2684 lines
195 KiB
Plaintext
2684 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000108 seconds
|
||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.606120 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 4.2518837823
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------------------
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Nuclear repulsion energy = 0.2351898714
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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
|
||
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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------------------
|
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Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.147 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
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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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----------------------------------------------------------
|
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9812966772 | -0.6420587316 | 1.000000 |
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||
| 2 | -0.9930593377 | -0.6379109445 | 0.018639 |
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||
| 3 | -0.9944580727 | -0.6357466424 | 0.006568 |
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||
| 4 | -0.9946360431 | -0.6348770271 | 0.002292 |
|
||
| 5 | -0.9946596967 | -0.6345409247 | 0.000859 |
|
||
| 6 | -0.9946629351 | -0.6344117535 | 0.000326 |
|
||
| 7 | -0.9946633895 | -0.6343621181 | 0.000125 |
|
||
| 8 | -0.9946634549 | -0.6343430343 | 0.000049 |
|
||
| 9 | -0.9946634645 | -0.6343356930 | 0.000019 |
|
||
| 10 | -0.9946634660 | -0.6343328678 | 0.000008 |
|
||
| 11 | -0.9946634662 | -0.6343317801 | 0.000003 |
|
||
| 12 | -0.9946634663 | -0.6343313613 | 0.000001 |
|
||
| 13 | -0.9946634663 | -0.6343312000 | 0.000001 |
|
||
| 14 | -0.9946634663 | -0.6343311379 | 0.000000 |
|
||
| 15 | -0.9946634663 | -0.6343311139 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.4578663622 au
|
||
One-electron a energy: -1.4578663622 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0270020842 au
|
||
Kinetic a energy: 1.0270020842 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4848684464 au
|
||
Potential a energy: -2.4848684464 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2280130245 au
|
||
Two-electron aa energy: 0.2280130245 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8623441384 au
|
||
Hartree aa energy: 0.8623441384 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6343311139 au
|
||
Exchange a energy: -0.6343311139 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2298533377 au
|
||
Nuclear repulsion: 0.2351898714 au
|
||
UHF energy: -0.9946634663 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.562004 eV
|
||
UHF LUMO a energy: 6.627833 eV
|
||
UHF HOMOa-LUMOa gap: 19.189838 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.526112 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 -0.69157078 0.74962628 0.07447600 -0.06023244 0.00000000
|
||
2 0.00500945 -0.00248968 0.16965152 -0.18824313 0.00000000
|
||
3 0.00519137 0.00124775 -1.88873703 1.90087346 0.00000000
|
||
4 0.02922431 0.02958676 1.26919317 -1.85706136 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.15737240
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.47828722
|
||
7 0.00068678 0.00000494 -0.05860750 -0.01714975 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.56819394
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.72685874
|
||
10 -0.00473464 -0.00290253 0.21181032 0.07089025 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.31570827
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.95950265
|
||
13 -0.00395565 -0.00497374 -0.13826147 -0.03220369 0.00000000
|
||
14 -0.00054848 0.00050933 0.01811082 -0.01654947 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00067565
|
||
17 -0.00054848 0.00050933 0.01811082 -0.01654947 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00205343
|
||
19 -0.00039843 0.00046679 0.01681284 -0.01520898 0.00000000
|
||
20 0.00038047 0.00089902 0.19776003 -0.19463901 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00400578
|
||
23 0.00038047 0.00089902 0.19776003 -0.19463901 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01217441
|
||
25 -0.00137050 -0.00006017 0.19676759 -0.20373198 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.22931617
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.31168068
|
||
28 0.00070608 0.00021942 -0.03980300 -0.01264193 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.10255331
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.10275856
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.69693919
|
||
33 0.00070608 0.00021942 -0.03980300 -0.01264193 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.31230448
|
||
35 0.00141243 0.00049012 -0.08546372 -0.02663866 0.00000000
|
||
36 -0.69157160 -0.74962579 0.07447649 0.06023231 0.00000000
|
||
37 0.00500944 0.00248968 0.16965227 0.18824244 0.00000000
|
||
38 0.00519122 -0.00124807 -1.88874455 -1.90086582 0.00000000
|
||
39 0.02922472 -0.02958637 1.26920057 1.85705628 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.15737233
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.47828702
|
||
42 -0.00068676 0.00000502 0.05860746 -0.01714996 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.56819371
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.72685803
|
||
45 0.00473460 -0.00290282 -0.21181013 0.07089101 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.31570812
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.95950219
|
||
48 0.00395575 -0.00497348 0.13826141 -0.03220421 0.00000000
|
||
49 -0.00054848 -0.00050933 0.01811089 0.01654939 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00067565
|
||
52 -0.00054848 -0.00050933 0.01811089 0.01654939 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00205343
|
||
54 -0.00039842 -0.00046679 0.01681290 0.01520891 0.00000000
|
||
