2703 lines
197 KiB
Plaintext
2703 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000097 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.415234 seconds
|
||
|
||
******************************************************************************************
|
||
* QuAcK QuAcK QuAcK *
|
||
* __ __ __ __ __ __ __ __ __ *
|
||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||
*|--------------------------------------------------------------------------------------|*
|
||
******************************************************************************************
|
||
|
||
----------------------
|
||
Number of atoms 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of spin-up electron 1
|
||
Number of spin-down electron 1
|
||
Total number of electron 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of core electron 0
|
||
Number of Rydberg electron 0
|
||
----------------------
|
||
|
||
------------------
|
||
Molecular geometry
|
||
------------------
|
||
Atom n. 1
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
||
Atom n. 2
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 0.9448630627
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 1.0583544214
|
||
------------------
|
||
|
||
Gaussian basis set
|
||
------------------
|
||
Atom n. 1
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
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
|
||
------------------
|
||
Atom n. 2
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
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
|
||
------------------
|
||
|
||
------------------
|
||
Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.163 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.9836700835 | -0.9030820107 | 1.000000 |
|
||
| 2 | -1.0598667387 | -0.7821407122 | 0.031283 |
|
||
| 3 | -1.0636074280 | -0.7629942593 | 0.014394 |
|
||
| 4 | -1.0643455474 | -0.7596543172 | 0.007989 |
|
||
| 5 | -1.0645818111 | -0.7589947596 | 0.004601 |
|
||
| 6 | -1.0646628851 | -0.7588483627 | 0.002687 |
|
||
| 7 | -1.0646909967 | -0.7588127272 | 0.001578 |
|
||
| 8 | -1.0647007622 | -0.7588034228 | 0.000929 |
|
||
| 9 | -1.0647041558 | -0.7588008558 | 0.000547 |
|
||
| 10 | -1.0647053352 | -0.7588001148 | 0.000322 |
|
||
| 11 | -1.0647057451 | -0.7587998926 | 0.000190 |
|
||
| 12 | -1.0647058876 | -0.7587998238 | 0.000112 |
|
||
| 13 | -1.0647059371 | -0.7587998019 | 0.000066 |
|
||
| 14 | -1.0647059543 | -0.7587997947 | 0.000039 |
|
||
| 15 | -1.0647059603 | -0.7587997924 | 0.000023 |
|
||
| 16 | -1.0647059624 | -0.7587997916 | 0.000014 |
|
||
| 17 | -1.0647059631 | -0.7587997913 | 0.000008 |
|
||
| 18 | -1.0647059633 | -0.7587997912 | 0.000005 |
|
||
| 19 | -1.0647059634 | -0.7587997912 | 0.000003 |
|
||
| 20 | -1.0647059635 | -0.7587997912 | 0.000002 |
|
||
| 21 | -1.0647059635 | -0.7587997912 | 0.000001 |
|
||
| 22 | -1.0647059635 | -0.7587997912 | 0.000001 |
|
||
| 23 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
| 24 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
| 25 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
| 26 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -2.8818601761 au
|
||
One-electron a energy: -1.4409300880 au
|
||
One-electron b energy: -1.4409300880 au
|
||
Kinetic energy: 1.4560447098 au
|
||
Kinetic a energy: 0.7280223549 au
|
||
Kinetic b energy: 0.7280223549 au
|
||
Potential energy: -4.3379048858 au
|
||
Potential a energy: -2.1689524429 au
|
||
Potential b energy: -2.1689524429 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.7587997912 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.7587997912 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 1.5175995824 au
|
||
Hartree aa energy: 0.3793998956 au
|
||
Hartree ab energy: 0.7587997912 au
|
||
Hartree bb energy: 0.3793998956 au
|
||
Exchange energy: -0.7587997912 au
|
||
Exchange a energy: -0.3793998956 au
|
||
Exchange b energy: -0.3793998956 au
|
||
-------------------------------------------------
|
||
Electronic energy: -2.1230603849 au
|
||
Nuclear repulsion: 1.0583544214 au
|
||
UHF energy: -1.0647059635 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -18.561711 eV
|
||
UHF LUMO a energy: 4.474114 eV
|
||
UHF HOMOa-LUMOa gap: 23.035825 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -18.561711 eV
|
||
UHF LUMO b energy: 4.474114 eV
|
||
UHF HOMOb-LUMOb gap : 23.035825 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.000000
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.02978501 -0.27082979 -0.03618255 0.00000000 0.00000000
|
||
2 -0.05879571 0.39035418 -0.01808022 0.00000000 0.00000000
|
||
3 -0.27466760 4.64165644 -1.38545759 0.00000000 0.00000000
|
||
4 -0.24203975 -4.55071976 1.08466136 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.10517173 0.43458006
|
||
6 0.00000000 0.00000000 0.00000000 0.43458006 0.10517173
|
||
7 0.01330926 0.05168823 0.04434266 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490901
|
||
9 0.00000000 0.00000000 0.00000000 -1.56490901 -0.37872005
|
||
10 -0.01146888 0.15878628 -0.10906220 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.18868802 0.77967771
|
||
12 0.00000000 0.00000000 0.00000000 0.77967771 0.18868802
|
||
13 0.01030052 0.86007539 0.17668472 0.00000000 0.00000000
|
||
14 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00022449 -0.00092760
|
||
17 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00092760 -0.00022449
|
||
19 0.00368355 0.01142835 0.05164060 0.00000000 0.00000000
|
||
20 0.00245721 -0.15610519 0.17700023 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00296320 0.01224422
|
||
23 0.00245721 -0.15610519 0.17700023 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01224422 0.00296320
|
||
25 -0.00487555 -0.04967582 0.31583314 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.15459017 0.63878199
|
||
27 0.00000000 0.00000000 0.00000000 0.28567199 0.06913483
|
||
28 0.00317304 -0.00232031 0.02886929 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.06913483 0.28567199
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.07049129 0.29127703
|
||
32 0.00000000 0.00000000 0.00000000 0.63878199 0.15459017
|
||
33 0.00317304 -0.00232031 0.02886929 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.29127703 0.07049129
|
||
35 0.00700910 0.02791564 0.11791812 0.00000000 0.00000000
|
||
36 1.02978476 0.27082997 -0.03618258 0.00000000 0.00000000
|
||
37 -0.05879580 -0.39035422 -0.01808002 0.00000000 0.00000000
|
||
38 -0.27466789 -4.64165692 -1.38545549 0.00000000 0.00000000
|
||
39 -0.24203987 4.55072007 1.08465956 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.10517172 0.43458004
|
||
41 0.00000000 0.00000000 0.00000000 0.43458004 0.10517172
|
||
42 -0.01330927 0.05168821 -0.04434268 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490900
|
||
44 0.00000000 0.00000000 0.00000000 -1.56490900 -0.37872005
|
||
45 0.01146889 0.15878632 0.10906212 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.18868796 0.77967746
|
||
47 0.00000000 0.00000000 0.00000000 0.77967746 0.18868796
|
||
48 -0.01030051 0.86007528 -0.17668510 0.00000000 0.00000000
|
||
49 0.00079979 0.02258369 0.02034431 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00022449 0.00092761
|
||
52 0.00079979 0.02258369 0.02034431 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00092761 0.00022449
|
||
54 0.00368355 -0.01142833 0.05164060 0.00000000 0.00000000
|
||
55 0.00245720 0.15610524 0.17700017 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00296319 -0.01224418
|
||
58 0.00245720 0.15610524 0.17700017 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01224418 -0.00296319
|
||
60 -0.00487556 0.04967592 0.31583312 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.15459016 0.63878196
|
||
62 0.00000000 0.00000000 0.00000000 0.28567198 0.06913482
|
||
63 -0.00317304 -0.00232032 -0.02886929 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.06913482 0.28567198
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.07049128 0.29127701
|
||
67 0.00000000 0.00000000 0.00000000 0.63878196 0.15459016
|
||
68 -0.00317304 -0.00232032 -0.02886929 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.29127701 0.07049128
|
||
70 -0.00700910 0.02791559 -0.11791813 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.04392114 0.34648361 0.00000000 0.00000000 -1.79975999
|
||
2 1.86617835 -0.62510654 0.00000000 0.00000000 -0.46408172
|
||
3 16.26671025 -1.51015548 0.00000000 0.00000000 3.95258725
|
||
4 -4.59569221 0.48362394 0.00000000 0.00000000 -0.21471340
|
||
5 0.00000000 0.00000000 -0.39666613 0.05486059 0.00000000
|
||
6 0.00000000 0.00000000 0.05486059 0.39666613 0.00000000
|
||
7 0.07259541 0.29020811 0.00000000 0.00000000 -0.01382898
|
||
8 0.00000000 0.00000000 0.37293214 -0.05157807 0.00000000
|
||
9 0.00000000 0.00000000 -0.05157807 -0.37293214 0.00000000
|
||
10 0.91852429 -0.80012555 0.00000000 0.00000000 -0.12598787
|
||
11 0.00000000 0.00000000 -3.22221326 0.44564558 0.00000000
|
||
12 0.00000000 0.00000000 0.44564558 3.22221326 0.00000000
|
||
13 3.02131558 2.43828721 0.00000000 0.00000000 0.83803720
|
||
14 -0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.06708002 0.00927745 0.00000000
|
||
17 -0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
18 0.00000000 0.00000000 0.00927745 0.06708002 0.00000000
|
||
19 0.04167435 0.05532840 0.00000000 0.00000000 -0.16112626
|
||
20 -0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.73031754 0.10100597 0.00000000
|
||
23 -0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
24 0.00000000 0.00000000 0.10100597 0.73031754 0.00000000
|
||
25 0.01335850 0.78288761 0.00000000 0.00000000 -0.78354172
|
||
26 0.00000000 0.00000000 -0.48659489 0.06729811 0.00000000
|
||
27 0.00000000 0.00000000 0.03009663 0.21761185 0.00000000
|
||
28 -0.04893720 0.17679641 0.00000000 0.00000000 0.00082211
|
||
29 0.00000000 0.00000000 -0.21761185 0.03009663 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.32800783 0.04536485 0.00000000
|
||
32 0.00000000 0.00000000 0.06729811 0.48659489 0.00000000
|
||
33 -0.04893720 0.17679641 0.00000000 0.00000000 0.00082211
|
||
34 0.00000000 0.00000000 0.04536485 0.32800783 0.00000000
|
||
35 -0.01020973 0.53013177 0.00000000 0.00000000 -0.12476872
|
||
36 0.04392100 0.34648359 0.00000000 0.00000000 -1.79975975
|
||
37 -1.86617826 -0.62510711 0.00000000 0.00000000 -0.46408594
|
||
38 -16.26671050 -1.51015887 0.00000000 0.00000000 3.95256603
|
||
39 4.59569235 0.48362425 0.00000000 0.00000000 -0.21471224
|
||
40 0.00000000 0.00000000 0.39666619 -0.05486059 0.00000000
|
||
41 0.00000000 0.00000000 -0.05486059 -0.39666619 0.00000000
|
||
42 0.07259541 -0.29020810 0.00000000 0.00000000 0.01382903
|
||
43 0.00000000 0.00000000 -0.37293239 0.05157811 0.00000000
|
||
44 0.00000000 0.00000000 0.05157811 0.37293239 0.00000000
|
||
45 0.91852428 0.80012575 0.00000000 0.00000000 0.12598943
|
||
46 0.00000000 0.00000000 3.22221335 -0.44564559 0.00000000
|
||
47 0.00000000 0.00000000 -0.44564559 -3.22221335 0.00000000
|
||
48 3.02131577 -2.43828636 0.00000000 0.00000000 -0.83803159
|
||
49 0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.06708002 0.00927745 0.00000000
|
||
52 0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
53 0.00000000 0.00000000 0.00927745 0.06708002 0.00000000
|
||
54 -0.04167434 0.05532839 0.00000000 0.00000000 -0.16112631
|
||
55 0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.73031755 0.10100597 0.00000000
|
||
58 0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
59 0.00000000 0.00000000 0.10100597 0.73031755 0.00000000
|
||
60 -0.01335845 0.78288753 0.00000000 0.00000000 -0.78354245
|
||
61 0.00000000 0.00000000 0.48659499 -0.06729812 0.00000000
|
||
62 0.00000000 0.00000000 -0.03009664 -0.21761189 0.00000000
|
||
63 -0.04893720 -0.17679642 0.00000000 0.00000000 -0.00082214
|
||
64 0.00000000 0.00000000 0.21761189 -0.03009664 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.32800787 -0.04536486 0.00000000
|
||
67 0.00000000 0.00000000 -0.06729812 -0.48659499 0.00000000
|
||
68 -0.04893720 -0.17679642 0.00000000 0.00000000 -0.00082214
|
||
69 0.00000000 0.00000000 -0.04536486 -0.32800787 0.00000000
|
||
70 -0.01020973 -0.53013177 0.00000000 0.00000000 0.12476872
|
||
11 12 13 14 15
|
||
1 0.27471914 1.63788078 0.00000000 0.00000000 0.00000000
|
||
2 -16.90306523 7.42420975 0.00000000 0.00000000 0.00000000
|
||
3 -76.21098051 15.13930063 0.00000000 0.00000000 0.00000000
|
||
4 2.65710505 1.87354617 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 1.27951878 0.07065952 0.00000000
|
||
6 0.00000000 0.00000000 0.07065952 -1.27951878 0.00000000
|
||
7 -0.10500065 -0.16736568 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -4.92071215 -0.27173900 0.00000000
|
||
9 0.00000000 0.00000000 -0.27173900 4.92071215 0.00000000
|
||
10 -5.88817441 1.62796115 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.89521867 0.04943712 0.00000000
|
||
12 0.00000000 0.00000000 0.04943712 -0.89521867 0.00000000
|
||
13 -21.21557585 6.67221311 0.00000000 0.00000000 0.00000000
|
||
14 0.09085135 0.10763520 0.00000000 0.00000000 -0.07668410
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000882
|
||
16 0.00000000 0.00000000 -0.00654586 -0.00036149 0.00000000
|
||
17 0.09085135 0.10763520 0.00000000 0.00000000 0.07668410
|
||
18 0.00000000 0.00000000 -0.00036149 0.00654586 0.00000000
|
||
19 -0.15844308 -0.01753359 0.00000000 0.00000000 0.00000000
|
||
20 -0.60436413 1.62652780 0.00000000 0.00000000 0.50510023
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00005811
|
||
22 0.00000000 0.00000000 0.05143130 0.00284022 0.00000000
|
||
23 -0.60436413 1.62652780 0.00000000 0.00000000 -0.50510023
|
||
24 0.00000000 0.00000000 0.00284022 -0.05143130 0.00000000
|
||
25 -3.23666287 2.36942817 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 1.93230879 0.10670887 0.00000000
|
||
27 0.00000000 0.00000000 0.04772166 -0.86415476 0.00000000
|
||
28 0.05820140 0.09565224 0.00000000 0.00000000 -0.01436920
|
||
29 0.00000000 0.00000000 0.86415476 0.04772166 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000165
|
||
31 0.00000000 0.00000000 0.89217662 0.04926912 0.00000000
|
||
32 0.00000000 0.00000000 0.10670887 -1.93230879 0.00000000
|
||
33 0.05820140 0.09565224 0.00000000 0.00000000 0.01436920
|
||
34 0.00000000 0.00000000 0.04926912 -0.89217662 0.00000000
|
||
35 -0.03281690 0.05701702 0.00000000 0.00000000 0.00000000
|
||
36 -0.27471970 -1.63788106 0.00000000 0.00000000 0.00000000
|
||
37 16.90306505 -7.42420978 0.00000000 0.00000000 0.00000000
|
||
38 76.21098157 -15.13930023 0.00000000 0.00000000 0.00000000
|
||
39 -2.65710507 -1.87354613 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 1.27951873 0.07065952 0.00000000
|
||
41 0.00000000 0.00000000 0.07065952 -1.27951873 0.00000000
|
||
42 -0.10500065 -0.16736569 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -4.92071217 -0.27173900 0.00000000
|
||
44 0.00000000 0.00000000 -0.27173900 4.92071217 0.00000000
|
||
45 -5.88817435 1.62796124 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.89521838 0.04943710 0.00000000
|
||
47 0.00000000 0.00000000 0.04943710 -0.89521838 0.00000000
|
||
48 -21.21557621 6.67221299 0.00000000 0.00000000 0.00000000
|
||
49 -0.09085136 -0.10763520 0.00000000 0.00000000 -0.07668410
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000882
|
||
51 0.00000000 0.00000000 0.00654587 0.00036149 0.00000000
|
||
52 -0.09085136 -0.10763520 0.00000000 0.00000000 0.07668410
|
||
53 0.00000000 0.00000000 0.00036149 -0.00654587 0.00000000
|
||
54 0.15844303 0.01753357 0.00000000 0.00000000 0.00000000
|
||
55 0.60436392 -1.62652789 0.00000000 0.00000000 0.50510017
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00005811
|
||
57 0.00000000 0.00000000 -0.05143113 -0.00284021 0.00000000
|
||
58 0.60436392 -1.62652789 0.00000000 0.00000000 -0.50510017
|
||
59 0.00000000 0.00000000 -0.00284021 0.05143113 0.00000000
|
||
60 3.23666271 -2.36942824 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 1.93230874 0.10670887 0.00000000
|
||
62 0.00000000 0.00000000 0.04772166 -0.86415474 0.00000000
|
||
63 0.05820140 0.09565223 0.00000000 0.00000000 0.01436921
|
||
64 0.00000000 0.00000000 0.86415474 0.04772166 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000165
|
||
