0.51868991 -0.07225203 -0.40199661 0.31405810 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.44573239
|
||
8 -0.26085900 -1.87267986 1.13347905 1.45086128 0.00000000
|
||
9 -1.87267986 0.26085900 1.45086128 -1.13347905 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.60516699
|
||
11 0.14649983 1.05170722 -0.65007103 -0.83209556 0.00000000
|
||
12 1.05170722 -0.14649983 -0.83209556 0.65007103 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.02528851
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00159958
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00002408 -0.00017286 -0.00010217 -0.00013078 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00159958
|
||
18 -0.00017286 0.00002408 -0.00013078 0.00010217 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00421769
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.03419777
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00010159 0.00072929 0.00042714 0.00054674 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.03419777
|
||
24 0.00072929 -0.00010159 0.00054674 -0.00042714 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02233755
|
||
26 0.10521905 0.75535671 -0.45671746 -0.58460161 0.00000000
|
||
27 0.33780579 -0.04705539 -0.26144179 0.20425026 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28800602
|
||
29 0.04705539 0.33780579 -0.20425026 -0.26144179 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.04706182 0.33785199 -0.20422273 -0.26140655 0.00000000
|
||
32 0.75535671 -0.10521905 -0.58460161 0.45671746 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28800602
|
||
34 0.33785199 -0.04706182 -0.26140655 0.20422273 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.64336875
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05347303
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02807780
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.37135088
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.44154624
|
||
40 0.07225264 0.51869427 0.31405528 0.40199300 0.00000000
|
||
41 0.51869427 -0.07225264 0.40199300 -0.31405528 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44573192
|
||
43 -0.26086119 -1.87269561 -1.13346886 -1.45084824 0.00000000
|
||
44 -1.87269561 0.26086119 -1.45084824 1.13346886 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60516526
|
||
46 0.14650110 1.05171629 0.65006533 0.83208827 0.00000000
|
||
47 1.05171629 -0.14650110 0.83208827 -0.65006533 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.02528764
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00159959
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00002408 0.00017286 -0.00010217 -0.00013078 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00159959
|
||
53 0.00017286 -0.00002408 -0.00013078 0.00010217 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00421770
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.03419782
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00010159 -0.00072928 0.00042714 0.00054675 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.03419782
|
||
59 -0.00072928 0.00010159 0.00054675 -0.00042714 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02233758
|
||
61 0.10521993 0.75536306 0.45671335 0.58459635 0.00000000
|
||
62 0.33780863 -0.04705578 0.26143944 -0.20424842 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28800571
|
||
64 0.04705578 0.33780863 0.20424842 0.26143944 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.04706222 0.33785483 0.20422089 0.26140420 0.00000000
|
||
67 0.75536306 -0.10521993 0.58459635 -0.45671335 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28800571
|
||
69 0.33785483 -0.04706222 0.26140420 -0.20422089 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64336805
|
||
11 12 13 14 15
|
||
1 2.03574231 2.07584696 -0.08048916 0.00000000 0.00000000
|
||
2 0.95195423 0.91709333 -0.01989467 0.00000000 0.00000000
|
||
3 -4.86993229 -4.79590802 0.23133533 0.00000000 0.00000000
|
||
4 0.63844404 0.43850751 -0.08192736 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.34835077 -1.55580154
|
||
6 0.00000000 0.00000000 0.00000000 1.55580154 -0.34835077
|
||
7 0.01455364 -0.04809056 1.58786461 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 1.32220476 5.90522081
|
||
9 0.00000000 0.00000000 0.00000000 -5.90522081 1.32220476
|
||
10 -0.04794610 0.17426237 -6.01273200 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.25105745 -1.12127089
|
||
12 0.00000000 0.00000000 0.00000000 1.12127089 -0.25105745
|
||
13 0.09741355 -0.08106274 1.10268187 0.00000000 0.00000000
|
||
14 0.04074987 0.04471349 -0.00037486 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00022721 0.00101475
|
||
17 0.04074987 0.04471349 -0.00037486 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00101475 0.00022721
|
||
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|
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20 0.00000000 0.00000000 0.00066313 -0.35573515 0.00219209
|
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21 0.00000000 0.00000000 0.41076757 0.00076572 -0.43218918
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|
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|
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28 0.00000000 0.00000000 0.00000001 -0.00000526 0.00000003
|
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29 0.00001988 -0.00056102 0.00000000 0.00000000 0.00000000
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|
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44 -0.00397487 -0.00014082 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00003765 -0.00106278 0.00000000 0.00000000 0.00000000