55 0.00038048 -0.00089899 0.19776080 0.19463821 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00400579
|
||
58 0.00038048 -0.00089899 0.19776080 0.19463821 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01217441
|
||
60 -0.00137049 0.00006019 0.19676840 0.20373118 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.22931607
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.31168055
|
||
63 -0.00070607 0.00021947 0.03980297 -0.01264208 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.10255327
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.10275852
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.69693891
|
||
68 -0.00070607 0.00021947 0.03980297 -0.01264208 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.31230436
|
||
70 -0.00141241 0.00049024 0.08546365 -0.02663896 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.13274683 0.00000000 0.00000000 0.28330662
|
||
2 0.00000000 -0.02850562 0.00000000 0.00000000 0.08245587
|
||
3 0.00000000 0.18485623 0.00000000 0.00000000 -0.79694384
|
||
4 0.00000000 -0.13886266 0.00000000 0.00000000 0.81642270
|
||
5 0.47828722 0.00000000 0.21323726 -0.47118297 0.00000000
|
||
6 -0.15737240 0.00000000 0.47118297 0.21323726 0.00000000
|
||
7 0.00000000 -0.40804395 0.00000000 0.00000000 0.60497594
|
||
8 -1.72685874 0.00000000 -0.76930360 1.69990349 0.00000000
|
||
9 0.56819394 0.00000000 -1.69990349 -0.76930360 0.00000000
|
||
10 0.00000000 1.45661457 0.00000000 0.00000000 -2.20132941
|
||
11 0.95950265 0.00000000 0.45506684 -1.00554541 0.00000000
|
||
12 -0.31570827 0.00000000 1.00554541 0.45506684 0.00000000
|
||
13 0.00000000 -0.87003493 0.00000000 0.00000000 1.48468568
|
||
14 0.00000000 0.00192573 0.00000000 0.00000000 0.00645185
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00205343 0.00000000 0.00115755 -0.00255779 0.00000000
|
||
17 0.00000000 0.00192573 0.00000000 0.00000000 0.00645185
|
||
18 0.00067565 0.00000000 0.00255779 0.00115755 0.00000000
|
||
19 0.00000000 -0.00565620 0.00000000 0.00000000 0.00821627
|
||
20 0.00000000 -0.02751199 0.00000000 0.00000000 0.08956096
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01217441 0.00000000 -0.00663797 0.01466770 0.00000000
|
||
23 0.00000000 -0.02751199 0.00000000 0.00000000 0.08956096
|
||
24 -0.00400578 0.00000000 -0.01466770 -0.00663797 0.00000000
|
||
25 0.00000000 -0.00356876 0.00000000 0.00000000 0.05696576
|
||
26 0.69693919 0.00000000 0.30951077 -0.68391521 0.00000000
|
||
27 -0.10255331 0.00000000 0.30585618 0.13841742 0.00000000
|
||
28 0.00000000 -0.26814988 0.00000000 0.00000000 0.38520737
|
||
29 0.31168068 0.00000000 0.13841742 -0.30585618 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.31230448 0.00000000 0.13807052 -0.30508965 0.00000000
|
||
32 -0.22931617 0.00000000 0.68391521 0.30951077 0.00000000
|
||
33 0.00000000 -0.26814988 0.00000000 0.00000000 0.38520737
|
||
34 -0.10275856 0.00000000 0.30508965 0.13807052 0.00000000
|
||
35 0.00000000 -0.59155229 0.00000000 0.00000000 0.86971044
|
||
36 0.00000000 0.13274700 0.00000000 0.00000000 -0.28330668
|
||
37 0.00000000 -0.02850565 0.00000000 0.00000000 -0.08245594
|
||
38 0.00000000 0.18485635 0.00000000 0.00000000 0.79694429
|
||
39 0.00000000 -0.13886265 0.00000000 0.00000000 -0.81642281
|
||
40 0.47828702 0.00000000 -0.21323737 0.47118321 0.00000000
|
||
41 -0.15737233 0.00000000 -0.47118321 -0.21323737 0.00000000
|
||
42 0.00000000 0.40804392 0.00000000 0.00000000 0.60497601
|
||
43 -1.72685803 0.00000000 0.76930399 -1.69990436 0.00000000
|
||
44 0.56819371 0.00000000 1.69990436 0.76930399 0.00000000
|
||
45 0.00000000 -1.45661445 0.00000000 0.00000000 -2.20132966
|
||
46 0.95950219 0.00000000 -0.45506704 1.00554585 0.00000000
|
||
47 -0.31570812 0.00000000 -1.00554585 -0.45506704 0.00000000
|
||
48 0.00000000 0.87003481 0.00000000 0.00000000 1.48468580
|
||
49 0.00000000 0.00192573 0.00000000 0.00000000 -0.00645185
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00205343 0.00000000 0.00115755 -0.00255779 0.00000000
|
||
52 0.00000000 0.00192573 0.00000000 0.00000000 -0.00645185
|
||
53 -0.00067565 0.00000000 0.00255779 0.00115755 0.00000000
|
||
54 0.00000000 -0.00565620 0.00000000 0.00000000 -0.00821627
|
||
55 0.00000000 -0.02751201 0.00000000 0.00000000 -0.08956101
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01217441 0.00000000 -0.00663797 0.01466769 0.00000000
|
||
58 0.00000000 -0.02751201 0.00000000 0.00000000 -0.08956101
|
||
59 0.00400579 0.00000000 -0.01466769 -0.00663797 0.00000000
|
||
60 0.00000000 -0.00356878 0.00000000 0.00000000 -0.05696582
|
||
61 0.69693891 0.00000000 -0.30951092 0.68391555 0.00000000
|
||
62 -0.10255327 0.00000000 -0.30585633 -0.13841749 0.00000000
|
||
63 0.00000000 0.26814986 0.00000000 0.00000000 0.38520741
|
||
64 0.31168055 0.00000000 -0.13841749 0.30585633 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.31230436 0.00000000 -0.13807059 0.30508980 0.00000000
|
||
67 -0.22931607 0.00000000 -0.68391555 -0.30951092 0.00000000
|
||
68 0.00000000 0.26814986 0.00000000 0.00000000 0.38520741
|
||
69 -0.10275852 0.00000000 -0.30508980 -0.13807059 0.00000000
|
||
70 0.00000000 0.59155225 0.00000000 0.00000000 0.86971053
|
||
11 12 13 14 15
|
||
1 1.99676651 2.00122734 0.00000000 0.00000000 0.45793449
|
||
2 0.87856893 1.02890505 0.00000000 0.00000000 0.04974576
|
||
3 -4.54581120 -4.99978703 0.00000000 0.00000000 -0.76015110
|
||
4 0.37872767 0.65535553 0.00000000 0.00000000 0.05104864
|
||
5 0.00000000 0.00000000 -1.40337697 -0.46994013 0.00000000
|
||
6 0.00000000 0.00000000 0.46994013 -1.40337697 0.00000000
|
||
7 0.16828768 -0.17953810 0.00000000 0.00000000 -1.33248804
|
||
8 0.00000000 0.00000000 5.32826491 1.78424299 0.00000000
|
||
9 0.00000000 0.00000000 -1.78424299 5.32826491 0.00000000
|
||
10 -0.61859194 0.67090735 0.00000000 0.00000000 4.96855430
|
||
11 0.00000000 0.00000000 -0.95489025 -0.31975817 0.00000000
|
||
12 0.00000000 0.00000000 0.31975817 -0.95489025 0.00000000
|
||
13 0.20736508 -0.31078948 0.00000000 0.00000000 -0.90739653
|
||
14 0.03819771 0.04339987 0.00000000 0.00000000 0.05894773