66 0.00000000 0.00000000 0.89217657 0.04926912 0.00000000
|
||
67 0.00000000 0.00000000 0.10670887 -1.93230874 0.00000000
|
||
68 0.05820140 0.09565223 0.00000000 0.00000000 -0.01436921
|
||
69 0.00000000 0.00000000 0.04926912 -0.89217657 0.00000000
|
||
70 -0.03281688 0.05701701 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.03679586 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 -2.30755219 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 -1.76259914 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.43922641 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.33062649 0.11487754 0.00000000
|
||
6 0.00000000 0.00000000 0.11487754 0.33062649 0.00000000
|
||
7 0.00000000 0.20814348 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -2.64627400 0.91945884 0.00000000
|
||
9 0.00000000 0.00000000 0.91945884 2.64627400 0.00000000
|
||
10 0.00000000 0.01021183 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -3.13665869 1.08984502 0.00000000
|
||
12 0.00000000 0.00000000 1.08984502 3.13665869 0.00000000
|
||
13 0.00000000 2.42993221 0.00000000 0.00000000 0.00000000
|
||
14 -0.00000764 0.08587279 0.00000000 0.00000000 0.01677581
|
||
15 0.08854717 0.00000000 0.00000000 0.00000000 0.00001069
|
||
16 0.00000000 0.00000000 -0.25460034 0.08846194 0.00000000
|
||
17 0.00000764 0.08587279 0.00000000 0.00000000 -0.01677581
|
||
18 0.00000000 0.00000000 0.08846194 0.25460034 0.00000000
|
||
19 0.00000000 0.21467372 0.00000000 0.00000000 0.00000000
|
||
20 0.00005032 0.13132759 0.00000000 0.00000000 1.56605374
|
||
21 -0.58323951 0.00000000 0.00000000 0.00000000 0.00099817
|
||
22 0.00000000 0.00000000 -2.67142581 0.92819794 0.00000000
|
||
23 -0.00005032 0.13132759 0.00000000 0.00000000 -1.56605374
|
||
24 0.00000000 0.00000000 0.92819794 2.67142581 0.00000000
|
||
25 0.00000000 2.92329406 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.23384904 0.08125182 0.00000000
|
||
27 0.00000000 0.00000000 0.03633692 0.10458047 0.00000000
|
||
28 -0.00000143 0.13699100 0.00000000 0.00000000 0.27165068
|
||
29 0.00000000 0.00000000 -0.10458047 0.03633692 0.00000000
|
||
30 0.01659212 0.00000000 0.00000000 0.00000000 0.00017315
|
||
31 0.00000000 0.00000000 -0.47656399 0.16558413 0.00000000
|
||
32 0.00000000 0.00000000 0.08125182 0.23384904 0.00000000
|
||
33 0.00000143 0.13699100 0.00000000 0.00000000 -0.27165068
|
||
34 0.00000000 0.00000000 0.16558413 0.47656399 0.00000000
|
||
35 0.00000000 0.75554276 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.03679594 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 -2.30755330 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 -1.76260147 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.43922646 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.33062660 -0.11487758 0.00000000
|
||
41 0.00000000 0.00000000 -0.11487758 -0.33062660 0.00000000
|
||
42 0.00000000 -0.20814347 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 2.64627363 -0.91945871 0.00000000
|
||
44 0.00000000 0.00000000 -0.91945871 -2.64627363 0.00000000
|
||
45 0.00000000 -0.01021137 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 3.13665874 -1.08984504 0.00000000
|
||
47 0.00000000 0.00000000 -1.08984504 -3.13665874 0.00000000
|
||
48 0.00000000 -2.42993156 0.00000000 0.00000000 0.00000000
|
||
49 -0.00000764 0.08587280 0.00000000 0.00000000 -0.01677581
|
||
50 0.08854717 0.00000000 0.00000000 0.00000000 -0.00001069
|
||
51 0.00000000 0.00000000 -0.25460034 0.08846194 0.00000000
|
||
52 0.00000764 0.08587280 0.00000000 0.00000000 0.01677581
|
||
53 0.00000000 0.00000000 0.08846194 0.25460034 0.00000000
|
||
54 0.00000000 0.21467371 0.00000000 0.00000000 0.00000000
|
||
55 0.00005032 0.13132761 0.00000000 0.00000000 -1.56605376
|
||
56 -0.58323944 0.00000000 0.00000000 0.00000000 -0.00099817
|
||
57 0.00000000 0.00000000 -2.67142575 0.92819792 0.00000000
|
||
58 -0.00005032 0.13132761 0.00000000 0.00000000 1.56605376
|
||
59 0.00000000 0.00000000 0.92819792 2.67142575 0.00000000
|
||
60 0.00000000 2.92329386 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.23384921 -0.08125187 0.00000000
|
||
62 0.00000000 0.00000000 -0.03633694 -0.10458054 0.00000000
|
||
63 0.00000143 -0.13699101 0.00000000 0.00000000 0.27165068
|
||
64 0.00000000 0.00000000 0.10458054 -0.03633694 0.00000000
|
||
65 -0.01659213 0.00000000 0.00000000 0.00000000 0.00017315
|
||
66 0.00000000 0.00000000 0.47656405 -0.16558415 0.00000000
|
||
67 0.00000000 0.00000000 -0.08125187 -0.23384921 0.00000000
|
||
68 -0.00000143 -0.13699101 0.00000000 0.00000000 -0.27165068
|
||
69 0.00000000 0.00000000 -0.16558415 -0.47656405 0.00000000
|
||
70 0.00000000 -0.75554277 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 0.00000000 -0.67079987 -1.21148440
|
||
2 0.00000000 0.00000000 0.00000000 42.46050582 -0.00603900
|
||
3 0.00000000 0.00000000 0.00000000 61.33065795 3.60307694
|
||
4 0.00000000 0.00000000 0.00000000 -1.20624640 -0.10100887
|
||
5 0.00000000 -0.13113682 -0.04225614 0.00000000 0.00000000
|
||
6 0.00000000 -0.04225614 0.13113682 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.14261807 -0.19729444
|
||
8 0.00000000 -0.33860005 -0.10910689 0.00000000 0.00000000
|
||
9 0.00000000 -0.10910689 0.33860005 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 17.47825698 0.70462505
|
||
11 0.00000000 0.15482243 0.04988834 0.00000000 0.00000000
|
||
12 0.00000000 0.04988834 -0.15482243 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 18.14424172 0.99554011
|
||
14 0.00000926 0.00000000 0.00000000 -0.34226736 -0.09871832
|
||
15 -0.01937104 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.09823989 -0.03165578 0.00000000 0.00000000
|
||
17 -0.00000926 0.00000000 0.00000000 -0.34226736 -0.09871832
|
||
18 0.00000000 -0.03165578 0.09823989 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.51537923 -0.29761687
|
||
20 0.00086444 0.00000000 0.00000000 -0.17493506 -1.43665566
|
||
21 -1.80832310 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 1.25409897 0.40410755 0.00000000 0.00000000
|
||
23 -0.00086444 0.00000000 0.00000000 -0.17493506 -1.43665566
|
||
24 0.00000000 0.40410755 -1.25409897 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 7.21861129 -0.53902466
|
||
26 0.00000000 -0.21964002 -0.07077447 0.00000000 0.00000000
|
||
27 0.00000000 -0.03165130 0.09822600 0.00000000 0.00000000
|
||
28 0.00014995 0.00000000 0.00000000 -0.42916397 -0.11761844
|
||
29 0.00000000 -0.09822600 -0.03165130 0.00000000 0.00000000
|
||
30 -0.31367518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.18994834 0.06120694 0.00000000 0.00000000
|
||
32 0.00000000 -0.07077447 0.21964002 0.00000000 0.00000000
|
||
33 -0.00014995 0.00000000 0.00000000 -0.42916397 -0.11761844
|
||
34 0.00000000 0.06120694 -0.18994834 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 -0.39421674 -0.44596458
|
||
36 0.00000000 0.00000000 0.00000000 0.67079960 -1.21148452
|
||
37 0.00000000 0.00000000 0.00000000 -42.46050576 -0.00602875
|
||
38 0.00000000 0.00000000 0.00000000 -61.33065710 3.60309088
|
||
39 0.00000000 0.00000000 0.00000000 1.20624637 -0.10100893
|
||
40 0.00000000 -0.13113679 -0.04225613 0.00000000 0.00000000
|
||
41 0.00000000 -0.04225613 0.13113679 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.14261814 0.19729442
|
||
43 0.00000000 -0.33859999 -0.10910687 0.00000000 0.00000000
|
||
44 0.00000000 -0.10910687 0.33859999 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 17.47825677 -0.70462917
|
||
46 0.00000000 0.15482257 0.04988838 0.00000000 0.00000000
|
||
47 0.00000000 0.04988838 -0.15482257 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 18.14424157 -0.99554446
|
||
49 -0.00000926 0.00000000 0.00000000 0.34226734 -0.09871837
|
||
50 0.01937104 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.09823988 0.03165578 0.00000000 0.00000000
|
||
52 0.00000926 0.00000000 0.00000000 0.34226734 -0.09871837
|
||
53 0.00000000 0.03165578 -0.09823988 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.51537930 -0.29761676
|
||
55 -0.00086444 0.00000000 0.00000000 0.17493474 -1.43665547
|
||
56 1.80832312 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -1.25409909 -0.40410759 0.00000000 0.00000000
|
||
58 0.00086444 0.00000000 0.00000000 0.17493474 -1.43665547
|
||
59 0.00000000 -0.40410759 1.25409909 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -7.21861149 -0.53902273
|
||
61 0.00000000 -0.21963998 -0.07077446 0.00000000 0.00000000
|
||
62 0.00000000 -0.03165130 0.09822599 0.00000000 0.00000000
|
||
63 0.00014995 0.00000000 0.00000000 -0.42916393 0.11761852
|
||
64 0.00000000 -0.09822599 -0.03165130 0.00000000 0.00000000
|
||
65 -0.31367518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.18994838 0.06120695 0.00000000 0.00000000
|
||
67 0.00000000 -0.07077446 0.21963998 0.00000000 0.00000000
|
||
68 -0.00014995 0.00000000 0.00000000 -0.42916393 0.11761852
|
||
69 0.00000000 0.06120695 -0.18994838 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.39421659 0.44596465
|
||
26 27 28 29 30
|
||
1 -0.36819651 0.54671971 0.00000000 0.00000000 0.00000000
|
||
2 -7.57466582 -8.71078356 -0.00000000 0.00000000 0.00000000
|
||
3 -6.66993056 -0.89128251 0.00000000 0.00000000 0.00000000
|
||
4 -1.73683423 -0.00743485 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 3.53627850 -0.09564613 -0.73948207
|
||
6 0.00000000 0.00000000 0.09564613 3.53627850 -2.28345351
|
||
7 0.11659442 -4.13977690 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -24.66496432 0.66711613 2.29371073
|
||
9 0.00000000 0.00000000 -0.66711613 -24.66496432 7.08277059
|
||
10 -1.88085912 18.74206571 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -2.10378246 0.05690125 -0.21817890
|
||
12 0.00000000 0.00000000 -0.05690125 -2.10378246 -0.67371663
|
||
13 -4.12363748 1.91834181 0.00000000 0.00000000 0.00000000
|
||
14 -0.22870889 0.18544681 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.82988465 0.02244599 -0.00318893
|
||
17 -0.22870889 0.18544681 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.02244599 -0.82988465 -0.00984714
|
||
19 0.04563989 0.58545341 0.00000000 0.00000000 0.00000000
|
||
20 -2.30291543 -0.42178774 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -6.29294391 0.17020598 0.02115105
|
||
23 -2.30291543 -0.42178774 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.17020598 -6.29294391 0.06531252
|
||
25 -3.34469994 7.44065794 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 5.71361286 -0.15453675 -1.11905786
|
||
27 0.00000000 0.00000000 0.06911093 2.55520535 -1.54536855
|
||
28 -0.33106350 -2.57754240 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 2.55520535 -0.06911093 -0.50045789
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.61498851 -0.04368078 -0.49672146
|
||
32 0.00000000 0.00000000 0.15453675 5.71361286 -3.45554912
|
||
33 -0.33106350 -2.57754240 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.04368078 1.61498851 -1.53383078
|
||
35 -0.35828543 -4.70198262 0.00000000 0.00000000 0.00000000
|
||
36 0.36819659 0.54671969 0.00000000 0.00000000 0.00000000
|
||
37 7.57466595 -8.71078388 0.00000000 -0.00000000 0.00000000
|
||
38 6.66993029 -0.89128267 -0.00000000 0.00000000 0.00000000
|
||
39 1.73683424 -0.00743481 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -3.53627866 0.09564614 -0.73948197
|
||
41 0.00000000 0.00000000 -0.09564614 -3.53627866 -2.28345321
|
||
42 0.11659434 4.13977690 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.00000000 24.66496483 -0.66711615 2.29371015
|
||
44 0.00000000 -0.00000000 0.66711615 24.66496483 7.08276878
|
||
45 -1.88085871 -18.74206553 -0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 2.10378241 -0.05690125 -0.21817892
|
||
47 0.00000000 0.00000000 0.05690125 2.10378241 -0.67371672
|
||
48 -4.12363736 -1.91834179 0.00000000 0.00000000 0.00000000
|
||
49 0.22870890 0.18544682 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.82988466 0.02244599 0.00318895
|
||
52 0.22870890 0.18544682 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.02244599 -0.82988466 0.00984719
|
||
54 -0.04563988 0.58545340 0.00000000 0.00000000 0.00000000
|
||
55 2.30291557 -0.42178771 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -6.29294391 0.17020598 -0.02115092
|
||
58 2.30291557 -0.42178771 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.17020598 -6.29294391 -0.06531212
|
||
60 3.34469984 7.44065794 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -5.71361310 0.15453675 -1.11905771
|
||
62 0.00000000 0.00000000 -0.06911094 -2.55520546 -1.54536834
|
||
63 -0.33106356 2.57754238 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -2.55520546 0.06911094 -0.50045782
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.61498861 0.04368078 -0.49672141
|
||
67 0.00000000 0.00000000 -0.15453675 -5.71361309 -3.45554865
|
||
68 -0.33106356 2.57754238 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.04368078 -1.61498861 -1.53383063
|
||
70 -0.35828556 4.70198260 0.00000000 0.00000000 0.00000000
|
||
31 32 33 34 35
|
||
1 0.00000000 1.54566866 0.02767985 0.00000000 0.00000000
|
||
2 0.00000000 2.98564004 -75.33572078 -0.00000000 -0.00000000
|
||
3 0.00000000 -2.21667017 -42.58759426 -0.00000000 -0.00000000
|
||
4 0.00000000 -0.19163828 0.20486244 0.00000000 0.00000000
|
||
5 -2.28345351 0.00000000 0.00000000 -6.91257678 -0.04249532
|
||
6 0.73948207 0.00000000 0.00000000 -0.04249532 6.91257678
|
||
7 0.00000000 5.27476520 -0.13190933 0.00000000 0.00000000
|
||
8 7.08277059 0.00000000 -0.00000000 28.59665644 0.17579900
|
||
9 -2.29371073 0.00000000 0.00000000 0.17579900 -28.59665644
|
||
10 0.00000000 -19.06473448 -34.57529121 -0.00000000 -0.00000000
|
||
11 -0.67371663 0.00000000 0.00000000 -0.99823043 -0.00613666
|
||
12 0.21817890 0.00000000 0.00000000 -0.00613666 0.99823043
|
||
13 0.00000000 0.52379350 -13.86772347 -0.00000000 -0.00000000
|
||
14 0.00000000 0.02759941 0.52958871 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00984714 0.00000000 0.00000000 0.46110235 0.00283464
|
||
17 0.00000000 0.02759941 0.52958871 0.00000000 0.00000000
|
||
18 0.00318893 0.00000000 0.00000000 0.00283464 -0.46110235
|
||
19 0.00000000 -0.00039374 -1.00330288 0.00000000 0.00000000
|
||
20 0.00000000 0.86094853 -0.77524997 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.06531252 0.00000000 -0.00000000 3.32903111 0.02046534
|
||
23 0.00000000 0.86094853 -0.77524997 0.00000000 0.00000000
|
||
24 -0.02115105 0.00000000 0.00000000 0.02046534 -3.32903111
|
||
25 0.00000000 -2.63892504 -10.35200897 -0.00000000 -0.00000000
|
||
26 -3.45554912 0.00000000 0.00000000 -10.09545112 -0.06206216
|
||
27 0.50045789 0.00000000 0.00000000 -0.02775504 4.51482299
|
||
28 0.00000000 3.27264055 0.67545765 0.00000000 0.00000000
|
||
29 -1.54536855 0.00000000 0.00000000 -4.51482299 -0.02775504
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.53383078 0.00000000 0.00000000 -4.28718772 -0.02635564
|
||
32 1.11905786 0.00000000 -0.00000000 -0.06206216 10.09545112
|
||
33 0.00000000 3.27264055 0.67545765 0.00000000 0.00000000
|
||
34 0.49672146 0.00000000 0.00000000 -0.02635564 4.28718772
|
||
35 0.00000000 7.37163638 0.85133154 0.00000000 0.00000000
|
||
36 0.00000000 1.54566864 -0.02767978 0.00000000 0.00000000
|
||
37 0.00000000 2.98563763 75.33572087 0.00000000 0.00000000
|
||
38 0.00000000 -2.21667174 42.58759417 0.00000000 0.00000000
|
||
39 0.00000000 -0.19163826 -0.20486245 0.00000000 0.00000000
|
||
40 -2.28345321 0.00000000 -0.00000000 6.91257682 0.04249532
|
||
41 0.73948197 0.00000000 0.00000000 0.04249532 -6.91257682
|
||
42 0.00000000 -5.27476518 -0.13190950 0.00000000 0.00000000
|
||
43 7.08276878 0.00000000 0.00000000 -28.59665655 -0.17579900
|
||
44 -2.29371015 0.00000000 -0.00000000 -0.17579900 28.59665655
|
||
45 0.00000000 19.06473554 -34.57529059 -0.00000000 -0.00000000
|
||
46 -0.67371672 0.00000000 0.00000000 0.99823044 0.00613666
|
||
47 0.21817892 0.00000000 0.00000000 0.00613666 -0.99823044
|
||
48 0.00000000 -0.52379299 -13.86772348 -0.00000000 -0.00000000
|
||
49 0.00000000 0.02759942 -0.52958871 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00984719 0.00000000 0.00000000 0.46110234 0.00283464
|
||
52 0.00000000 0.02759942 -0.52958871 0.00000000 0.00000000
|
||
53 -0.00318895 0.00000000 0.00000000 0.00283464 -0.46110234
|
||
54 0.00000000 -0.00039376 1.00330288 0.00000000 0.00000000