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47 0.00106278 0.00003765 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.00143205 0.76822522 0.00427615
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50 0.00000000 0.00000000 -0.88707008 -0.00165359 -0.84307845
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51 -0.03066693 0.86564364 0.00000000 -0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00143205 -0.76822522 -0.00427615
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53 -0.86564364 -0.03066693 -0.00000000 -0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.00069772 -0.37429171 -0.00208342
|
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56 0.00000000 0.00000000 0.43219484 0.00080566 0.41076230
|
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57 0.01494100 -0.42174364 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.00069772 0.37429171 0.00208342
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59 0.42174364 0.01494100 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00004435 -0.00125190 0.00000000 0.00000000 0.00000000
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62 0.00055987 0.00001983 0.00000000 0.00000000 0.00000000
|
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63 0.00000000 0.00000000 -0.00000001 0.00000554 0.00000003
|
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64 0.00001983 -0.00055987 0.00000000 0.00000000 0.00000000
|
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65 0.00000000 0.00000000 -0.00000639 -0.00000001 -0.00000625
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66 0.00001951 -0.00055070 0.00000000 0.00000000 0.00000000
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67 0.00125190 0.00004435 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000001 -0.00000554 -0.00000003
|
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69 0.00055070 0.00001951 0.00000000 0.00000000 0.00000000
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.10906173 0.16826386
|
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2 0.00000000 0.00000000 0.00000000 -0.05262707 -0.08191661
|
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3 0.00000000 0.00000000 0.00000000 -0.01692351 -0.02393081
|
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4 0.00000000 0.00000000 0.00000000 -0.05148409 -0.08529804
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5 0.00000000 -0.00103273 -0.00167965 0.00000000 0.00000000
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6 0.00000000 0.00167965 -0.00103273 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -0.01143765 -0.02833775
|
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8 0.00000000 0.00223017 0.00362719 0.00000000 0.00000000
|
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9 0.00000000 -0.00362719 0.00223017 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.02217207 0.06592136
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11 0.00000000 -0.00057434 -0.00093412 0.00000000 0.00000000
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12 0.00000000 0.00093412 -0.00057434 0.00000000 0.00000000
|
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13 0.00000000 0.00000000 0.00000000 -0.00550156 -0.01780978
|
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14 -0.76821358 0.00000000 0.00000000 0.43368402 -0.43097663
|
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15 -0.00519524 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.45368133 0.73787800 0.00000000 0.00000000
|
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17 0.76821358 0.00000000 -0.00000000 0.43368402 -0.43097663
|
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18 0.00000000 -0.73787800 0.45368133 0.00000000 0.00000000
|
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19 0.00000000 0.00000000 0.00000000 -0.86436990 0.86734438
|
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20 0.37428681 0.00000000 0.00000000 -0.21428247 0.20637468
|
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21 0.00253121 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 -0.22104737 -0.35951664 0.00000000 0.00000000
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23 -0.37428681 0.00000000 0.00000000 -0.21428247 0.20637468
|
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24 0.00000000 0.35951664 -0.22104737 0.00000000 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.41854253 -0.42741820
|
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26 0.00000000 -0.00071927 -0.00116984 0.00000000 0.00000000
|
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27 0.00000000 0.00052317 -0.00032167 0.00000000 0.00000000
|
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28 0.00000569 0.00000000 0.00000000 -0.00299943 -0.00979503
|
||
29 0.00000000 -0.00032167 -0.00052317 0.00000000 0.00000000
|
||
30 0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.00032839 -0.00053410 0.00000000 0.00000000
|
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32 0.00000000 0.00116984 -0.00071927 0.00000000 0.00000000
|
||
33 -0.00000569 0.00000000 0.00000000 -0.00299943 -0.00979503
|
||
34 0.00000000 0.00053410 -0.00032839 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 -0.00642950 -0.02250295
|
||
36 0.00000000 0.00000000 0.00000000 0.10904540 -0.16827450
|
||
37 0.00000000 0.00000000 0.00000000 -0.05261911 0.08192174
|
||
38 0.00000000 0.00000000 0.00000000 -0.01692120 0.02393247
|
||
39 0.00000000 0.00000000 0.00000000 -0.05147580 0.08530306
|
||
40 0.00000000 0.00103460 0.00168269 0.00000000 0.00000000
|
||