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.02646864 0.00886339 0.00000000
|
||
17 0.03819771 0.04339987 0.00000000 0.00000000 0.05894773
|
||
18 0.00000000 0.00000000 -0.00886339 0.02646864 0.00000000
|
||
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27 0.00000000 0.02003088 0.02263930 0.00000000 0.00000000
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29 0.00000000 -0.02263930 0.02003088 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00150159 0.00002271
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31 0.00000000 -0.03483350 0.03082010 0.00000000 0.00000000
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32 0.00000000 0.04479041 0.05062302 0.00000000 0.00000000
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38 0.40356735 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.05638775 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 -0.04603135 0.04072777 0.00000000 0.00000000
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41 0.00000000 0.04072777 0.04603135 0.00000000 0.00000000
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42 0.11269209 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.14207894 -0.12570908 0.00000000 0.00000000
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44 0.00000000 -0.12570908 -0.14207894 0.00000000 0.00000000
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45 -0.14534949 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 -0.03585556 0.03172440 0.00000000 0.00000000
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47 0.00000000 0.03172440 0.03585556 0.00000000 0.00000000
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48 0.00909372 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.43779856 0.00000000 0.00000000 -0.01132728 0.74881040
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50 0.00000000 0.00000000 0.00000000 0.86465177 0.01307962
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51 0.00000000 0.64424625 -0.57001836 0.00000000 0.00000000
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52 -0.43779856 0.00000000 0.00000000 0.01132728 -0.74881040
|
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53 0.00000000 -0.57001836 -0.64424625 0.00000000 0.00000000
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54 0.83963599 0.00000000 0.00000000 0.00000000 0.00000000
|
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55 0.14659789 0.00000000 0.00000000 0.00549553 -0.36329180
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56 0.00000000 0.00000000 0.00000000 -0.41949324 -0.00634569
|
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57 0.00000000 -0.30361347 0.26863215 0.00000000 0.00000000
|
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58 0.14659789 0.00000000 0.00000000 -0.00549553 0.36329180
|
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59 0.00000000 0.26863215 0.30361347 0.00000000 0.00000000
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60 -0.43596140 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.05062321 0.04479057 0.00000000 0.00000000
|
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62 0.00000000 0.02003095 0.02263939 0.00000000 0.00000000
|
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63 0.03316936 0.00000000 0.00000000 0.00001967 -0.00130045
|
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64 0.00000000 -0.02263939 0.02003095 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00150163 -0.00002272
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66 0.00000000 -0.03483362 0.03082021 0.00000000 0.00000000
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67 0.00000000 0.04479057 0.05062321 0.00000000 0.00000000
|
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68 0.03316936 0.00000000 0.00000000 -0.00001967 0.00130045
|
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69 0.00000000 0.03082021 0.03483362 0.00000000 0.00000000
|
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70 0.00532771 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.45019382
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.28859785
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.18332517
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.09446785
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5 0.00000000 0.00000000 0.03334238 0.09854213 0.00000000
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6 0.00000000 0.00000000 0.09854213 -0.03334238 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.34929363
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8 0.00000000 0.00000000 -0.09642193 -0.28497133 0.00000000
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9 0.00000000 0.00000000 -0.28497133 0.09642193 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.34163063
|
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11 0.00000000 0.00000000 0.02552561 0.07543998 0.00000000
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12 0.00000000 0.00000000 0.07543998 -0.02552561 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.46306703
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14 -0.00045402 -0.74992693 0.00000000 0.00000000 0.43620135
|
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15 -0.86594102 0.00052425 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.27958737 -0.82630977 0.00000000
|
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17 0.00045402 0.74992693 0.00000000 0.00000000 0.43620135
|
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18 0.00000000 0.00000000 -0.82630977 0.27958737 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.91918915
|
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20 0.00022208 0.36681853 0.00000000 0.00000000 -0.36623255
|
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21 0.42356555 -0.00025643 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.14308165 0.42287234 0.00000000
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23 -0.00022208 -0.36681853 0.00000000 0.00000000 -0.36623255
|
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24 0.00000000 0.00000000 0.42287234 -0.14308165 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.49565113