|
||
55 0.00000000 0.86094852 0.77525000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.06531212 0.00000000 -0.00000000 3.32903113 0.02046534
|
||
58 0.00000000 0.86094852 0.77525000 0.00000000 0.00000000
|
||
59 0.02115092 0.00000000 0.00000000 0.02046534 -3.32903113
|
||
60 0.00000000 -2.63892538 10.35200888 0.00000000 0.00000000
|
||
61 -3.45554865 0.00000000 -0.00000000 10.09545119 0.06206216
|
||
62 0.50045782 0.00000000 0.00000000 0.02775504 -4.51482303
|
||
63 0.00000000 -3.27264056 0.67545754 0.00000000 0.00000000
|
||
64 -1.54536834 0.00000000 -0.00000000 4.51482303 0.02775504
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.53383063 0.00000000 -0.00000000 4.28718773 0.02635564
|
||
67 1.11905771 0.00000000 0.00000000 0.06206216 -10.09545119
|
||
68 0.00000000 -3.27264056 0.67545754 0.00000000 0.00000000
|
||
69 0.49672141 0.00000000 0.00000000 0.02635564 -4.28718773
|
||
70 0.00000000 -7.37163639 0.85133130 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.19989199 0.00002862 0.07476144
|
||
15 0.00000000 0.00000000 0.00003305 -0.23081539 -0.00055199
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.19989199 -0.00002862 -0.07476144
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 1.40417411 0.00020103 -0.12563136
|
||
21 0.00000000 0.00000000 0.00023213 -1.62140060 0.00092759
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -1.40417411 -0.00020103 0.12563136
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.45073061 -0.01705124 0.00000000 0.00000000 0.00000000
|
||
27 0.02287664 -0.60471857 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.24852812 0.00017875 0.56486858
|
||
29 0.60471857 0.02287664 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00020640 -1.44167609 -0.00417066
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.01705124 0.45073061 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.24852812 -0.00017875 -0.56486858
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.19989200 -0.00002862 0.07476147
|
||
50 0.00000000 0.00000000 -0.00003305 0.23081540 -0.00055199
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.19989200 0.00002862 -0.07476147
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -1.40417412 -0.00020103 -0.12563112
|
||
56 0.00000000 0.00000000 -0.00023213 1.62140061 0.00092759
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 1.40417412 0.00020103 0.12563112
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.45073060 -0.01705124 0.00000000 0.00000000 0.00000000
|
||
62 0.02287663 -0.60471856 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.24852801 0.00017875 -0.56486879
|
||
64 0.60471856 0.02287663 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00020640 -1.44167597 0.00417066
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.01705124 0.45073060 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.24852801 -0.00017875 0.56486879
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 5.77573121 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 -24.78787422 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 -17.50119800 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 -0.34189629 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.60172011
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.36004259
|
||
7 0.00000000 -0.26336912 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.00000000 0.00000000 -0.15913091
|
||
9 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.09521687
|
||
10 0.00000000 -13.24895794 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.07506070
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04491299
|
||
13 0.00000000 -3.26873360 0.00000000 0.00000000 0.00000000
|
||
14 -0.00047804 0.87162268 0.00000000 0.00000000 0.00000000
|
||
15 -0.08632707 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.34156002
|
||
17 0.00047804 0.87162268 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.20437434
|
||
19 0.00000000 -0.76609875 0.00000000 0.00000000 0.00000000
|
||
20 0.00080331 1.73397804 0.00000000 0.00000000 0.00000000
|
||
21 0.14506660 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -1.08298286
|
||
23 -0.00080331 1.73397804 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00000000 0.00000000 -0.64800884
|
||
25 0.00000000 -1.50435521 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.27302864 -0.77392852 0.84435668
|
||
27 0.00000000 0.00000000 -1.03833406 -0.36630636 0.22594373
|
||
28 -0.00361189 1.72339193 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.36630636 1.03833406 0.37760779
|
||
30 -0.65225405 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -1.09485917
|
||
32 0.00000000 0.00000000 0.77392852 0.27302864 0.50522553
|
||
33 0.00361189 1.72339193 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.65511509
|
||
35 0.00000000 1.42618463 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 -5.77573073 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 24.78787364 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 17.50119762 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.34189617 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.60171990
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.36004246
|
||
42 0.00000000 -0.26336894 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.00000000 -0.15912947
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.09521601
|
||
45 0.00000000 -13.24895871 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.07506063
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.04491295
|
||
48 0.00000000 -3.26873364 0.00000000 0.00000000 0.00000000
|
||
49 -0.00047804 -0.87162266 0.00000000 0.00000000 0.00000000
|
||
50 -0.08632711 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.34156009
|
||
52 0.00047804 -0.87162266 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.20437438
|
||
54 0.00000000 0.76609884 0.00000000 0.00000000 0.00000000
|
||
55 0.00080331 -1.73397798 0.00000000 0.00000000 0.00000000
|
||
56 0.14506632 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 1.08298256
|
||
58 -0.00080331 -1.73397798 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00000000 0.00000000 0.64800866
|
||
60 0.00000000 1.50435556 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.27302864 0.77392852 0.84435626
|
||
62 0.00000000 0.00000000 1.03833407 0.36630636 0.22594361
|
||
63 0.00361190 1.72339205 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.36630636 -1.03833407 0.37760760
|
||
65 0.65225430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -1.09485924
|
||
67 0.00000000 0.00000000 -0.77392852 -0.27302864 0.50522528
|
||
68 -0.00361190 1.72339205 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.65511514
|
||
70 0.00000000 1.42618476 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 6.01804276 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 -9.31962057 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 -4.77013473 -0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 -1.49398797 0.00000000 0.00000000 0.00000000
|
||
5 0.36004259 0.00000000 -2.50856337 -0.08165974 0.00000000
|
||
6 -0.60172011 0.00000000 -0.08165974 2.50856337 0.00000000
|
||
7 0.00000000 -3.22351053 0.00000000 0.00000000 0.00000000
|
||
8 -0.09521687 0.00000000 21.90609448 0.71309577 0.00000000
|
||
9 0.15913091 0.00000000 0.71309577 -21.90609448 0.00000000
|
||
10 0.00000000 13.63920506 0.00000000 0.00000000 0.00000000
|
||
11 -0.04491299 0.00000000 1.67856688 0.05464137 0.00000000
|
||
12 0.07506070 0.00000000 0.05464137 -1.67856688 0.00000000
|
||
13 0.00000000 0.87315130 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.38003150 0.00000000 0.00000000 0.00150681
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.81777852
|
||
16 0.20437434 0.00000000 1.35761518 0.04419362 0.00000000
|
||
17 0.00000000 0.38003150 0.00000000 0.00000000 -0.00150681
|
||
18 -0.34156002 0.00000000 0.04419362 -1.35761518 0.00000000
|
||
19 0.00000000 1.39796710 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.59843492 0.00000000 0.00000000 -0.00057977
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.31465115
|
||
22 -0.64800884 0.00000000 5.34781687 0.17408423 0.00000000
|
||
23 0.00000000 0.59843492 0.00000000 0.00000000 0.00057977
|
||
24 1.08298286 0.00000000 0.17408423 -5.34781687 0.00000000
|
||
25 0.00000000 5.79262865 0.00000000 0.00000000 0.00000000
|
||
26 0.50522553 0.00000000 -5.73193824 -0.18658830 0.00000000
|
||
27 -0.37760779 0.00000000 -0.08344482 2.56340071 0.00000000
|
||
28 0.00000000 -2.28223394 0.00000000 0.00000000 -0.00069448
|
||
29 0.22594373 0.00000000 -2.56340071 -0.08344482 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.37691137
|
||
31 -0.65511509 0.00000000 -0.26699717 -0.00869140 0.00000000
|
||
32 -0.84435668 0.00000000 -0.18658830 5.73193824 0.00000000
|
||
33 0.00000000 -2.28223394 0.00000000 0.00000000 0.00069448
|
||
34 1.09485917 0.00000000 -0.00869140 0.26699717 0.00000000
|
||
35 0.00000000 -2.41170817 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 6.01804313 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 -9.31962168 0.00000000 -0.00000000 0.00000000
|
||
38 0.00000000 -4.77013586 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 -1.49398799 0.00000000 0.00000000 0.00000000
|
||
40 0.36004246 0.00000000 2.50856342 0.08165974 0.00000000
|
||
41 -0.60171990 0.00000000 0.08165974 -2.50856342 0.00000000
|
||
42 0.00000000 3.22351057 0.00000000 0.00000000 0.00000000
|
||
43 -0.09521601 -0.00000000 -21.90609452 -0.71309577 0.00000000
|
||
44 0.15912947 0.00000000 -0.71309577 21.90609452 0.00000000
|
||
45 0.00000000 -13.63920456 0.00000000 0.00000000 0.00000000
|
||
46 -0.04491295 0.00000000 -1.67856688 -0.05464137 0.00000000
|
||
47 0.07506063 0.00000000 -0.05464137 1.67856688 0.00000000
|
||
48 0.00000000 -0.87315109 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.38003156 0.00000000 0.00000000 0.00150681
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.81777850
|
||
51 -0.20437438 0.00000000 1.35761516 0.04419362 0.00000000
|
||
52 0.00000000 0.38003156 0.00000000 0.00000000 -0.00150681
|
||
53 0.34156009 0.00000000 0.04419362 -1.35761516 0.00000000
|
||
54 0.00000000 1.39796707 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.59843505 0.00000000 0.00000000 -0.00057977
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.31465119
|
||
57 0.64800866 0.00000000 5.34781694 0.17408423 0.00000000
|
||
58 0.00000000 0.59843505 0.00000000 0.00000000 0.00057977
|
||
59 -1.08298256 0.00000000 0.17408423 -5.34781694 0.00000000
|
||
60 0.00000000 5.79262861 0.00000000 0.00000000 0.00000000
|
||
61 0.50522528 0.00000000 5.73193832 0.18658830 0.00000000
|
||
62 -0.37760760 0.00000000 0.08344483 -2.56340074 0.00000000
|
||
63 0.00000000 2.28223385 0.00000000 0.00000000 0.00069448
|
||
64 0.22594361 0.00000000 2.56340074 0.08344483 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.37691142
|
||
66 -0.65511514 0.00000000 0.26699711 0.00869139 0.00000000
|
||
67 -0.84435626 0.00000000 0.18658830 -5.73193832 0.00000000
|
||
68 0.00000000 2.28223385 0.00000000 0.00000000 -0.00069448
|
||
69 1.09485924 0.00000000 0.00869139 -0.26699711 0.00000000
|
||
70 0.00000000 2.41170815 0.00000000 0.00000000 0.00000000
|
||
51 52 53 54 55
|
||
1 0.00000000 -6.15244165 -2.19252268 0.00000000 0.00000000
|
||
2 0.00000000 -0.89693318 79.23839146 0.00000000 0.00000000
|
||
3 0.00000000 3.98382331 12.05878011 0.00000000 0.00000000
|
||
4 0.00000000 1.72485939 0.91607460 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.38341369 1.13445142
|
||
6 0.00000000 0.00000000 0.00000000 1.13445142 -0.38341369
|
||
7 0.00000000 -1.07281316 -2.88884878 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.00000000 -1.81371656 -5.36645760
|
||
9 0.00000000 0.00000000 0.00000000 -5.36645760 1.81371656
|
||
10 0.00000000 4.44237956 51.43875321 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.12564953 0.37177413
|
||
12 0.00000000 0.00000000 0.00000000 0.37177413 -0.12564953
|
||
13 0.00000000 1.17336270 4.42793771 0.00000000 0.00000000
|
||
14 -0.70821697 0.46623449 -0.70505000 0.00000000 0.00000000
|
||
15 -0.00173992 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.08942948 -0.26460556
|
||
17 0.70821697 0.46623449 -0.70505000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.26460556 0.08942948
|
||
19 0.00000000 -0.36141528 2.59345569 0.00000000 0.00000000
|
||
20 0.27249589 -0.80931708 2.40364489 0.00000000 0.00000000
|
||
21 0.00066946 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.04759282 -0.14081851
|
||
23 -0.27249589 -0.80931708 2.40364489 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.14081851 0.04759282
|
||
25 0.00000000 2.04469817 9.58656895 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.08427607 3.20817578
|
||
27 0.00000000 0.00000000 0.00000000 1.43473983 -0.48490300
|
||
28 0.32641482 -0.72903190 -2.97539271 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.48490300 1.43473983
|
||
30 0.00080192 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.31337751 0.92722708
|
||
32 0.00000000 0.00000000 0.00000000 3.20817578 -1.08427607
|
||
33 -0.32641482 -0.72903190 -2.97539271 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.92722708 -0.31337751
|
||
35 0.00000000 -0.48743210 -9.19185146 0.00000000 0.00000000
|
||
36 0.00000000 -6.15244185 2.19252233 0.00000000 0.00000000
|
||
37 0.00000000 -0.89692700 -79.23839159 -0.00000000 -0.00000000
|
||
38 0.00000000 3.98382449 -12.05877991 0.00000000 0.00000000
|
||
39 0.00000000 1.72485945 -0.91607450 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.38341366 1.13445133
|
||
41 0.00000000 0.00000000 0.00000000 1.13445133 -0.38341366
|
||
42 0.00000000 1.07281334 -2.88884873 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -1.81371641 -5.36645715
|
||
44 0.00000000 0.00000000 0.00000000 -5.36645715 1.81371641
|
||
45 0.00000000 -4.44238345 51.43875299 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.12564953 0.37177412
|
||
47 0.00000000 0.00000000 0.00000000 0.37177412 -0.12564953
|
||
48 0.00000000 -1.17336310 4.42793762 0.00000000 0.00000000
|
||
49 -0.70821696 0.46623442 0.70505004 0.00000000 0.00000000
|
||
50 -0.00173992 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.08942948 0.26460556
|
||
52 0.70821696 0.46623442 0.70505004 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.26460556 -0.08942948
|
||
54 0.00000000 -0.36141508 -2.59345569 0.00000000 0.00000000
|
||
55 0.27249593 -0.80931694 -2.40364493 0.00000000 0.00000000
|
||
56 0.00066946 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.04759281 0.14081846
|
||
58 -0.27249593 -0.80931694 -2.40364493 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.14081846 -0.04759281
|
||
60 0.00000000 2.04469890 -9.58656878 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 1.08427601 3.20817561
|
||
62 0.00000000 0.00000000 0.00000000 1.43473975 -0.48490297
|
||
63 -0.32641486 0.72903212 -2.97539268 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.48490297 1.43473975
|
||
65 -0.00080192 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.31337749 0.92722701
|
||
67 0.00000000 0.00000000 0.00000000 3.20817561 -1.08427601
|
||
68 0.32641486 0.72903212 -2.97539268 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.92722701 -0.31337749
|
||
70 0.00000000 0.48743275 -9.19185149 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 2.13765920 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 1.89665480 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -2.02101828 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.48165548 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -3.72016950 -0.05998816 0.44582272 -0.79588901
|
||
6 0.00000000 0.05998816 -3.72016950 0.79588901 0.44582272
|
||
7 3.34574677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 17.10107562 0.27575683 0.65410811 -1.16772301
|
||
9 0.00000000 -0.27575683 17.10107562 1.16772301 0.65410811
|
||
10 -15.30364925 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.69030881 -0.01113131 -0.05297098 0.09456453
|
||
12 0.00000000 0.01113131 -0.69030881 -0.09456453 -0.05297098
|
||
13 0.04818454 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.11641503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.40194398 -0.00648139 -0.31844735 0.56849670