41 0.00000000 -0.00168269 0.00103460 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.01143493 -0.02833883
|
||
43 0.00000000 -0.00223411 -0.00363361 0.00000000 0.00000000
|
||
44 0.00000000 0.00363361 -0.00223411 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 -0.02216575 0.06592339
|
||
46 0.00000000 0.00057540 0.00093585 0.00000000 0.00000000
|
||
47 0.00000000 -0.00093585 0.00057540 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00549984 -0.01781031
|
||
49 0.73012735 -0.00000000 0.00000000 0.43372595 0.43093444
|
||
50 0.00493768 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.45281296 0.73646565 0.00000000 0.00000000
|
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52 -0.73012735 0.00000000 -0.00000000 0.43372595 0.43093444
|
||
53 0.00000000 -0.73646565 0.45281296 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.86445427 -0.86726029
|
||
55 -0.35573059 0.00000000 0.00000000 -0.21430254 -0.20635384
|
||
56 -0.00240572 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.22062429 -0.35882854 0.00000000 0.00000000
|
||
58 0.35573059 0.00000000 0.00000000 -0.21430254 -0.20635384
|
||
59 0.00000000 0.35882854 -0.22062429 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.41858411 0.42737748
|
||
61 0.00000000 0.00072050 0.00117185 0.00000000 0.00000000
|
||
62 0.00000000 -0.00052407 0.00032222 0.00000000 0.00000000
|
||
63 0.00000541 0.00000000 0.00000000 0.00299849 -0.00979530
|
||
64 0.00000000 0.00032222 0.00052407 0.00000000 0.00000000
|
||
65 0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00032893 0.00053498 0.00000000 0.00000000
|
||
67 0.00000000 -0.00117185 0.00072050 0.00000000 0.00000000
|
||
68 -0.00000541 0.00000000 0.00000000 0.00299849 -0.00979530
|
||
69 0.00000000 -0.00053498 0.00032893 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00642737 -0.02250350
|
||
61 62 63 64 65
|
||
1 10.57880408 -10.39398485 -0.59428227 0.00000000 0.00000000
|
||
2 -2.40716279 2.32741278 0.13168052 0.00000000 0.00000000
|
||
3 -6.98621684 6.90101934 0.36521834 0.00000000 0.00000000
|
||
4 -2.81576435 2.72147618 0.18019131 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.50505530 0.82265524
|
||
6 0.00000000 0.00000000 0.00000000 0.82265524 0.50505530
|
||
7 -0.06686621 0.08610333 -0.91484151 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 3.34774129 -5.45294136
|
||
9 0.00000000 0.00000000 0.00000000 -5.45294135 -3.34774129
|
||
10 0.42052894 -0.66063050 6.21786677 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.24656608 0.40161717
|
||
12 0.00000000 0.00000000 0.00000000 0.40161717 0.24656608
|
||
13 -0.04520984 0.02567045 -0.44037197 0.00000000 0.00000000
|
||
14 -0.41658047 0.41548849 0.03100658 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00039267 0.00063960
|
||
17 -0.41658047 0.41548849 0.03100658 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00063960 0.00039267
|
||
19 -0.40682908 0.42864263 0.02271685 0.00000000 0.00000000
|
||
20 0.69531391 -0.68034685 -0.03830913 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00031513 -0.00051329
|
||
23 0.69531391 -0.68034685 -0.03830913 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00051329 -0.00031513
|
||
25 0.68572769 -0.69290164 -0.03165806 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.87841506 3.05964119
|
||
27 0.00000000 0.00000000 0.00000000 1.36831314 0.84005275
|
||
28 -0.10244519 0.17289482 -1.56930347 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.84005275 1.36831314
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.83999815 1.36822421
|
||
32 0.00000000 0.00000000 0.00000000 3.05964119 1.87841506
|
||
33 -0.10244519 0.17289482 -1.56930347 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.36822421 0.83999815
|
||
35 -0.23058590 0.38459937 -3.50790096 0.00000000 0.00000000
|
||
36 10.57905944 10.39372513 -0.59428620 0.00000000 0.00000000
|
||
37 -2.40721995 -2.32735367 0.13168128 0.00000000 0.00000000
|
||
38 -6.98638644 -6.90084784 0.36522128 0.00000000 0.00000000
|
||
39 -2.81583119 -2.72140704 0.18019214 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.50506905 0.82267765
|
||
41 0.00000000 0.00000000 0.00000000 0.82267765 0.50506905
|
||
42 0.06686809 0.08610175 0.91484456 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 3.34783174 -5.45308868
|
||
44 0.00000000 0.00000000 0.00000000 -5.45308868 -3.34783174
|
||
45 -0.42054360 -0.66062050 -6.21788587 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.24657282 0.40162814
|
||
47 0.00000000 0.00000000 0.00000000 0.40162814 0.24657282
|
||
48 0.04521034 0.02566936 0.44037351 0.00000000 0.00000000
|
||
49 -0.41659068 -0.41547826 0.03100673 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00039266 -0.00063958
|
||
52 -0.41659068 -0.41547826 0.03100673 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00063958 -0.00039266
|
||
54 -0.40683962 -0.42863265 0.02271706 0.00000000 0.00000000
|
||
55 0.69533064 0.68032979 -0.03830943 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00031512 0.00051328
|
||
58 0.69533064 0.68032979 -0.03830943 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00051328 0.00031512
|
||
60 0.68574473 0.69288482 -0.03165840 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.87846572 3.05972372
|
||
62 0.00000000 0.00000000 0.00000000 1.36835004 0.84007541
|
||
63 0.10244905 0.17289238 1.56930820 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.84007541 1.36835004
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.84002081 1.36826111
|
||
67 0.00000000 0.00000000 0.00000000 3.05972372 1.87846572
|
||