|
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26 0.00000000 0.00000000 0.03330604 0.09843474 0.00000000
|
||
27 0.00000000 0.00000000 0.04402135 -0.01489492 0.00000000
|
||
28 0.00000106 0.00174935 0.00000000 0.00000000 0.19611793
|
||
29 0.00000000 0.00000000 0.01489492 0.04402135 0.00000000
|
||
30 0.00201998 -0.00000122 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.02272725 0.06716953 0.00000000
|
||
32 0.00000000 0.00000000 0.09843474 -0.03330604 0.00000000
|
||
33 -0.00000106 -0.00174935 0.00000000 0.00000000 0.19611793
|
||
34 0.00000000 0.00000000 0.06716953 -0.02272725 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.63041370
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.45019393
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.28859788
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.18332506
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09446786
|
||
40 0.00000000 0.00000000 -0.03334234 -0.09854201 0.00000000
|
||
41 0.00000000 0.00000000 -0.09854201 0.03334234 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.34929361
|
||
43 0.00000000 0.00000000 0.09642181 0.28497097 0.00000000
|
||
44 0.00000000 0.00000000 0.28497097 -0.09642181 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.34163036
|
||
46 0.00000000 0.00000000 -0.02552559 -0.07543990 0.00000000
|
||
47 0.00000000 0.00000000 -0.07543990 0.02552559 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.46306701
|
||
49 0.00045402 0.74993809 0.00000000 0.00000000 -0.43620153
|
||
50 0.86595392 -0.00052426 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.27958779 -0.82631101 0.00000000
|
||
52 -0.00045402 -0.74993809 0.00000000 0.00000000 -0.43620153
|
||
53 0.00000000 0.00000000 -0.82631101 0.27958779 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.91918948
|
||
55 -0.00022208 -0.36682394 0.00000000 0.00000000 0.36623261
|
||
56 -0.42357180 0.00025644 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.14308185 0.42287292 0.00000000
|
||
58 0.00022208 0.36682394 0.00000000 0.00000000 0.36623261
|
||
59 0.00000000 0.00000000 0.42287292 -0.14308185 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.49565129
|
||
61 0.00000000 0.00000000 -0.03330600 -0.09843460 0.00000000
|
||
62 0.00000000 0.00000000 -0.04402129 0.01489489 0.00000000
|
||
63 0.00000106 0.00174933 0.00000000 0.00000000 0.19611787
|
||
64 0.00000000 0.00000000 -0.01489489 -0.04402129 0.00000000
|
||
65 0.00201995 -0.00000122 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.02272722 -0.06716943 0.00000000
|
||
67 0.00000000 0.00000000 -0.09843460 0.03330600 0.00000000
|
||
68 -0.00000106 -0.00174933 0.00000000 0.00000000 0.19611787
|
||
69 0.00000000 0.00000000 -0.06716943 0.02272722 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.63041352
|
||
61 62 63 64 65
|
||
1 -5.61535188 10.24771237 9.03076232 0.00000000 0.00000000
|
||
2 1.33836855 -2.18710489 -2.02789567 0.00000000 0.00000000
|
||
3 3.68287630 -6.95902529 -5.98487142 0.00000000 0.00000000
|
||
4 1.50353088 -2.62995660 -2.40786130 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.91201660 0.27627196
|
||
6 0.00000000 0.00000000 0.00000000 0.27627196 0.91201660
|
||
7 0.86838360 0.06212103 0.44754298 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.08127406 -1.84216548
|
||
9 0.00000000 0.00000000 0.00000000 -1.84216548 -6.08127406
|
||
10 -5.63934122 -0.36836356 -3.09805894 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.43451719 0.13162580
|
||
12 0.00000000 0.00000000 0.00000000 0.13162580 0.43451719
|
||
13 0.41735711 -0.01609419 0.23087585 0.00000000 0.00000000
|
||
14 0.22768735 -0.46280834 -0.35089019 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00956909 0.00289871
|
||
17 0.22768735 -0.46280834 -0.35089019 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00289871 0.00956909
|
||
19 0.13325295 -0.38252111 -0.39427454 0.00000000 0.00000000
|
||
20 -0.39046068 0.73273306 0.58105095 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.01230525 -0.00372756
|
||
23 -0.39046068 0.73273306 0.58105095 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00372756 -0.01230525
|
||
25 -0.34796350 0.63866828 0.62704034 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.42079127 1.03624069
|
||
27 0.00000000 0.00000000 0.00000000 0.46342092 1.52982436
|
||
28 1.39310855 0.10347649 0.77582927 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.52982436 0.46342092
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.52422849 0.46172580
|
||
32 0.00000000 0.00000000 0.00000000 1.03624069 3.42079127
|
||
33 1.39310855 0.10347649 0.77582927 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.46172580 1.52422849
|
||
35 3.14685268 0.19587925 1.75963984 0.00000000 0.00000000
|
||
36 -5.61531439 -10.24663807 9.03200463 0.00000000 0.00000000
|
||
37 1.33836057 2.18686395 -2.02816082 0.00000000 0.00000000
|
||
38 3.68285088 6.95831314 -5.98571498 0.00000000 0.00000000
|
||
39 1.50352115 2.62967019 -2.40818020 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.91200999 0.27626996
|
||
41 0.00000000 0.00000000 0.00000000 0.27626996 0.91200999
|
||
42 -0.86838285 0.06206361 -0.44755000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 6.08123151 -1.84215259
|
||
44 0.00000000 0.00000000 0.00000000 -1.84215259 -6.08123151
|
||
45 5.63933686 -0.36796748 3.09810068 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.43451384 0.13162479
|
||
47 0.00000000 0.00000000 0.00000000 0.13162479 0.43451384
|
||
48 -0.41735651 -0.01612370 -0.23087363 0.00000000 0.00000000
|
||
49 0.22768566 0.46276663 -0.35094628 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00956922 -0.00289875
|
||
52 0.22768566 0.46276663 -0.35094628 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00289875 -0.00956922
|
||
54 0.13325151 0.38247379 -0.39432094 0.00000000 0.00000000
|
||
55 -0.39045800 -0.73266403 0.58113976 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.01230540 0.00372760
|
||
58 -0.39045800 -0.73266403 0.58113976 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00372760 0.01230540