|
||
17 -0.11641503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00648139 -0.40194398 -0.56849670 -0.31844735
|
||
19 0.51109030 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.72765133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 1.45301172 0.02342998 -0.23262491 0.41528527
|
||
23 0.72765133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.02342998 1.45301172 -0.41528527 -0.23262491
|
||
25 -2.26261878 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -7.42468317 -0.11972388 -0.12784940 0.22823855
|
||
27 0.00000000 0.05354215 -3.32041926 -0.10207138 -0.05717599
|
||
28 3.11854418 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -3.32041926 -0.05354215 -0.05717599 0.10207138
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -3.05543758 -0.04926928 -0.79782613 1.42429046
|
||
32 0.00000000 0.11972388 -7.42468317 -0.22823855 -0.12784940
|
||
33 3.11854418 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.04926928 -3.05543758 -1.42429046 -0.79782613
|
||
35 6.04071799 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 2.13765921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 1.89665490 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -2.02101859 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.48165548 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 3.72016955 0.05998816 0.44582267 -0.79588892
|
||
41 0.00000000 -0.05998816 3.72016955 0.79588892 0.44582267
|
||
42 -3.34574672 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -17.10107567 -0.27575683 0.65410834 -1.16772343
|
||
44 0.00000000 0.27575683 -17.10107567 1.16772343 0.65410834
|
||
45 15.30364897 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.69030882 0.01113131 -0.05297099 0.09456455
|
||
47 0.00000000 -0.01113131 0.69030882 -0.09456455 -0.05297099
|
||
48 -0.04818446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.11641502 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.40194395 -0.00648139 0.31844736 -0.56849671
|
||
52 -0.11641502 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00648139 -0.40194395 0.56849671 0.31844736
|
||
54 0.51109031 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.72765137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 1.45301174 0.02342998 0.23262489 -0.41528524
|
||
58 0.72765137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.02342998 1.45301174 0.41528524 0.23262489
|
||
60 -2.26261876 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 7.42468322 0.11972388 -0.12784950 0.22823873
|
||
62 0.00000000 -0.05354215 3.32041928 -0.10207146 -0.05717604
|
||
63 -3.11854414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 3.32041928 0.05354215 -0.05717604 0.10207146
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 3.05543753 0.04926928 -0.79782618 1.42429054
|
||
67 0.00000000 -0.11972388 7.42468322 -0.22823873 -0.12784950
|
||
68 -3.11854414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 -0.04926928 3.05543753 -1.42429054 -0.79782618
|
||
70 -6.04071786 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 0.02633135 0.00000000 0.00000000 -4.86203570 -7.41549377
|
||
2 -19.59169670 0.00000000 0.00000000 52.84557066 9.84038931
|
||
3 -20.17801959 0.00000000 0.00000000 17.70978591 5.74299622
|
||
4 0.32317571 0.00000000 0.00000000 0.47882032 1.90706030
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -3.43053115 0.00000000 0.00000000 0.96383129 0.37675010
|
||
8 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 4.83479125 0.00000000 0.00000000 26.64332487 -2.68995641
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -6.03253851 0.00000000 0.00000000 4.00555683 -0.26556118
|
||
14 0.62505790 -1.46587651 -0.00134802 -2.65316448 -1.59622354
|
||
15 0.00000000 -0.00155656 1.69264840 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.62505790 1.46587651 0.00134802 -2.65316448 -1.59622354
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.67850185 0.00000000 0.00000000 0.70348657 -3.32091639
|
||
20 1.57567670 -0.58255274 -0.00053571 -1.30836060 -1.40343845
|
||
21 0.00000000 -0.00061859 0.67267396 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 1.57567670 0.58255274 0.00053571 -1.30836060 -1.40343845
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -1.12852010 0.00000000 0.00000000 3.57299125 -2.91600496
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -2.71699922 -1.19273107 -0.00109683 -1.78961962 0.35939210
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 -0.00126651 1.37724721 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 -2.71699922 1.19273107 0.00109683 -1.78961962 0.35939210
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -7.25549829 0.00000000 0.00000000 -3.20679741 -0.56239345
|
||
36 -0.02633128 0.00000000 0.00000000 4.86203522 -7.41549409
|
||
37 19.59169669 0.00000000 0.00000000 -52.84557004 9.84039212
|
||
38 20.17801954 0.00000000 0.00000000 -17.70978554 5.74299727
|
||
39 -0.32317573 0.00000000 0.00000000 -0.47882020 1.90706033
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -3.43053118 0.00000000 0.00000000 0.96383127 -0.37675023
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 4.83479138 0.00000000 0.00000000 26.64332505 2.68995519
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -6.03253851 0.00000000 0.00000000 4.00555684 0.26556097
|
||
49 -0.62505790 1.46587652 0.00134802 2.65316438 -1.59622370
|
||
50 0.00000000 0.00155656 -1.69264841 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.62505790 -1.46587652 -0.00134802 2.65316438 -1.59622370
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.67850186 0.00000000 0.00000000 -0.70348678 -3.32091636
|
||
55 -1.57567669 0.58255273 0.00053571 1.30836051 -1.40343856
|
||
56 0.00000000 0.00061859 -0.67267396 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -1.57567669 -0.58255273 -0.00053571 1.30836051 -1.40343856
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 1.12852008 0.00000000 0.00000000 -3.57299144 -2.91600483
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -2.71699925 -1.19273107 -0.00109683 -1.78961964 -0.35939204
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 -0.00126651 1.37724721 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 -2.71699925 1.19273107 0.00109683 -1.78961964 -0.35939204
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -7.25549835 0.00000000 0.00000000 -3.20679737 0.56239354
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 6.78169283 59.00258874 70.87490059
|
||
2 0.00000000 0.00000000 125.71886630 -24.32426929 -26.11911574
|
||
3 0.00000000 0.00000000 10.16472990 -32.03766619 -35.57936292
|
||
4 0.00000000 0.00000000 -0.06468094 -17.15389855 -19.92356464
|
||
5 2.09714080 -2.66022115 0.00000000 0.00000000 0.00000000
|
||
6 2.66022115 2.09714080 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -21.99166417 -0.67340813 2.61616798
|
||
8 2.16697199 -2.74880196 -0.00000000 0.00000000 0.00000000
|
||
9 2.74880196 2.16697199 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -0.00000000 124.26634674 1.04448563 0.85072241
|
||
11 0.72797180 -0.92343155 0.00000000 0.00000000 0.00000000
|
||
12 0.92343155 0.72797180 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 8.03806594 -1.04615850 1.23388279
|
||
14 0.00000000 0.00000000 -1.16079937 3.30606676 3.02389596
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 2.18876442 -2.77644562 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -1.16079937 3.30606676 3.02389596
|
||
18 2.77644562 2.18876442 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 1.59608050 1.77772675 4.88185660
|
||
20 0.00000000 0.00000000 10.40255304 2.40811823 2.57720404
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 1.33323505 -1.69120742 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 10.40255304 2.40811823 2.57720404
|
||
24 1.69120742 1.33323505 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 25.06233468 0.86429642 2.98149133
|
||
26 0.35308744 -0.44789108 0.00000000 0.00000000 0.00000000
|
||
27 0.20030298 0.15790550 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -15.92513918 -0.34066329 -0.28529304
|
||
29 0.15790550 -0.20030298 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.30361236 -1.65363107 0.00000000 0.00000000 0.00000000
|
||
32 0.44789108 0.35308744 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -15.92513918 -0.34066329 -0.28529304
|
||
34 1.65363107 1.30361236 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -33.28015037 -2.21997713 0.43590602
|
||
36 0.00000000 0.00000000 -6.78169280 59.00258859 -70.87490072
|
||
37 0.00000000 0.00000000 -125.71886633 -24.32426920 26.11911578
|
||
38 0.00000000 0.00000000 -10.16472992 -32.03766611 35.57936299
|
||
39 0.00000000 0.00000000 0.06468093 -17.15389850 19.92356468
|
||
40 -2.09714080 2.66022115 0.00000000 0.00000000 0.00000000
|
||
41 -2.66022115 -2.09714080 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -21.99166417 0.67340814 2.61616798
|
||
43 -2.16697200 2.74880196 0.00000000 0.00000000 0.00000000
|
||
44 -2.74880196 -2.16697200 -0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -0.00000000 124.26634673 -1.04448567 0.85072241
|
||
46 -0.72797180 0.92343154 0.00000000 0.00000000 0.00000000
|
||
47 -0.92343154 -0.72797180 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 8.03806594 1.04615850 1.23388278
|
||
49 0.00000000 0.00000000 1.16079937 3.30606675 -3.02389597
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 2.18876442 -2.77644562 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 1.16079937 3.30606675 -3.02389597
|
||
53 2.77644562 2.18876442 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -1.59608049 1.77772674 -4.88185660
|
||
55 0.00000000 0.00000000 -10.40255303 2.40811823 -2.57720405
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 1.33323505 -1.69120742 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -10.40255303 2.40811823 -2.57720405
|
||
59 1.69120742 1.33323505 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -25.06233467 0.86429642 -2.98149133
|
||
61 -0.35308743 0.44789108 0.00000000 0.00000000 0.00000000
|
||
62 -0.20030298 -0.15790550 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -15.92513917 0.34066330 -0.28529304
|
||
64 -0.15790550 0.20030298 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.30361236 1.65363106 0.00000000 0.00000000 0.00000000
|
||
67 -0.44789108 -0.35308743 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -15.92513917 0.34066330 -0.28529304
|
||
69 -1.65363106 -1.30361236 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -33.28015037 2.21997714 0.43590601
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.02978476 0.27082997 0.03618258 0.00000000 0.00000000
|
||
2 0.05879580 -0.39035422 0.01808002 0.00000000 0.00000000
|
||
3 0.27466789 -4.64165692 1.38545549 0.00000000 0.00000000
|
||
4 0.24203987 4.55072008 -1.08465956 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.11775405 0.43134080
|
||
6 0.00000000 0.00000000 0.00000000 0.43134080 0.11775405
|
||
7 -0.01330927 -0.05168821 -0.04434268 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.42402862 -1.55324460
|
||
9 0.00000000 0.00000000 0.00000000 -1.55324460 -0.42402862
|
||
10 0.01146889 -0.15878632 0.10906212 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.21126184 0.77386595
|
||
12 0.00000000 0.00000000 0.00000000 0.77386595 0.21126184
|
||
13 -0.01030051 -0.86007528 -0.17668510 0.00000000 0.00000000
|
||
14 -0.00079979 0.02258369 -0.02034431 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00025135 -0.00092069
|
||
17 -0.00079979 0.02258369 -0.02034431 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00092069 -0.00025135
|
||
19 -0.00368355 -0.01142833 -0.05164060 0.00000000 0.00000000
|
||
20 -0.00245720 0.15610524 -0.17700017 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00331769 0.01215291
|
||
23 -0.00245720 0.15610524 -0.17700017 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01215291 0.00331769
|
||
25 0.00487556 0.04967592 -0.31583312 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.17308472 0.63402066
|
||
27 0.00000000 0.00000000 0.00000000 0.28354266 0.07740584
|
||
28 -0.00317304 0.00232032 -0.02886929 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.07740584 0.28354266
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.07892458 0.28910591
|
||
32 0.00000000 0.00000000 0.00000000 0.63402066 0.17308472
|
||
33 -0.00317304 0.00232032 -0.02886929 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.28910591 0.07892458
|
||
35 -0.00700910 -0.02791559 -0.11791813 0.00000000 0.00000000
|
||
36 -1.02978501 -0.27082979 0.03618255 0.00000000 0.00000000
|
||
37 0.05879571 0.39035418 0.01808022 0.00000000 0.00000000
|
||
38 0.27466760 4.64165644 1.38545759 0.00000000 0.00000000
|
||
39 0.24203975 -4.55071976 -1.08466136 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.11775406 0.43134082
|
||
41 0.00000000 0.00000000 0.00000000 0.43134082 0.11775406
|
||
42 0.01330926 -0.05168823 0.04434266 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.42402862 -1.55324461
|
||
44 0.00000000 0.00000000 0.00000000 -1.55324461 -0.42402862
|
||
45 -0.01146888 -0.15878628 -0.10906220 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.21126191 0.77386620
|
||
47 0.00000000 0.00000000 0.00000000 0.77386620 0.21126191
|
||
48 0.01030052 -0.86007539 0.17668472 0.00000000 0.00000000
|
||
49 -0.00079979 -0.02258368 -0.02034432 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00025134 0.00092069
|
||
52 -0.00079979 -0.02258368 -0.02034432 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00092069 0.00025134
|
||
54 -0.00368355 0.01142835 -0.05164060 0.00000000 0.00000000
|
||
55 -0.00245721 -0.15610519 -0.17700023 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00331770 -0.01215295
|
||
58 -0.00245721 -0.15610519 -0.17700023 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01215295 -0.00331770
|
||
60 0.00487555 -0.04967582 -0.31583314 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.17308473 0.63402069
|
||
62 0.00000000 0.00000000 0.00000000 0.28354267 0.07740584
|
||
63 0.00317304 0.00232031 0.02886929 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.07740584 0.28354267
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.07892459 0.28910593
|
||
67 0.00000000 0.00000000 0.00000000 0.63402069 0.17308473
|
||
68 0.00317304 0.00232031 0.02886929 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.28910593 0.07892459
|
||
70 0.00700910 -0.02791564 0.11791812 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.04392100 0.34648359 0.00000000 0.00000000 -1.79975975
|
||
2 1.86617826 -0.62510711 0.00000000 0.00000000 -0.46408594
|
||
3 16.26671050 -1.51015887 0.00000000 0.00000000 3.95256603
|
||
4 -4.59569235 0.48362425 0.00000000 0.00000000 -0.21471224
|
||
5 0.00000000 0.00000000 -0.34366161 -0.20554915 0.00000000
|
||
6 0.00000000 0.00000000 0.20554915 -0.34366161 0.00000000
|
||
7 0.07259541 0.29020810 0.00000000 0.00000000 -0.01382903
|
||
8 0.00000000 0.00000000 0.32309924 0.19325048 0.00000000
|
||
9 0.00000000 0.00000000 -0.19325048 0.32309924 0.00000000
|
||
10 0.91852428 -0.80012575 0.00000000 0.00000000 -0.12598943
|
||
11 0.00000000 0.00000000 -2.79164458 -1.66972436 0.00000000
|
||
12 0.00000000 0.00000000 1.66972436 -2.79164458 0.00000000
|
||
13 3.02131577 2.43828636 0.00000000 0.00000000 0.83803160
|
||
14 -0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.05811644 -0.03476031 0.00000000
|
||
17 -0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
18 0.00000000 0.00000000 0.03476031 -0.05811644 0.00000000
|
||
19 0.04167434 0.05532839 0.00000000 0.00000000 -0.16112631
|
||
20 -0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.63272875 -0.37844452 0.00000000
|
||
23 -0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
24 0.00000000 0.00000000 0.37844452 -0.63272875 0.00000000
|
||
25 0.01335845 0.78288753 0.00000000 0.00000000 -0.78354245
|
||
26 0.00000000 0.00000000 -0.42157366 -0.25214951 0.00000000
|
||
27 0.00000000 0.00000000 0.11276469 -0.18853347 0.00000000
|
||
28 -0.04893720 0.17679642 0.00000000 0.00000000 0.00082214
|
||
29 0.00000000 0.00000000 -0.18853347 -0.11276469 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.28417777 -0.16997097 0.00000000
|
||
32 0.00000000 0.00000000 0.25214951 -0.42157366 0.00000000