68 0.10244905 0.17289238 1.56930820 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.36826111 0.84002081
|
||
70 0.23059447 0.38459389 3.50791154 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.19992267 -54.02254983 54.36411983
|
||
2 0.00000000 0.00000000 0.22116012 26.19450689 -26.32617653
|
||
3 0.00000000 0.00000000 0.90878703 31.82086959 -32.11942948
|
||
4 0.00000000 0.00000000 0.24772760 15.23076204 -15.20899143
|
||
5 0.50110514 0.84272661 0.00000000 0.00000000 0.00000000
|
||
6 -0.84272661 0.50110514 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.06940134 0.01677202 0.07309321
|
||
8 -3.29700744 -5.54469649 0.00000000 0.00000000 0.00000000
|
||
9 5.54469649 -3.29700744 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.73733254 -0.05993256 -0.27097778
|
||
11 0.24543364 0.41275462 0.00000000 0.00000000 0.00000000
|
||
12 -0.41275462 0.24543364 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.53958551 0.03637267 0.07690267
|
||
14 0.00000000 0.00000000 0.05007867 -3.50121683 3.52211632
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00038695 -0.00065075 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.05007867 -3.50121683 3.52211632
|
||
18 0.00065075 -0.00038695 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06642635 -3.50795208 3.51236094
|
||
20 0.00000000 0.00000000 -0.09130875 -3.26659003 3.29079456
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00031104 0.00052308 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.09130875 -3.26659003 3.29079456
|
||
24 -0.00052308 0.00031104 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.10527159 -3.25338948 3.30898752
|
||
26 1.84686530 3.10594007 0.00000000 0.00000000 0.00000000
|
||
27 -1.38901863 0.82594327 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.66964993 0.00870540 0.05121746
|
||
29 0.82594327 1.38901863 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.82599670 1.38910848 0.00000000 0.00000000 0.00000000
|
||
32 -3.10594007 1.84686530 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.66964993 0.00870540 0.05121746
|
||
34 -1.38910848 0.82599670 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.73585621 0.02133449 0.11717829
|
||
36 0.00000000 0.00000000 1.19991856 -54.02259437 -54.36407559
|
||
37 0.00000000 0.00000000 -0.22115922 26.19452846 26.32615508
|
||
38 0.00000000 0.00000000 -0.90878440 31.82089591 32.11940343
|
||
39 0.00000000 0.00000000 -0.24772645 15.23077450 15.20897896
|
||
40 -0.50109194 -0.84270441 0.00000000 0.00000000 0.00000000
|
||
41 0.84270441 -0.50109194 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.06939880 -0.01677197 0.07309322
|
||
43 3.29691989 5.54454925 0.00000000 0.00000000 0.00000000
|
||
44 -5.54454925 3.29691989 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.73731515 0.05993235 -0.27097781
|
||
46 -0.24542720 -0.41274378 0.00000000 0.00000000 0.00000000
|
||
47 0.41274378 -0.24542720 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.53958429 -0.03637261 0.07690270
|
||
49 0.00000000 0.00000000 -0.05007848 -3.50121971 -3.52211346
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00038696 -0.00065077 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.05007848 -3.50121971 -3.52211346
|
||
53 0.00065077 -0.00038696 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.06642618 -3.50795495 -3.51235807
|
||
55 0.00000000 0.00000000 0.09130849 -3.26659273 -3.29079188
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00031105 0.00052310 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.09130849 -3.26659273 -3.29079188
|
||
59 -0.00052310 0.00031105 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.10527135 -3.25339219 -3.30898486
|
||
61 -1.84681617 -3.10585745 0.00000000 0.00000000 0.00000000
|
||
62 1.38898168 -0.82592130 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.66964553 -0.00870536 0.05121747
|
||
64 -0.82592130 -1.38898168 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.82597473 -1.38907153 0.00000000 0.00000000 0.00000000
|
||
67 3.10585745 -1.84681617 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.66964553 -0.00870536 0.05121747
|
||
69 1.38907153 -0.82597473 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.73584639 -0.02133440 0.11717830
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49234913 0.53706071 -0.08134802 -0.01408957 -0.03210286
|
||
2 0.01240275 0.01548803 0.23385806 -0.27672222 -0.04450590
|
||
3 -0.53440657 -0.55709794 -1.93940372 2.25647973 0.47904062
|
||
4 0.58128010 0.65435065 1.13556032 -1.44789569 -0.30368842
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
||
69 0.00000000 -0.00063666 -0.00006571 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00653727 -0.02273318
|
||
61 62 63 64 65
|
||
1 10.51746854 -10.34920018 1.19099219 0.00000000 0.00000000
|
||
2 -2.38861770 2.31384688 -0.26685558 0.00000000 0.00000000
|
||
3 -6.93277386 6.85381017 -0.75787439 0.00000000 0.00000000
|
||
4 -2.80080434 2.71438427 -0.33910725 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.46880635 -0.82920748
|
||
6 0.00000000 0.00000000 0.00000000 0.82920748 -0.46880635
|
||
7 -0.11700628 0.11194547 0.89724950 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 3.13037173 5.53688677
|
||
9 0.00000000 0.00000000 0.00000000 -5.53688677 3.13037173
|
||
10 0.76715805 -0.82879582 -6.14741924 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.23025086 -0.40725928
|
||
12 0.00000000 0.00000000 0.00000000 0.40725928 -0.23025086
|
||
13 -0.06953719 0.03930094 0.43394510 0.00000000 0.00000000
|
||
14 -0.41512072 0.41516977 -0.05462213 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00036589 -0.00064718
|
||
17 -0.41512072 0.41516977 -0.05462213 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00064718 -0.00036589
|
||
19 -0.40602489 0.42764489 -0.04588532 0.00000000 0.00000000
|
||
20 0.68504536 -0.67091924 0.07679639 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00029274 0.00051778
|
||
23 0.68504536 -0.67091924 0.07679639 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00051778 0.00029274
|
||
25 0.67598611 -0.68291366 0.06969861 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.75752097 -3.10863867
|
||
27 0.00000000 0.00000000 0.00000000 1.39022548 -0.78598727
|
||
28 -0.19007533 0.21462468 1.55267398 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.78598727 -1.39022548
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.78593694 -1.39013646
|
||
32 0.00000000 0.00000000 0.00000000 3.10863867 -1.75752097
|
||
33 -0.19007533 0.21462468 1.55267398 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.39013646 -0.78593694
|
||
35 -0.42644919 0.47799782 3.47065176 0.00000000 0.00000000
|
||
36 10.51778116 10.34888421 1.19098510 0.00000000 0.00000000
|
||
37 -2.38868757 -2.31377510 -0.26685386 0.00000000 0.00000000
|
||
38 -6.93298097 -6.85360190 -0.75787008 0.00000000 0.00000000
|
||
39 -2.80088631 -2.71430015 -0.33910517 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.46882116 -0.82923369
|
||
41 0.00000000 0.00000000 0.00000000 0.82923369 -0.46882116
|
||
42 0.11700937 0.11194092 -0.89725315 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 3.13046987 5.53706035
|
||
44 0.00000000 0.00000000 0.00000000 -5.53706035 3.13046987
|
||
45 -0.76718113 -0.82876560 6.14744236 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.23025816 -0.40727219
|
||
47 0.00000000 0.00000000 0.00000000 0.40727219 -0.23025816
|
||
48 0.06953822 0.03929835 -0.43394693 0.00000000 0.00000000
|
||
49 -0.41513327 -0.41515732 -0.05462184 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00036588 0.00064715
|
||
52 -0.41513327 -0.41515732 -0.05462184 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00064715 0.00036588
|
||
54 -0.40603782 -0.42763269 -0.04588508 0.00000000 0.00000000
|
||
55 0.68506564 0.67089868 0.07679598 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00029273 -0.00051776
|
||
58 0.68506564 0.67089868 0.07679598 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00051776 -0.00029273
|
||
60 0.67600676 0.68289336 0.06969824 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.75757597 -3.10873596
|
||
62 0.00000000 0.00000000 0.00000000 1.39026898 -0.78601187
|
||
63 0.19008133 0.21461716 -1.55267972 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.78601187 -1.39026898
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.78596154 -1.39017997
|
||
67 0.00000000 0.00000000 0.00000000 3.10873596 -1.75757597
|
||
68 0.19008133 0.21461716 -1.55267972 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.39017997 -0.78596154
|
||
70 0.42646254 0.47798095 -3.47066460 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.46480004 -54.02430687 54.36593165
|
||
2 0.00000000 0.00000000 0.28004413 26.19470323 -26.32638984
|
||
3 0.00000000 0.00000000 1.08166106 31.82118651 -32.11978577
|
||
4 0.00000000 0.00000000 0.31803897 15.23138825 -15.20964250
|
||
5 -0.45595058 -0.85343349 0.00000000 0.00000000 0.00000000
|
||
6 0.85343349 -0.45595058 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.05346760 0.01677540 0.07308029
|
||
8 3.02171030 5.65593919 0.00000000 0.00000000 0.00000000
|
||
9 -5.65593919 3.02171030 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.67804396 -0.05993746 -0.27094006
|
||
11 -0.22464033 -0.42047447 0.00000000 0.00000000 0.00000000
|
||
12 0.42047447 -0.22464033 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.53480829 0.03637155 0.07688868
|
||
14 0.00000000 0.00000000 0.06093163 -3.50112128 3.52202199
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00035261 0.00066000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.06093163 -3.50112128 3.52202199
|
||
18 -0.00066000 0.00035261 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07744582 -3.50786160 3.51226170
|
||
20 0.00000000 0.00000000 -0.10766915 -3.26634790 3.29055863
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00028280 -0.00052934 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.10766915 -3.26634790 3.29055863
|
||
24 0.00052934 -0.00028280 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.12178840 -3.25314313 3.30875236
|
||
26 -1.69368784 -3.17018988 0.00000000 0.00000000 0.00000000
|
||
27 1.41775201 -0.75744023 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.65573884 0.00870538 0.05121061
|
||
29 -0.75744023 -1.41775201 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.75748850 -1.41784236 0.00000000 0.00000000 0.00000000
|
||
32 3.17018988 -1.69368784 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.65573884 0.00870538 0.05121061
|
||
34 1.41784236 -0.75748850 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.70476658 0.02133721 0.11716459
|
||
36 0.00000000 0.00000000 1.46479308 -54.02435303 -54.36588580
|
||
37 0.00000000 0.00000000 -0.28004259 26.19472558 26.32636760
|
||
38 0.00000000 0.00000000 -1.08165658 31.82121378 32.11975876
|
||
39 0.00000000 0.00000000 -0.31803704 15.23140116 15.20962957
|
||
40 0.45593665 0.85340741 0.00000000 0.00000000 0.00000000
|
||
41 -0.85340741 0.45593665 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.05346471 -0.01677535 0.07308030
|
||
43 -3.02161721 -5.65576495 0.00000000 0.00000000 0.00000000
|
||
44 5.65576495 -3.02161721 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.67802401 0.05993725 -0.27094010
|
||
46 0.22463348 0.42046166 0.00000000 0.00000000 0.00000000
|
||
47 -0.42046166 0.22463348 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.53480689 -0.03637148 0.07688871
|
||
49 0.00000000 0.00000000 -0.06093131 -3.50112427 -3.52201901
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00035262 0.00066003 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.06093131 -3.50112427 -3.52201901
|
||
53 -0.00066003 0.00035262 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07744554 -3.50786458 -3.51225872
|
||
55 0.00000000 0.00000000 0.10766871 -3.26635070 -3.29055586
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00028281 -0.00052936 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.10766871 -3.26635070 -3.29055586
|
||
59 0.00052936 -0.00028281 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.12178798 -3.25314594 -3.30874960
|
||
61 1.69363557 3.17009204 0.00000000 0.00000000 0.00000000
|
||
62 -1.41770826 0.75741685 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.65573380 -0.00870534 0.05121061
|
||
64 0.75741685 1.41770826 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.75746512 1.41779861 0.00000000 0.00000000 0.00000000
|
||
67 -3.17009204 1.69363557 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.65573380 -0.00870534 0.05121061
|
||
69 -1.41779861 0.75746512 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.70475531 -0.02133712 0.11716460
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50532982
|
||
2 -0.49463401
|
||
3 0.22333615
|
||
4 0.26300072
|
||
5 0.44515813
|
||
6 0.47353045
|
||
7 0.47353045
|
||
8 0.48320344
|
||
9 0.48320344
|
||
10 0.54590822
|
||
11 1.12673179
|
||
12 1.13009662
|
||
13 1.76830914
|
||
14 1.81779284
|
||
15 1.81779284
|
||
16 1.83348685
|
||
17 1.83348685
|
||
18 1.91679061
|
||
19 2.06810981
|
||
20 2.06810981
|
||
21 2.06823218
|
||
22 2.06823218
|
||
23 2.06824116
|
||
24 2.06824116
|
||
25 2.06836739
|
||
26 2.06836739
|
||
27 2.06990945
|
||
28 2.07852858
|
||
29 3.04893842
|
||
30 3.06820652
|
||
31 4.37672695
|
||
32 4.42304497
|
||
33 4.42304497
|
||
34 4.43895480
|
||
35 4.43895480
|
||
36 4.52695028
|
||
37 6.05516422
|
||
38 6.05516422
|
||
39 6.05516601
|
||
40 6.05516601
|
||
41 6.05517208
|
||
42 6.05517208
|
||
43 6.05517233
|
||
44 6.05517233
|
||
45 6.05518199
|
||
46 6.05518199
|
||
47 6.05518215
|
||
48 6.05518215
|
||
49 6.05523177
|
||
50 6.05532211
|
||
51 8.12101749
|
||
52 8.12101749
|
||
53 8.12107760
|
||
54 8.12107760
|
||
55 8.12108172
|
||
56 8.12108172
|
||
57 8.12112678
|
||
58 8.12112678
|
||
59 8.12180827
|
||
60 8.12396249
|
||
61 9.63586694
|
||
62 9.64572405
|
||
63 9.67370126
|
||
64 9.69651717
|
||
65 9.69651717
|
||
66 9.70436910
|
||
67 9.70436910
|
||
68 9.74870688
|
||
69 22.32360960
|
||
70 22.54343856
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03160838
|
||
2 0.06410082
|
||
3 0.34769876
|
||
4 0.36214139
|
||
5 0.51022562
|
||
6 0.53964310
|
||
7 0.53964310
|
||
8 0.54980294
|
||
9 0.54980294
|
||
10 0.61568017
|
||
11 1.22234011
|
||
12 1.22414121
|
||
13 1.83900396
|
||
14 1.88694992
|
||
15 1.88694992
|
||
16 1.90221614
|
||
17 1.90221614
|
||
18 1.98257524
|
||
19 2.11294921
|
||
20 2.11294921
|
||
21 2.11304795
|
||
22 2.11304795
|
||
23 2.11305560
|
||
24 2.11305560
|
||
25 2.11315725
|
||
26 2.11315725
|
||
27 2.11484435
|
||
28 2.12381363
|
||
29 3.12483187
|
||
30 3.14373946
|
||
31 4.42589545
|
||
32 4.47141327
|
||
33 4.47141327
|
||
34 4.48705518
|
||
35 4.48705518
|
||
36 4.57366217
|
||
37 6.08689194
|
||
38 6.08689194
|
||
39 6.08689211
|
||
40 6.08689211
|
||
41 6.08689942
|
||
42 6.08689942
|
||
43 6.08689960
|
||
44 6.08689960
|
||
45 6.08691049
|
||
46 6.08691049
|
||
47 6.08691066
|
||
48 6.08691066
|
||
49 6.08696024
|
||
50 6.08704524
|
||
51 8.16520150
|
||
52 8.16520150
|
||
53 8.16525874
|
||
54 8.16525874
|
||
55 8.16526250
|
||
56 8.16526250
|
||
57 8.16530468
|
||
58 8.16530468
|
||
59 8.16599525
|
||
60 8.16811430
|
||
61 9.69776853
|
||
62 9.70729738
|
||
63 9.71720751
|
||
64 9.73964308
|
||
65 9.73964308
|
||
66 9.74740766
|
||
67 9.74740766
|
||
68 9.79157607
|
||
69 22.33561744
|
||
70 22.55549581
|
||
|
||
Total CPU time for UHF = 1.280 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.358 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 | 0.736061 | 20.029237 |
|
||
| 2 | 0.742866 | 20.214402 |
|
||
| 3 | 0.790580 | 21.512789 |
|
||
| 4 | 0.797033 | 21.688365 |
|
||
| 5 | 0.961739 | 26.170243 |
|
||
| 6 | 0.975085 | 26.533409 |
|
||
| 7 | 0.976699 | 26.577331 |
|
||
| 8 | 0.976699 | 26.577331 |
|
||
| 9 | 0.978371 | 26.622830 |
|
||
| 10 | 0.978371 | 26.622830 |
|
||
| 11 | 1.040871 | 28.323555 |
|
||
| 12 | 1.040871 | 28.323555 |
|
||
| 13 | 1.044688 | 28.427407 |
|
||
| 14 | 1.044688 | 28.427407 |
|
||
| 15 | 1.085344 | 29.533725 |
|
||
| 16 | 1.088490 | 29.619330 |
|
||
| 17 | 1.628249 | 44.306921 |
|
||
| 18 | 1.628496 | 44.313638 |
|
||
| 19 | 1.705377 | 46.405673 |
|
||
| 20 | 1.705684 | 46.414027 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.750725 0.860108| 0.018920 -0.697138| 0.964666 0.983963| -13.732473 0.174150|
|
||
| 2| -13.459677 1.744272| 0.009026 -0.823551| 0.964363 0.980850| -13.450973 0.936493|
|
||
| 3| 6.077286 9.461365| -0.158977 -1.060236| 0.993856 0.967682| 5.919286 8.435394|
|
||
| 4| 7.156614 9.854369| -0.135384 -0.905102| 0.994942 0.971755| 7.021915 8.974831|
|
||
| 5| 12.113370 13.883946| -0.263234 -0.547481| 0.991320 0.979010| 11.852420 13.347957|
|
||
| 6| 12.885420 14.684437| -0.281571 -0.562132| 0.990875 0.979014| 12.606418 14.134102|
|
||
| 7| 12.885420 14.684437| -0.281571 -0.562132| 0.990875 0.979014| 12.606418 14.134102|
|
||
| 8| 13.148635 14.960900| -0.289378 -0.574833| 0.990618 0.978361| 12.861972 14.398506|
|
||
| 9| 13.148635 14.960900| -0.289378 -0.574833| 0.990618 0.978361| 12.861972 14.398506|
|
||
| 10| 14.854919 16.753511| -0.343114 -0.684483| 0.988676 0.969053| 14.515691 16.090210|
|
||
| 11| 30.659934 33.261569| -0.563440 -0.479841| 0.814365 0.598427| 30.201088 32.974419|
|
||
| 12| 30.751495 33.310579| -0.566487 -0.462143| 0.829224 0.630160| 30.281751 33.019355|
|
||
| 13| 48.118143 50.041847| -0.733817 -0.881094| 0.943729 0.925649| 47.425619 49.226263|
|
||
| 14| 49.464663 51.346523| -0.831524 -1.020656| 0.949120 0.933246| 48.675447 50.393999|
|
||
| 15| 49.464663 51.346523| -0.831524 -1.020656| 0.949120 0.933246| 48.675447 50.393999|
|
||
| 16| 49.891719 51.761938| -0.856738 -1.053937| 0.947290 0.931587| 49.080139 50.780104|
|
||
| 17| 49.891719 51.761938| -0.856738 -1.053937| 0.947290 0.931587| 49.080139 50.780104|
|
||
| 18| 52.158529 53.948620| -1.029896 -1.176552| 0.812232 0.754664| 51.322014 53.060719|
|
||
| 19| 56.276134 57.496277| -0.559677 -0.653369| 0.946374 0.946562| 55.746471 56.877822|
|
||
| 20| 56.276134 57.496277| -0.559677 -0.653369| 0.946374 0.946562| 55.746471 56.877822|
|
||
| 21| 56.279464 57.498963| -0.558133 -0.658136| 0.955754 0.950991| 55.746026 56.873082|
|
||
| 22| 56.279464 57.498963| -0.558133 -0.658136| 0.955754 0.950991| 55.746026 56.873082|
|
||
| 23| 56.279709 57.499172| -0.557273 -0.657202| 0.955698 0.950928| 55.747124 56.874220|
|
||
| 24| 56.279709 57.499172| -0.557273 -0.657202| 0.955698 0.950928| 55.747124 56.874220|
|
||
| 25| 56.283143 57.501938| -0.550222 -0.645053| 0.948221 0.946744| 55.761411 56.891237|
|
||
| 26| 56.283143 57.501938| -0.550222 -0.645053| 0.948221 0.946744| 55.761411 56.891237|
|
||
| 27| 56.325105 57.547846| -0.596234 -0.661452| 0.822482 0.934522| 55.834714 56.929705|
|
||
| 28| 56.559643 57.791912| -0.583438 -0.696009| 0.880353 0.930496| 56.046012 57.144279|
|
||
| 29| 82.965840 85.031006| 0.745667 0.513828| 0.569065 0.629111| 83.390173 85.354261|
|
||
| 30| 83.490152 85.545508| 0.568438 0.340871| 0.642691 0.669740| 83.855482 85.773803|
|
||
| 31| 119.096806 120.434750| -0.562993 -0.591957| 0.837746 0.864767| 118.625161 119.922845|
|
||
| 32| 120.357184 121.673353| -0.696236 -0.741277| 0.790894 0.836178| 119.806536 121.053513|
|
||
| 33| 120.357184 121.673353| -0.696236 -0.741277| 0.790894 0.836178| 119.806536 121.053513|
|
||
| 34| 120.790113 122.098991| -0.668303 -0.776414| 0.724371 0.829841| 120.306013 121.454690|
|
||
| 35| 120.790113 122.098991| -0.668303 -0.776414| 0.724371 0.829841| 120.306013 121.454690|
|
||
| 36| 123.184592 124.455687| -0.798387 -0.850136| 0.807174 0.890257| 122.540155 123.698847|
|
||
| 37| 164.769411 165.632766| -0.761443 -0.799880| 0.959702 0.957803| 164.038653 164.866639|
|
||
| 38| 164.769411 165.632766| -0.761443 -0.799880| 0.959702 0.957803| 164.038653 164.866639|
|
||
| 39| 164.769460 165.632771| -0.761550 -0.799882| 0.959711 0.957805| 164.038592 164.866640|
|
||
| 40| 164.769460 165.632771| -0.761550 -0.799882| 0.959711 0.957805| 164.038592 164.866640|
|
||
| 41| 164.769625 165.632970| -0.762022 -0.800443| 0.960050 0.957927| 164.038045 164.866204|
|
||
| 42| 164.769625 165.632970| -0.762022 -0.800443| 0.960050 0.957927| 164.038045 164.866204|
|
||
| 43| 164.769632 165.632975| -0.762026 -0.800442| 0.960050 0.957927| 164.038049 164.866209|
|
||
| 44| 164.769632 165.632975| -0.762026 -0.800442| 0.960050 0.957927| 164.038049 164.866209|
|
||
| 45| 164.769894 165.633271| -0.762325 -0.800774| 0.960091 0.957969| 164.037993 164.866154|
|
||
| 46| 164.769894 165.633271| -0.762325 -0.800774| 0.960091 0.957969| 164.037993 164.866154|
|
||
| 47| 164.769899 165.633276| -0.762324 -0.800773| 0.960091 0.957969| 164.037998 164.866159|
|
||
| 48| 164.769899 165.633276| -0.762324 -0.800773| 0.960091 0.957969| 164.037998 164.866159|
|
||
| 49| 164.771249 165.634625| -0.760975 -0.799556| 0.959841 0.957695| 164.040834 164.868894|
|
||
| 50| 164.773707 165.636938| -0.761297 -0.799792| 0.959672 0.957672| 164.043112 164.871000|
|
||
| 51| 220.984142 222.186450| -2.224895 -2.319628| 0.865157 0.858036| 219.059259 220.196125|
|
||
| 52| 220.984142 222.186450| -2.224895 -2.319628| 0.865157 0.858036| 219.059259 220.196125|
|
||
| 53| 220.985778 222.188008| -2.232492 -2.327279| 0.866369 0.859646| 219.051616 220.187372|
|
||
| 54| 220.985778 222.188008| -2.232492 -2.327279| 0.866369 0.859646| 219.051616 220.187372|
|
||
| 55| 220.985890 222.188110| -2.232477 -2.327263| 0.866367 0.859643| 219.051745 220.187493|
|
||
| 56| 220.985890 222.188110| -2.232477 -2.327263| 0.866367 0.859643| 219.051745 220.187493|
|
||
| 57| 220.987116 222.189258| -2.225220 -2.320006| 0.865205 0.858151| 219.061845 220.198343|
|
||
| 58| 220.987116 222.189258| -2.225220 -2.320006| 0.865205 0.858151| 219.061845 220.198343|
|
||
| 59| 221.005660 222.208049| -2.230306 -2.323066| 0.847464 0.853237| 219.115555 220.225923|
|
||
| 60| 221.064279 222.265711| -2.230765 -2.327118| 0.861344 0.856392| 219.142823 220.272786|
|
||
| 61| 262.205295 263.889723| -2.731316 -2.872389| 0.869607 0.875682| 259.830124 261.374422|
|
||
| 62| 262.473520 264.149016| -2.754547 -2.895254| 0.877995 0.878907| 260.055043 261.604357|
|
||
| 63| 263.234819 264.418684| -1.638018 -1.714736| 0.931864 0.926532| 261.708410 262.829927|
|
||
| 64| 263.855672 265.029188| -1.696120 -1.763789| 0.929545 0.926346| 262.279051 263.395309|
|
||
| 65| 263.855672 265.029188| -1.696120 -1.763789| 0.929545 0.926346| 262.279051 263.395309|
|
||
| 66| 264.069334 265.240473| -1.711030 -1.779193| 0.928691 0.925432| 262.480316 263.593950|
|
||
| 67| 264.069334 265.240473| -1.711030 -1.779193| 0.928691 0.925432| 262.480316 263.593950|
|
||
| 68| 265.275826 266.442356| -1.796138 -1.875439| 0.912398 0.908197| 263.637033 264.739087|
|
||
| 69| 607.456358 607.783108| -0.889881 -0.893248| 0.970333 0.970105| 606.592877 606.916564|
|
||
| 70| 613.438209 613.766303| -1.133611 -1.139071| 0.951266 0.950804| 612.359843 612.683270|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.174150 eV
|
||
UG0W0 HOMO-LUMO gap : 0.174150 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028080 au
|
||
RPA@UG0W0 correlation energy: -0.028300 au
|
||
GM@UG0W0 total energy : -1.053945 au
|
||
GM@UG0W0 correlation energy: -0.054165 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023782 | 0.647128 |
|
||
| 2 | 0.024057 | 0.654631 |
|
||
| 3 | 0.363921 | 9.902787 |
|
||
| 4 | 0.364029 | 9.905725 |
|
||
| 5 | 0.457378 | 12.445884 |
|
||
| 6 | 0.457946 | 12.461340 |
|
||
| 7 | 0.579979 | 15.782036 |
|
||
| 8 | 0.582561 | 15.852284 |
|
||
| 9 | 0.598309 | 16.280807 |
|
||
| 10 | 0.598309 | 16.280807 |
|
||
| 11 | 0.598637 | 16.289740 |
|
||
| 12 | 0.598637 | 16.289740 |
|
||
| 13 | 0.706153 | 19.215396 |
|
||
| 14 | 0.706807 | 19.233187 |
|
||
| 15 | 0.878427 | 23.903214 |
|
||
| 16 | 0.878427 | 23.903214 |
|
||
| 17 | 0.878816 | 23.913795 |
|
||
| 18 | 0.878816 | 23.913795 |
|
||
| 19 | 0.882064 | 24.002193 |
|
||
| 20 | 0.885432 | 24.093825 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.647128 eV f = 0.0000 <S**2> = 0.0032
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.626837
|
||
1A -> 4B = -0.260727
|
||
2A -> 1B = 0.660587
|
||
2A -> 3B = -0.306118
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.654631 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.638282
|
||
1A -> 3B = 0.298437
|
||
2A -> 2B = 0.650215
|
||
2A -> 4B = 0.267517
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.902787 eV f = 0.0000 <S**2> = 0.2887
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.628891
|
||
1A -> 4B = 0.134777
|
||
2A -> 1B = 0.737971
|
||
2A -> 3B = 0.183382
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.905725 eV f = 0.0000 <S**2> = 0.2732
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.753630
|
||
1A -> 3B = 0.149986
|
||
2A -> 2B = 0.622859
|
||
2A -> 4B = 0.111693
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.445884 eV f = 0.0000 <S**2> = 0.9552
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.141123
|
||
1A -> 3B = 0.640542
|
||
1A -> 5B = -0.117902
|
||
2A -> 2B = -0.425602
|
||
2A -> 4B = 0.596403
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.461340 eV f = 0.0000 <S**2> = 0.9270
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.452175
|
||
1A -> 4B = 0.552530
|
||
2A -> 1B = 0.121588
|
||
2A -> 3B = 0.665782
|
||
2A -> 5B = -0.114860
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.782036 eV f = 0.0000 <S**2> = 0.9174
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.418406
|
||
1A -> 10B = -0.472203
|
||
2A -> 3B = -0.395825
|
||
2A -> 5B = -0.658721
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.852284 eV f = 0.0000 <S**2> = 0.9088
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.428015
|
||
1A -> 5B = 0.630260
|
||
2A -> 4B = -0.407940
|
||
2A -> 10B = 0.490261
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.280807 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.299960
|
||
1A -> 9B = -0.609627
|
||
2A -> 6B = -0.642466
|
||
2A -> 7B = 0.346685
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.280807 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.609627
|
||
1A -> 9B = -0.299960
|
||
2A -> 6B = -0.346685
|
||
2A -> 7B = -0.642466
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.289740 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.699731
|
||
2A -> 9B = -0.707780
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.289740 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.699731
|
||
2A -> 8B = -0.707780
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.215396 eV f = 0.0000 <S**2> = 0.8821
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.522230
|
||
1A -> 5B = 0.486208
|
||
2A -> 4B = 0.615345
|
||
2A -> 10B = 0.328841
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.233187 eV f = 0.0000 <S**2> = 0.8816
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.647375
|
||
1A -> 10B = 0.298903
|
||
2A -> 3B = -0.499733
|
||
2A -> 5B = 0.487495
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.903214 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.707906
|
||
2A -> 8B = 0.698549
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.903214 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.707906
|
||
2A -> 9B = 0.698549
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.913795 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.731556
|
||
2A -> 6B = -0.681430
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.913795 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.731556
|
||
2A -> 7B = -0.681430
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.002193 eV f = 0.0000 <S**2> = 0.9964
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.105850
|
||
1A -> 5B = -0.583710
|
||
2A -> 10B = 0.799509
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.093825 eV f = 0.0000 <S**2> = 0.9957
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.821466
|
||
2A -> 3B = 0.109578
|
||
2A -> 5B = 0.551906
|
||
|
||
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 = -0.9997803831
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.503 seconds
|
||
|
||
Total CPU time for QuAcK = 18.024 seconds
|
||
|