|
||
60 -0.34796116 -0.63859352 0.62711776 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.42076759 1.03623351
|
||
62 0.00000000 0.00000000 0.00000000 0.46341771 1.52981377
|
||
63 -1.39310753 0.10337737 -0.77584110 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.52981377 0.46341771
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.52421784 0.46172257
|
||
67 0.00000000 0.00000000 0.00000000 1.03623351 3.42076759
|
||
68 -1.39310753 0.10337737 -0.77584110 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.46172257 1.52421784
|
||
70 -3.14685029 0.19565449 -1.75966200 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.23098084 -53.97018340 -55.00341553
|
||
2 0.00000000 0.00000000 -0.00949762 26.16990376 26.53925374
|
||
3 0.00000000 0.00000000 0.08441226 31.78656520 32.68780071
|
||
4 0.00000000 0.00000000 0.20943376 15.23546528 15.31554010
|
||
5 -0.88119114 0.51535106 0.00000000 0.00000000 0.00000000
|
||
6 0.51535106 0.88119114 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.24467194 0.03979194 0.03623071
|
||
8 5.69101620 -3.32830313 0.00000000 0.00000000 0.00000000
|
||
9 -3.32830313 -5.69101620 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.36434809 -0.10811949 -0.16860548
|
||
11 -0.44762159 0.26178459 0.00000000 0.00000000 0.00000000
|
||
12 0.26178459 0.44762159 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.70610439 -0.00558005 0.08310553
|
||
14 0.00000000 0.00000000 0.03556119 -3.49288643 -3.54188480
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01839591 -0.01075856 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03556119 -3.49288643 -3.54188480
|
||
18 -0.01075856 -0.01839591 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05653041 -3.50354881 -3.56382141
|
||
20 0.00000000 0.00000000 -0.00720340 -3.26127493 -3.39592571
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01969560 0.01151867 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00720340 -3.26127493 -3.39592571
|
||
24 0.01151867 0.01969560 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.01453063 -3.29243841 -3.30930754
|
||
26 -3.16815748 1.85284808 0.00000000 0.00000000 0.00000000
|
||
27 0.82861885 1.41684310 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.80467871 0.00965516 0.03630818
|
||
29 -1.41684310 0.82861885 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.42473558 0.83323465 0.00000000 0.00000000 0.00000000
|
||
32 1.85284808 3.16815748 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.80467871 0.00965516 0.03630818
|
||
34 0.83323465 1.42473558 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.01470674 0.03155326 0.09075067
|
||
36 0.00000000 0.00000000 0.23098160 -53.97016801 55.00343060
|
||
37 0.00000000 0.00000000 0.00949741 26.16989634 -26.53926106
|
||
38 0.00000000 0.00000000 -0.08441272 31.78655605 -32.68780959
|
||
39 0.00000000 0.00000000 -0.20943397 15.23546099 -15.31554436
|
||
40 0.88119663 -0.51535427 0.00000000 0.00000000 0.00000000
|
||
41 -0.51535427 -0.88119663 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.24467273 -0.03979194 0.03623072
|
||
43 -5.69105297 3.32832463 0.00000000 0.00000000 0.00000000
|
||
44 3.32832463 5.69105297 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.36435343 0.10811946 -0.16860553
|
||
46 0.44762421 -0.26178612 0.00000000 0.00000000 0.00000000
|
||
47 -0.26178612 -0.44762421 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.70610478 0.00558007 0.08310553
|
||
49 0.00000000 0.00000000 -0.03556123 -3.49288544 3.54188577
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01839586 -0.01075853 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.03556123 -3.49288544 3.54188577
|
||
53 -0.01075853 -0.01839586 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.05653037 -3.50354781 3.56382239
|
||
55 0.00000000 0.00000000 0.00720347 -3.26127398 3.39592662
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01969553 0.01151863 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00720347 -3.26127398 3.39592662
|
||
59 0.01151863 0.01969553 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.01453062 -3.29243749 3.30930846
|
||
61 3.16817817 -1.85286018 0.00000000 0.00000000 0.00000000
|
||
62 -0.82862426 -1.41685235 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.80468004 -0.00965515 0.03630819
|
||
64 1.41685235 -0.82862426 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.42474480 -0.83324004 0.00000000 0.00000000 0.00000000
|
||
67 -1.85286018 -3.16817817 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.80468004 -0.00965515 0.03630819
|
||
69 -0.83324004 -1.42474480 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.01470974 -0.03155325 0.09075069
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49992890 0.54884275 -0.05079440 0.07267111 0.00000000
|
||
2 -0.00413827 0.02907062 -0.24941105 -0.27576273 0.00000000
|
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58 -0.00231333 -0.36499166 0.00000000 0.00000000 0.36571370
|
||
59 0.00000000 0.00000000 -0.40439769 -0.18389554 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.49242236
|
||
61 0.00000000 0.00000000 0.04326101 -0.09513365 0.00000000
|
||
62 0.00000000 0.00000000 0.04254506 0.01934691 0.00000000
|
||
63 -0.00001117 -0.00176254 0.00000000 0.00000000 0.19500907
|
||
64 0.00000000 0.00000000 0.01934691 -0.04254506 0.00000000
|
||
65 -0.00203521 0.00001290 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.02937411 -0.06459549 0.00000000
|
||
67 0.00000000 0.00000000 0.09513365 0.04326101 0.00000000
|
||
68 0.00001117 0.00176254 0.00000000 0.00000000 0.19500907
|
||
69 0.00000000 0.00000000 0.06459549 0.02937411 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.62642850
|
||
61 62 63 64 65
|
||
1 4.09824048 9.80207159 -10.23395067 -0.00000000 -0.00000000
|
||
2 -0.99478771 -2.20864839 2.17997677 0.00000000 0.00000000
|
||
3 -2.67272994 -6.47617799 6.93359007 0.00000000 0.00000000
|
||
4 -1.09985671 -2.61689725 2.62905378 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.90083998 -0.26864071
|
||