|
||
33 -0.04893720 0.17679642 0.00000000 0.00000000 0.00082214
|
||
34 0.00000000 0.00000000 0.16997097 -0.28417777 0.00000000
|
||
35 -0.01020973 0.53013177 0.00000000 0.00000000 -0.12476872
|
||
36 0.04392114 0.34648361 0.00000000 0.00000000 -1.79975999
|
||
37 -1.86617835 -0.62510654 0.00000000 0.00000000 -0.46408172
|
||
38 -16.26671025 -1.51015548 0.00000000 0.00000000 3.95258724
|
||
39 4.59569221 0.48362394 0.00000000 0.00000000 -0.21471340
|
||
40 0.00000000 0.00000000 0.34366155 0.20554911 0.00000000
|
||
41 0.00000000 0.00000000 -0.20554911 0.34366155 0.00000000
|
||
42 0.07259541 -0.29020811 0.00000000 0.00000000 0.01382898
|
||
43 0.00000000 0.00000000 -0.32309902 -0.19325035 0.00000000
|
||
44 0.00000000 0.00000000 0.19325035 -0.32309902 0.00000000
|
||
45 0.91852429 0.80012555 0.00000000 0.00000000 0.12598787
|
||
46 0.00000000 0.00000000 2.79164450 1.66972431 0.00000000
|
||
47 0.00000000 0.00000000 -1.66972431 2.79164450 0.00000000
|
||
48 3.02131558 -2.43828721 0.00000000 0.00000000 -0.83803720
|
||
49 0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.05811644 -0.03476031 0.00000000
|
||
52 0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
53 0.00000000 0.00000000 0.03476031 -0.05811644 0.00000000
|
||
54 -0.04167435 0.05532840 0.00000000 0.00000000 -0.16112626
|
||
55 0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.63272874 -0.37844452 0.00000000
|
||
58 0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
59 0.00000000 0.00000000 0.37844452 -0.63272874 0.00000000
|
||
60 -0.01335850 0.78288761 0.00000000 0.00000000 -0.78354172
|
||
61 0.00000000 0.00000000 0.42157357 0.25214946 0.00000000
|
||
62 0.00000000 0.00000000 -0.11276466 0.18853343 0.00000000
|
||
63 -0.04893720 -0.17679641 0.00000000 0.00000000 -0.00082211
|
||
64 0.00000000 0.00000000 0.18853343 0.11276466 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.28417773 0.16997095 0.00000000
|
||
67 0.00000000 0.00000000 -0.25214946 0.42157357 0.00000000
|
||
68 -0.04893720 -0.17679641 0.00000000 0.00000000 -0.00082211
|
||
69 0.00000000 0.00000000 -0.16997095 0.28417773 0.00000000
|
||
70 -0.01020973 -0.53013177 0.00000000 0.00000000 0.12476872
|
||
11 12 13 14 15
|
||
1 0.27471970 1.63788106 0.00000000 0.00000000 0.00000000
|
||
2 -16.90306505 7.42420978 0.00000000 0.00000000 0.00000000
|
||
3 -76.21098157 15.13930023 0.00000000 0.00000000 0.00000000
|
||
4 2.65710507 1.87354613 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.25046407 1.25675324 0.00000000
|
||
6 0.00000000 0.00000000 1.25675324 -0.25046407 0.00000000
|
||
7 -0.10500065 -0.16736569 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.96322279 -4.83316172 0.00000000
|
||
9 0.00000000 0.00000000 -4.83316172 0.96322279 0.00000000
|
||
10 -5.88817435 1.62796124 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.17523779 0.87929045 0.00000000
|
||
12 0.00000000 0.00000000 0.87929045 -0.17523779 0.00000000
|
||
13 -21.21557621 6.67221299 0.00000000 0.00000000 0.00000000
|
||
14 0.09085136 0.10763520 0.00000000 0.00000000 0.07668405
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00010339
|
||
16 0.00000000 0.00000000 -0.00128135 -0.00642941 0.00000000
|
||
17 0.09085136 0.10763520 0.00000000 0.00000000 -0.07668405
|
||
18 0.00000000 0.00000000 -0.00642941 0.00128135 0.00000000
|
||
19 -0.15844303 -0.01753357 0.00000000 0.00000000 0.00000000
|
||
20 -0.60436392 1.62652789 0.00000000 0.00000000 -0.50509983
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068098
|
||
22 0.00000000 0.00000000 0.01006757 0.05051606 0.00000000
|
||
23 -0.60436392 1.62652789 0.00000000 0.00000000 0.50509983
|
||
24 0.00000000 0.00000000 0.05051606 -0.01006757 0.00000000
|
||
25 -3.23666271 2.36942824 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.37824684 1.89792865 0.00000000
|
||
27 0.00000000 0.00000000 0.84877950 -0.16915713 0.00000000
|
||
28 0.05820140 0.09565223 0.00000000 0.00000000 0.01436920
|
||
29 0.00000000 0.00000000 0.16915713 0.84877950 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001937
|
||
31 0.00000000 0.00000000 0.17464236 0.87630276 0.00000000
|
||
32 0.00000000 0.00000000 1.89792865 -0.37824684 0.00000000
|
||
33 0.05820140 0.09565223 0.00000000 0.00000000 -0.01436920
|
||
34 0.00000000 0.00000000 0.87630276 -0.17464236 0.00000000
|
||
35 -0.03281688 0.05701701 0.00000000 0.00000000 0.00000000
|
||
36 -0.27471914 -1.63788078 0.00000000 0.00000000 0.00000000
|
||
37 16.90306523 -7.42420975 0.00000000 0.00000000 0.00000000
|
||
38 76.21098051 -15.13930063 0.00000000 0.00000000 0.00000000
|
||
39 -2.65710505 -1.87354617 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.25046408 1.25675329 0.00000000
|
||
41 0.00000000 0.00000000 1.25675329 -0.25046408 0.00000000
|
||
42 -0.10500065 -0.16736568 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -0.96322279 -4.83316170 0.00000000
|
||
44 0.00000000 0.00000000 -4.83316170 0.96322279 0.00000000
|
||
45 -5.88817441 1.62796115 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.17523785 0.87929073 0.00000000
|
||
47 0.00000000 0.00000000 0.87929073 -0.17523785 0.00000000
|
||
48 -21.21557585 6.67221311 0.00000000 0.00000000 0.00000000
|
||
49 -0.09085135 -0.10763520 0.00000000 0.00000000 0.07668405
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00010339
|
||
51 0.00000000 0.00000000 0.00128134 0.00642939 0.00000000
|
||
52 -0.09085135 -0.10763520 0.00000000 0.00000000 -0.07668405
|
||
53 0.00000000 0.00000000 0.00642939 -0.00128134 0.00000000
|
||
54 0.15844308 0.01753359 0.00000000 0.00000000 0.00000000
|
||
55 0.60436413 -1.62652780 0.00000000 0.00000000 -0.50509989
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068098
|
||
57 0.00000000 0.00000000 -0.01006761 -0.05051622 0.00000000
|
||
58 0.60436413 -1.62652780 0.00000000 0.00000000 0.50509989
|
||
59 0.00000000 0.00000000 -0.05051622 0.01006761 0.00000000
|
||
60 3.23666287 -2.36942817 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.37824685 1.89792871 0.00000000
|
||
62 0.00000000 0.00000000 0.84877952 -0.16915713 0.00000000
|
||
63 0.05820140 0.09565224 0.00000000 0.00000000 -0.01436919
|
||
64 0.00000000 0.00000000 0.16915713 0.84877952 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001937
|
||
66 0.00000000 0.00000000 0.17464237 0.87630280 0.00000000
|
||
67 0.00000000 0.00000000 1.89792871 -0.37824685 0.00000000
|
||
68 0.05820140 0.09565224 0.00000000 0.00000000 0.01436919
|
||
69 0.00000000 0.00000000 0.87630280 -0.17464237 0.00000000
|
||
70 -0.03281690 0.05701702 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.03679594 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 -2.30755330 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 -1.76260147 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.43922646 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.21729271 0.27439877 0.00000000
|
||
6 0.00000000 0.00000000 0.27439877 0.21729271 0.00000000
|
||
7 0.00000000 0.20814347 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -1.73917029 2.19623659 0.00000000
|
||
9 0.00000000 0.00000000 2.19623659 1.73917029 0.00000000
|
||
10 0.00000000 0.01021137 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -2.06145865 2.60322463 0.00000000
|
||
12 0.00000000 0.00000000 2.60322463 2.06145865 0.00000000
|
||
13 0.00000000 2.42993156 0.00000000 0.00000000 0.00000000
|
||
14 0.00008954 0.08587280 0.00000000 0.00000000 0.01677581
|
||
15 -0.08854711 0.00000000 0.00000000 0.00000000 0.00000078
|
||
16 0.00000000 0.00000000 -0.16732712 0.21130188 0.00000000
|
||
17 -0.00008954 0.08587280 0.00000000 0.00000000 -0.01677581
|
||
18 0.00000000 0.00000000 0.21130188 0.16732712 0.00000000
|
||
19 0.00000000 0.21467371 0.00000000 0.00000000 0.00000000
|
||
20 -0.00058975 0.13132761 0.00000000 0.00000000 1.56605400
|
||
21 0.58323904 0.00000000 0.00000000 0.00000000 0.00007298
|
||
22 0.00000000 0.00000000 -1.75570063 2.21711123 0.00000000
|
||
23 0.00058975 0.13132761 0.00000000 0.00000000 -1.56605400
|
||
24 0.00000000 0.00000000 2.21711123 1.75570063 0.00000000
|
||
25 0.00000000 2.92329386 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.15368917 0.19407977 0.00000000
|
||
27 0.00000000 0.00000000 0.08679511 0.06873188 0.00000000
|
||
28 0.00001678 0.13699101 0.00000000 0.00000000 0.27165072
|
||
29 0.00000000 0.00000000 -0.06873188 0.08679511 0.00000000
|
||
30 -0.01659212 0.00000000 0.00000000 0.00000000 0.00001266
|
||
31 0.00000000 0.00000000 -0.31320497 0.39551746 0.00000000
|
||
32 0.00000000 0.00000000 0.19407977 0.15368917 0.00000000
|
||
33 -0.00001678 0.13699101 0.00000000 0.00000000 -0.27165072
|
||
34 0.00000000 0.00000000 0.39551746 0.31320497 0.00000000
|
||
35 0.00000000 0.75554277 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.03679586 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 -2.30755219 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 -1.76259914 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.43922641 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.21729264 -0.27439868 0.00000000
|
||
41 0.00000000 0.00000000 -0.27439868 -0.21729264 0.00000000
|
||
42 0.00000000 -0.20814348 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 1.73917053 -2.19623690 0.00000000
|
||
44 0.00000000 0.00000000 -2.19623690 -1.73917053 0.00000000
|
||
45 0.00000000 -0.01021183 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 2.06145862 -2.60322459 0.00000000
|
||
47 0.00000000 0.00000000 -2.60322459 -2.06145862 0.00000000
|
||
48 0.00000000 -2.42993221 0.00000000 0.00000000 0.00000000
|
||
49 0.00008954 0.08587279 0.00000000 0.00000000 -0.01677582
|
||
50 -0.08854711 0.00000000 0.00000000 0.00000000 -0.00000078
|
||
51 0.00000000 0.00000000 -0.16732712 0.21130187 0.00000000
|
||
52 -0.00008954 0.08587279 0.00000000 0.00000000 0.01677582
|
||
53 0.00000000 0.00000000 0.21130187 0.16732712 0.00000000
|
||
54 0.00000000 0.21467372 0.00000000 0.00000000 0.00000000
|
||
55 -0.00058975 0.13132759 0.00000000 0.00000000 -1.56605398
|
||
56 0.58323911 0.00000000 0.00000000 0.00000000 -0.00007298
|
||
57 0.00000000 0.00000000 -1.75570067 2.21711128 0.00000000
|
||
58 0.00058975 0.13132759 0.00000000 0.00000000 1.56605398
|
||
59 0.00000000 0.00000000 2.21711128 1.75570067 0.00000000
|
||
60 0.00000000 2.92329406 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.15368906 -0.19407964 0.00000000
|
||
62 0.00000000 0.00000000 -0.08679505 -0.06873184 0.00000000
|
||
63 -0.00001678 -0.13699100 0.00000000 0.00000000 0.27165072
|
||
64 0.00000000 0.00000000 0.06873184 -0.08679505 0.00000000
|
||
65 0.01659211 0.00000000 0.00000000 0.00000000 0.00001266
|
||
66 0.00000000 0.00000000 0.31320492 -0.39551740 0.00000000
|
||
67 0.00000000 0.00000000 -0.19407964 -0.15368906 0.00000000
|
||
68 0.00001678 -0.13699100 0.00000000 0.00000000 -0.27165072
|
||
69 0.00000000 0.00000000 -0.39551740 -0.31320492 0.00000000
|
||
70 0.00000000 -0.75554276 0.00000000 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 0.00000000 -0.67079960 -1.21148452
|
||
2 0.00000000 0.00000000 0.00000000 42.46050576 -0.00602875
|
||
3 0.00000000 0.00000000 0.00000000 61.33065710 3.60309087
|
||
4 0.00000000 0.00000000 0.00000000 -1.20624637 -0.10100893
|
||
5 0.00000000 -0.07000672 0.11866548 0.00000000 0.00000000
|
||
6 0.00000000 0.11866548 0.07000672 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.14261814 -0.19729442
|
||
8 0.00000000 -0.18075992 0.30639862 0.00000000 0.00000000
|
||
9 0.00000000 0.30639862 0.18075992 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 17.47825677 0.70462917
|
||
11 0.00000000 0.08265126 -0.14009871 0.00000000 0.00000000
|
||
12 0.00000000 -0.14009871 -0.08265126 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 18.14424157 0.99554446
|
||
14 -0.00000068 0.00000000 0.00000000 -0.34226734 -0.09871837
|
||
15 0.01937104 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.05244487 0.08889712 0.00000000 0.00000000
|
||
17 0.00000068 0.00000000 0.00000000 -0.34226734 -0.09871837
|
||
18 0.00000000 0.08889712 0.05244487 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.51537930 -0.29761676
|
||
20 -0.00006320 0.00000000 0.00000000 -0.17493474 -1.43665547
|
||
21 1.80832340 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.66949456 -1.13483237 0.00000000 0.00000000
|
||
23 0.00006320 0.00000000 0.00000000 -0.17493474 -1.43665547
|
||
24 0.00000000 -1.13483237 -0.66949456 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 7.21861149 -0.53902273
|
||
26 0.00000000 -0.11725371 0.19875189 0.00000000 0.00000000
|
||
27 0.00000000 0.08888455 0.05243745 0.00000000 0.00000000
|
||
28 -0.00001096 0.00000000 0.00000000 -0.42916393 -0.11761852
|
||
29 0.00000000 -0.05243745 0.08888455 0.00000000 0.00000000
|
||
30 0.31367523 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.10140300 -0.17188400 0.00000000 0.00000000
|
||
32 0.00000000 0.19875189 0.11725371 0.00000000 0.00000000
|
||
33 0.00001096 0.00000000 0.00000000 -0.42916393 -0.11761852
|
||
34 0.00000000 -0.17188400 -0.10140300 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 -0.39421659 -0.44596465
|
||
36 0.00000000 0.00000000 0.00000000 0.67079987 -1.21148440
|
||
37 0.00000000 0.00000000 0.00000000 -42.46050581 -0.00603900
|
||
38 0.00000000 0.00000000 0.00000000 -61.33065795 3.60307695
|
||
39 0.00000000 0.00000000 0.00000000 1.20624640 -0.10100887
|
||
40 0.00000000 -0.07000674 0.11866551 0.00000000 0.00000000
|
||
41 0.00000000 0.11866551 0.07000674 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.14261807 0.19729444
|
||
43 0.00000000 -0.18075995 0.30639868 0.00000000 0.00000000
|
||
44 0.00000000 0.30639868 0.18075995 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 17.47825698 -0.70462505
|
||
46 0.00000000 0.08265118 -0.14009858 0.00000000 0.00000000
|
||
47 0.00000000 -0.14009858 -0.08265118 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 18.14424172 -0.99554011
|
||
49 0.00000068 0.00000000 0.00000000 0.34226736 -0.09871832
|
||
50 -0.01937104 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.05244488 -0.08889713 0.00000000 0.00000000
|
||
52 -0.00000068 0.00000000 0.00000000 0.34226736 -0.09871832
|
||
53 0.00000000 -0.08889713 -0.05244488 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.51537923 -0.29761687
|
||
55 0.00006320 0.00000000 0.00000000 0.17493506 -1.43665566
|
||
56 -1.80832337 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.66949449 1.13483226 0.00000000 0.00000000
|
||
58 -0.00006320 0.00000000 0.00000000 0.17493506 -1.43665566
|
||
59 0.00000000 1.13483226 0.66949449 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -7.21861129 -0.53902466
|
||
61 0.00000000 -0.11725373 0.19875192 0.00000000 0.00000000
|
||
62 0.00000000 0.08888456 0.05243746 0.00000000 0.00000000
|
||
63 -0.00001096 0.00000000 0.00000000 -0.42916397 0.11761844
|
||
64 0.00000000 -0.05243746 0.08888456 0.00000000 0.00000000
|
||
65 0.31367523 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.10140298 -0.17188397 0.00000000 0.00000000
|
||
67 0.00000000 0.19875192 0.11725373 0.00000000 0.00000000
|
||
68 0.00001096 0.00000000 0.00000000 -0.42916397 0.11761844
|
||
69 0.00000000 -0.17188397 -0.10140298 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.39421674 0.44596458
|
||
26 27 28 29 30
|
||
1 -0.36819659 0.54671969 0.00000000 0.00000000 0.00000000
|
||
2 -7.57466595 -8.71078388 0.00000000 0.00000000 0.00000000
|
||
3 -6.66993029 -0.89128267 -0.00000000 0.00000000 0.00000000
|
||
4 -1.73683424 -0.00743481 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -3.53643754 0.08957925 -0.46870255
|
||
6 0.00000000 0.00000000 -0.08957925 -3.53643754 -2.35399874
|
||
7 0.11659434 -4.13977690 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 24.66607302 -0.62480059 1.45381205
|
||
9 0.00000000 0.00000000 0.62480059 24.66607302 7.30158547
|
||
10 -1.88085871 18.74206553 -0.00000000 -0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 2.10387693 -0.05329197 -0.13828737
|
||
12 0.00000000 0.00000000 0.05329197 2.10387693 -0.69453068
|
||
13 -4.12363736 1.91834179 0.00000000 0.00000000 0.00000000
|
||
14 -0.22870890 0.18544682 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.82992194 -0.02102222 -0.00202124
|
||
17 -0.22870890 0.18544682 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.02102222 0.82992194 -0.01015142
|
||
19 0.04563988 0.58545340 0.00000000 0.00000000 0.00000000
|
||
20 -2.30291557 -0.42178771 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 6.29322665 -0.15940972 0.01340599
|
||
23 -2.30291557 -0.42178771 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.15940972 6.29322665 0.06732989
|
||
25 -3.34469984 7.44065794 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -5.71386981 0.14473440 -0.70928735
|
||
27 0.00000000 0.00000000 -0.06472719 -2.55532026 -1.59311130
|
||
28 -0.33106356 -2.57754238 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -2.55532026 0.06472719 -0.31720294
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.61506117 0.04091009 -0.31483471
|
||
32 0.00000000 0.00000000 -0.14473440 -5.71386981 -3.56230517
|
||
33 -0.33106356 -2.57754238 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.04091009 -1.61506117 -1.58121714
|
||
35 -0.35828556 -4.70198260 0.00000000 0.00000000 0.00000000
|
||
36 0.36819651 0.54671971 0.00000000 0.00000000 0.00000000
|
||
37 7.57466582 -8.71078356 0.00000000 0.00000000 0.00000000
|
||
38 6.66993056 -0.89128251 0.00000000 0.00000000 0.00000000
|
||
39 1.73683423 -0.00743485 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 3.53643738 -0.08957924 -0.46870261
|
||
41 0.00000000 0.00000000 0.08957924 3.53643738 -2.35399905
|
||
42 0.11659442 4.13977690 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.00000000 -24.66607251 0.62480058 1.45381242
|
||
44 0.00000000 -0.00000000 -0.62480058 -24.66607251 7.30158734
|
||
45 -1.88085912 -18.74206571 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -2.10387698 0.05329197 -0.13828735
|
||
47 0.00000000 0.00000000 -0.05329197 -2.10387698 -0.69453059
|
||
48 -4.12363748 -1.91834181 0.00000000 0.00000000 0.00000000
|
||
49 0.22870889 0.18544681 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.82992194 -0.02102222 0.00202123
|
||
52 0.22870889 0.18544681 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.02102222 0.82992194 0.01015136
|
||
54 -0.04563989 0.58545341 0.00000000 0.00000000 0.00000000
|
||
55 2.30291543 -0.42178774 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 6.29322665 -0.15940972 -0.01340607
|
||
58 2.30291543 -0.42178774 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.15940972 6.29322665 -0.06733030
|
||
60 3.34469994 7.44065794 -0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 5.71386957 -0.14473439 -0.70928744
|
||
62 0.00000000 0.00000000 0.06472719 2.55532015 -1.59311152
|
||
63 -0.33106350 2.57754240 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 2.55532015 -0.06472719 -0.31720299
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.61506107 -0.04091008 -0.31483474
|
||
67 0.00000000 0.00000000 0.14473439 5.71386957 -3.56230565
|
||
68 -0.33106350 2.57754240 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.04091008 1.61506107 -1.58121730
|
||
70 -0.35828543 4.70198262 0.00000000 0.00000000 0.00000000
|
||
31 32 33 34 35
|
||
1 0.00000000 -1.54566864 -0.02767978 0.00000000 0.00000000
|
||
2 0.00000000 -2.98563763 75.33572087 0.00000000 0.00000000
|
||
3 0.00000000 2.21667174 42.58759417 0.00000000 0.00000000
|
||
4 0.00000000 0.19163826 -0.20486245 0.00000000 0.00000000
|
||
5 2.35399874 0.00000000 -0.00000000 6.91259284 0.03980517
|
||
6 -0.46870255 0.00000000 0.00000000 0.03980517 -6.91259284
|
||
7 0.00000000 -5.27476518 0.13190950 0.00000000 0.00000000
|
||
8 -7.30158547 0.00000000 0.00000000 -28.59672280 -0.16467011
|
||
9 1.45381205 0.00000000 -0.00000000 -0.16467011 28.59672280
|
||
10 0.00000000 19.06473554 34.57529059 0.00000000 0.00000000
|
||
11 0.69453068 0.00000000 0.00000000 0.99823275 0.00574818
|
||
12 -0.13828737 0.00000000 0.00000000 0.00574818 -0.99823275
|
||
13 0.00000000 -0.52379299 13.86772348 0.00000000 0.00000000
|
||
14 0.00000000 -0.02759942 -0.52958871 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01015142 0.00000000 0.00000000 -0.46110341 -0.00265520
|
||
17 0.00000000 -0.02759942 -0.52958871 0.00000000 0.00000000
|
||
18 -0.00202124 0.00000000 0.00000000 -0.00265520 0.46110341
|
||
19 0.00000000 0.00039376 1.00330288 0.00000000 0.00000000
|
||
20 0.00000000 -0.86094852 0.77525000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.06732989 0.00000000 0.00000000 -3.32903885 -0.01916979
|
||
23 0.00000000 -0.86094852 0.77525000 0.00000000 0.00000000
|
||
24 0.01340599 0.00000000 0.00000000 -0.01916979 3.32903885
|
||
25 0.00000000 2.63892538 10.35200888 0.00000000 0.00000000
|
||
26 3.56230517 0.00000000 -0.00000000 10.09547458 0.05813334
|
||
27 -0.31720294 0.00000000 0.00000000 0.02599802 -4.51483349
|
||
28 0.00000000 -3.27264056 -0.67545754 0.00000000 0.00000000
|
||
29 1.59311130 0.00000000 -0.00000000 4.51483349 0.02599802
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.58121714 0.00000000 -0.00000000 4.28719766 0.02468721
|
||
32 -0.70928735 0.00000000 0.00000000 0.05813334 -10.09547458
|
||
33 0.00000000 -3.27264056 -0.67545754 0.00000000 0.00000000
|
||
34 -0.31483471 0.00000000 0.00000000 0.02468721 -4.28719766
|
||
35 0.00000000 -7.37163639 -0.85133130 0.00000000 0.00000000
|
||
36 0.00000000 -1.54566866 0.02767985 0.00000000 0.00000000
|
||
37 0.00000000 -2.98564004 -75.33572078 -0.00000000 -0.00000000
|
||
38 0.00000000 2.21667017 -42.58759426 -0.00000000 -0.00000000
|
||
39 0.00000000 0.19163828 0.20486244 0.00000000 0.00000000
|
||
40 2.35399905 0.00000000 0.00000000 -6.91259280 -0.03980517
|
||
41 -0.46870261 0.00000000 0.00000000 -0.03980517 6.91259280
|
||
42 0.00000000 5.27476520 0.13190933 0.00000000 0.00000000
|
||
43 -7.30158734 0.00000000 -0.00000000 28.59672269 0.16467011
|
||
44 1.45381242 0.00000000 0.00000000 0.16467011 -28.59672269
|
||
45 0.00000000 -19.06473448 34.57529121 0.00000000 0.00000000
|
||
46 0.69453059 0.00000000 0.00000000 -0.99823274 -0.00574818
|
||
47 -0.13828735 0.00000000 0.00000000 -0.00574818 0.99823274
|
||
48 0.00000000 0.52379350 13.86772347 0.00000000 0.00000000
|
||
49 0.00000000 -0.02759941 0.52958871 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01015136 0.00000000 0.00000000 -0.46110341 -0.00265520
|
||
52 0.00000000 -0.02759941 0.52958871 0.00000000 0.00000000
|
||
53 0.00202123 0.00000000 0.00000000 -0.00265520 0.46110341
|
||
54 0.00000000 0.00039374 -1.00330288 0.00000000 0.00000000
|
||
55 0.00000000 -0.86094853 -0.77524997 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.06733030 0.00000000 0.00000000 -3.32903883 -0.01916979
|
||
58 0.00000000 -0.86094853 -0.77524997 0.00000000 0.00000000
|
||
59 -0.01340607 0.00000000 0.00000000 -0.01916979 3.32903883
|
||
60 0.00000000 2.63892504 -10.35200897 -0.00000000 -0.00000000
|
||
61 3.56230565 0.00000000 0.00000000 -10.09547451 -0.05813334
|
||
62 -0.31720299 0.00000000 0.00000000 -0.02599802 4.51483345
|
||
63 0.00000000 3.27264055 -0.67545765 0.00000000 0.00000000
|
||
64 1.59311152 0.00000000 0.00000000 -4.51483345 -0.02599802
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.58121730 0.00000000 0.00000000 -4.28719765 -0.02468721
|
||
67 -0.70928744 0.00000000 -0.00000000 -0.05813334 10.09547451
|
||
68 0.00000000 3.27264055 -0.67545765 0.00000000 0.00000000
|
||
69 -0.31483474 0.00000000 0.00000000 -0.02468721 4.28719765
|
||
70 0.00000000 7.37163638 -0.85133154 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.19989200 -0.00000536 -0.07476208
|
||
15 0.00000000 0.00000000 -0.00000618 0.23081540 -0.00042715
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.19989200 0.00000536 0.07476208
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -1.40417413 -0.00003762 0.12563215
|
||
21 0.00000000 0.00000000 -0.00004344 1.62140063 0.00071779
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 1.40417413 0.00003762 -0.12563215
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.45081769 -0.01456805 0.00000000 0.00000000 0.00000000
|
||
27 0.01954509 0.60483540 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.24852802 -0.00003345 -0.56487343
|
||
29 -0.60483540 0.01954509 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 -0.00003862 1.44167598 -0.00322737
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.01456805 -0.45081769 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.24852802 0.00003345 0.56487343
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.19989200 0.00000536 -0.07476205
|
||
50 0.00000000 0.00000000 0.00000618 -0.23081540 -0.00042715
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.19989200 -0.00000536 0.07476205
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 1.40417412 0.00003762 0.12563239
|
||
56 0.00000000 0.00000000 0.00004344 -1.62140061 0.00071779
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -1.40417412 -0.00003762 -0.12563239
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.45081770 -0.01456805 0.00000000 0.00000000 0.00000000
|
||
62 0.01954509 0.60483541 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.24852813 -0.00003345 0.56487321
|
||
64 -0.60483541 0.01954509 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 -0.00003862 1.44167611 0.00322737
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.01456805 -0.45081770 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.24852813 0.00003345 -0.56487321
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 -5.77573073 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 24.78787364 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 17.50119762 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.34189617 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.59941673
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.36386398
|
||
7 0.00000000 0.26336894 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.15852038
|
||
9 0.00000000 0.00000000 -0.00000000 0.00000000 -0.09622664
|
||
10 0.00000000 13.24895871 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.07477332
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04538966
|
||
13 0.00000000 3.26873364 0.00000000 0.00000000 0.00000000
|
||
14 0.00036992 -0.87162266 0.00000000 0.00000000 0.00000000
|
||
15 -0.08632782 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.34025272
|
||
17 -0.00036992 -0.87162266 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.20654363
|
||
19 0.00000000 0.76609884 0.00000000 0.00000000 0.00000000
|
||
20 -0.00062163 -1.73397798 0.00000000 0.00000000 0.00000000
|
||
21 0.14506751 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00000000 -1.07883729
|
||
23 0.00062163 -1.73397798 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00000000 0.00000000 -0.65488667
|
||
25 0.00000000 1.50435556 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.26694892 0.77604657 0.84112437
|
||
27 0.00000000 0.00000000 -1.04117572 0.35814956 0.22834180
|
||
28 0.00279498 -1.72339205 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.35814956 -1.04117572 0.37616225
|
||
30 -0.65225965 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -1.09066851
|
||
32 0.00000000 0.00000000 0.77604657 -0.26694892 0.51058778
|
||
33 -0.00279498 -1.72339205 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.66206857
|
||
35 0.00000000 -1.42618476 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 5.77573121 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 -24.78787422 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 -17.50119800 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 -0.34189629 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.59941694
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.36386410
|
||
42 0.00000000 0.26336912 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.15852181
|
||
44 0.00000000 0.00000000 0.00000000 -0.00000000 -0.09622751
|
||
45 0.00000000 13.24895794 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.07477340
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.04538970
|
||
48 0.00000000 3.26873360 0.00000000 0.00000000 0.00000000
|
||
49 0.00036992 0.87162268 0.00000000 0.00000000 0.00000000
|
||
50 -0.08632778 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.34025265
|
||
52 -0.00036992 0.87162268 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.20654359
|
||
54 0.00000000 -0.76609875 0.00000000 0.00000000 0.00000000
|
||
55 -0.00062163 1.73397804 0.00000000 0.00000000 0.00000000
|
||
56 0.14506779 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00000000 1.07883759
|
||
58 0.00062163 1.73397804 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00000000 0.00000000 0.65488685
|
||
60 0.00000000 -1.50435521 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.26694892 -0.77604656 0.84112478
|
||
62 0.00000000 0.00000000 1.04117572 -0.35814955 0.22834191
|
||
63 -0.00279498 -1.72339193 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.35814955 1.04117572 0.37616244
|
||
65 0.65225940 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -1.09066844
|
||
67 0.00000000 0.00000000 -0.77604656 0.26694892 0.51058803
|
||
68 0.00279498 -1.72339193 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.66206853
|
||
70 0.00000000 -1.42618463 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 -6.01804313 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 9.31962168 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 4.77013586 -0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 1.49398799 0.00000000 0.00000000 0.00000000
|
||
5 0.36386398 0.00000000 -2.50865205 -0.07888986 0.00000000
|
||
6 -0.59941673 0.00000000 -0.07888986 2.50865205 0.00000000
|
||
7 0.00000000 3.22351057 0.00000000 0.00000000 0.00000000
|
||
8 -0.09622664 -0.00000000 21.90686854 0.68890775 0.00000000
|
||
9 0.15852038 0.00000000 0.68890775 -21.90686854 0.00000000
|
||
10 0.00000000 -13.63920456 0.00000000 0.00000000 0.00000000
|
||
11 -0.04538966 0.00000000 1.67862619 0.05278795 0.00000000
|
||
12 0.07477332 0.00000000 0.05278795 -1.67862619 0.00000000
|
||
13 0.00000000 -0.87315109 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 -0.38003156 0.00000000 0.00000000 -0.00074336
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.81777990
|
||
16 0.20654363 0.00000000 1.35766313 0.04269458 0.00000000
|
||
17 0.00000000 -0.38003156 0.00000000 0.00000000 0.00074336
|
||
18 -0.34025272 0.00000000 0.04269458 -1.35766313 0.00000000
|
||
19 0.00000000 -1.39796707 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 -0.59843505 0.00000000 0.00000000 0.00028602
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.31465173
|
||
22 -0.65488667 0.00000000 5.34800589 0.16817934 0.00000000
|
||
23 0.00000000 -0.59843505 0.00000000 0.00000000 -0.00028602
|
||
24 1.07883729 0.00000000 0.16817934 -5.34800589 0.00000000
|
||
25 0.00000000 -5.79262861 0.00000000 0.00000000 0.00000000
|
||
26 0.51058778 0.00000000 -5.73214084 -0.18025927 0.00000000
|
||
27 -0.37616225 0.00000000 -0.08061440 2.56349132 0.00000000
|
||
28 0.00000000 2.28223385 0.00000000 0.00000000 0.00034261
|
||
29 0.22834180 0.00000000 -2.56349132 -0.08061440 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.37691206
|
||
31 -0.66206857 0.00000000 -0.26700654 -0.00839658 0.00000000
|
||
32 -0.84112437 0.00000000 -0.18025927 5.73214084 0.00000000
|
||
33 0.00000000 2.28223385 0.00000000 0.00000000 -0.00034261
|
||
34 1.09066851 0.00000000 -0.00839658 0.26700654 0.00000000
|
||
35 0.00000000 2.41170815 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 -6.01804276 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 9.31962057 0.00000000 -0.00000000 0.00000000
|
||
38 0.00000000 4.77013473 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 1.49398797 0.00000000 0.00000000 0.00000000
|
||
40 0.36386410 0.00000000 2.50865201 0.07888986 0.00000000
|
||
41 -0.59941694 0.00000000 0.07888986 -2.50865201 0.00000000
|
||
42 0.00000000 -3.22351053 0.00000000 0.00000000 0.00000000
|
||
43 -0.09622751 0.00000000 -21.90686849 -0.68890774 0.00000000
|
||
44 0.15852181 0.00000000 -0.68890774 21.90686849 0.00000000
|
||
45 0.00000000 13.63920506 0.00000000 0.00000000 0.00000000
|
||
46 -0.04538970 0.00000000 -1.67862619 -0.05278795 0.00000000
|
||
47 0.07477340 0.00000000 -0.05278795 1.67862619 0.00000000
|
||
48 0.00000000 0.87315130 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 -0.38003150 0.00000000 0.00000000 -0.00074336
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.81777992
|
||
51 -0.20654359 0.00000000 1.35766315 0.04269458 0.00000000