6 0.00000000 0.00000000 0.00000000 0.26864071 -0.90083998
|
||
7 -0.91605975 0.29893346 -0.06741526 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.00000000 6.05236668 1.80488447
|
||
9 0.00000000 0.00000000 0.00000000 -1.80488447 6.05236668
|
||
10 6.02355735 -2.14592501 0.40148064 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.43187500 -0.12879003
|
||
12 0.00000000 0.00000000 0.00000000 0.12879003 -0.43187500
|
||
13 -0.44546118 0.16012146 0.01215923 0.00000000 0.00000000
|
||
14 -0.16886111 -0.38381750 0.46304178 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00954388 -0.00284609
|
||
17 -0.16886111 -0.38381750 0.46304178 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00284609 -0.00954388
|
||
19 -0.06967188 -0.41154690 0.38453216 0.00000000 0.00000000
|
||
20 0.28988476 0.62943970 -0.72459168 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.01223063 0.00364731
|
||
23 0.28988476 0.62943970 -0.72459168 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00364731 0.01223063
|
||
25 0.24117554 0.66779132 -0.63237385 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.40662803 -1.01589516
|
||
27 0.00000000 0.00000000 0.00000000 0.45432213 -1.52349037
|
||
28 -1.49069310 0.54076403 -0.11138389 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.52349037 -0.45432213
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.51793931 -0.45266674
|
||
32 0.00000000 0.00000000 0.00000000 1.01589516 -3.40662803
|
||
33 -1.49069310 0.54076403 -0.11138389 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.45266674 -1.51793931
|
||
35 -3.36822840 1.22852282 -0.21405901 0.00000000 0.00000000
|
||
36 4.09821539 9.79966414 10.23626605 0.00000000 0.00000000
|
||
37 -0.99478239 -2.20813557 -2.18049867 0.00000000 0.00000000
|
||
38 -2.67271300 -6.47454684 -6.93511969 -0.00000000 0.00000000
|
||
39 -1.09985012 -2.61627884 -2.62967195 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.90083200 -0.26863833
|
||
41 0.00000000 0.00000000 0.00000000 0.26863833 -0.90083200
|
||
42 0.91605863 -0.29891721 -0.06748335 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -0.00000000 6.05231498 1.80486905
|
||
44 0.00000000 0.00000000 0.00000000 -1.80486905 6.05231498
|
||
45 -6.02355081 2.14582835 0.40197084 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.43187094 -0.12878882
|
||
47 0.00000000 0.00000000 0.00000000 0.12878882 -0.43187094
|
||
48 0.44546044 -0.16012412 0.01212265 0.00000000 0.00000000
|
||
49 -0.16885998 -0.38370857 -0.46313246 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00954404 0.00284614
|
||
52 -0.16885998 -0.38370857 -0.46313246 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00284614 0.00954404
|
||
54 -0.06967087 -0.41145647 -0.38462912 0.00000000 0.00000000
|
||
55 0.28988299 0.62926922 0.72474040 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.01223080 -0.00364736
|
||
58 0.28988299 0.62926922 0.72474040 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00364736 -0.01223080
|
||
60 0.24117399 0.66764255 0.63253148 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.40659924 -1.01588657
|
||
62 0.00000000 0.00000000 0.00000000 0.45431829 -1.52347749
|
||
63 1.49069152 -0.54073728 -0.11150748 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.52347749 -0.45431829
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.51792636 -0.45266288
|
||
67 0.00000000 0.00000000 0.00000000 1.01588657 -3.40659924
|
||
68 1.49069152 -0.54073728 -0.11150748 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.45266288 -1.51792636
|
||
70 3.36822483 -1.22847126 -0.21433984 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.27877674 -53.97207864 -55.00538554
|
||
2 0.00000000 0.00000000 0.00034970 26.17012687 26.53950189
|
||
3 0.00000000 0.00000000 0.11666768 31.78695612 32.68827041
|
||
4 0.00000000 0.00000000 0.22065145 15.23613183 15.31624784
|
||
5 -0.84689962 0.54564905 0.00000000 0.00000000 0.00000000
|
||
6 0.54564905 0.84689962 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.22994094 0.03986037 0.03628570
|
||
8 5.50849998 -3.54907206 0.00000000 0.00000000 0.00000000
|
||
9 -3.54907206 -5.50849998 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.31905243 -0.10831550 -0.16885094
|
||
11 -0.43266328 0.27876068 0.00000000 0.00000000 0.00000000
|
||
12 0.27876068 0.43266328 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.70087650 -0.00555044 0.08314243
|
||
14 0.00000000 0.00000000 0.03770720 -3.49278529 -3.54178007
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01770823 -0.01140924 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03770720 -3.49278529 -3.54178007
|
||
18 -0.01140924 -0.01770823 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05863352 -3.50345351 -3.56371716
|
||
20 0.00000000 0.00000000 -0.01023073 -3.26103822 -3.39570196
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01896216 0.01221713 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01023073 -3.26103822 -3.39570196
|
||
24 0.01221713 0.01896216 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.01139436 -3.29219793 -3.30909909
|
||
26 -3.06848162 1.97699236 0.00000000 0.00000000 0.00000000
|
||
27 0.88413786 1.37226670 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.79461934 0.00969708 0.03636133
|
||
29 -1.37226670 0.88413786 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.37987290 0.88903846 0.00000000 0.00000000 0.00000000
|
||
32 1.97699236 3.06848162 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.79461934 0.00969708 0.03636133
|
||
34 0.88903846 1.37987290 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.99246472 0.03163310 0.09087050
|
||
36 0.00000000 0.00000000 0.27877800 -53.97206243 55.00540143
|
||
37 0.00000000 0.00000000 -0.00035002 26.17011906 -26.53950959
|
||
38 0.00000000 0.00000000 -0.11666846 31.78694649 -32.68827976
|
||
39 0.00000000 0.00000000 -0.22065179 15.23612732 -15.31625233
|
||
40 0.84690605 -0.54565319 0.00000000 0.00000000 0.00000000
|
||
41 -0.54565319 -0.84690605 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.22994189 -0.03986037 0.03628571
|
||
43 -5.50854341 3.54910004 0.00000000 0.00000000 0.00000000
|
||
44 3.54910004 5.50854341 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.31905892 0.10831547 -0.16885099
|
||
46 0.43266638 -0.27876267 0.00000000 0.00000000 0.00000000
|
||
47 -0.27876267 -0.43266638 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.70087698 0.00555047 0.08314243
|
||
49 0.00000000 0.00000000 -0.03770727 -3.49278425 3.54178110
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01770817 -0.01140920 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.03770727 -3.49278425 3.54178110
|
||
53 -0.01140920 -0.01770817 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.05863349 -3.50345246 3.56371819
|
||
55 0.00000000 0.00000000 0.01023083 -3.26103721 3.39570292
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01896208 0.01221708 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01023083 -3.26103721 3.39570292
|
||
59 0.01221708 0.01896208 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.01139432 -3.29219696 3.30910006
|
||
61 3.06850607 -1.97700811 0.00000000 0.00000000 0.00000000
|
||
62 -0.88414491 -1.37227763 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.79462095 -0.00969708 0.03636133
|
||
64 1.37227763 -0.88414491 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.37988380 -0.88904548 0.00000000 0.00000000 0.00000000
|
||
67 -1.97700811 -3.06850607 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.79462095 -0.00969708 0.03636133
|
||
69 -0.88904548 -1.37988380 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.99246836 -0.03163308 0.09087052
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.54019515
|
||
2 -0.46164514
|
||
3 0.24356839
|
||
4 0.25826573
|
||
5 0.42531224
|
||
6 0.42531224
|
||
7 0.42740543
|
||
8 0.53958003
|
||
9 0.53958003
|
||
10 0.76588101
|
||
11 1.09191327
|
||
12 1.17459099
|
||
13 1.79364108
|
||
14 1.79364108
|
||
15 1.84055620
|
||
16 1.84540550
|
||
17 1.84540550
|
||
18 1.90408896
|
||
19 1.99789126
|
||
20 1.99789126
|
||
21 2.00695036
|
||
22 2.05718852
|
||
23 2.05718852
|
||
24 2.07931276
|
||
25 2.07931276
|
||
26 2.20531488
|
||
27 2.20531488
|
||
28 2.66000468
|
||
29 3.08824430
|
||
30 3.09025939
|
||
31 4.36001048
|
||
32 4.41647873
|
||
33 4.41647873
|
||
34 4.46850108
|
||
35 4.46850108
|
||
36 4.69978669
|
||
37 6.03851640
|
||
38 6.04868611
|
||
39 6.04868611
|
||
40 6.05473670
|
||
41 6.05473670
|
||
42 6.05647484
|
||
43 6.05647484
|
||
44 6.05659329
|
||
45 6.05659329
|
||
46 6.05734285
|
||
47 6.05734285
|
||
48 6.07149076
|
||
49 6.07149076
|
||
50 6.13133748
|
||
51 8.03083130
|
||
52 8.06594092
|
||
53 8.06594092
|
||
54 8.11608635
|
||
55 8.11608635
|
||
56 8.13094375
|
||
57 8.13094375
|
||
58 8.20834894
|
||
59 8.20834894
|
||
60 8.55352827
|
||
61 9.62713318
|
||
62 9.66559873
|
||
63 9.66752140
|
||
64 9.69177310
|
||
65 9.69177310
|
||
66 9.72497269
|
||
67 9.72497269
|
||
68 9.89160252
|
||
69 22.26401891
|
||
70 22.91539592
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01933426
|
||
2 0.09554108
|
||
3 0.34071462
|
||
4 0.37017673
|
||
5 0.49224482
|
||
6 0.49224482
|
||
7 0.52037427
|
||
8 0.60747716
|
||
9 0.60747716
|
||
10 0.82904225
|
||
11 1.19833201
|
||
12 1.26221913
|
||
13 1.86468510
|
||
14 1.86468510
|
||
15 1.89096327
|
||
16 1.91296945
|
||
17 1.91296945
|
||
18 1.97501818
|
||
19 2.04475261
|
||
20 2.04475261
|
||
21 2.06830592
|
||
22 2.10254624
|
||
23 2.10254624
|
||
24 2.12451467
|
||
25 2.12451467
|
||
26 2.25066784
|
||
27 2.25066784
|
||
28 2.70360091
|
||
29 3.16398970
|
||
30 3.16477325
|
||
31 4.40870131
|
||
32 4.46566508
|
||
33 4.46566508
|
||
34 4.51706538
|
||
35 4.51706538
|
||
36 4.74696791
|
||
37 6.07109508
|
||
38 6.08108820
|
||
39 6.08108820
|
||
40 6.08694237
|
||
41 6.08694237
|
||
42 6.08863024
|
||
43 6.08863024
|
||
44 6.08874489
|
||
45 6.08874489
|
||
46 6.08946970
|
||
47 6.08946970
|
||
48 6.10350053
|
||
49 6.10350053
|
||
50 6.16329459
|
||
51 8.07652374
|
||
52 8.11133051
|
||
53 8.11133051
|
||
54 8.16104537
|
||
55 8.16104537
|
||
56 8.17577405
|
||
57 8.17577405
|
||
58 8.25263250
|
||
59 8.25263250
|
||
60 8.59553725
|
||
61 9.67511161
|
||
62 9.72694271
|
||
63 9.72828936
|
||
64 9.73572103
|
||
65 9.73572103
|
||
66 9.76855635
|
||
67 9.76855635
|
||
68 9.93369798
|
||
69 22.27639794
|
||
70 22.92786211
|
||
|
||
Total CPU time for UHF = 1.196 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.520 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 | 0.722221 | 19.652622 |
|
||
| 2 | 0.737066 | 20.056600 |
|
||
| 3 | 0.814418 | 22.161440 |
|
||
| 4 | 0.821090 | 22.343004 |
|
||
| 5 | 0.909117 | 24.738331 |
|
||
| 6 | 0.909117 | 24.738331 |
|
||
| 7 | 0.925838 | 25.193333 |
|
||
| 8 | 0.981020 | 26.694922 |
|
||
| 9 | 0.981020 | 26.694922 |
|
||
| 10 | 1.010420 | 27.494925 |
|
||
| 11 | 1.060505 | 28.857813 |
|
||
| 12 | 1.060505 | 28.857813 |
|
||
| 13 | 1.111826 | 30.254319 |
|
||
| 14 | 1.111826 | 30.254319 |
|
||
| 15 | 1.266142 | 34.453483 |
|
||
| 16 | 1.333058 | 36.274362 |
|
||
| 17 | 1.591505 | 43.307056 |
|
||
| 18 | 1.636702 | 44.536921 |
|
||
| 19 | 1.709659 | 46.522177 |
|
||
| 20 | 1.756883 | 47.807229 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.699459 0.526112| 0.107589 -0.848361| 0.961486 0.980454| -14.596014 -0.305667|
|
||
| 2| -12.562004 2.599805| 0.004271 -0.790691| 0.964595 0.981462| -12.557885 1.823772|
|
||
| 3| 6.627833 9.271317| -0.155902 -0.860347| 0.994228 0.973740| 6.472831 8.433563|
|
||
| 4| 7.027768 10.073022| -0.136199 -1.073850| 0.994835 0.966956| 6.892273 9.034656|
|
||
| 5| 11.573336 13.394664| -0.313755 -0.593578| 0.989698 0.978928| 11.262813 12.813594|
|
||
| 6| 11.573336 13.394664| -0.313755 -0.593578| 0.989698 0.978928| 11.262813 12.813594|
|
||
| 7| 11.630294 14.160105| -0.416434 -0.812710| 0.986401 0.971079| 11.219523 13.370899|
|
||
| 8| 14.682721 16.530296| -0.347585 -0.658962| 0.988712 0.973074| 14.339059 15.889077|
|
||
| 9| 14.682721 16.530296| -0.347585 -0.658962| 0.988712 0.973074| 14.339059 15.889077|
|
||
| 10| 20.840684 22.559389| -0.477165 -1.173744| 0.981509 0.419231| 20.372341 22.067319|