|
||
52 0.00000000 -0.38003150 0.00000000 0.00000000 0.00074336
|
||
53 0.34025265 0.00000000 0.04269458 -1.35766315 0.00000000
|
||
54 0.00000000 -1.39796710 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 -0.59843492 0.00000000 0.00000000 0.00028602
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.31465169
|
||
57 0.65488685 0.00000000 5.34800582 0.16817934 0.00000000
|
||
58 0.00000000 -0.59843492 0.00000000 0.00000000 -0.00028602
|
||
59 -1.07883759 0.00000000 0.16817934 -5.34800582 0.00000000
|
||
60 0.00000000 -5.79262865 0.00000000 0.00000000 0.00000000
|
||
61 0.51058803 0.00000000 5.73214077 0.18025927 0.00000000
|
||
62 -0.37616244 0.00000000 0.08061440 -2.56349128 0.00000000
|
||
63 0.00000000 -2.28223394 0.00000000 0.00000000 -0.00034261
|
||
64 0.22834191 0.00000000 2.56349128 0.08061440 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.37691202
|
||
66 -0.66206853 0.00000000 0.26700661 0.00839659 0.00000000
|
||
67 -0.84112478 0.00000000 0.18025927 -5.73214077 0.00000000
|
||
68 0.00000000 -2.28223394 0.00000000 0.00000000 0.00034261
|
||
69 1.09066844 0.00000000 0.00839659 -0.26700661 0.00000000
|
||
70 0.00000000 -2.41170817 0.00000000 0.00000000 0.00000000
|
||
51 52 53 54 55
|
||
1 0.00000000 6.15244185 2.19252233 0.00000000 0.00000000
|
||
2 0.00000000 0.89692698 -79.23839159 -0.00000000 -0.00000000
|
||
3 0.00000000 -3.98382450 -12.05877991 0.00000000 0.00000000
|
||
4 0.00000000 -1.72485945 -0.91607450 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.45209975 -1.10886955
|
||
6 0.00000000 0.00000000 0.00000000 -1.10886955 0.45209975
|
||
7 0.00000000 1.07281334 2.88884873 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 2.13863203 5.24544398
|
||
9 0.00000000 0.00000000 0.00000000 5.24544398 -2.13863203
|
||
10 0.00000000 -4.44238346 -51.43875299 -0.00000000 -0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.14815884 -0.36339065
|
||
12 0.00000000 0.00000000 0.00000000 -0.36339065 0.14815884
|
||
13 0.00000000 -1.17336310 -4.42793762 0.00000000 0.00000000
|
||
14 -0.70821817 -0.46623442 0.70505004 0.00000000 0.00000000
|
||
15 0.00085836 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.10545019 0.25863873
|
||
17 0.70821817 -0.46623442 0.70505004 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.25863873 -0.10545019
|
||
19 0.00000000 0.36141508 -2.59345569 0.00000000 0.00000000
|
||
20 0.27249639 0.80931693 -2.40364493 0.00000000 0.00000000
|
||
21 -0.00033027 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.05611875 0.13764302
|
||
23 -0.27249639 0.80931693 -2.40364493 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.13764302 -0.05611875
|
||
25 0.00000000 -2.04469890 -9.58656878 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.27851708 -3.13583151
|
||
27 0.00000000 0.00000000 0.00000000 -1.40238648 0.57177022
|
||
28 0.32641542 0.72903213 2.97539268 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.57177022 -1.40238648
|
||
30 -0.00039562 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.36951705 -0.90631812
|
||
32 0.00000000 0.00000000 0.00000000 -3.13583151 1.27851708
|
||
33 -0.32641542 0.72903213 2.97539268 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.90631812 0.36951705
|
||
35 0.00000000 0.48743275 9.19185149 0.00000000 0.00000000
|
||
36 0.00000000 6.15244165 -2.19252268 0.00000000 0.00000000
|
||
37 0.00000000 0.89693320 79.23839146 0.00000000 0.00000000
|
||
38 0.00000000 -3.98382331 12.05878012 0.00000000 0.00000000
|
||
39 0.00000000 -1.72485939 0.91607460 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.45209979 -1.10886963
|
||
41 0.00000000 0.00000000 0.00000000 -1.10886963 0.45209979
|
||
42 0.00000000 -1.07281316 2.88884878 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -0.00000000 2.13863221 5.24544443
|
||
44 0.00000000 0.00000000 0.00000000 5.24544443 -2.13863221
|
||
45 0.00000000 4.44237955 -51.43875321 -0.00000000 -0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.14815884 -0.36339066
|
||
47 0.00000000 0.00000000 0.00000000 -0.36339066 0.14815884
|
||
48 0.00000000 1.17336270 -4.42793771 0.00000000 0.00000000
|
||
49 -0.70821818 -0.46623449 -0.70505000 0.00000000 0.00000000
|
||
50 0.00085836 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.10545019 -0.25863873
|
||
52 0.70821818 -0.46623449 -0.70505000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.25863873 0.10545019
|
||
54 0.00000000 0.36141528 2.59345569 0.00000000 0.00000000
|
||
55 0.27249636 0.80931708 2.40364489 0.00000000 0.00000000
|
||
56 -0.00033027 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.05611877 -0.13764307
|
||
58 -0.27249636 0.80931708 2.40364489 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.13764307 0.05611877
|
||
60 0.00000000 -2.04469817 9.58656895 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.27851715 -3.13583169
|
||
62 0.00000000 0.00000000 0.00000000 -1.40238656 0.57177025
|
||
63 -0.32641538 -0.72903190 2.97539271 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.57177025 -1.40238656
|
||
65 0.00039562 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.36951707 -0.90631818
|
||
67 0.00000000 0.00000000 0.00000000 -3.13583169 1.27851715
|
||
68 0.32641538 -0.72903190 2.97539271 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.90631818 0.36951707
|
||
70 0.00000000 -0.48743209 9.19185146 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 -2.13765921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -1.89665490 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
3 2.02101859 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.48165548 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -3.72022426 0.05649344 0.39216092 0.82365457
|
||
6 0.00000000 0.05649344 3.72022426 0.82365457 -0.39216092
|
||
7 -3.34574672 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 17.10132717 -0.25969209 0.57537613 1.20846101
|
||
9 0.00000000 -0.25969209 -17.10132717 1.20846101 -0.57537613
|
||
10 15.30364897 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.69031897 0.01048283 -0.04659510 -0.09786356
|
||
12 0.00000000 0.01048283 0.69031897 -0.09786356 0.04659510
|
||
13 -0.04818446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.11641502 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.40194986 0.00610381 -0.28011722 -0.58832948
|
||
17 0.11641502 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00610381 0.40194986 -0.58832948 0.28011722
|
||
19 -0.51109031 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.72765137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 1.45303311 -0.02206502 -0.20462484 -0.42977302
|
||
23 -0.72765137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.02206502 -1.45303311 -0.42977302 0.20462484
|
||
25 2.26261876 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -7.42479241 0.11274914 -0.11246081 -0.23620115
|
||
27 0.00000000 0.05042295 3.32046811 -0.10563236 0.05029400
|
||
28 -3.11854414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -3.32046811 0.05042295 -0.05029400 -0.10563236
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -3.05548247 0.04639901 -0.70179527 -1.47397881
|
||
32 0.00000000 0.11274914 7.42479241 -0.23620115 0.11246081
|
||
33 -3.11854414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.04639901 3.05548247 -1.47397881 0.70179527
|
||
35 -6.04071786 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -2.13765920 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -1.89665480 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 2.02101828 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.48165548 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 3.72022421 -0.05649344 0.39216096 0.82365466
|
||
41 0.00000000 -0.05649344 -3.72022421 0.82365466 -0.39216096
|
||
42 3.34574677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -17.10132712 0.25969209 0.57537593 1.20846059
|
||
44 0.00000000 0.25969209 17.10132712 1.20846059 -0.57537593
|
||
45 -15.30364925 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.69031897 -0.01048283 -0.04659509 -0.09786354
|
||
47 0.00000000 -0.01048283 -0.69031897 -0.09786354 0.04659509
|
||
48 0.04818454 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.11641503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.40194989 0.00610381 0.28011721 0.58832947
|
||
52 0.11641503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00610381 0.40194989 0.58832947 -0.28011721
|
||
54 -0.51109030 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.72765133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 1.45303309 -0.02206502 0.20462485 0.42977305
|
||
58 -0.72765133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.02206502 -1.45303309 0.42977305 -0.20462485
|
||
60 2.26261878 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 7.42479236 -0.11274913 -0.11246072 -0.23620095
|
||
62 0.00000000 -0.05042295 -3.32046809 -0.10563228 0.05029396
|
||
63 3.11854418 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 3.32046809 -0.05042295 -0.05029396 -0.10563228
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 3.05548251 -0.04639901 -0.70179523 -1.47397873
|
||
67 0.00000000 -0.11274913 -7.42479236 -0.23620095 0.11246072
|
||
68 3.11854418 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 -0.04639901 -3.05548251 -1.47397873 0.70179523
|
||
70 6.04071799 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 -0.02633128 0.00000000 0.00000000 4.86203522 7.41549409
|
||
2 19.59169669 0.00000000 0.00000000 -52.84557004 -9.84039212
|
||
3 20.17801954 0.00000000 0.00000000 -17.70978554 -5.74299727
|
||
4 -0.32317573 0.00000000 0.00000000 -0.47882020 -1.90706033
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 3.43053118 0.00000000 0.00000000 -0.96383127 -0.37675023
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -4.83479138 0.00000000 0.00000000 -26.64332505 2.68995519
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 6.03253851 0.00000000 0.00000000 -4.00555684 0.26556097
|
||
14 -0.62505790 -1.46587688 0.00086991 2.65316438 1.59622370
|
||
15 0.00000000 0.00100449 1.69264882 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.62505790 1.46587688 -0.00086991 2.65316438 1.59622370
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.67850186 0.00000000 0.00000000 -0.70348678 3.32091636
|
||
20 -1.57567669 -0.58255288 0.00034571 1.30836051 1.40343856
|
||
21 0.00000000 0.00039919 0.67267412 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -1.57567669 0.58255288 -0.00034571 1.30836051 1.40343856
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 1.12852008 0.00000000 0.00000000 -3.57299144 2.91600483
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 2.71699925 -1.19273137 0.00070781 1.78961964 -0.35939204
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00081731 1.37724755 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 2.71699925 1.19273137 -0.00070781 1.78961964 -0.35939204
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 7.25549834 0.00000000 0.00000000 3.20679737 0.56239354
|
||
36 0.02633135 0.00000000 0.00000000 -4.86203570 7.41549377
|
||
37 -19.59169670 0.00000000 0.00000000 52.84557066 -9.84038932
|
||
38 -20.17801959 0.00000000 0.00000000 17.70978591 -5.74299622
|
||
39 0.32317571 0.00000000 0.00000000 0.47882032 -1.90706030
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 3.43053115 0.00000000 0.00000000 -0.96383129 0.37675010
|
||
43 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -4.83479125 0.00000000 0.00000000 -26.64332487 -2.68995641
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 6.03253851 0.00000000 0.00000000 -4.00555683 -0.26556118
|
||
49 0.62505790 1.46587688 -0.00086991 -2.65316448 1.59622354
|
||
50 0.00000000 -0.00100449 -1.69264882 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.62505790 -1.46587688 0.00086991 -2.65316448 1.59622354
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.67850185 0.00000000 0.00000000 0.70348657 3.32091639
|
||
55 1.57567670 0.58255288 -0.00034571 -1.30836060 1.40343845
|
||
56 0.00000000 -0.00039919 -0.67267412 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 1.57567670 -0.58255288 0.00034571 -1.30836060 1.40343845
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -1.12852010 0.00000000 0.00000000 3.57299125 2.91600496
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.71699922 -1.19273137 0.00070781 1.78961962 0.35939210
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00081731 1.37724755 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 2.71699922 1.19273137 -0.00070781 1.78961962 0.35939210
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 7.25549829 0.00000000 0.00000000 3.20679741 -0.56239345
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -6.78169280 -59.00258859 -70.87490072
|
||
2 0.00000000 0.00000000 -125.71886633 24.32426919 26.11911578
|
||
3 0.00000000 0.00000000 -10.16472992 32.03766611 35.57936299
|
||
4 0.00000000 0.00000000 0.06468093 17.15389850 19.92356468
|
||
5 -2.05137820 2.69566756 0.00000000 0.00000000 0.00000000
|
||
6 -2.69566756 -2.05137820 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 21.99166417 0.67340814 -2.61616798
|
||
8 -2.11968558 2.78542867 0.00000000 0.00000000 0.00000000
|
||
9 -2.78542867 -2.11968558 -0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -124.26634673 -1.04448567 -0.85072241
|
||
11 -0.71208641 0.93573591 0.00000000 0.00000000 0.00000000
|
||
12 -0.93573591 -0.71208641 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -8.03806594 1.04615850 -1.23388278
|
||
14 0.00000000 0.00000000 1.16079937 -3.30606675 -3.02389597
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -2.14100246 2.81344068 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 1.16079937 -3.30606675 -3.02389597
|
||
18 -2.81344068 -2.14100246 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -1.59608049 -1.77772674 -4.88185660
|
||
20 0.00000000 0.00000000 -10.40255303 -2.40811823 -2.57720405
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -1.30414197 1.71374210 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -10.40255303 -2.40811823 -2.57720405
|
||
24 -1.71374210 -1.30414197 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -25.06233467 -0.86429642 -2.98149133
|
||
26 -0.34538256 0.45385905 0.00000000 0.00000000 0.00000000
|
||
27 -0.20297194 -0.15445978 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 15.92513917 0.34066330 0.28529304
|
||
29 -0.15445978 0.20297194 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.27516568 1.67566505 0.00000000 0.00000000 0.00000000
|
||
32 -0.45385905 -0.34538256 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 15.92513917 0.34066330 0.28529304
|
||
34 -1.67566505 -1.27516568 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 33.28015037 2.21997714 -0.43590601
|
||
36 0.00000000 0.00000000 6.78169283 -59.00258874 70.87490059
|
||
37 0.00000000 0.00000000 125.71886630 24.32426929 -26.11911574
|
||
38 0.00000000 0.00000000 10.16472990 32.03766619 -35.57936292
|
||
39 0.00000000 0.00000000 -0.06468094 17.15389855 -19.92356464
|
||
40 2.05137820 -2.69566756 0.00000000 0.00000000 0.00000000
|
||
41 2.69566756 2.05137820 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 21.99166417 -0.67340813 -2.61616798
|
||
43 2.11968558 -2.78542867 -0.00000000 0.00000000 0.00000000
|
||
44 2.78542867 2.11968558 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -124.26634674 1.04448563 -0.85072241
|
||
46 0.71208641 -0.93573591 0.00000000 0.00000000 0.00000000
|
||
47 0.93573591 0.71208641 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -8.03806594 -1.04615850 -1.23388279
|
||
49 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -2.14100246 2.81344068 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596
|
||
53 -2.81344068 -2.14100246 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 1.59608050 -1.77772675 4.88185660
|
||
55 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -1.30414197 1.71374210 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404
|
||
59 -1.71374210 -1.30414197 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 25.06233468 -0.86429642 2.98149133
|
||
61 0.34538256 -0.45385906 0.00000000 0.00000000 0.00000000
|
||
62 0.20297194 0.15445978 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304
|
||
64 0.15445978 -0.20297194 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.27516568 -1.67566505 0.00000000 0.00000000 0.00000000
|
||
67 0.45385906 0.34538256 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304
|
||
69 1.67566505 1.27516568 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 33.28015037 -2.21997713 -0.43590602
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.68213030
|
||
2 0.16442065
|
||
3 0.19609012
|
||
4 0.47912633
|
||
5 0.47912633
|
||
6 0.56023110
|
||
7 0.78414867
|
||
8 0.79202693
|
||
9 0.79202693
|
||
10 0.99857209
|
||
11 1.07316751
|
||
12 1.52450226
|
||
13 1.71503177
|
||
14 1.71503177
|
||
15 2.00060809
|
||
16 2.00060809
|
||
17 2.15109842
|
||
18 2.21746418
|
||
19 2.21746418
|
||
20 2.55785715
|
||
21 2.55785715
|
||
22 2.62039363
|
||
23 2.62039363
|
||
24 2.77511188
|
||
25 2.84568054
|
||
26 3.30704845
|
||
27 3.77553136
|
||
28 3.85513617
|
||
29 3.85513617
|
||
30 4.19105477
|
||
31 4.19105477
|
||
32 5.10301552
|
||
33 5.62915125
|
||
34 5.76596532
|
||
35 5.76596532
|
||
36 5.77709625
|
||
37 5.77709625
|
||
38 6.87086621
|
||
39 6.87086621
|
||
40 6.90574840
|
||
41 6.90574840
|
||
42 6.99777558
|
||
43 7.12083802
|
||
44 7.12083802
|
||
45 7.18143462
|
||
46 7.18143462
|
||
47 7.27560401
|
||
48 7.45130970
|
||
49 7.45130970
|
||
50 7.89437530
|
||
51 7.89437530
|
||
52 8.90170851
|
||
53 8.93552211
|
||
54 9.18249457
|
||
55 9.18249457
|
||
56 9.66164553
|
||
57 10.15119295
|
||
58 10.15119295
|
||
59 10.77474813
|
||
60 10.77474813
|
||
61 11.30542223
|
||
62 11.38524574
|
||
63 11.38524574
|
||
64 13.63025898
|
||
65 13.85132950
|
||
66 15.22384081
|
||
67 15.22384081
|
||
68 18.34049240
|
||
69 27.56147608
|
||
70 34.44247514
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.68213030
|
||
2 0.16442065
|
||
3 0.19609012
|
||
4 0.47912633
|
||
5 0.47912633
|
||
6 0.56023110
|
||
7 0.78414867
|
||
8 0.79202693
|
||
9 0.79202693
|
||
10 0.99857209
|
||
11 1.07316751
|
||
12 1.52450226
|
||
13 1.71503177
|
||
14 1.71503177
|
||
15 2.00060809
|
||
16 2.00060809
|
||
17 2.15109842
|
||
18 2.21746418
|
||
19 2.21746418
|
||
20 2.55785715
|
||
21 2.55785715
|
||
22 2.62039363
|
||
23 2.62039363
|
||
24 2.77511188
|
||
25 2.84568054
|
||
26 3.30704845
|
||
27 3.77553136
|
||
28 3.85513617
|
||
29 3.85513617
|
||
30 4.19105477
|
||
31 4.19105477
|
||
32 5.10301552
|
||
33 5.62915125
|
||
34 5.76596532
|
||
35 5.76596532
|
||
36 5.77709625
|
||
37 5.77709625
|
||
38 6.87086621
|
||
39 6.87086621
|
||
40 6.90574840
|
||
41 6.90574840
|
||
42 6.99777558
|
||
43 7.12083802
|
||
44 7.12083802
|
||
45 7.18143462
|
||
46 7.18143462
|
||
47 7.27560401
|
||
48 7.45130970
|
||
49 7.45130970
|
||
50 7.89437530
|
||
51 7.89437530
|
||
52 8.90170851
|
||
53 8.93552211
|
||
54 9.18249457
|
||
55 9.18249457
|
||
56 9.66164553
|
||
57 10.15119295
|
||
58 10.15119295
|
||
59 10.77474813
|
||
60 10.77474813
|
||
61 11.30542223
|
||
62 11.38524574
|
||
63 11.38524574
|
||
64 13.63025898
|
||
65 13.85132950
|
||
66 15.22384081
|
||
67 15.22384081
|
||
68 18.34049240
|
||
69 27.56147608
|
||
70 34.44247514
|
||
|
||
Total CPU time for UHF = 2.020 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.663 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 | 0.846551 | 23.035825 |
|
||
| 2 | 0.869202 | 23.652178 |
|
||
| 3 | 0.878220 | 23.897595 |
|
||
| 4 | 0.926964 | 25.223979 |
|
||
| 5 | 1.161257 | 31.599402 |
|
||
| 6 | 1.161257 | 31.599402 |
|
||
| 7 | 1.242361 | 33.806376 |
|
||
| 8 | 1.250177 | 34.019052 |
|
||
| 9 | 1.250177 | 34.019052 |
|
||
| 10 | 1.343840 | 36.567760 |
|
||
| 11 | 1.466279 | 39.899483 |
|
||
| 12 | 1.474157 | 40.113861 |
|
||
| 13 | 1.474157 | 40.113861 |
|
||
| 14 | 1.496585 | 40.724156 |
|
||
| 15 | 1.496585 | 40.724156 |
|
||
| 16 | 1.506347 | 40.989801 |
|
||
| 17 | 1.680702 | 45.734241 |
|
||
| 18 | 1.755298 | 47.764086 |
|
||
| 19 | 1.777246 | 48.361332 |
|
||
| 20 | 1.793743 | 48.810239 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -18.561711 -18.561711| -0.195598 -0.195598| 0.954976 0.954976| -18.748503 -18.748503|
|
||
| 2| 4.474114 4.474114| -0.161981 -0.161981| 0.995827 0.995827| 4.312809 4.312809|
|
||
| 3| 5.335884 5.335884| -0.171052 -0.171052| 0.995402 0.995402| 5.165619 5.165619|
|
||
| 4| 13.037691 13.037691| -0.483049 -0.483049| 0.989303 0.989303| 12.559809 12.559809|
|
||
| 5| 13.037691 13.037691| -0.483049 -0.483049| 0.989303 0.989303| 12.559809 12.559809|
|
||
| 6| 15.244665 15.244665| -0.561534 -0.561534| 0.985941 0.985941| 14.691025 14.691025|
|
||
| 7| 21.337772 21.337772| -0.564021 -0.564021| 0.976641 0.976641| 20.786926 20.786926|
|
||
| 8| 21.552150 21.552150| -0.447873 -0.447873| 0.986337 0.986337| 21.110397 21.110397|
|
||
| 9| 21.552150 21.552150| -0.447873 -0.447873| 0.986337 0.986337| 21.110397 21.110397|
|
||
| 10| 27.172531 27.172531| -0.929946 -0.929946| 0.929351 0.929351| 26.308285 26.308285|
|
||
| 11| 29.202375 29.202375| -0.302119 -0.302119| 0.646602 0.646602| 29.007025 29.007025|
|
||
| 12| 41.483819 41.483819| -1.515830 -1.515830| 0.193850 0.193850| 41.189976 41.189976|
|
||
| 13| 46.668391 46.668391| -1.028679 -1.028679| 0.934686 0.934686| 45.706900 45.706900|
|
||
| 14| 46.668391 46.668391| -1.028679 -1.028679| 0.934686 0.934686| 45.706900 45.706900|
|
||
| 15| 54.439319 54.439319| -0.501644 -0.501644| 0.888734 0.888734| 53.993491 53.993491|
|
||
| 16| 54.439319 54.439319| -0.501644 -0.501644| 0.888734 0.888734| 53.993491 53.993491|
|
||
| 17| 58.534369 58.534369| -1.009408 -1.009408| 0.860469 0.860469| 57.665805 57.665805|
|
||
| 18| 60.340274 60.340274| -1.436996 -1.436996| 0.756857 0.756857| 59.252673 59.252673|
|
||
| 19| 60.340274 60.340274| -1.436996 -1.436996| 0.756857 0.756857| 59.252673 59.252673|
|
||
| 20| 69.602838 69.602838| -0.724697 -0.724697| 0.950383 0.950383| 68.914098 68.914098|
|
||
| 21| 69.602838 69.602838| -0.724697 -0.724697| 0.950383 0.950383| 68.914098 68.914098|
|
||
| 22| 71.304543 71.304543| -0.776076 -0.776076| 0.723165 0.723165| 70.743312 70.743312|
|
||
| 23| 71.304543 71.304543| -0.776076 -0.776076| 0.723165 0.723165| 70.743312 70.743312|
|
||
| 24| 75.514641 75.514641| -0.963620 -0.963620| 0.854449 0.854449| 74.691276 74.691276|
|
||
| 25| 77.434912 77.434912| -2.327031 -2.327031| 0.259498 0.259498| 76.831052 76.831052|
|
||
| 26| 89.989372 89.989372| -17.470144 -17.470144| 0.023342 0.023342| 89.581592 89.581592|
|
||
| 27| 102.737441 102.737441| -2.718206 -2.718206| 0.383129 0.383129| 101.696016 101.696016|
|
||
| 28| 104.903598 104.903598| -1.180283 -1.180283| 0.471501 0.471501| 104.347094 104.347094|
|
||
| 29| 104.903598 104.903598| -1.180283 -1.180283| 0.471501 0.471501| 104.347094 104.347094|
|
||
| 30| 114.044409 114.044409| -0.508573 -0.508573| 0.668579 0.668579| 113.704387 113.704387|
|
||
| 31| 114.044409 114.044409| -0.508573 -0.508573| 0.668579 0.668579| 113.704387 113.704387|
|
||
| 32| 138.860125 138.860125| -3.047735 -3.047735| 0.144069 0.144069| 138.421042 138.421042|
|
||
| 33| 153.177008 153.177008| -0.803326 -0.803326| 0.269381 0.269381| 152.960607 152.960607|
|
||
| 34| 156.899908 156.899908| -1.834721 -1.834721| 0.450217 0.450217| 156.073885 156.073885|
|
||
| 35| 156.899908 156.899908| -1.834721 -1.834721| 0.450217 0.450217| 156.073885 156.073885|
|
||
| 36| 157.202796 157.202796| -0.465945 -0.465945| 0.932490 0.932490| 156.768307 156.768307|
|
||
| 37| 157.202796 157.202796| -0.465945 -0.465945| 0.932490 0.932490| 156.768307 156.768307|
|
||
| 38| 186.965793 186.965793| -1.919494 -1.919494| 0.789727 0.789727| 185.449917 185.449917|
|
||
| 39| 186.965793 186.965793| -1.919494 -1.919494| 0.789727 0.789727| 185.449917 185.449917|
|
||
| 40| 187.914986 187.914986| -0.462421 -0.462421| 0.686739 0.686739| 187.597423 187.597423|
|
||
| 41| 187.914986 187.914986| -0.462421 -0.462421| 0.686739 0.686739| 187.597423 187.597423|
|
||
| 42| 190.419172 190.419172| 3.990559 3.990559| 0.055291 0.055291| 190.639815 190.639815|
|
||
| 43| 193.767872 193.767872| -1.803264 -1.803264| 0.624955 0.624955| 192.640913 192.640913|
|
||
| 44| 193.767872 193.767872| -1.803264 -1.803264| 0.624955 0.624955| 192.640913 192.640913|
|
||
| 45| 195.416790 195.416790| 1.766156 1.766156| 0.330709 0.330709| 196.000873 196.000873|
|
||
| 46| 195.416790 195.416790| 1.766156 1.766156| 0.330709 0.330709| 196.000873 196.000873|
|
||
| 47| 197.979269 197.979269| -1.748226 -1.748226| 0.703844 0.703844| 196.748792 196.748792|
|
||
| 48| 202.760465 202.760465| -1.306447 -1.306447| 0.617654 0.617654| 201.953532 201.953532|
|
||
| 49| 202.760465 202.760465| -1.306447 -1.306447| 0.617654 0.617654| 201.953532 201.953532|
|
||
| 50| 214.816894 214.816894| -2.421242 -2.421242| 0.664808 0.664808| 213.207233 213.207233|
|
||
| 51| 214.816894 214.816894| -2.421242 -2.421242| 0.664808 0.664808| 213.207233 213.207233|
|
||
| 52| 242.227827 242.227827| -1.669269 -1.669269| 0.643905 0.643905| 241.152976 241.152976|
|
||
| 53| 243.147942 243.147942| -0.609643 -0.609643| 0.762038 0.762038| 242.683371 242.683371|
|
||
| 54| 249.868404 249.868404| -2.009043 -2.009043| 0.859871 0.859871| 248.140886 248.140886|
|
||
| 55| 249.868404 249.868404| -2.009043 -2.009043| 0.859871 0.859871| 248.140886 248.140886|
|
||
| 56| 262.906766 262.906766| 1.060181 1.060181| 0.119899 0.119899| 263.033881 263.033881|
|
||
| 57| 276.228030 276.228030| -1.612195 -1.612195| 0.511657 0.511657| 275.403139 275.403139|
|
||
| 58| 276.228030 276.228030| -1.612195 -1.612195| 0.511657 0.511657| 275.403139 275.403139|
|
||
| 59| 293.195831 293.195831| -1.665506 -1.665506| 0.661428 0.661428| 292.094218 292.094218|
|
||
| 60| 293.195831 293.195831| -1.665506 -1.665506| 0.661428 0.661428| 292.094218 292.094218|
|
||
| 61| 307.636209 307.636209| -3.243334 -3.243334| 0.355621 0.355621| 306.482810 306.482810|
|
||
| 62| 309.808317 309.808317| -2.716596 -2.716596| 0.095900 0.095900| 309.547796 309.547796|
|
||
| 63| 309.808317 309.808317| -2.716596 -2.716596| 0.095900 0.095900| 309.547796 309.547796|
|
||
| 64| 370.898239 370.898239| -3.713780 -3.713780| 0.094449 0.094449| 370.547477 370.547477|
|
||
| 65| 376.913874 376.913874| -1.789594 -1.789594| 0.781804 0.781804| 375.514763 375.514763|
|
||
| 66| 414.261809 414.261809| -1.436546 -1.436546| 0.842819 0.842819| 413.051061 413.051061|
|
||
| 67| 414.261809 414.261809| -1.436546 -1.436546| 0.842819 0.842819| 413.051061 413.051061|
|
||
| 68| 499.070218 499.070218| -0.140562 -0.140562| 0.874402 0.874402| 498.947310 498.947310|
|
||
| 69| 749.985965 749.985965| -2.952344 -2.952344| 0.925124 0.925124| 747.254681 747.254681|
|
||
| 70| 937.227487 937.227487| -3.362446 -3.362446| 0.889174 0.889174| 934.237687 934.237687|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -18.748503 eV
|
||
UG0W0 LUMO energy: 4.312809 eV
|
||
UG0W0 HOMO-LUMO gap : 23.061312 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.123101 au
|
||
RPA@UG0W0 correlation energy: -0.058395 au
|
||
GM@UG0W0 total energy : -1.174393 au
|
||
GM@UG0W0 correlation energy: -0.109687 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.527044 | 14.341586 |
|
||
| 2 | 0.570911 | 15.535266 |
|
||
| 3 | 0.592959 | 16.135246 |
|
||
| 4 | 0.650426 | 17.699002 |
|
||
| 5 | 0.707269 | 19.245772 |
|
||
| 6 | 0.707269 | 19.245772 |
|
||
| 7 | 0.820318 | 22.321993 |
|
||
| 8 | 0.820318 | 22.321993 |
|
||
| 9 | 0.837996 | 22.803037 |
|
||
| 10 | 0.948957 | 25.822425 |
|
||
| 11 | 1.077087 | 29.309036 |
|
||
| 12 | 1.091877 | 29.711492 |
|
||
| 13 | 1.091877 | 29.711492 |
|
||
| 14 | 1.117952 | 30.421011 |
|
||
| 15 | 1.117952 | 30.421011 |
|
||
| 16 | 1.121395 | 30.514711 |
|
||
| 17 | 1.229256 | 33.449753 |
|
||
| 18 | 1.348557 | 36.696099 |
|
||
| 19 | 1.413375 | 38.459903 |
|
||
| 20 | 1.438699 | 39.148992 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
2 0.000000 0.000000 0.000001 0.000000 0.000000
|
||
3 0.000000 0.000000 -0.915105 0.837417 0.331036
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
7 -0.795400 0.700648 0.000000 1.123570 0.614456
|
||
8 0.700648 0.795400 -0.000000 1.123570 0.614456
|
||
9 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
10 0.000000 -0.000000 0.716736 0.513710 0.324992
|
||
11 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
14 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
15 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
16 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
17 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
18 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
19 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
20 0.000000 0.000000 -0.169218 0.028635 0.027464
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 14.341586 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.661474
|
||
1A -> 6A = -0.245323
|
||
1B -> 2B = -0.661474
|
||
1B -> 6B = -0.245323
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 15.535266 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697165
|
||
1B -> 3B = 0.697165
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 16.135246 eV f = 0.3310 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.702321
|
||
1B -> 2B = -0.702321
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 17.699002 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.706907
|
||
1B -> 3B = -0.706907
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 19.245772 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.701142
|
||
1B -> 4B = 0.699052
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 19.245772 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.701142
|
||
1B -> 5B = -0.699052
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 22.321993 eV f = 0.6145 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.579044
|
||
1A -> 5A = -0.405745
|
||
1B -> 4B = -0.590588
|
||
1B -> 5B = 0.388750
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 22.321993 eV f = 0.6145 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.405745
|
||
1A -> 5A = 0.579044
|
||
1B -> 4B = -0.388750
|
||
1B -> 5B = -0.590588
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 22.803037 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.249810
|
||
1A -> 6A = 0.652136
|
||
1B -> 2B = -0.249810
|
||
1B -> 6B = 0.652136
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 25.822425 eV f = 0.3250 <S**2> = -.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.702273
|
||
1B -> 6B = 0.702273
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 29.309036 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.701461
|
||
1B -> 7B = 0.701461
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 29.711492 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.630633
|
||
1A -> 9A = -0.317231
|
||
1B -> 8B = -0.704460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 29.711492 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.317231
|
||
1A -> 9A = 0.630633
|
||
1B -> 9B = -0.704460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 30.421011 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.671078
|
||
1A -> 9A = -0.221400
|
||
1B -> 8B = 0.704229
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 30.421011 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.221400
|
||
1A -> 9A = 0.671078
|
||
1B -> 9B = 0.704229
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 30.514711 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.696722
|
||
1A -> 10A = -0.118553
|
||
1B -> 7B = 0.696722
|
||
1B -> 10B = 0.118553
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 33.449753 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.698599
|
||
1B -> 10B = -0.698599
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 36.696099 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.118775
|
||
1A -> 10A = 0.696918
|
||
1B -> 7B = 0.118775
|
||
1B -> 10B = -0.696918
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 38.459903 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.698069
|
||
1B -> 11B = -0.698069
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 39.148992 eV f = 0.0275 <S**2> = -.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.706720
|
||
1B -> 11B = -0.706720
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 1.912406
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0647059635
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.468 seconds
|
||
|
||
Total CPU time for QuAcK = 18.317 seconds
|
||
|