|
||
| 11| 29.712474 32.608275| -0.193901 1.518107| 0.367671 0.083657| 29.641182 32.735275|
|
||
| 12| 31.962249 34.346732| -0.240900 -1.510857| 0.289823 0.186433| 31.892430 34.065059|
|
||
| 13| 48.807460 50.740666| -0.761863 -0.917774| 0.930322 0.913340| 48.098681 49.902426|
|
||
| 14| 48.807460 50.740666| -0.761863 -0.917774| 0.930322 0.913340| 48.098681 49.902426|
|
||
| 15| 50.084085 51.455731| -0.467610 -0.441598| 0.715460 0.856069| 49.749529 51.077693|
|
||
| 16| 50.216041 52.054550| -0.593280 -0.747190| 0.665423 0.659284| 49.821259 51.561939|
|
||
| 17| 50.216041 52.054550| -0.593280 -0.747190| 0.665423 0.659284| 49.821259 51.561939|
|
||
| 18| 51.812900 53.742982| -1.111664 -1.265614| 0.776342 0.826078| 50.949868 52.697486|
|
||
| 19| 54.365390 55.640553| -0.277398 -0.351902| 0.877429 0.854841| 54.121993 55.339732|
|
||
| 20| 54.365390 55.640553| -0.277398 -0.351902| 0.877429 0.854841| 54.121993 55.339732|
|
||
| 21| 54.611901 56.281471| -0.862913 -0.877489| 0.743907 0.810721| 53.969974 55.570072|
|
||
| 22| 55.978951 57.213197| -0.561668 -0.661017| 0.952619 0.947570| 55.443895 56.586838|
|
||
| 23| 55.978951 57.213197| -0.561668 -0.661017| 0.952619 0.947570| 55.443895 56.586838|
|
||
| 24| 56.580982 57.810989| -0.579543 -0.680672| 0.951310 0.946031| 56.029657 57.167053|
|
||
| 25| 56.580982 57.810989| -0.579543 -0.680672| 0.951310 0.946031| 56.029657 57.167053|
|
||
| 26| 60.009675 61.243792| -0.896104 -0.865375| 0.701606 0.611501| 59.380962 60.714614|
|
||
| 27| 60.009675 61.243792| -0.896104 -0.865375| 0.701606 0.611501| 59.380962 60.714614|
|
||
| 28| 72.382414 73.568728| -2.825289 -2.737083| 0.196458 0.175278| 71.827365 73.088978|
|
||
| 29| 84.035408 86.096545| -0.200015 0.610394| 0.419148 0.218697| 83.951572 86.230037|
|
||
| 30| 84.090241 86.117867| -0.093784 -0.136561| 0.613853 0.448698| 84.032671 86.056592|
|
||
| 31| 118.641928 119.966873| 0.855876 -1.230782| 0.115170 0.331213| 118.740499 119.559222|
|
||
| 32| 120.178508 121.516936| -0.603164 -0.634238| 0.823635 0.841839| 119.681721 120.983010|
|
||
| 33| 120.178508 121.516936| -0.603164 -0.634238| 0.823635 0.841839| 119.681721 120.983010|
|
||
| 34| 121.594108 122.915610| -0.723175 -0.744594| 0.760414 0.776087| 121.044196 122.337740|
|
||
| 35| 121.594108 122.915610| -0.723175 -0.744594| 0.760414 0.776087| 121.044196 122.337740|
|
||
| 36| 127.887710 129.171576| -0.940319 -1.057962| 0.916867 0.896515| 127.025563 128.223097|
|
||
| 37| 164.316401 165.202912| -0.627959 -0.689569| 0.910371 0.938281| 163.744726 164.555902|
|
||
| 38| 164.593133 165.474838| -0.754043 -0.781936| 0.912681 0.946556| 163.904932 164.734692|
|
||
| 39| 164.593133 165.474838| -0.754043 -0.781936| 0.912681 0.946556| 163.904932 164.734692|
|
||
| 40| 164.757778 165.634139| -0.781182 -0.820326| 0.959237 0.957025| 164.008439 164.849066|
|
||
| 41| 164.757778 165.634139| -0.781182 -0.820326| 0.959237 0.957025| 164.008439 164.849066|
|
||
| 42| 164.805075 165.680068| -0.779609 -0.819187| 0.959916 0.957707| 164.056715 164.895527|
|
||
| 43| 164.805075 165.680068| -0.779609 -0.819187| 0.959916 0.957707| 164.056715 164.895527|
|
||
| 44| 164.808298 165.683188| -0.779551 -0.819120| 0.959902 0.957694| 164.060005 164.898721|
|
||
| 45| 164.808298 165.683188| -0.779551 -0.819120| 0.959902 0.957694| 164.060005 164.898721|
|
||
| 46| 164.828694 165.702911| -0.784063 -0.823100| 0.958986 0.956779| 164.076789 164.915386|
|
||
| 47| 164.828694 165.702911| -0.784063 -0.823100| 0.958986 0.956779| 164.076789 164.915386|
|
||
| 48| 165.213679 166.084709| -0.771421 -0.807359| 0.953717 0.949524| 164.477962 165.318102|
|
||
| 49| 165.213679 166.084709| -0.771421 -0.807359| 0.953717 0.949524| 164.477962 165.318102|
|
||
| 50| 166.842191 167.711788| -0.802095 -0.922430| 0.891102 0.770291| 166.127442 167.001249|
|
||
| 51| 218.530051 219.773405| -1.632075 -1.728072| 0.809498 0.799970| 217.208890 218.391000|
|
||
| 52| 219.485432 220.720546| -1.952944 -2.036703| 0.884963 0.881555| 217.757148 218.925080|
|
||
| 53| 219.485432 220.720546| -1.952944 -2.036703| 0.884963 0.881555| 217.757148 218.925080|
|
||
| 54| 220.849959 222.073356| -2.186841 -2.282942| 0.869982 0.863144| 218.947447 220.102848|
|
||
| 55| 220.849959 222.073356| -2.186841 -2.282942| 0.869982 0.863144| 218.947447 220.102848|
|
||
| 56| 221.254249 222.474144| -2.240165 -2.339218| 0.863478 0.856041| 219.319915 220.471677|
|
||
| 57| 221.254249 222.474144| -2.240165 -2.339218| 0.863478 0.856041| 219.319915 220.471677|
|
||
| 58| 223.360551 224.565569| -2.479810 -2.597102| 0.820780 0.807759| 221.325173 222.467737|
|
||
| 59| 223.360551 224.565569| -2.479810 -2.597102| 0.820780 0.807759| 221.325173 222.467737|
|
||
| 60| 232.753360 233.896482| -1.799676 2.187972| 0.114581 0.071623| 232.547151 234.053190|
|
||
| 61| 261.967637 263.273197| -1.818318 -1.740086| 0.908259 0.908328| 260.316133 261.692627|
|
||
| 62| 263.014338 264.683593| -2.740453 -2.751505| 0.849879 0.863558| 260.685283 262.307508|
|
||
| 63| 263.066657 264.720237| -2.472434 -2.903543| 0.877084 0.860273| 260.898125 262.222396|
|
||
| 64| 263.726579 264.922463| -1.645663 -1.714119| 0.895079 0.895301| 262.253581 263.387810|
|
||
| 65| 263.726579 264.922463| -1.645663 -1.714119| 0.895079 0.895301| 262.253581 263.387810|
|
||
| 66| 264.629986 265.815958| -1.732019 -1.782461| 0.872817 0.869424| 263.118250 264.266243|
|
||
| 67| 264.629986 265.815958| -1.732019 -1.782461| 0.872817 0.869424| 263.118250 264.266243|
|
||
| 68| 269.164214 270.309690| -1.894961 -2.003257| 0.828622 0.861261| 267.594008 268.584363|
|
||
| 69| 605.834813 606.171664| -0.826000 -0.828833| 0.973855 0.973649| 605.030409 605.364671|
|
||
| 70| 623.559684 623.898907| -2.470723 -2.456038| 0.638004 0.626540| 621.983354 622.360101|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.305667 eV
|
||
UG0W0 HOMO-LUMO gap : -0.305667 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.023427 au
|
||
RPA@UG0W0 correlation energy: -0.028764 au
|
||
GM@UG0W0 total energy : -1.049707 au
|
||
GM@UG0W0 correlation energy: -0.055043 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW |