2649 lines
189 KiB
Plaintext
2649 lines
189 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
|
|
0
|
|
Computed Electron repulsion integrals Integrals in parallel in 3.567635 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 1.9842124317
|
|
|
|
------------------
|
|
Nuclear repulsion energy = 0.5039782959
|
|
------------------
|
|
|
|
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 = 1.150 seconds
|
|
|
|
|
|
Lowdin orthogonalization
|
|
|
|
|
|
************************************************
|
|
* Unrestricted Hartree-Fock calculation *
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------------
|
|
| # | E(UHF) | Ex(UHF) | Conv |
|
|
----------------------------------------------------------
|
|
| 1 | -1.0441996663 | -0.6675542760 | 1.000000 |
|
|
| 2 | -1.0899069942 | -0.5897011019 | 0.020170 |
|
|
| 3 | -1.0919650006 | -0.5735415507 | 0.007390 |
|
|
| 4 | -1.0922704248 | -0.5696607818 | 0.005509 |
|
|
| 5 | -1.0924479015 | -0.5684007725 | 0.004671 |
|
|
| 6 | -1.0925835013 | -0.5677903383 | 0.004096 |
|
|
| 7 | -1.0926898633 | -0.5673940912 | 0.003624 |
|
|
| 8 | -1.0927736870 | -0.5671005882 | 0.003217 |
|
|
| 9 | -1.0928399129 | -0.5668727637 | 0.002860 |
|
|
| 10 | -1.0928923332 | -0.5666931230 | 0.002545 |
|
|
| 11 | -1.0929338872 | -0.5665506960 | 0.002266 |
|
|
| 12 | -1.0929668659 | -0.5664375295 | 0.002019 |
|
|
| 13 | -1.0929930635 | -0.5663475202 | 0.001800 |
|
|
| 14 | -1.0930138897 | -0.5662758872 | 0.001605 |
|
|
| 15 | -1.0930304556 | -0.5662188560 | 0.001431 |
|
|
| 16 | -1.0930436389 | -0.5661734367 | 0.001277 |
|
|
| 17 | -1.0930541341 | -0.5661372568 | 0.001139 |
|
|
| 18 | -1.0930624920 | -0.5661084316 | 0.001017 |
|
|
| 19 | -1.0930691493 | -0.5660854627 | 0.000907 |
|
|
| 20 | -1.0930744530 | -0.5660671583 | 0.000810 |
|
|
| 21 | -1.0930786791 | -0.5660525699 | 0.000723 |
|
|
| 22 | -1.0930820468 | -0.5660409421 | 0.000645 |
|
|
| 23 | -1.0930847308 | -0.5660316737 | 0.000576 |
|
|
| 24 | -1.0930868701 | -0.5660242855 | 0.000514 |
|
|
| 25 | -1.0930885752 | -0.5660183959 | 0.000459 |
|
|
| 26 | -1.0930899344 | -0.5660137009 | 0.000410 |
|
|
| 27 | -1.0930910180 | -0.5660099579 | 0.000366 |
|
|
| 28 | -1.0930918817 | -0.5660069740 | 0.000327 |
|
|
| 29 | -1.0930925703 | -0.5660045951 | 0.000292 |
|
|
| 30 | -1.0930931192 | -0.5660026986 | 0.000260 |
|
|
| 31 | -1.0930935569 | -0.5660011866 | 0.000233 |
|
|
| 32 | -1.0930939058 | -0.5659999812 | 0.000208 |
|
|
| 33 | -1.0930941839 | -0.5659990201 | 0.000185 |
|
|
| 34 | -1.0930944057 | -0.5659982539 | 0.000166 |
|
|
| 35 | -1.0930945825 | -0.5659976430 | 0.000148 |
|
|
| 36 | -1.0930947234 | -0.5659971560 | 0.000132 |
|
|
| 37 | -1.0930948358 | -0.5659967677 | 0.000118 |
|
|
| 38 | -1.0930949254 | -0.5659964581 | 0.000105 |
|
|
| 39 | -1.0930949968 | -0.5659962113 | 0.000094 |
|
|
| 40 | -1.0930950538 | -0.5659960146 | 0.000084 |
|
|
| 41 | -1.0930950992 | -0.5659958577 | 0.000075 |
|
|
| 42 | -1.0930951354 | -0.5659957326 | 0.000067 |
|
|
| 43 | -1.0930951643 | -0.5659956329 | 0.000060 |
|
|
| 44 | -1.0930951873 | -0.5659955534 | 0.000053 |
|
|
| 45 | -1.0930952056 | -0.5659954900 | 0.000048 |
|
|
| 46 | -1.0930952202 | -0.5659954394 | 0.000043 |
|
|
| 47 | -1.0930952319 | -0.5659953991 | 0.000038 |
|
|
| 48 | -1.0930952412 | -0.5659953670 | 0.000034 |
|
|
| 49 | -1.0930952486 | -0.5659953414 | 0.000030 |
|
|
| 50 | -1.0930952545 | -0.5659953210 | 0.000027 |
|
|
| 51 | -1.0930952592 | -0.5659953047 | 0.000024 |
|
|
| 52 | -1.0930952630 | -0.5659952917 | 0.000022 |
|
|
| 53 | -1.0930952660 | -0.5659952814 | 0.000019 |
|
|
| 54 | -1.0930952684 | -0.5659952731 | 0.000017 |
|
|
| 55 | -1.0930952703 | -0.5659952666 | 0.000015 |
|
|
| 56 | -1.0930952718 | -0.5659952613 | 0.000014 |
|
|
| 57 | -1.0930952730 | -0.5659952571 | 0.000012 |
|
|
| 58 | -1.0930952740 | -0.5659952538 | 0.000011 |
|
|
| 59 | -1.0930952747 | -0.5659952511 | 0.000010 |
|
|
| 60 | -1.0930952754 | -0.5659952490 | 0.000009 |
|
|
| 61 | -1.0930952758 | -0.5659952473 | 0.000008 |
|
|
| 62 | -1.0930952762 | -0.5659952460 | 0.000007 |
|
|
| 63 | -1.0930952765 | -0.5659952449 | 0.000006 |
|
|
| 64 | -1.0930952768 | -0.5659952440 | 0.000006 |
|
|
| 65 | -1.0930952770 | -0.5659952434 | 0.000005 |
|
|
| 66 | -1.0930952771 | -0.5659952428 | 0.000004 |
|
|
| 67 | -1.0930952773 | -0.5659952424 | 0.000004 |
|
|
| 68 | -1.0930952774 | -0.5659952420 | 0.000004 |
|
|
| 69 | -1.0930952775 | -0.5659952418 | 0.000003 |
|
|
| 70 | -1.0930952775 | -0.5659952415 | 0.000003 |
|
|
| 71 | -1.0930952776 | -0.5659952414 | 0.000003 |
|
|
| 72 | -1.0930952776 | -0.5659952412 | 0.000002 |
|
|
| 73 | -1.0930952776 | -0.5659952411 | 0.000002 |
|
|
| 74 | -1.0930952777 | -0.5659952410 | 0.000002 |
|
|
| 75 | -1.0930952777 | -0.5659952410 | 0.000002 |
|
|
| 76 | -1.0930952777 | -0.5659952409 | 0.000001 |
|
|
| 77 | -1.0930952777 | -0.5659952409 | 0.000001 |
|
|
| 78 | -1.0930952777 | -0.5659952408 | 0.000001 |
|
|
| 79 | -1.0930952777 | -0.5659952408 | 0.000001 |
|
|
| 80 | -1.0930952777 | -0.5659952408 | 0.000001 |
|
|
| 81 | -1.0930952777 | -0.5659952408 | 0.000001 |
|
|
| 82 | -1.0930952778 | -0.5659952407 | 0.000001 |
|
|
| 83 | -1.0930952778 | -0.5659952407 | 0.000001 |
|
|
| 84 | -1.0930952778 | -0.5659952407 | 0.000001 |
|
|
| 85 | -1.0930952778 | -0.5659952407 | 0.000001 |
|
|
| 86 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 87 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 88 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 89 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 90 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 91 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 92 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 93 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 94 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 95 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 96 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 97 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 98 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 99 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
| 100 | -1.0930952778 | -0.5659952407 | 0.000000 |
|
|
----------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -2.1630688143 au
|
|
One-electron a energy: -1.0815344072 au
|
|
One-electron b energy: -1.0815344072 au
|
|
Kinetic energy: 0.8915150045 au
|
|
Kinetic a energy: 0.4457575022 au
|
|
Kinetic b energy: 0.4457575022 au
|
|
Potential energy: -3.0545838188 au
|
|
Potential a energy: -1.5272919094 au
|
|
Potential b energy: -1.5272919094 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.5659952407 au
|
|
Two-electron aa energy: -0.0000000000 au
|
|
Two-electron ab energy: 0.5659952407 au
|
|
Two-electron bb energy: 0.0000000000 au
|
|
Hartree energy: 1.1319904814 au
|
|
Hartree aa energy: 0.2829976203 au
|
|
Hartree ab energy: 0.5659952407 au
|
|
Hartree bb energy: 0.2829976203 au
|
|
Exchange energy: -0.5659952407 au
|
|
Exchange a energy: -0.2829976203 au
|
|
Exchange b energy: -0.2829976203 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.5970735737 au
|
|
Nuclear repulsion: 0.5039782959 au
|
|
UHF energy: -1.0930952778 au
|
|
-------------------------------------------------
|
|
UHF HOMO a energy: -14.028535 eV
|
|
UHF LUMO a energy: 2.776149 eV
|
|
UHF HOMOa-LUMOa gap: 16.804684 eV
|
|
-------------------------------------------------
|
|
UHF HOMO b energy: -14.028535 eV
|
|
UHF LUMO b energy: 2.776149 eV
|
|
UHF HOMOb-LUMOb gap : 16.804684 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 -0.71022419 0.49626788 -0.09788983 -0.21521230 0.00000000
|
|
2 0.02900075 0.07669122 -0.19667968 0.34962699 0.00000000
|
|
3 0.07978020 -0.54444533 1.70771058 -1.92781679 0.00000000
|
|
4 0.06905153 1.68216068 -1.12725176 2.66225495 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.14590867
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.44963498
|
|
7 -0.00555529 0.02399732 0.01456943 0.11583544 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.52339609
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.61290750
|
|
10 0.00049053 -0.09145187 -0.03332176 -0.35064928 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.26710822
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.82312585
|
|
13 -0.02458884 0.06905851 0.01785723 0.51487411 0.00000000
|
|
14 -0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00148236
|
|
17 -0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00456806
|
|
19 -0.00203184 0.00782315 -0.01686303 0.02293252 0.00000000
|
|
20 0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00206609
|
|
23 0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636690
|
|
25 -0.00435436 0.10085063 -0.18026167 0.35432972 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.21172420
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.29178602
|
|
28 -0.00186183 0.01694133 0.00725809 0.07136449 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.09468594
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.09597103
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.65245337
|
|
33 -0.00186183 0.01694133 0.00725809 0.07136449 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29574619
|
|
35 -0.00482028 0.05322692 0.01900926 0.21325103 0.00000000
|
|
36 -0.71022642 -0.49626656 -0.09788976 0.21521214 0.00000000
|
|
37 0.02900063 -0.07669117 -0.19668007 -0.34962631 0.00000000
|
|
38 0.07977979 0.54444322 1.70771363 1.92781316 0.00000000
|
|
39 0.06905121 -1.68215916 -1.12725788 -2.66225321 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14590877
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.44963527
|
|
42 0.00555527 0.02399724 -0.01456928 0.11583564 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52339641
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.61290850
|
|
45 -0.00049052 -0.09145160 0.03332127 -0.35064990 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.26710852
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.82312677
|
|
48 0.02458881 0.06905819 -0.01785669 0.51487462 0.00000000
|
|
49 -0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00148235
|
|
52 -0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00456805
|
|
54 -0.00203184 -0.00782312 -0.01686307 -0.02293249 0.00000000
|
|
55 0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00206608
|
|
58 0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00636688
|
|
60 -0.00435437 -0.10085043 -0.18026218 -0.35432931 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21172433
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.29178620
|
|
63 0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09468600
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09597109
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.65245378
|
|
68 0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.29574638
|
|
70 0.00482027 0.05322680 -0.01900896 0.21325130 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.17808627 0.00000000 0.00000000 0.31498692
|
|
2 0.00000000 0.10149537 0.00000000 0.00000000 0.09991618
|
|
3 0.00000000 -1.14862854 0.00000000 0.00000000 6.36536911
|
|
4 0.00000000 0.41683181 0.00000000 0.00000000 1.02034804
|
|
5 0.44963498 0.00000000 -0.30410425 -0.57669405 0.00000000
|
|
6 -0.14590867 0.00000000 -0.57669405 0.30410425 0.00000000
|
|
7 0.00000000 0.64682047 0.00000000 0.00000000 0.41993199
|
|
8 -1.61290750 0.00000000 1.11781409 2.11978864 0.00000000
|
|
9 0.52339609 0.00000000 2.11978864 -1.11781409 0.00000000
|
|
10 0.00000000 -2.31743988 0.00000000 0.00000000 -1.37001424
|
|
11 0.82312585 0.00000000 -0.77361597 -1.46706179 0.00000000
|
|
12 -0.26710822 0.00000000 -1.46706179 0.77361597 0.00000000
|
|
13 0.00000000 1.33701617 0.00000000 0.00000000 5.05749327
|
|
14 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00456806 0.00000000 0.00373135 0.00707601 0.00000000
|
|
17 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
|
|
18 -0.00148236 0.00000000 0.00707601 -0.00373135 0.00000000
|
|
19 0.00000000 -0.00805177 0.00000000 0.00000000 0.00031065
|
|
20 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00636690 0.00000000 -0.01552216 -0.02943576 0.00000000
|
|
23 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
|
|
24 0.00206609 0.00000000 -0.02943576 0.01552216 0.00000000
|
|
25 0.00000000 0.09794742 0.00000000 0.00000000 0.72333879
|
|
26 0.65245337 0.00000000 -0.44014545 -0.83467844 0.00000000
|
|
27 -0.09468594 0.00000000 -0.37327955 0.19683903 0.00000000
|
|
28 0.00000000 0.42264373 0.00000000 0.00000000 0.25849618
|
|
29 0.29178602 0.00000000 -0.19683903 -0.37327955 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.29574619 0.00000000 -0.19958221 -0.37848162 0.00000000
|
|
32 -0.21172420 0.00000000 -0.83467844 0.44014545 0.00000000
|
|
33 0.00000000 0.42264373 0.00000000 0.00000000 0.25849618
|
|
34 -0.09597103 0.00000000 -0.37848162 0.19958221 0.00000000
|
|
35 0.00000000 0.92736837 0.00000000 0.00000000 0.77691702
|
|
36 0.00000000 0.17808655 0.00000000 0.00000000 -0.31498906
|
|
37 0.00000000 0.10149525 0.00000000 0.00000000 -0.09991735
|
|
38 0.00000000 -1.14862662 0.00000000 0.00000000 -6.36536399
|
|
39 0.00000000 0.41683148 0.00000000 0.00000000 -1.02034844
|
|
40 0.44963527 0.00000000 0.30410403 0.57669364 0.00000000
|
|
41 -0.14590877 0.00000000 0.57669364 -0.30410403 0.00000000
|
|
42 0.00000000 -0.64682049 0.00000000 0.00000000 0.41993151
|
|
43 -1.61290850 0.00000000 -1.11781327 -2.11978709 0.00000000
|
|
44 0.52339641 0.00000000 -2.11978709 1.11781327 0.00000000
|
|
45 0.00000000 2.31743992 0.00000000 0.00000000 -1.37001249
|
|
46 0.82312677 0.00000000 0.77361564 1.46706117 0.00000000
|
|
47 -0.26710852 0.00000000 1.46706117 -0.77361564 0.00000000
|
|
48 0.00000000 -1.33701700 0.00000000 0.00000000 5.05749248
|
|
49 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00456805 0.00000000 0.00373135 0.00707601 0.00000000
|
|
52 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
|
|
53 0.00148235 0.00000000 0.00707601 -0.00373135 0.00000000
|
|
54 0.00000000 -0.00805178 0.00000000 0.00000000 -0.00031072
|
|
55 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00636688 0.00000000 -0.01552215 -0.02943574 0.00000000
|
|
58 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
|
|
59 -0.00206608 0.00000000 -0.02943574 0.01552215 0.00000000
|
|
60 0.00000000 0.09794738 0.00000000 0.00000000 -0.72333949
|
|
61 0.65245378 0.00000000 0.44014513 0.83467783 0.00000000
|
|
62 -0.09468600 0.00000000 0.37327927 -0.19683889 0.00000000
|
|
63 0.00000000 -0.42264374 0.00000000 0.00000000 0.25849587
|
|
64 0.29178620 0.00000000 0.19683889 0.37327927 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.29574638 0.00000000 0.19958206 0.37848135 0.00000000
|
|
67 -0.21172433 0.00000000 0.83467783 -0.44014513 0.00000000
|
|
68 0.00000000 -0.42264374 0.00000000 0.00000000 0.25849587
|
|
69 -0.09597109 0.00000000 0.37848135 -0.19958206 0.00000000
|
|
70 0.00000000 -0.92736841 0.00000000 0.00000000 0.77691632
|
|
11 12 13 14 15
|
|
1 -1.94101213 1.91107488 0.00000000 0.00000000 0.41516078
|
|
2 -0.93435437 1.36896339 0.00000000 0.00000000 0.28863586
|
|
3 4.35104523 -8.21550292 0.00000000 0.00000000 -1.27085498
|
|
4 -0.27970049 1.10078009 0.00000000 0.00000000 0.18264309
|
|
5 0.00000000 0.00000000 -0.72847340 1.24250755 0.00000000
|
|
6 0.00000000 0.00000000 -1.24250755 -0.72847340 0.00000000
|
|
7 0.25705042 0.09246745 0.00000000 0.00000000 1.53539656
|
|
8 0.00000000 0.00000000 2.75016417 -4.69076806 0.00000000
|
|
9 0.00000000 0.00000000 4.69076806 2.75016417 0.00000000
|
|
10 -0.95146042 -0.29142250 0.00000000 0.00000000 -5.81180811
|
|
11 0.00000000 0.00000000 -0.49910544 0.85129022 0.00000000
|
|
12 0.00000000 0.00000000 -0.85129022 -0.49910544 0.00000000
|
|
13 0.35764302 -1.62808535 0.00000000 0.00000000 1.36702789
|
|
14 -0.04073572 0.02460917 0.00000000 0.00000000 0.01408702
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00989197 0.01687206 0.00000000
|
|
17 -0.04073572 0.02460917 0.00000000 0.00000000 0.01408702
|
|
18 0.00000000 0.00000000 -0.01687206 -0.00989197 0.00000000
|
|
19 -0.05345876 0.06065905 0.00000000 0.00000000 -0.03399613
|
|
20 -0.72572368 0.82094143 0.00000000 0.00000000 0.09623174
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.04658921 -0.07946404 0.00000000
|
|
23 -0.72572368 0.82094143 0.00000000 0.00000000 0.09623174
|
|
24 0.00000000 0.00000000 0.07946404 0.04658921 0.00000000
|
|
25 -0.64004266 0.77378243 0.00000000 0.00000000 0.31830207
|
|
26 0.00000000 0.00000000 -1.07564457 1.83465381 0.00000000
|
|
27 0.00000000 0.00000000 -0.82048213 -0.48104287 0.00000000
|
|
28 0.16729410 0.06343665 0.00000000 0.00000000 1.02084639
|
|
29 0.00000000 0.00000000 -0.48104287 0.82048213 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.48820603 0.83269983 0.00000000
|
|
32 0.00000000 0.00000000 -1.83465381 -1.07564457 0.00000000
|
|
33 0.16729410 0.06343665 0.00000000 0.00000000 1.02084639
|
|
34 0.00000000 0.00000000 -0.83269983 -0.48820603 0.00000000
|
|
35 0.37821233 0.19925600 0.00000000 0.00000000 2.25009657
|
|
36 -1.94101481 -1.91107145 0.00000000 0.00000000 0.41516033
|
|
37 -0.93435657 -1.36896189 0.00000000 0.00000000 0.28863578
|
|
38 4.35106703 8.21549578 0.00000000 0.00000000 -1.27085287
|
|
39 -0.27970163 -1.10077984 0.00000000 0.00000000 0.18264329
|
|
40 0.00000000 0.00000000 -0.72847382 1.24250828 0.00000000
|
|
41 0.00000000 0.00000000 -1.24250828 -0.72847382 0.00000000
|
|
42 -0.25705077 0.09246807 0.00000000 0.00000000 -1.53539668
|
|
43 0.00000000 0.00000000 2.75016586 -4.69077093 0.00000000
|
|
44 0.00000000 0.00000000 4.69077093 2.75016586 0.00000000
|
|
45 0.95146162 -0.29142486 0.00000000 0.00000000 5.81180862
|
|
46 0.00000000 0.00000000 -0.49910593 0.85129106 0.00000000
|
|
47 0.00000000 0.00000000 -0.85129106 -0.49910593 0.00000000
|
|
48 -0.35765181 -1.62808455 0.00000000 0.00000000 -1.36702908
|
|
49 -0.04073575 -0.02460910 0.00000000 0.00000000 0.01408702
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00989197 -0.01687205 0.00000000
|
|
52 -0.04073575 -0.02460910 0.00000000 0.00000000 0.01408702
|
|
53 0.00000000 0.00000000 0.01687205 0.00989197 0.00000000
|
|
54 -0.05345886 -0.06065894 0.00000000 0.00000000 -0.03399614
|
|
55 -0.72572519 -0.82094013 0.00000000 0.00000000 0.09623157
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.04658917 0.07946398 0.00000000
|
|
58 -0.72572519 -0.82094013 0.00000000 0.00000000 0.09623157
|
|
59 0.00000000 0.00000000 -0.07946398 -0.04658917 0.00000000
|
|
60 -0.64004300 -0.77378131 0.00000000 0.00000000 0.31830236
|
|
61 0.00000000 0.00000000 -1.07564519 1.83465488 0.00000000
|
|
62 0.00000000 0.00000000 -0.82048261 -0.48104315 0.00000000
|
|
63 -0.16729431 0.06343706 0.00000000 0.00000000 -1.02084647
|
|
64 0.00000000 0.00000000 -0.48104315 0.82048261 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.48820631 0.83270032 0.00000000
|
|
67 0.00000000 0.00000000 -1.83465488 -1.07564519 0.00000000
|
|
68 -0.16729431 0.06343706 0.00000000 0.00000000 -1.02084647
|
|
69 0.00000000 0.00000000 -0.83270032 -0.48820631 0.00000000
|
|
70 -0.37821295 0.19925692 0.00000000 0.00000000 -2.25009683
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.30031731 1.64914059 -0.27216834
|
|
6 0.00000000 0.00000000 -1.64914059 -0.30031731 -0.49990676
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 1.14760070 -6.30185078 1.02426591
|
|
9 0.00000000 0.00000000 6.30185078 1.14760070 1.88132626
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.29235628 1.60542395 -0.13540973
|
|
12 0.00000000 0.00000000 -1.60542395 -0.29235628 -0.24871460
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.08448565 -0.00011765 0.00000000 0.00000000 0.00000000
|
|
15 -0.00013585 -0.09755563 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00460297 -0.02527641 0.04649171
|
|
17 -0.08448565 0.00011765 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.02527641 0.00460297 0.08539392
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.58520627 0.00081491 0.00000000 0.00000000 0.00000000
|
|
21 0.00094098 0.67573800 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.04232846 0.23243942 -0.32518493
|
|
23 0.58520627 -0.00081491 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 -0.23243942 -0.04232846 -0.59728529
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -0.43956021 2.41376889 -0.40819856
|
|
27 0.00000000 0.00000000 -1.07947027 -0.19657730 -0.33530333
|
|
28 0.00917793 -0.00001278 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 -0.19657730 1.07947027 -0.18255195
|
|
30 -0.00001476 -0.01059776 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.20180981 1.10820366 -0.15479798
|
|
32 0.00000000 0.00000000 -2.41376889 -0.43956021 -0.74976104
|
|
33 -0.00917793 0.00001278 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 -1.10820366 -0.20180981 -0.28432607
|
|
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 0.30031721 -1.64914004 -0.27216788
|
|
41 0.00000000 0.00000000 1.64914004 0.30031721 -0.49990591
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -1.14760035 6.30184883 1.02426415
|
|
44 0.00000000 0.00000000 -6.30184883 -1.14760035 1.88132303
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.29235622 -1.60542363 -0.13540937
|
|
47 0.00000000 0.00000000 1.60542363 0.29235622 -0.24871394
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.08448567 -0.00011765 0.00000000 0.00000000 0.00000000
|
|
50 -0.00013585 -0.09755565 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00460298 -0.02527647 -0.04649171
|
|
52 -0.08448567 0.00011765 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.02527647 0.00460298 -0.08539392
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.58520648 0.00081491 0.00000000 0.00000000 0.00000000
|
|
56 0.00094098 0.67573824 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.04232853 0.23243982 0.32518495
|
|
58 0.58520648 -0.00081491 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -0.23243982 -0.04232853 0.59728532
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.43956007 -2.41376810 -0.40819789
|
|
62 0.00000000 0.00000000 1.07946991 0.19657724 -0.33530278
|
|
63 -0.00917793 0.00001278 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.19657724 -1.07946991 -0.18255165
|
|
65 0.00001476 0.01059776 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.20180974 -1.10820327 -0.15479767
|
|
67 0.00000000 0.00000000 2.41376810 0.43956007 -0.74975980
|
|
68 0.00917793 -0.00001278 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 1.10820327 0.20180974 -0.28432550
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00000000 0.21229923 -0.95346288
|
|
2 0.00000000 0.00000000 0.00000000 -0.84963629 -0.59520671
|
|
3 0.00000000 0.00000000 0.00000000 -4.18156018 3.28967900
|
|
4 0.00000000 0.00000000 0.00000000 -1.06104765 -0.13947424
|
|
5 -0.49990676 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.27216834 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 -0.63561943 0.25360406
|
|
8 1.88132626 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -1.02426591 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 1.85976748 -1.04640054
|
|
11 -0.24871460 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.13540973 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -4.29444805 0.68878878
|
|
14 0.00000000 0.09779278 -0.00007920 -0.03524340 -0.00787157
|
|
15 0.00000000 -0.00009145 -0.11292137 0.00000000 0.00000000
|
|
16 0.08539392 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.09779278 0.00007920 -0.03524340 -0.00787157
|
|
18 -0.04649171 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -0.02112964 -0.18316846
|
|
20 0.00000000 -0.77801897 0.00063008 0.03921840 -1.44581420
|
|
21 0.00000000 0.00072755 0.89837893 0.00000000 0.00000000
|
|
22 -0.59728529 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.77801897 -0.00063008 0.03921840 -1.44581420
|
|
24 0.32518493 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -2.45220343 -0.02207838
|
|
26 -0.74976104 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.18255195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00442843 -0.00000359 -0.40419439 0.16841030
|
|
29 -0.33530333 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 -0.00000414 -0.00511352 0.00000000 0.00000000
|
|
31 -0.28432607 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.40819856 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.00442843 0.00000359 -0.40419439 0.16841030
|
|
34 0.15479798 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -1.38210754 0.36734280
|
|
36 0.00000000 0.00000000 0.00000000 -0.21229907 -0.95346351
|
|
37 0.00000000 0.00000000 0.00000000 0.84963620 -0.59520674
|
|
38 0.00000000 0.00000000 0.00000000 4.18155976 3.28968475
|
|
39 0.00000000 0.00000000 0.00000000 1.06104766 -0.13947470
|
|
40 -0.49990591 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.27216788 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.63561902 -0.25360387
|
|
43 1.88132303 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -1.02426415 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 1.85976602 1.04639969
|
|
46 -0.24871394 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.13540937 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -4.29444782 -0.68879052
|
|
49 0.00000000 -0.09779275 0.00007920 0.03524341 -0.00787161
|
|
50 0.00000000 0.00009145 0.11292134 0.00000000 0.00000000
|
|
51 -0.08539392 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.09779275 -0.00007920 0.03524341 -0.00787161
|
|
53 0.04649171 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.02112966 -0.18316855
|
|
55 0.00000000 0.77801882 -0.00063008 -0.03921825 -1.44581528
|
|
56 0.00000000 -0.00072755 -0.89837874 0.00000000 0.00000000
|
|
57 0.59728532 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.77801882 0.00063008 -0.03921825 -1.44581528
|
|
59 -0.32518495 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 2.45220362 -0.02207846
|
|
61 -0.74975980 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.18255165 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00442844 -0.00000359 -0.40419412 -0.16841017
|
|
64 -0.33530278 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 -0.00000414 -0.00511352 0.00000000 0.00000000
|
|
66 -0.28432550 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.40819789 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.00442844 0.00000359 -0.40419412 -0.16841017
|
|
69 0.15479767 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 -1.38210694 -0.36734253
|
|
26 27 28 29 30
|
|
1 0.00000000 0.00000000 -0.93926577 0.87497209 0.49324349
|
|
2 0.00000000 0.00000000 0.03572454 -0.87197895 -0.84194534
|
|
3 0.00000000 0.00000000 7.83227759 -2.49595338 0.25930120
|
|
4 0.00000000 0.00000000 -0.67065577 0.15290452 -0.25890473
|
|
5 -0.21954110 0.73282512 0.00000000 0.00000000 0.00000000
|
|
6 -0.73282512 -0.21954110 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.32906203 0.18998474 -3.26243003
|
|
8 0.84407174 -2.81749960 0.00000000 0.00000000 0.00000000
|
|
9 2.81749960 0.84407174 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 1.27787368 -0.86653091 10.01440189
|
|
11 0.13818931 -0.46127398 0.00000000 0.00000000 0.00000000
|
|
12 0.46127398 0.13818931 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 2.17288453 0.53611730 -0.94741676
|
|
14 0.00000000 0.00000000 -0.03760816 0.11226228 0.04391744
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.04111774 0.13725045 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.03760816 0.11226228 0.04391744
|
|
18 -0.13725045 -0.04111774 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.13568593 -0.05264541 -0.04225573
|
|
20 0.00000000 0.00000000 -1.58322124 0.55188693 -0.18907004
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.47667242 -1.59112582 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -1.58322124 0.55188693 -0.18907004
|
|
24 1.59112582 0.47667242 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.30947104 1.62587563 0.41929871
|
|
26 -0.31944071 1.06628861 0.00000000 0.00000000 0.00000000
|
|
27 -0.47685876 -0.14285823 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.20552863 0.14134612 -2.17131867
|
|
29 -0.14285823 0.47685876 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.11166410 0.37273321 0.00000000 0.00000000 0.00000000
|
|
32 -1.06628861 -0.31944071 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.20552863 0.14134612 -2.17131867
|
|
34 -0.37273321 -0.11166410 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -0.47090182 0.24521315 -4.79026589
|
|
36 0.00000000 0.00000000 0.93926713 0.87496998 0.49324320
|
|
37 0.00000000 0.00000000 -0.03572680 -0.87197872 -0.84194645
|
|
38 0.00000000 0.00000000 -7.83228142 -2.49593579 0.25929993
|
|
39 0.00000000 0.00000000 0.67065610 0.15290291 -0.25890492
|
|
40 0.21954109 -0.73282507 0.00000000 0.00000000 0.00000000
|
|
41 0.73282507 0.21954109 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.32906275 -0.18998379 3.26242974
|
|
43 -0.84407170 2.81749948 0.00000000 0.00000000 0.00000000
|
|
44 -2.81749948 -0.84407170 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 1.27787671 0.86652722 -10.01439951
|
|
46 -0.13818932 0.46127400 0.00000000 0.00000000 0.00000000
|
|
47 -0.46127400 -0.13818932 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 2.17288279 -0.53612195 0.94741829
|
|
49 0.00000000 0.00000000 0.03760842 0.11226219 0.04391742
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.04111774 0.13725044 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.03760842 0.11226219 0.04391742
|
|
53 -0.13725044 -0.04111774 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.13568569 -0.05264572 -0.04225570
|
|
55 0.00000000 0.00000000 1.58322162 0.55188330 -0.18907009
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.47667239 -1.59112575 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 1.58322162 0.55188330 -0.18907009
|
|
59 1.59112575 0.47667239 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.30947484 1.62587483 0.41929679
|
|
61 0.31944070 -1.06628855 0.00000000 0.00000000 0.00000000
|
|
62 0.47685874 0.14285822 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -0.20552913 -0.14134553 2.17131851
|
|
64 0.14285822 -0.47685874 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.11166410 -0.37273318 0.00000000 0.00000000 0.00000000
|
|
67 1.06628855 0.31944070 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -0.20552913 -0.14134553 2.17131851
|
|
69 0.37273318 0.11166410 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -0.47090279 -0.24521173 4.79026577
|
|
31 32 33 34 35
|
|
1 0.00000000 0.00000000 -0.58851495 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 -2.69726687 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 -2.33434415 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 -0.39122526 0.00000000 0.00000000
|
|
5 1.74756784 2.18851317 0.00000000 0.61622106 -3.25654061
|
|
6 2.18851317 -1.74756784 0.00000000 3.25654061 0.61622106
|
|
7 0.00000000 0.00000000 1.29224366 0.00000000 0.00000000
|
|
8 -5.40277379 -6.76599863 0.00000000 -1.96034009 10.35980025
|
|
9 -6.76599863 5.40277379 0.00000000 -10.35980025 -1.96034009
|
|
10 0.00000000 0.00000000 -7.52395903 0.00000000 0.00000000
|
|
11 0.50605696 0.63374497 0.00000000 0.22788711 -1.20431395
|
|
12 0.63374497 -0.50605696 0.00000000 1.20431395 0.22788711
|
|
13 0.00000000 0.00000000 -3.01589277 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 -0.04604662 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.01919878 0.02404301 0.00000000 -0.00195814 0.01034819
|
|
17 0.00000000 0.00000000 -0.04604662 0.00000000 0.00000000
|
|
18 0.02404301 -0.01919878 0.00000000 -0.01034819 -0.00195814
|
|
19 0.00000000 0.00000000 0.07055579 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.24254562 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00607606 0.00760917 0.00000000 -0.03366002 0.17788293
|
|
23 0.00000000 0.00000000 -0.24254562 0.00000000 0.00000000
|
|
24 0.00760917 -0.00607606 0.00000000 -0.17788293 -0.03366002
|
|
25 0.00000000 0.00000000 -4.48229488 0.00000000 0.00000000
|
|
26 2.60823312 3.26634103 0.00000000 0.91358892 -4.82803917
|
|
27 1.46075212 -1.16643731 0.00000000 2.15916476 0.40856939
|
|
28 0.00000000 0.00000000 0.71181870 0.00000000 0.00000000
|
|
29 1.16643731 1.46075212 0.00000000 0.40856939 -2.15916476
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.20402689 1.50782628 0.00000000 0.40903039 -2.16160101
|
|
32 3.26634103 -2.60823312 0.00000000 4.82803917 0.91358892
|
|
33 0.00000000 0.00000000 0.71181870 0.00000000 0.00000000
|
|
34 1.50782628 -1.20402689 0.00000000 2.16160101 0.40903039
|
|
35 0.00000000 0.00000000 1.16519520 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.58851523 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 2.69726653 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 2.33434422 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.39122513 0.00000000 0.00000000
|
|
40 1.74756912 2.18851477 0.00000000 -0.61622076 3.25653902
|
|
41 2.18851477 -1.74756912 0.00000000 -3.25653902 -0.61622076
|
|
42 0.00000000 0.00000000 1.29224505 0.00000000 0.00000000
|
|
43 -5.40277786 -6.76600372 0.00000000 1.96033916 -10.35979531
|
|
44 -6.76600372 5.40277786 0.00000000 10.35979531 1.96033916
|
|
45 0.00000000 0.00000000 -7.52396331 0.00000000 0.00000000
|
|
46 0.50605745 0.63374557 0.00000000 -0.22788702 1.20431350
|
|
47 0.63374557 -0.50605745 0.00000000 -1.20431350 -0.22788702
|
|
48 0.00000000 0.00000000 -3.01589237 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.04604664 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01919878 -0.02404300 0.00000000 -0.00195815 0.01034822
|
|
52 0.00000000 0.00000000 0.04604664 0.00000000 0.00000000
|
|
53 -0.02404300 0.01919878 0.00000000 -0.01034822 -0.00195815
|
|
54 0.00000000 0.00000000 -0.07055581 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.24254554 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00607599 -0.00760908 0.00000000 -0.03366002 0.17788293
|
|
58 0.00000000 0.00000000 0.24254554 0.00000000 0.00000000
|
|
59 -0.00760908 0.00607599 0.00000000 -0.17788293 -0.03366002
|
|
60 0.00000000 0.00000000 4.48229502 0.00000000 0.00000000
|
|
61 2.60823499 3.26634338 0.00000000 -0.91358847 4.82803676
|
|
62 1.46075317 -1.16643815 0.00000000 -2.15916368 -0.40856918
|
|
63 0.00000000 0.00000000 0.71181963 0.00000000 0.00000000
|
|
64 1.16643815 1.46075317 0.00000000 -0.40856918 2.15916368
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.20402773 1.50782733 0.00000000 -0.40903018 2.16159989
|
|
67 3.26634338 -2.60823499 0.00000000 -4.82803676 -0.91358847
|
|
68 0.00000000 0.00000000 0.71181963 0.00000000 0.00000000
|
|
69 1.50782733 -1.20402773 0.00000000 -2.16159989 -0.40903018
|
|
70 0.00000000 0.00000000 1.16519728 0.00000000 0.00000000
|
|
36 37 38 39 40
|
|
1 0.00000000 0.00000000 -1.31252132 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 2.91384788 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.08773090 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 -0.01857021 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 -5.85263152 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 21.27107111 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 -0.92907474 0.00000000 0.00000000
|
|
14 -0.03887045 -0.00031842 -0.03521837 0.00000000 0.00000000
|
|
15 -0.00036768 0.04488373 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.03887045 0.00031842 -0.03521837 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.19470889 0.00000000 0.00000000
|
|
20 0.09550574 0.00078236 0.46816699 0.00000000 0.00000000
|
|
21 0.00090340 -0.11028053 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.09550574 -0.00078236 0.46816699 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 2.94083437 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.36616451 -0.39955917
|
|
27 0.00000000 0.00000000 0.00000000 -0.53606488 0.49126125
|
|
28 -0.54589939 -0.00447190 -3.47487034 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.49126125 0.53606488
|
|
30 -0.00516370 0.63035033 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.39955917 -0.36616451
|
|
33 0.54589939 0.00447190 -3.47487034 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -8.95278796 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 1.31252150 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 -2.91384799 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -0.08773103 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.01857016 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 -5.85263137 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 21.27107064 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 -0.92907473 0.00000000 0.00000000
|
|
49 -0.03887045 -0.00031842 0.03521837 0.00000000 0.00000000
|
|
50 -0.00036768 0.04488373 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.03887045 0.00031842 0.03521837 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.19470886 0.00000000 0.00000000
|
|
55 0.09550572 0.00078236 -0.46816699 0.00000000 0.00000000
|
|
56 0.00090340 -0.11028051 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.09550572 -0.00078236 -0.46816699 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -2.94083428 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.36616459 -0.39955926
|
|
62 0.00000000 0.00000000 0.00000000 -0.53606500 0.49126135
|
|
63 0.54589943 0.00447190 -3.47487023 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.49126135 0.53606500
|
|
65 0.00516370 -0.63035037 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.39955926 -0.36616459
|
|
68 -0.54589943 -0.00447190 -3.47487023 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -8.95278773 0.00000000 0.00000000
|
|
41 42 43 44 45
|
|
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 -0.30204226 -0.23818271 0.00000000 0.00000000 0.00000000
|
|
6 -0.23818271 0.30204226 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.82692605 0.65209250 0.00000000 0.00000000 0.00000000
|
|
9 0.65209250 -0.82692605 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -0.02319603 -0.01829179 0.00000000 0.00000000 0.00000000
|
|
12 -0.01829179 0.02319603 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00540551
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001809
|
|
16 0.20416136 0.16099636 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00540551
|
|
18 0.16099636 -0.20416136 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.21735103
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00072743
|
|
22 -0.11138545 -0.08783568 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.21735103
|
|
24 -0.08783568 0.11138545 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 -0.73514481 -0.57971619 0.06081883 -0.57457939 0.00000000
|
|
27 -0.25925696 0.32876675 0.77087914 0.08159702 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.75566471
|
|
29 -0.32876675 -0.25925696 -0.08159702 0.77087914 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00252905
|
|
31 0.28635076 0.22580880 0.00000000 0.00000000 0.00000000
|
|
32 -0.57971619 0.73514481 -0.57457939 -0.06081883 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.75566471
|
|
34 0.22580880 -0.28635076 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 -0.30204225 -0.23818271 0.00000000 0.00000000 0.00000000
|
|
41 -0.23818271 0.30204225 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.82692604 0.65209249 0.00000000 0.00000000 0.00000000
|
|
44 0.65209249 -0.82692604 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 -0.02319602 -0.01829178 0.00000000 0.00000000 0.00000000
|
|
47 -0.01829178 0.02319602 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00540551
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00001809
|
|
51 -0.20416137 -0.16099637 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00540551
|
|
53 -0.16099637 0.20416137 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.21735103
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00072743
|
|
57 0.11138543 0.08783567 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.21735103
|
|
59 0.08783567 -0.11138543 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -0.73514480 -0.57971618 -0.06081881 0.57457928 0.00000000
|
|
62 -0.25925696 0.32876675 -0.77087900 -0.08159700 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.75566468
|
|
64 -0.32876675 -0.25925696 0.08159700 -0.77087900 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00252905
|
|
66 0.28635079 0.22580883 0.00000000 0.00000000 0.00000000
|
|
67 -0.57971618 0.73514480 0.57457928 0.06081881 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.75566468
|
|
69 0.22580883 -0.28635079 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 1.82133417 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 -0.15773080 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 -0.98961390 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 -0.47846180 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.05283227
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.78768954
|
|
7 0.00000000 1.50343002 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.19426156
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.89629437
|
|
10 0.00000000 -5.11332451 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02629043
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.39197066
|
|
13 0.00000000 0.55220393 0.00000000 0.00000000 0.00000000
|
|
14 0.00001567 0.21254779 0.00297103 -0.74317189 0.00000000
|
|
15 -0.00624175 0.00000000 0.85814098 0.00343064 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.04238524
|
|
17 -0.00001567 0.21254779 -0.00297103 0.74317189 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.63193217
|
|
19 0.00000000 -0.66250433 0.00000000 0.00000000 0.00000000
|
|
20 0.00062997 -0.16315504 -0.00129714 0.32446651 0.00000000
|
|
21 -0.25097535 0.00000000 -0.37466165 -0.00149781 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.10773644
|
|
23 -0.00062997 -0.16315504 0.00129714 -0.32446651 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -1.60626961
|
|
25 0.00000000 0.08397483 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.10361294
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.69085169
|
|
28 0.00219022 1.40546337 -0.00010025 0.02507753 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.04633712
|
|
30 -0.87256645 0.00000000 -0.02895704 -0.00011576 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03925091
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 1.54479134
|
|
33 -0.00219022 1.40546337 0.00010025 -0.02507753 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.58520170
|
|
35 0.00000000 2.09448919 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 1.82133418 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 -0.15773070 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 -0.98961386 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 -0.47846180 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.05283227
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.78768957
|
|
42 0.00000000 -1.50342984 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.19426157
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 2.89629451
|
|
45 0.00000000 5.11332391 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.02629043
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.39197066
|
|
48 0.00000000 -0.55220397 0.00000000 0.00000000 0.00000000
|
|
49 -0.00001567 0.21254779 0.00297103 -0.74317245 0.00000000
|
|
50 0.00624175 0.00000000 0.85814163 0.00343065 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.04238526
|
|
52 0.00001567 0.21254779 -0.00297103 0.74317245 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.63193252
|
|
54 0.00000000 -0.66250437 0.00000000 0.00000000 0.00000000
|
|
55 -0.00062997 -0.16315503 -0.00129714 0.32446685 0.00000000
|
|
56 0.25097535 0.00000000 -0.37466205 -0.00149781 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.10773645
|
|
58 0.00062997 -0.16315503 0.00129714 -0.32446685 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -1.60626979
|
|
60 0.00000000 0.08397497 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.10361295
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.69085178
|
|
63 0.00219022 -1.40546327 0.00010025 -0.02507757 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.04633712
|
|
65 -0.87256642 0.00000000 0.02895708 0.00011576 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03925092
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -1.54479154
|
|
68 -0.00219022 -1.40546327 -0.00010025 0.02507757 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.58520180
|
|
70 0.00000000 -2.09448897 0.00000000 0.00000000 0.00000000
|
|
51 52 53 54 55
|
|
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 -0.78768954 0.00000000 0.00000000 -0.04794687 -0.08419663
|
|
6 0.05283227 0.00000000 0.00000000 -0.08419663 0.04794687
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 2.89629437 0.00000000 0.00000000 0.22270463 0.39107827
|
|
9 -0.19426156 0.00000000 0.00000000 0.39107827 -0.22270463
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.39197066 0.00000000 0.00000000 -0.00633333 -0.01112158
|
|
12 -0.02629043 0.00000000 0.00000000 -0.01112158 0.00633333
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00647886 0.76385744 0.00000000 0.00000000
|
|
15 0.00000000 -0.88202659 0.00748114 0.00000000 0.00000000
|
|
16 -0.63193217 0.00000000 0.00000000 -0.42436443 -0.74520096
|
|
17 0.00000000 -0.00647886 -0.76385744 0.00000000 0.00000000
|
|
18 0.04238524 0.00000000 0.00000000 -0.74520096 0.42436443
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 -0.00383519 -0.45216838 0.00000000 0.00000000
|
|
21 0.00000000 0.52211907 -0.00442849 0.00000000 0.00000000
|
|
22 1.60626961 0.00000000 0.00000000 0.21720895 0.38142763
|
|
23 0.00000000 0.00383519 0.45216838 0.00000000 0.00000000
|
|
24 -0.10773644 0.00000000 0.00000000 0.38142763 -0.21720895
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 -1.54479134 0.00000000 0.00000000 -0.26620369 -0.46746437
|
|
27 0.04633712 0.00000000 0.00000000 -0.20905642 0.11904991
|
|
28 0.00000000 -0.00046633 -0.05498024 0.00000000 0.00000000
|
|
29 -0.69085169 0.00000000 0.00000000 -0.11904991 -0.20905642
|
|
30 0.00000000 0.06348571 -0.00053847 0.00000000 0.00000000
|
|
31 0.58520170 0.00000000 0.00000000 0.10475480 0.18395364
|
|
32 0.10361294 0.00000000 0.00000000 -0.46746437 0.26620369
|
|
33 0.00000000 0.00046633 0.05498024 0.00000000 0.00000000
|
|
34 -0.03925091 0.00000000 0.00000000 0.18395364 -0.10475480
|
|
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 0.78768957 0.00000000 0.00000000 -0.04794671 -0.08419634
|
|
41 -0.05283227 0.00000000 0.00000000 -0.08419634 0.04794671
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 -2.89629451 0.00000000 0.00000000 0.22270402 0.39107719
|
|
44 0.19426157 0.00000000 0.00000000 0.39107719 -0.22270402
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 -0.39197066 0.00000000 0.00000000 -0.00633341 -0.01112172
|
|
47 0.02629043 0.00000000 0.00000000 -0.01112172 0.00633341
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 -0.00647886 -0.76385689 0.00000000 0.00000000
|
|
50 0.00000000 0.88202596 -0.00748114 0.00000000 0.00000000
|
|
51 -0.63193252 0.00000000 0.00000000 0.42436432 0.74520077
|
|
52 0.00000000 0.00647886 0.76385689 0.00000000 0.00000000
|
|
53 0.04238526 0.00000000 0.00000000 0.74520077 -0.42436432
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00383519 0.45216815 0.00000000 0.00000000
|
|
56 0.00000000 -0.52211880 0.00442849 0.00000000 0.00000000
|
|
57 1.60626979 0.00000000 0.00000000 -0.21720862 -0.38142705
|
|
58 0.00000000 -0.00383519 -0.45216815 0.00000000 0.00000000
|
|
59 -0.10773645 0.00000000 0.00000000 -0.38142705 0.21720862
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 1.54479154 0.00000000 0.00000000 -0.26620336 -0.46746379
|
|
62 -0.04633712 0.00000000 0.00000000 -0.20905616 0.11904976
|
|
63 0.00000000 -0.00046633 -0.05498022 0.00000000 0.00000000
|
|
64 0.69085178 0.00000000 0.00000000 -0.11904976 -0.20905616
|
|
65 0.00000000 0.06348569 -0.00053847 0.00000000 0.00000000
|
|
66 -0.58520180 0.00000000 0.00000000 0.10475466 0.18395339
|
|
67 -0.10361295 0.00000000 0.00000000 -0.46746379 0.26620336
|
|
68 0.00000000 0.00046633 0.05498022 0.00000000 0.00000000
|
|
69 0.03925092 0.00000000 0.00000000 0.18395339 -0.10475466
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 -0.35239798 2.64080272 0.00000000 0.00000000 -8.27723883
|
|
2 4.69111206 0.46323840 0.00000000 0.00000000 1.41870209
|
|
3 3.62164706 -2.12464157 0.00000000 0.00000000 7.12241893
|
|
4 0.35061443 -0.67229020 0.00000000 0.00000000 1.90495205
|
|
5 0.00000000 0.00000000 0.22666211 -1.12618167 0.00000000
|
|
6 0.00000000 0.00000000 1.12618167 0.22666211 0.00000000
|
|
7 -4.86525362 1.76059704 0.00000000 0.00000000 -0.17277277
|
|
8 0.00000000 0.00000000 -1.14092430 5.66873774 0.00000000
|
|
9 0.00000000 0.00000000 -5.66873774 -1.14092430 0.00000000
|
|
10 18.49662008 -6.12734827 0.00000000 0.00000000 1.41823425
|
|
11 0.00000000 0.00000000 0.08043560 -0.39964817 0.00000000
|
|
12 0.00000000 0.00000000 0.39964817 0.08043560 0.00000000
|
|
13 2.90467679 -0.01984232 0.00000000 0.00000000 0.47113974
|
|
14 0.17665039 -0.38391166 0.00000000 0.00000000 0.58018312
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.10684290 0.53085413 0.00000000
|
|
17 0.17665039 -0.38391166 0.00000000 0.00000000 0.58018312
|
|
18 0.00000000 0.00000000 -0.53085413 -0.10684290 0.00000000
|
|
19 -0.40329980 0.73924448 0.00000000 0.00000000 -0.20454983
|
|
20 0.07954596 0.63865739 0.00000000 0.00000000 -0.84700806
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.08864756 0.44044969 0.00000000
|
|
23 0.07954596 0.63865739 0.00000000 0.00000000 -0.84700806
|
|
24 0.00000000 0.00000000 -0.44044969 -0.08864756 0.00000000
|
|
25 6.27041420 -1.12344009 0.00000000 0.00000000 -0.69222786
|
|
26 0.00000000 0.00000000 0.63079444 -3.13413281 0.00000000
|
|
27 0.00000000 0.00000000 1.40162680 0.28209985 0.00000000
|
|
28 -2.91168299 1.94760530 0.00000000 0.00000000 -0.48772875
|
|
29 0.00000000 0.00000000 0.28209985 -1.40162680 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.07931452 -0.39407804 0.00000000
|
|
32 0.00000000 0.00000000 3.13413281 0.63079444 0.00000000
|
|
33 -2.91168299 1.94760530 0.00000000 0.00000000 -0.48772875
|
|
34 0.00000000 0.00000000 0.39407804 0.07931452 0.00000000
|
|
35 -4.39076328 2.47865850 0.00000000 0.00000000 -1.22063947
|
|
36 0.35239846 2.64080416 0.00000000 0.00000000 8.27724456
|
|
37 -4.69111201 0.46323851 0.00000000 0.00000000 -1.41870384
|
|
38 -3.62164739 -2.12464249 0.00000000 0.00000000 -7.12242258
|
|
39 -0.35061456 -0.67229048 0.00000000 0.00000000 -1.90495361
|
|
40 0.00000000 0.00000000 -0.22666215 1.12618190 0.00000000
|
|
41 0.00000000 0.00000000 -1.12618190 -0.22666215 0.00000000
|
|
42 -4.86525383 -1.76059680 0.00000000 0.00000000 -0.17277187
|
|
43 0.00000000 0.00000000 1.14092460 -5.66873924 0.00000000
|
|
44 0.00000000 0.00000000 5.66873924 1.14092460 0.00000000
|
|
45 18.49662060 6.12734755 0.00000000 0.00000000 1.41823085
|
|
46 0.00000000 0.00000000 -0.08043562 0.39964828 0.00000000
|
|
47 0.00000000 0.00000000 -0.39964828 -0.08043562 0.00000000
|
|
48 2.90467682 0.01984207 0.00000000 0.00000000 0.47113984
|
|
49 -0.17665044 -0.38391174 0.00000000 0.00000000 -0.58018333
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.10684290 0.53085412 0.00000000
|
|
52 -0.17665044 -0.38391174 0.00000000 0.00000000 -0.58018333
|
|
53 0.00000000 0.00000000 -0.53085412 -0.10684290 0.00000000
|
|
54 0.40329988 0.73924449 0.00000000 0.00000000 0.20454943
|
|
55 -0.07954588 0.63865754 0.00000000 0.00000000 0.84700833
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.08864756 0.44044969 0.00000000
|
|
58 -0.07954588 0.63865754 0.00000000 0.00000000 0.84700833
|
|
59 0.00000000 0.00000000 -0.44044969 -0.08864756 0.00000000
|
|
60 -6.27041436 -1.12343943 0.00000000 0.00000000 0.69222872
|
|
61 0.00000000 0.00000000 -0.63079462 3.13413366 0.00000000
|
|
62 0.00000000 0.00000000 -1.40162718 -0.28209993 0.00000000
|
|
63 -2.91168319 -1.94760527 0.00000000 0.00000000 -0.48772772
|
|
64 0.00000000 0.00000000 -0.28209993 1.40162718 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.07931459 0.39407841 0.00000000
|
|
67 0.00000000 0.00000000 -3.13413366 -0.63079462 0.00000000
|
|
68 -2.91168319 -1.94760527 0.00000000 0.00000000 -0.48772772
|
|
69 0.00000000 0.00000000 -0.39407841 -0.07931459 0.00000000
|
|
70 -4.39076342 -2.47865867 0.00000000 0.00000000 -1.22063800
|
|
61 62 63 64 65
|
|
1 -9.30762644 0.00000000 0.00000000 -1.49355077 0.00000000
|
|
2 2.44204003 0.00000000 0.00000000 -4.50989146 0.00000000
|
|
3 5.97490610 0.00000000 0.00000000 0.26071272 0.00000000
|
|
4 2.53455302 0.00000000 0.00000000 0.46765810 0.00000000
|
|
5 0.00000000 0.63423907 0.62046662 0.00000000 -0.16173931
|
|
6 0.00000000 0.62046662 -0.63423907 0.00000000 -0.64755985
|
|
7 0.89035661 0.00000000 0.00000000 6.36990497 0.00000000
|
|
8 0.00000000 -4.35679966 -4.26219214 0.00000000 1.17203853
|
|
9 0.00000000 -4.26219214 4.35679966 0.00000000 4.69252105
|
|
10 -3.88675823 0.00000000 0.00000000 -27.24633794 0.00000000
|
|
11 0.00000000 0.29548071 0.28906437 0.00000000 -0.12521437
|
|
12 0.00000000 0.28906437 -0.29548071 0.00000000 -0.50132404
|
|
13 0.21698393 0.00000000 0.00000000 -0.55082117 0.00000000
|
|
14 0.43073213 0.00000000 0.00000000 0.24052218 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.06405295 -0.06266205 0.00000000 -0.09449858
|
|
17 0.43073213 0.00000000 0.00000000 0.24052218 0.00000000
|
|
18 0.00000000 -0.06266205 0.06405295 0.00000000 -0.37834643
|
|
19 0.36874109 0.00000000 0.00000000 0.26871839 0.00000000
|
|
20 -0.56272654 0.00000000 0.00000000 -0.49586655 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.03816066 0.03733200 0.00000000 -0.07428267
|
|
23 -0.56272654 0.00000000 0.00000000 -0.49586655 0.00000000
|
|
24 0.00000000 0.03733200 -0.03816066 0.00000000 -0.29740744
|
|
25 -0.89441911 0.00000000 0.00000000 -5.55673278 0.00000000
|
|
26 0.00000000 2.48064215 2.42677522 0.00000000 -0.62990152
|
|
27 0.00000000 1.08528687 -1.10937690 0.00000000 -1.12785170
|
|
28 1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
|
|
29 0.00000000 1.10937690 1.08528687 0.00000000 -0.28170052
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 1.08426280 1.06071813 0.00000000 -0.46805791
|
|
32 0.00000000 2.42677522 -2.48064215 0.00000000 -2.52195306
|
|
33 1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
|
|
34 0.00000000 1.06071813 -1.08426280 0.00000000 -1.87397559
|
|
35 1.82577990 0.00000000 0.00000000 9.52865314 -0.00000000
|
|
36 -9.30762157 0.00000000 0.00000000 1.49354809 0.00000000
|
|
37 2.44203775 0.00000000 0.00000000 4.50989221 0.00000000
|
|
38 5.97490164 0.00000000 0.00000000 -0.26071102 0.00000000
|
|
39 2.53455193 0.00000000 0.00000000 -0.46765736 0.00000000
|
|
40 0.00000000 0.63423908 0.62046663 0.00000000 0.16173924
|
|
41 0.00000000 0.62046663 -0.63423908 0.00000000 0.64755958
|
|
42 -0.89035870 0.00000000 0.00000000 6.36990467 0.00000000
|
|
43 0.00000000 -4.35680001 -4.26219248 0.00000000 -1.17203803
|
|
44 0.00000000 -4.26219248 4.35680001 0.00000000 -4.69251907
|
|
45 3.88676745 0.00000000 0.00000000 -27.24633682 0.00000000
|
|
46 0.00000000 0.29548078 0.28906444 0.00000000 0.12521434
|
|
47 0.00000000 0.28906444 -0.29548078 0.00000000 0.50132390
|
|
48 -0.21698348 0.00000000 0.00000000 -0.55082120 0.00000000
|
|
49 0.43073183 0.00000000 0.00000000 -0.24052207 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.06405276 0.06266186 0.00000000 -0.09449858
|
|
52 0.43073183 0.00000000 0.00000000 -0.24052207 0.00000000
|
|
53 0.00000000 0.06266186 -0.06405276 0.00000000 -0.37834643
|
|
54 0.36874135 0.00000000 0.00000000 -0.26871824 0.00000000
|
|
55 -0.56272615 0.00000000 0.00000000 0.49586641 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.03816080 -0.03733215 0.00000000 -0.07428267
|
|
58 -0.56272615 0.00000000 0.00000000 0.49586641 0.00000000
|
|
59 0.00000000 -0.03733215 0.03816080 0.00000000 -0.29740744
|
|
60 -0.89442036 0.00000000 0.00000000 5.55673246 0.00000000
|
|
61 0.00000000 2.48064232 2.42677539 0.00000000 0.62990124
|
|
62 0.00000000 1.08528695 -1.10937697 0.00000000 1.12785119
|
|
63 -1.10859844 0.00000000 0.00000000 5.11517518 0.00000000
|
|
64 0.00000000 1.10937697 1.08528695 0.00000000 0.28170040
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 1.08426324 1.06071856 0.00000000 0.46805778
|
|
67 0.00000000 2.42677539 -2.48064232 0.00000000 2.52195193
|
|
68 -1.10859844 0.00000000 0.00000000 5.11517518 0.00000000
|
|
69 0.00000000 1.06071856 -1.08426324 0.00000000 1.87397509
|
|
70 -1.82578363 0.00000000 0.00000000 9.52865267 -0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -3.27835727 0.37910384 -54.49517034 -60.28550036
|
|
2 0.00000000 1.26000171 1.61801288 26.67423396 28.76998790
|
|
3 0.00000000 2.19880124 0.81435549 31.76112591 38.09045154
|
|
4 0.00000000 0.84740289 0.26183759 15.46733153 16.75799873
|
|
5 0.64755985 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.16173931 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.22990561 -2.02223017 -0.07968200 1.14576599
|
|
8 -4.69252105 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 1.17203853 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 2.70633904 8.91256478 0.06265671 -3.67974286
|
|
11 0.50132404 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.12521437 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.48774351 1.70427740 -0.05476420 1.71419708
|
|
14 0.00000000 0.01987053 0.25920362 -3.51915350 -3.83048144
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.37834643 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.01987053 0.25920362 -3.51915350 -3.83048144
|
|
18 -0.09449858 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.53522950 1.71748712 -3.61463678 -3.21222804
|
|
20 0.00000000 -0.05392214 0.46500883 -3.23238736 -3.80536085
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.29740744 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.05392214 0.46500883 -3.23238736 -3.80536085
|
|
24 -0.07428267 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.96466633 4.18476502 -3.30775029 -3.01889070
|
|
26 2.52195306 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.28170052 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.42028325 -1.34608890 0.03036598 0.72886703
|
|
29 1.12785170 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.87397559 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.62990152 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.42028325 -1.34608890 0.03036598 0.72886703
|
|
34 -0.46805791 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -2.18063131 -0.47686992 0.00386332 2.58582336
|
|
36 0.00000000 -3.27835684 -0.37910406 -54.49517100 60.28549975
|
|
37 0.00000000 1.26000164 -1.61801284 26.67423428 -28.76998760
|
|
38 0.00000000 2.19880099 -0.81435537 31.76112633 -38.09045118
|
|
39 0.00000000 0.84740280 -0.26183753 15.46733171 -16.75799856
|
|
40 -0.64755958 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.16173924 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.22990566 -2.02223018 0.07968198 1.14576600
|
|
43 4.69251907 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -1.17203803 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -2.70633862 8.91256483 -0.06265666 -3.67974286
|
|
46 -0.50132390 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.12521434 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.48774344 1.70427740 0.05476418 1.71419708
|
|
49 0.00000000 0.01987051 -0.25920361 -3.51915355 3.83048140
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.37834643 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.01987051 -0.25920361 -3.51915355 3.83048140
|
|
53 -0.09449858 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.53522949 -1.71748710 -3.61463682 3.21222800
|
|
55 0.00000000 -0.05392211 -0.46500884 -3.23238740 3.80536082
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.29740744 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.05392211 -0.46500884 -3.23238740 3.80536082
|
|
59 -0.07428267 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.96466626 -4.18476504 -3.30775032 3.01889067
|
|
61 -2.52195193 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.28170040 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.42028314 -1.34608891 -0.03036599 0.72886703
|
|
64 -1.12785119 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.87397509 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.62990124 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.42028314 -1.34608891 -0.03036599 0.72886703
|
|
69 0.46805778 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 2.18063103 -0.47686995 -0.00386335 2.58582336
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.71022642 0.49626656 -0.09788976 -0.21521214 0.00000000
|
|
2 -0.02900063 0.07669117 -0.19668007 0.34962631 0.00000000
|
|
3 -0.07977979 -0.54444322 1.70771363 -1.92781316 0.00000000
|
|
4 -0.06905121 1.68215916 -1.12725788 2.66225321 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.08151537
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.46563557
|
|
7 0.00555527 0.02399724 0.01456928 0.11583564 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.29240775
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.67030396
|
|
10 -0.00049052 -0.09145160 -0.03332127 -0.35064990 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.14922647
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.85241780
|
|
13 0.02458881 0.06905819 0.01785669 0.51487462 0.00000000
|
|
14 0.00108809 0.00489054 -0.01595547 0.01228065 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00082815
|
|
17 0.00108809 0.00489054 -0.01595547 0.01228065 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00473061
|
|
19 0.00203184 0.00782312 -0.01686307 0.02293249 0.00000000
|
|
20 -0.00041574 0.06269634 -0.20427292 0.21043533 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00115427
|
|
23 -0.00041574 0.06269634 -0.20427292 0.21043533 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00659345
|
|
25 0.00435437 0.10085043 -0.18026218 0.35432931 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11828479
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30216944
|
|
28 0.00186182 0.01694128 0.00725800 0.07136461 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05289857
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05361651
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.67567140
|
|
33 0.00186182 0.01694128 0.00725800 0.07136461 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30627053
|
|
35 0.00482027 0.05322680 0.01900896 0.21325130 0.00000000
|
|
36 0.71022419 -0.49626788 -0.09788983 0.21521230 0.00000000
|
|
37 -0.02900075 -0.07669122 -0.19667968 -0.34962699 0.00000000
|
|
38 -0.07978020 0.54444533 1.70771058 1.92781679 0.00000000
|
|
39 -0.06905153 -1.68216068 -1.12725176 -2.66225495 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.08151532
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.46563528
|
|
42 -0.00555529 0.02399732 -0.01456943 0.11583544 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.29240757
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.67030293
|
|
45 0.00049053 -0.09145187 0.03332176 -0.35064928 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.14922631
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.85241684
|
|
48 -0.02458884 0.06905851 -0.01785723 0.51487411 0.00000000
|
|
49 0.00108809 -0.00489056 -0.01595544 -0.01228068 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00082815
|
|
52 0.00108809 -0.00489056 -0.01595544 -0.01228068 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00473061
|
|
54 0.00203184 -0.00782315 -0.01686303 -0.02293252 0.00000000
|
|
55 -0.00041574 -0.06269655 -0.20427261 -0.21043583 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115427
|
|
58 -0.00041574 -0.06269655 -0.20427261 -0.21043583 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00659347
|
|
60 0.00435436 -0.10085063 -0.18026167 -0.35432972 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.11828472
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30216925
|
|
63 -0.00186183 0.01694133 -0.00725809 0.07136449 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.05289853
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.05361648
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.67567097
|
|
68 -0.00186183 0.01694133 -0.00725809 0.07136449 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30627034
|
|
70 -0.00482028 0.05322692 -0.01900926 0.21325103 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.17808655 0.00000000 0.00000000 -0.31498906
|
|
2 0.00000000 0.10149525 0.00000000 0.00000000 -0.09991735
|
|
3 0.00000000 -1.14862662 0.00000000 0.00000000 -6.36536399
|
|
4 0.00000000 0.41683148 0.00000000 0.00000000 -1.02034844
|
|
5 -0.46563557 0.00000000 0.13621238 0.63757431 0.00000000
|
|
6 -0.08151537 0.00000000 0.63757431 -0.13621238 0.00000000
|
|
7 0.00000000 0.64682049 0.00000000 0.00000000 -0.41993151
|
|
8 1.67030396 0.00000000 -0.50068396 -2.34356980 0.00000000
|
|
9 0.29240775 0.00000000 -2.34356980 0.50068396 0.00000000
|
|
10 0.00000000 -2.31743992 0.00000000 0.00000000 1.37001249
|
|
11 -0.85241780 0.00000000 0.34651310 1.62193660 0.00000000
|
|
12 -0.14922647 0.00000000 1.62193660 -0.34651310 0.00000000
|
|
13 0.00000000 1.33701700 0.00000000 0.00000000 -5.05749248
|
|
14 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00473061 0.00000000 -0.00167132 -0.00782301 0.00000000
|
|
17 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
|
|
18 -0.00082815 0.00000000 -0.00782301 0.00167132 0.00000000
|
|
19 0.00000000 -0.00805178 0.00000000 0.00000000 -0.00031072
|
|
20 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00659345 0.00000000 0.00695259 0.03254322 0.00000000
|
|
23 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
|
|
24 0.00115427 0.00000000 0.03254322 -0.00695259 0.00000000
|
|
25 0.00000000 0.09794738 0.00000000 0.00000000 -0.72333949
|
|
26 -0.67567140 0.00000000 0.19714706 0.92279350 0.00000000
|
|
27 -0.05289857 0.00000000 0.41268580 -0.08816685 0.00000000
|
|
28 0.00000000 0.42264374 0.00000000 0.00000000 -0.25849587
|
|
29 -0.30216944 0.00000000 0.08816685 0.41268580 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.30627053 0.00000000 0.08939555 0.41843705 0.00000000
|
|
32 -0.11828479 0.00000000 0.92279350 -0.19714706 0.00000000
|
|
33 0.00000000 0.42264374 0.00000000 0.00000000 -0.25849587
|
|
34 -0.05361651 0.00000000 0.41843705 -0.08939555 0.00000000
|
|
35 0.00000000 0.92736841 0.00000000 0.00000000 -0.77691632
|
|
36 0.00000000 0.17808627 0.00000000 0.00000000 0.31498692
|
|
37 0.00000000 0.10149537 0.00000000 0.00000000 0.09991618
|
|
38 0.00000000 -1.14862854 0.00000000 0.00000000 6.36536911
|
|
39 0.00000000 0.41683181 0.00000000 0.00000000 1.02034804
|
|
40 -0.46563528 0.00000000 -0.13621248 -0.63757477 0.00000000
|
|
41 -0.08151532 0.00000000 -0.63757477 0.13621248 0.00000000
|
|
42 0.00000000 -0.64682047 0.00000000 0.00000000 -0.41993199
|
|
43 1.67030293 0.00000000 0.50068432 2.34357151 0.00000000
|
|
44 0.29240757 0.00000000 2.34357151 -0.50068432 0.00000000
|
|
45 0.00000000 2.31743988 0.00000000 0.00000000 1.37001424
|
|
46 -0.85241684 0.00000000 -0.34651325 -1.62193728 0.00000000
|
|
47 -0.14922631 0.00000000 -1.62193728 0.34651325 0.00000000
|
|
48 0.00000000 -1.33701617 0.00000000 0.00000000 -5.05749327
|
|
49 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00473061 0.00000000 -0.00167132 -0.00782301 0.00000000
|
|
52 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
|
|
53 0.00082815 0.00000000 -0.00782301 0.00167132 0.00000000
|
|
54 0.00000000 -0.00805177 0.00000000 0.00000000 0.00031065
|
|
55 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00659347 0.00000000 0.00695259 0.03254324 0.00000000
|
|
58 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
|
|
59 -0.00115427 0.00000000 0.03254324 -0.00695259 0.00000000
|
|
60 0.00000000 0.09794742 0.00000000 0.00000000 0.72333879
|
|
61 -0.67567097 0.00000000 -0.19714721 -0.92279418 0.00000000
|
|
62 -0.05289853 0.00000000 -0.41268610 0.08816691 0.00000000
|
|
63 0.00000000 -0.42264373 0.00000000 0.00000000 -0.25849618
|
|
64 -0.30216925 0.00000000 -0.08816691 -0.41268610 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.30627034 0.00000000 -0.08939562 -0.41843736 0.00000000
|
|
67 -0.11828472 0.00000000 -0.92279418 0.19714721 0.00000000
|
|
68 0.00000000 -0.42264373 0.00000000 0.00000000 -0.25849618
|
|
69 -0.05361648 0.00000000 -0.41843736 0.08939562 0.00000000
|
|
70 0.00000000 -0.92736837 0.00000000 0.00000000 -0.77691702
|
|
11 12 13 14 15
|
|
1 1.94101481 -1.91107145 0.00000000 0.00000000 0.41516033
|
|
2 0.93435657 -1.36896189 0.00000000 0.00000000 0.28863578
|
|
3 -4.35106703 8.21549578 0.00000000 0.00000000 -1.27085287
|
|
4 0.27970163 -1.10077984 0.00000000 0.00000000 0.18264329
|
|
5 0.00000000 0.00000000 0.96270624 -1.07130650 0.00000000
|
|
6 0.00000000 0.00000000 1.07130650 0.96270624 0.00000000
|
|
7 -0.25705077 -0.09246807 0.00000000 0.00000000 1.53539668
|
|
8 0.00000000 0.00000000 -3.63445020 4.04444260 0.00000000
|
|
9 0.00000000 0.00000000 -4.04444260 -3.63445020 0.00000000
|
|
10 0.95146162 0.29142486 0.00000000 0.00000000 -5.81180862
|
|
11 0.00000000 0.00000000 0.65958773 -0.73399402 0.00000000
|
|
12 0.00000000 0.00000000 0.73399402 0.65958773 0.00000000
|
|
13 -0.35765181 1.62808455 0.00000000 0.00000000 1.36702908
|
|
14 0.04073575 -0.02460910 0.00000000 0.00000000 0.01408702
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.01307261 -0.01454730 0.00000000
|
|
17 0.04073575 -0.02460910 0.00000000 0.00000000 0.01408702
|
|
18 0.00000000 0.00000000 0.01454730 0.01307261 0.00000000
|
|
19 0.05345886 -0.06065894 0.00000000 0.00000000 -0.03399614
|
|
20 0.72572519 -0.82094013 0.00000000 0.00000000 0.09623157
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.06156938 0.06851486 0.00000000
|
|
23 0.72572519 -0.82094013 0.00000000 0.00000000 0.09623157
|
|
24 0.00000000 0.00000000 -0.06851486 -0.06156938 0.00000000
|
|
25 0.64004300 -0.77378131 0.00000000 0.00000000 0.31830236
|
|
26 0.00000000 0.00000000 1.42150659 -1.58186287 0.00000000
|
|
27 0.00000000 0.00000000 0.70743058 0.63571707 0.00000000
|
|
28 -0.16729431 -0.06343706 0.00000000 0.00000000 1.02084647
|
|
29 0.00000000 0.00000000 0.63571707 -0.70743058 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.64518347 -0.71796485 0.00000000
|
|
32 0.00000000 0.00000000 1.58186287 1.42150659 0.00000000
|
|
33 -0.16729431 -0.06343706 0.00000000 0.00000000 1.02084647
|
|
34 0.00000000 0.00000000 0.71796485 0.64518347 0.00000000
|
|
35 -0.37821295 -0.19925692 0.00000000 0.00000000 2.25009683
|
|
36 1.94101213 1.91107488 0.00000000 0.00000000 0.41516078
|
|
37 0.93435437 1.36896339 0.00000000 0.00000000 0.28863586
|
|
38 -4.35104523 -8.21550292 0.00000000 0.00000000 -1.27085498
|
|
39 0.27970049 1.10078009 0.00000000 0.00000000 0.18264309
|
|
40 0.00000000 0.00000000 0.96270568 -1.07130588 0.00000000
|
|
41 0.00000000 0.00000000 1.07130588 0.96270568 0.00000000
|
|
42 0.25705042 -0.09246745 0.00000000 0.00000000 -1.53539656
|
|
43 0.00000000 0.00000000 -3.63444797 4.04444013 0.00000000
|
|
44 0.00000000 0.00000000 -4.04444013 -3.63444797 0.00000000
|
|
45 -0.95146042 0.29142250 0.00000000 0.00000000 5.81180811
|
|
46 0.00000000 0.00000000 0.65958708 -0.73399330 0.00000000
|
|
47 0.00000000 0.00000000 0.73399330 0.65958708 0.00000000
|
|
48 0.35764302 1.62808535 0.00000000 0.00000000 -1.36702789
|
|
49 0.04073572 0.02460917 0.00000000 0.00000000 0.01408702
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.01307262 0.01454731 0.00000000
|
|
52 0.04073572 0.02460917 0.00000000 0.00000000 0.01408702
|
|
53 0.00000000 0.00000000 -0.01454731 -0.01307262 0.00000000
|
|
54 0.05345876 0.06065905 0.00000000 0.00000000 -0.03399613
|
|
55 0.72572368 0.82094143 0.00000000 0.00000000 0.09623174
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.06156943 -0.06851491 0.00000000
|
|
58 0.72572368 0.82094143 0.00000000 0.00000000 0.09623174
|
|
59 0.00000000 0.00000000 0.06851491 0.06156943 0.00000000
|
|
60 0.64004266 0.77378243 0.00000000 0.00000000 0.31830207
|
|
61 0.00000000 0.00000000 1.42150576 -1.58186194 0.00000000
|
|
62 0.00000000 0.00000000 0.70743017 0.63571670 0.00000000
|
|
63 0.16729410 -0.06343665 0.00000000 0.00000000 -1.02084639
|
|
64 0.00000000 0.00000000 0.63571670 -0.70743017 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.64518309 -0.71796443 0.00000000
|
|
67 0.00000000 0.00000000 1.58186194 1.42150576 0.00000000
|
|
68 0.16729410 -0.06343665 0.00000000 0.00000000 -1.02084639
|
|
69 0.00000000 0.00000000 0.71796443 0.64518309 0.00000000
|
|
70 0.37821233 -0.19925600 0.00000000 0.00000000 -2.25009657
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.57859508 -1.57323903 -0.35643713
|
|
6 0.00000000 0.00000000 1.57323903 0.57859508 -0.44377230
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -2.21098186 6.01180875 1.34139917
|
|
9 0.00000000 0.00000000 -6.01180875 -2.21098186 1.67007234
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.56325733 -1.53153465 -0.17733514
|
|
12 0.00000000 0.00000000 1.53153465 0.56325733 -0.22078626
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.08448575 0.00001133 0.00000000 0.00000000 0.00000000
|
|
15 0.00001308 0.09755574 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00886816 0.02411313 0.06088658
|
|
17 0.08448575 -0.00001133 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 -0.02411313 -0.00886816 0.07580517
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.58520704 -0.00007845 0.00000000 0.00000000 0.00000000
|
|
21 -0.00009058 -0.67573889 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.08155071 -0.22174187 -0.42586946
|
|
23 -0.58520704 0.00007845 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.22174187 0.08155071 -0.53021713
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.84686219 -2.30267539 -0.53458506
|
|
27 0.00000000 0.00000000 1.02978774 0.37872828 -0.29765218
|
|
28 -0.00917793 0.00000123 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.37872828 -1.02978774 -0.23907371
|
|
30 0.00000142 0.01059777 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.38880928 -1.05719866 -0.20272648
|
|
32 0.00000000 0.00000000 2.30267539 0.84686219 -0.66557050
|
|
33 0.00917793 -0.00000123 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 1.05719866 0.38880928 -0.25239906
|
|
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 -0.57859527 1.57323955 -0.35643773
|
|
41 0.00000000 0.00000000 -1.57323955 -0.57859527 -0.44377305
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 2.21098254 -6.01181061 1.34140148
|
|
44 0.00000000 0.00000000 6.01181061 2.21098254 1.67007521
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.56325744 1.53153495 -0.17733560
|
|
47 0.00000000 0.00000000 -1.53153495 -0.56325744 -0.22078684
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.08448573 0.00001133 0.00000000 0.00000000 0.00000000
|
|
50 0.00001308 0.09755572 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00886814 0.02411308 -0.06088659
|
|
52 0.08448573 -0.00001133 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 -0.02411308 -0.00886814 -0.07580518
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.58520684 -0.00007845 0.00000000 0.00000000 0.00000000
|
|
56 -0.00009058 -0.67573865 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.08155057 -0.22174149 0.42586944
|
|
58 -0.58520684 0.00007845 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.22174149 0.08155057 0.53021710
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -0.84686246 2.30267614 -0.53458594
|
|
62 0.00000000 0.00000000 -1.02978808 -0.37872841 -0.29765267
|
|
63 0.00917793 -0.00000123 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 -0.37872841 1.02978808 -0.23907410
|
|
65 -0.00000142 -0.01059777 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.38880942 1.05719903 -0.20272688
|
|
67 0.00000000 0.00000000 -2.30267614 -0.84686246 -0.66557160
|
|
68 -0.00917793 0.00000123 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 -1.05719903 -0.38880942 -0.25239956
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00000000 -0.21229907 0.95346351
|
|
2 0.00000000 0.00000000 0.00000000 0.84963620 0.59520674
|
|
3 0.00000000 0.00000000 0.00000000 4.18155976 -3.28968475
|
|
4 0.00000000 0.00000000 0.00000000 1.06104766 0.13947470
|
|
5 0.44377230 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.35643713 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.63561902 -0.25360387
|
|
8 -1.67007234 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 1.34139917 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -1.85976602 1.04639969
|
|
11 0.22078626 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.17733514 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 4.29444782 -0.68879052
|
|
14 0.00000000 0.09779272 -0.00010134 0.03524341 0.00787161
|
|
15 0.00000000 -0.00011701 -0.11292131 0.00000000 0.00000000
|
|
16 -0.07580517 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.09779272 0.00010134 0.03524341 0.00787161
|
|
18 0.06088658 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.02112966 0.18316855
|
|
20 0.00000000 -0.77801865 0.00080621 -0.03921825 1.44581528
|
|
21 0.00000000 0.00093093 0.89837856 0.00000000 0.00000000
|
|
22 0.53021713 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.77801865 -0.00080621 -0.03921825 1.44581528
|
|
24 -0.42586946 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 2.45220362 0.02207846
|
|
26 0.66557050 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.23907371 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00442844 -0.00000459 0.40419412 -0.16841017
|
|
29 0.29765218 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 -0.00000530 -0.00511352 0.00000000 0.00000000
|
|
31 0.25239906 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.53458506 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.00442844 0.00000459 0.40419412 -0.16841017
|
|
34 -0.20272648 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 1.38210694 -0.36734253
|
|
36 0.00000000 0.00000000 0.00000000 0.21229923 0.95346288
|
|
37 0.00000000 0.00000000 0.00000000 -0.84963629 0.59520671
|
|
38 0.00000000 0.00000000 0.00000000 -4.18156018 -3.28967900
|
|
39 0.00000000 0.00000000 0.00000000 -1.06104765 0.13947424
|
|
40 0.44377305 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.35643773 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.63561943 0.25360406
|
|
43 -1.67007521 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 1.34140148 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 -1.85976748 -1.04640054
|
|
46 0.22078684 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.17733560 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 4.29444805 0.68878878
|
|
49 0.00000000 -0.09779275 0.00010134 -0.03524340 0.00787157
|
|
50 0.00000000 0.00011701 0.11292135 0.00000000 0.00000000
|
|
51 0.07580518 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.09779275 -0.00010134 -0.03524340 0.00787157
|
|
53 -0.06088659 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 -0.02112964 0.18316846
|
|
55 0.00000000 0.77801881 -0.00080621 0.03921840 1.44581420
|
|
56 0.00000000 -0.00093094 -0.89837874 0.00000000 0.00000000
|
|
57 -0.53021710 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.77801881 0.00080621 0.03921840 1.44581420
|
|
59 0.42586944 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 -2.45220343 0.02207838
|
|
61 0.66557160 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.23907410 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00442843 -0.00000459 0.40419439 0.16841030
|
|
64 0.29765267 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 -0.00000530 -0.00511352 0.00000000 0.00000000
|
|
66 0.25239956 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.53458594 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.00442843 0.00000459 0.40419439 0.16841030
|
|
69 -0.20272688 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 1.38210754 0.36734280
|
|
26 27 28 29 30
|
|
1 0.00000000 0.00000000 0.93926713 0.87496998 -0.49324320
|
|
2 0.00000000 0.00000000 -0.03572680 -0.87197872 0.84194645
|
|
3 0.00000000 0.00000000 -7.83228142 -2.49593579 -0.25929993
|
|
4 0.00000000 0.00000000 0.67065610 0.15290291 0.25890492
|
|
5 -0.22929027 0.72983344 0.00000000 0.00000000 0.00000000
|
|
6 -0.72983344 -0.22929027 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.32906275 0.18998379 3.26242974
|
|
8 0.88155448 -2.80599752 0.00000000 0.00000000 0.00000000
|
|
9 2.80599752 0.88155448 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -1.27787671 -0.86652722 -10.01439951
|
|
11 0.14432590 -0.45939092 0.00000000 0.00000000 0.00000000
|
|
12 0.45939092 0.14432590 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -2.17288279 0.53612195 0.94741829
|
|
14 0.00000000 0.00000000 0.03760842 0.11226219 -0.04391742
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.04294366 0.13669014 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.03760842 0.11226219 -0.04391742
|
|
18 -0.13669014 -0.04294366 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.13568569 -0.05264572 0.04225570
|
|
20 0.00000000 0.00000000 1.58322162 0.55188330 0.18907009
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.49784003 -1.58463025 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 1.58322162 0.55188330 0.18907009
|
|
24 1.58463025 0.49784003 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.30947484 1.62587483 -0.41929679
|
|
26 -0.33362613 1.06193561 0.00000000 0.00000000 0.00000000
|
|
27 -0.47491204 -0.14920214 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.20552913 0.14134553 2.17131851
|
|
29 -0.14920214 0.47491204 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.11662277 0.37121156 0.00000000 0.00000000 0.00000000
|
|
32 -1.06193561 -0.33362613 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.20552913 0.14134553 2.17131851
|
|
34 -0.37121156 -0.11662277 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.47090279 0.24521173 4.79026577
|
|
36 0.00000000 0.00000000 -0.93926577 0.87497209 -0.49324349
|
|
37 0.00000000 0.00000000 0.03572454 -0.87197895 0.84194534
|
|
38 0.00000000 0.00000000 7.83227759 -2.49595338 -0.25930120
|
|
39 0.00000000 0.00000000 -0.67065577 0.15290452 0.25890473
|
|
40 0.22929029 -0.72983348 0.00000000 0.00000000 0.00000000
|
|
41 0.72983348 0.22929029 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.32906203 -0.18998474 -3.26243003
|
|
43 -0.88155451 2.80599764 0.00000000 0.00000000 0.00000000
|
|
44 -2.80599764 -0.88155451 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -1.27787368 0.86653091 10.01440189
|
|
46 -0.14432590 0.45939091 0.00000000 0.00000000 0.00000000
|
|
47 -0.45939091 -0.14432590 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -2.17288453 -0.53611730 -0.94741676
|
|
49 0.00000000 0.00000000 -0.03760816 0.11226228 -0.04391744
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.04294366 0.13669015 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.03760816 0.11226228 -0.04391744
|
|
53 -0.13669015 -0.04294366 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.13568593 -0.05264541 0.04225573
|
|
55 0.00000000 0.00000000 -1.58322124 0.55188693 0.18907004
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.49784005 -1.58463032 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -1.58322124 0.55188693 0.18907004
|
|
59 1.58463032 0.49784005 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.30947104 1.62587563 -0.41929871
|
|
61 0.33362615 -1.06193567 0.00000000 0.00000000 0.00000000
|
|
62 0.47491207 0.14920215 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.20552863 -0.14134612 -2.17131867
|
|
64 0.14920215 -0.47491207 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.11662278 -0.37121159 0.00000000 0.00000000 0.00000000
|
|
67 1.06193567 0.33362615 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.20552863 -0.14134612 -2.17131867
|
|
69 0.37121159 0.11662278 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.47090182 -0.24521315 -4.79026589
|
|
31 32 33 34 35
|
|
1 0.00000000 0.00000000 0.58851523 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 2.69726653 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 2.33434422 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.39122513 0.00000000 0.00000000
|
|
5 1.78461975 -2.15840846 0.00000000 0.72392032 3.23430267
|
|
6 2.15840846 1.78461975 0.00000000 3.23430267 -0.72392032
|
|
7 0.00000000 0.00000000 -1.29224505 0.00000000 0.00000000
|
|
8 -5.51732345 6.67292717 0.00000000 -2.30295609 -10.28905640
|
|
9 -6.67292717 -5.51732345 0.00000000 -10.28905640 2.30295609
|
|
10 0.00000000 0.00000000 7.52396331 0.00000000 0.00000000
|
|
11 0.51678649 -0.62502745 0.00000000 0.26771582 1.19609019
|
|
12 0.62502745 0.51678649 0.00000000 1.19609019 -0.26771582
|
|
13 0.00000000 0.00000000 3.01589237 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.04604664 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.01960582 -0.02371226 0.00000000 -0.00230038 -0.01027756
|
|
17 0.00000000 0.00000000 0.04604664 0.00000000 0.00000000
|
|
18 0.02371226 0.01960582 0.00000000 -0.01027756 0.00230038
|
|
19 0.00000000 0.00000000 -0.07055581 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.24254554 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00620480 -0.00750440 0.00000000 -0.03954292 -0.17666830
|
|
23 0.00000000 0.00000000 0.24254554 0.00000000 0.00000000
|
|
24 0.00750440 0.00620480 0.00000000 -0.17666830 0.03954292
|
|
25 0.00000000 0.00000000 4.48229502 0.00000000 0.00000000
|
|
26 2.66353281 -3.22140991 0.00000000 1.07326027 4.79506989
|
|
27 1.44065831 1.19116808 0.00000000 2.14442045 -0.47997658
|
|
28 0.00000000 0.00000000 -0.71181963 0.00000000 0.00000000
|
|
29 1.19116808 -1.44065831 0.00000000 0.47997658 2.14442045
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.22955461 -1.48708490 0.00000000 0.48051815 2.14684002
|
|
32 3.22140991 2.66353281 0.00000000 4.79506989 -1.07326027
|
|
33 0.00000000 0.00000000 -0.71181963 0.00000000 0.00000000
|
|
34 1.48708490 1.22955461 0.00000000 2.14684002 -0.48051815
|
|
35 0.00000000 0.00000000 -1.16519728 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 -0.58851495 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 -2.69726687 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -2.33434415 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 -0.39122526 0.00000000 0.00000000
|
|
40 1.78461845 -2.15840688 0.00000000 -0.72392068 -3.23430425
|
|
41 2.15840688 1.78461845 0.00000000 -3.23430425 0.72392068
|
|
42 0.00000000 0.00000000 -1.29224366 0.00000000 0.00000000
|
|
43 -5.51731929 6.67292214 0.00000000 2.30295719 10.28906131
|
|
44 -6.67292214 -5.51731929 0.00000000 10.28906131 -2.30295719
|
|
45 0.00000000 0.00000000 7.52395903 0.00000000 0.00000000
|
|
46 0.51678600 -0.62502685 0.00000000 -0.26771592 -1.19609064
|
|
47 0.62502685 0.51678600 0.00000000 -1.19609064 0.26771592
|
|
48 0.00000000 0.00000000 3.01589277 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 -0.04604662 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01960582 0.02371226 0.00000000 -0.00230038 -0.01027753
|
|
52 0.00000000 0.00000000 -0.04604662 0.00000000 0.00000000
|
|
53 -0.02371226 -0.01960582 0.00000000 -0.01027753 0.00230038
|
|
54 0.00000000 0.00000000 0.07055579 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 -0.24254562 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00620488 0.00750449 0.00000000 -0.03954292 -0.17666830
|
|
58 0.00000000 0.00000000 -0.24254562 0.00000000 0.00000000
|
|
59 -0.00750449 -0.00620488 0.00000000 -0.17666830 0.03954292
|
|
60 0.00000000 0.00000000 -4.48229488 0.00000000 0.00000000
|
|
61 2.66353090 -3.22140760 0.00000000 -1.07326080 -4.79507228
|
|
62 1.44065728 1.19116723 0.00000000 -2.14442152 0.47997682
|
|
63 0.00000000 0.00000000 -0.71181870 0.00000000 0.00000000
|
|
64 1.19116723 -1.44065728 0.00000000 -0.47997682 -2.14442152
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.22955375 -1.48708386 0.00000000 -0.48051840 -2.14684114
|
|
67 3.22140760 2.66353090 0.00000000 -4.79507228 1.07326080
|
|
68 0.00000000 0.00000000 -0.71181870 0.00000000 0.00000000
|
|
69 1.48708386 1.22955375 0.00000000 -2.14684114 0.48051840
|
|
70 0.00000000 0.00000000 -1.16519520 0.00000000 0.00000000
|
|
36 37 38 39 40
|
|
1 0.00000000 0.00000000 1.31252150 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 -2.91384799 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 -0.08773103 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.01857016 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 5.85263137 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 -21.27107064 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 0.92907473 0.00000000 0.00000000
|
|
14 -0.03887146 0.00015187 0.03521837 0.00000000 0.00000000
|
|
15 -0.00017537 -0.04488489 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.03887146 -0.00015187 0.03521837 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.19470886 0.00000000 0.00000000
|
|
20 0.09550819 -0.00037316 -0.46816699 0.00000000 0.00000000
|
|
21 0.00043089 0.11028336 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.09550819 0.00037316 -0.46816699 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -2.94083428 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.44424651 -0.31043380
|
|
27 0.00000000 0.00000000 0.00000000 -0.41649065 0.59601924
|
|
28 -0.54591358 0.00213293 3.47487023 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.59601924 0.41649065
|
|
30 -0.00246289 -0.63036671 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.31043380 -0.44424651
|
|
33 0.54591358 -0.00213293 3.47487023 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 8.95278773 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 -1.31252132 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 2.91384788 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.08773090 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 -0.01857021 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 5.85263152 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 -21.27107111 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 0.92907474 0.00000000 0.00000000
|
|
49 -0.03887146 0.00015187 -0.03521837 0.00000000 0.00000000
|
|
50 -0.00017537 -0.04488489 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.03887146 -0.00015187 -0.03521837 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.19470889 0.00000000 0.00000000
|
|
55 0.09550821 -0.00037316 0.46816699 0.00000000 0.00000000
|
|
56 0.00043089 0.11028338 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.09550821 0.00037316 0.46816699 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 2.94083437 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.44424642 -0.31043373
|
|
62 0.00000000 0.00000000 0.00000000 -0.41649056 0.59601911
|
|
63 0.54591354 -0.00213293 3.47487034 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.59601911 0.41649056
|
|
65 0.00246289 0.63036666 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.31043373 -0.44424642
|
|
68 -0.54591354 0.00213293 3.47487034 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 8.95278796 0.00000000 0.00000000
|
|
41 42 43 44 45
|
|
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 0.27024445 -0.27373064 0.00000000 0.00000000 0.00000000
|
|
6 0.27373064 0.27024445 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -0.73987056 0.74941500 0.00000000 0.00000000 0.00000000
|
|
9 -0.74941500 -0.73987056 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.02075403 -0.02102176 0.00000000 0.00000000 0.00000000
|
|
12 0.02102176 0.02075403 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00540552
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00001424
|
|
16 -0.18266807 0.18502452 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00540552
|
|
18 -0.18502452 -0.18266807 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.21735138
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00057243
|
|
22 0.09965921 -0.10094483 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.21735138
|
|
24 0.10094483 0.09965921 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.65775169 -0.66623678 -0.03114575 -0.57694906 0.00000000
|
|
27 0.29795015 0.29415550 0.77405839 -0.04178640 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.75566589
|
|
29 0.29415550 -0.29795015 0.04178640 0.77405839 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00199016
|
|
31 -0.25620492 0.25951000 0.00000000 0.00000000 0.00000000
|
|
32 0.66623678 0.65775169 -0.57694906 0.03114575 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.75566589
|
|
34 -0.25951000 -0.25620492 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 0.27024445 -0.27373065 0.00000000 0.00000000 0.00000000
|
|
41 0.27373065 0.27024445 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 -0.73987057 0.74941501 0.00000000 0.00000000 0.00000000
|
|
44 -0.74941501 -0.73987057 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.02075404 -0.02102177 0.00000000 0.00000000 0.00000000
|
|
47 0.02102177 0.02075404 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00540552
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001424
|
|
51 0.18266806 -0.18502451 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00540552
|
|
53 0.18502451 0.18266806 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.21735138
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00057243
|
|
57 -0.09965923 0.10094485 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.21735138
|
|
59 -0.10094485 -0.09965923 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.65775169 -0.66623679 0.03114575 0.57694917 0.00000000
|
|
62 0.29795015 0.29415550 -0.77405854 0.04178641 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.75566592
|
|
64 0.29415550 -0.29795015 -0.04178641 -0.77405854 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00199016
|
|
66 -0.25620489 0.25950997 0.00000000 0.00000000 0.00000000
|
|
67 0.66623679 0.65775169 0.57694917 -0.03114575 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.75566592
|
|
69 -0.25950997 -0.25620489 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 1.82133418 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 -0.15773070 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 -0.98961386 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 -0.47846180 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04191048
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.78834613
|
|
7 0.00000000 1.50342984 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.15410269
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.89870865
|
|
10 0.00000000 -5.11332391 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02085552
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.39229738
|
|
13 0.00000000 0.55220397 0.00000000 0.00000000 0.00000000
|
|
14 0.00001233 0.21254779 -0.00410052 -0.74316708 0.00000000
|
|
15 -0.00624176 0.00000000 0.85813543 -0.00473487 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03362313
|
|
17 -0.00001233 0.21254779 0.00410052 0.74316708 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.63245925
|
|
19 0.00000000 -0.66250437 0.00000000 0.00000000 0.00000000
|
|
20 0.00049574 -0.16315503 0.00179027 0.32446450 0.00000000
|
|
21 -0.25097576 0.00000000 -0.37465934 0.00206723 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.08546454
|
|
23 -0.00049574 -0.16315503 -0.00179027 -0.32446450 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -1.60760866
|
|
25 0.00000000 0.08397497 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.08219348
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.69142762
|
|
28 0.00172353 1.40546327 0.00013837 0.02507739 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.03675804
|
|
30 -0.87256781 0.00000000 -0.02895687 0.00015977 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03113674
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 1.54607916
|
|
33 -0.00172353 1.40546327 -0.00013837 -0.02507739 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.58568958
|
|
35 0.00000000 2.09448897 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 1.82133417 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 -0.15773080 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 -0.98961390 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 -0.47846180 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.04191047
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.78834610
|
|
42 0.00000000 -1.50343002 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.15410268
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 2.89870850
|
|
45 0.00000000 5.11332451 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.02085552
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.39229738
|
|
48 0.00000000 -0.55220393 0.00000000 0.00000000 0.00000000
|
|
49 -0.00001233 0.21254779 -0.00410051 -0.74316652 0.00000000
|
|
50 0.00624176 0.00000000 0.85813478 -0.00473487 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.03362312
|
|
52 0.00001233 0.21254779 0.00410051 0.74316652 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.63245890
|
|
54 0.00000000 -0.66250433 0.00000000 0.00000000 0.00000000
|
|
55 -0.00049574 -0.16315504 0.00179027 0.32446416 0.00000000
|
|
56 0.25097575 0.00000000 -0.37465894 0.00206723 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.08546453
|
|
58 0.00049574 -0.16315504 -0.00179027 -0.32446416 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -1.60760847
|
|
60 0.00000000 0.08397483 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.08219347
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.69142753
|
|
63 0.00172353 -1.40546337 -0.00013837 -0.02507735 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.03675804
|
|
65 -0.87256785 0.00000000 0.02895683 -0.00015977 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03113674
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -1.54607896
|
|
68 -0.00172353 -1.40546337 0.00013837 0.02507735 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.58568948
|
|
70 0.00000000 -2.09448919 0.00000000 0.00000000 0.00000000
|
|
51 52 53 54 55
|
|
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 0.78834613 0.00000000 0.00000000 -0.05672331 0.07855175
|
|
6 -0.04191048 0.00000000 0.00000000 -0.07855175 -0.05672331
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -2.89870865 0.00000000 0.00000000 0.26346979 -0.36485904
|
|
9 0.15410269 0.00000000 0.00000000 0.36485904 0.26346979
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 -0.39229738 0.00000000 0.00000000 -0.00749273 0.01037611
|
|
12 0.02085552 0.00000000 0.00000000 -0.01037611 -0.00749273
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 -0.00618711 0.76385931 0.00000000 0.00000000
|
|
15 0.00000000 0.88202875 0.00714425 0.00000000 0.00000000
|
|
16 0.63245925 0.00000000 0.00000000 -0.50204382 0.69524188
|
|
17 0.00000000 0.00618711 -0.76385931 0.00000000 0.00000000
|
|
18 -0.03362313 0.00000000 0.00000000 -0.69524188 -0.50204382
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00366248 -0.45216958 0.00000000 0.00000000
|
|
21 0.00000000 -0.52212046 -0.00422907 0.00000000 0.00000000
|
|
22 -1.60760866 0.00000000 0.00000000 0.25696846 -0.35585586
|
|
23 0.00000000 -0.00366248 0.45216958 0.00000000 0.00000000
|
|
24 0.08546454 0.00000000 0.00000000 0.35585586 0.25696846
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 1.54607916 0.00000000 0.00000000 -0.31493164 0.43612462
|
|
27 -0.03675804 0.00000000 0.00000000 -0.19504086 -0.14084171
|
|
28 0.00000000 0.00044533 -0.05498039 0.00000000 0.00000000
|
|
29 0.69142762 0.00000000 0.00000000 -0.14084171 0.19504086
|
|
30 0.00000000 -0.06348589 -0.00051422 0.00000000 0.00000000
|
|
31 -0.58568958 0.00000000 0.00000000 0.12392991 -0.17162100
|
|
32 -0.08219348 0.00000000 0.00000000 -0.43612462 -0.31493164
|
|
33 0.00000000 -0.00044533 0.05498039 0.00000000 0.00000000
|
|
34 0.03113674 0.00000000 0.00000000 0.17162100 0.12392991
|
|
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 -0.78834610 0.00000000 0.00000000 -0.05672350 0.07855202
|
|
41 0.04191047 0.00000000 0.00000000 -0.07855202 -0.05672350
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 2.89870850 0.00000000 0.00000000 0.26347051 -0.36486005
|
|
44 -0.15410268 0.00000000 0.00000000 0.36486005 0.26347051
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.39229738 0.00000000 0.00000000 -0.00749264 0.01037598
|
|
47 -0.02085552 0.00000000 0.00000000 -0.01037598 -0.00749264
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00618711 -0.76385985 0.00000000 0.00000000
|
|
50 0.00000000 -0.88202939 -0.00714426 0.00000000 0.00000000
|
|
51 0.63245890 0.00000000 0.00000000 0.50204395 -0.69524206
|
|
52 0.00000000 -0.00618711 0.76385985 0.00000000 0.00000000
|
|
53 -0.03362312 0.00000000 0.00000000 0.69524206 0.50204395
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 -0.00366248 0.45216981 0.00000000 0.00000000
|
|
56 0.00000000 0.52212073 0.00422907 0.00000000 0.00000000
|
|
57 -1.60760847 0.00000000 0.00000000 -0.25696885 0.35585640
|
|
58 0.00000000 0.00366248 -0.45216981 0.00000000 0.00000000
|
|
59 0.08546453 0.00000000 0.00000000 -0.35585640 -0.25696885
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -1.54607896 0.00000000 0.00000000 -0.31493204 0.43612516
|
|
62 0.03675804 0.00000000 0.00000000 -0.19504110 -0.14084189
|
|
63 0.00000000 0.00044533 -0.05498041 0.00000000 0.00000000
|
|
64 -0.69142753 0.00000000 0.00000000 -0.14084189 0.19504110
|
|
65 0.00000000 -0.06348591 -0.00051422 0.00000000 0.00000000
|
|
66 0.58568948 0.00000000 0.00000000 0.12393008 -0.17162123
|
|
67 0.08219347 0.00000000 0.00000000 -0.43612516 -0.31493204
|
|
68 0.00000000 -0.00044533 0.05498041 0.00000000 0.00000000
|
|
69 -0.03113674 0.00000000 0.00000000 0.17162123 0.12393008
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.35239846 -2.64080416 0.00000000 0.00000000 -8.27724456
|
|
2 -4.69111201 -0.46323851 0.00000000 0.00000000 1.41870384
|
|
3 -3.62164739 2.12464249 0.00000000 0.00000000 7.12242258
|
|
4 -0.35061456 0.67229048 0.00000000 0.00000000 1.90495361
|
|
5 0.00000000 0.00000000 0.34395951 -1.09606262 0.00000000
|
|
6 0.00000000 0.00000000 1.09606262 0.34395951 0.00000000
|
|
7 4.86525383 -1.76059680 0.00000000 0.00000000 -0.17277187
|
|
8 0.00000000 0.00000000 -1.73135157 5.51713108 0.00000000
|
|
9 0.00000000 0.00000000 -5.51713108 -1.73135157 0.00000000
|
|
10 -18.49662060 6.12734755 0.00000000 0.00000000 1.41823085
|
|
11 0.00000000 0.00000000 0.12206094 -0.38895984 0.00000000
|
|
12 0.00000000 0.00000000 0.38895984 0.12206094 0.00000000
|
|
13 -2.90467682 0.01984207 0.00000000 0.00000000 0.47113984
|
|
14 -0.17665044 0.38391174 0.00000000 0.00000000 0.58018333
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.16213395 0.51665663 0.00000000
|
|
17 -0.17665044 0.38391174 0.00000000 0.00000000 0.58018333
|
|
18 0.00000000 0.00000000 -0.51665663 -0.16213395 0.00000000
|
|
19 0.40329988 -0.73924449 0.00000000 0.00000000 -0.20454943
|
|
20 -0.07954588 -0.63865754 0.00000000 0.00000000 -0.84700833
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.13452255 0.42867004 0.00000000
|
|
23 -0.07954588 -0.63865754 0.00000000 0.00000000 -0.84700833
|
|
24 0.00000000 0.00000000 -0.42867004 -0.13452255 0.00000000
|
|
25 -6.27041436 1.12343943 0.00000000 0.00000000 -0.69222872
|
|
26 0.00000000 0.00000000 0.95722999 -3.05031251 0.00000000
|
|
27 0.00000000 0.00000000 1.36414122 0.42808627 0.00000000
|
|
28 2.91168319 -1.94760527 0.00000000 0.00000000 -0.48772772
|
|
29 0.00000000 0.00000000 0.42808627 -1.36414122 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.12035979 -0.38353894 0.00000000
|
|
32 0.00000000 0.00000000 3.05031251 0.95722999 0.00000000
|
|
33 2.91168319 -1.94760527 0.00000000 0.00000000 -0.48772772
|
|
34 0.00000000 0.00000000 0.38353894 0.12035979 0.00000000
|
|
35 4.39076342 -2.47865867 0.00000000 0.00000000 -1.22063800
|
|
36 -0.35239798 -2.64080272 0.00000000 0.00000000 8.27723883
|
|
37 4.69111206 -0.46323840 0.00000000 0.00000000 -1.41870209
|
|
38 3.62164706 2.12464157 0.00000000 0.00000000 -7.12241893
|
|
39 0.35061443 0.67229020 0.00000000 0.00000000 -1.90495205
|
|
40 0.00000000 0.00000000 -0.34395944 1.09606239 0.00000000
|
|
41 0.00000000 0.00000000 -1.09606239 -0.34395944 0.00000000
|
|
42 4.86525362 1.76059704 0.00000000 0.00000000 -0.17277277
|
|
43 0.00000000 0.00000000 1.73135111 -5.51712961 0.00000000
|
|
44 0.00000000 0.00000000 5.51712961 1.73135111 0.00000000
|
|
45 -18.49662008 -6.12734827 0.00000000 0.00000000 1.41823425
|
|
46 0.00000000 0.00000000 -0.12206091 0.38895974 0.00000000
|
|
47 0.00000000 0.00000000 -0.38895974 -0.12206091 0.00000000
|
|
48 -2.90467679 -0.01984232 0.00000000 0.00000000 0.47113974
|
|
49 0.17665039 0.38391166 0.00000000 0.00000000 -0.58018312
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.16213396 0.51665665 0.00000000
|
|
52 0.17665039 0.38391166 0.00000000 0.00000000 -0.58018312
|
|
53 0.00000000 0.00000000 -0.51665665 -0.16213396 0.00000000
|
|
54 -0.40329980 -0.73924448 0.00000000 0.00000000 0.20454983
|
|
55 0.07954596 -0.63865739 0.00000000 0.00000000 0.84700806
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.13452255 0.42867004 0.00000000
|
|
58 0.07954596 -0.63865739 0.00000000 0.00000000 0.84700806
|
|
59 0.00000000 0.00000000 -0.42867004 -0.13452255 0.00000000
|
|
60 6.27041420 1.12344009 0.00000000 0.00000000 0.69222786
|
|
61 0.00000000 0.00000000 -0.95722973 3.05031168 0.00000000
|
|
62 0.00000000 0.00000000 -1.36414085 -0.42808615 0.00000000
|
|
63 2.91168299 1.94760530 0.00000000 0.00000000 -0.48772875
|
|
64 0.00000000 0.00000000 -0.42808615 1.36414085 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.12035968 0.38353858 0.00000000
|
|
67 0.00000000 0.00000000 -3.05031168 -0.95722973 0.00000000
|
|
68 2.91168299 1.94760530 0.00000000 0.00000000 -0.48772875
|
|
69 0.00000000 0.00000000 -0.38353858 -0.12035968 0.00000000
|
|
70 4.39076328 2.47865850 0.00000000 0.00000000 -1.22063947
|
|
61 62 63 64 65
|
|
1 -9.30762157 0.00000000 0.00000000 -1.49354809 0.00000000
|
|
2 2.44203775 0.00000000 0.00000000 -4.50989221 0.00000000
|
|
3 5.97490164 0.00000000 0.00000000 0.26071102 0.00000000
|
|
4 2.53455193 0.00000000 0.00000000 0.46765736 0.00000000
|
|
5 0.00000000 0.63593486 0.61872846 0.00000000 -0.17218503
|
|
6 0.00000000 0.61872846 -0.63593486 0.00000000 -0.64486069
|
|
7 0.89035870 0.00000000 0.00000000 6.36990467 0.00000000
|
|
8 0.00000000 -4.36844891 -4.25025237 0.00000000 1.24773313
|
|
9 0.00000000 -4.25025237 4.36844891 0.00000000 4.67296163
|
|
10 -3.88676745 0.00000000 0.00000000 -27.24633682 0.00000000
|
|
11 0.00000000 0.29627081 0.28825465 0.00000000 -0.13330120
|
|
12 0.00000000 0.28825465 -0.29627081 0.00000000 -0.49923449
|
|
13 0.21698348 0.00000000 0.00000000 -0.55082120 0.00000000
|
|
14 0.43073183 0.00000000 0.00000000 0.24052207 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.06422402 -0.06248632 0.00000000 -0.10060170
|
|
17 0.43073183 0.00000000 0.00000000 0.24052207 0.00000000
|
|
18 0.00000000 -0.06248632 0.06422402 0.00000000 -0.37676957
|
|
19 0.36874135 0.00000000 0.00000000 0.26871824 0.00000000
|
|
20 -0.56272615 0.00000000 0.00000000 -0.49586641 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.03826284 0.03722756 0.00000000 -0.07908015
|
|
23 -0.56272615 0.00000000 0.00000000 -0.49586641 0.00000000
|
|
24 0.00000000 0.03722756 -0.03826284 0.00000000 -0.29616791
|
|
25 -0.89442036 0.00000000 0.00000000 -5.55673246 0.00000000
|
|
26 0.00000000 2.48727488 2.41997701 0.00000000 -0.67058288
|
|
27 0.00000000 1.08224662 -1.11234314 0.00000000 -1.12315054
|
|
28 1.10859844 0.00000000 0.00000000 5.11517518 0.00000000
|
|
29 0.00000000 1.11234314 1.08224662 0.00000000 -0.29989378
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 1.08716226 1.05774706 0.00000000 -0.49828690
|
|
32 0.00000000 2.41997701 -2.48727488 0.00000000 -2.51144096
|
|
33 1.10859844 0.00000000 0.00000000 5.11517518 0.00000000
|
|
34 0.00000000 1.05774706 -1.08716226 0.00000000 -1.86616476
|
|
35 1.82578363 0.00000000 0.00000000 9.52865267 -0.00000000
|
|
36 -9.30762644 0.00000000 0.00000000 1.49355077 0.00000000
|
|
37 2.44204003 0.00000000 0.00000000 4.50989146 0.00000000
|
|
38 5.97490610 0.00000000 0.00000000 -0.26071272 0.00000000
|
|
39 2.53455302 0.00000000 0.00000000 -0.46765810 0.00000000
|
|
40 0.00000000 0.63593485 0.61872845 0.00000000 0.17218510
|
|
41 0.00000000 0.61872845 -0.63593485 0.00000000 0.64486096
|
|
42 -0.89035661 0.00000000 0.00000000 6.36990497 0.00000000
|
|
43 0.00000000 -4.36844856 -4.25025203 0.00000000 -1.24773365
|
|
44 0.00000000 -4.25025203 4.36844856 0.00000000 -4.67296361
|
|
45 3.88675823 0.00000000 0.00000000 -27.24633794 0.00000000
|
|
46 0.00000000 0.29627074 0.28825458 0.00000000 0.13330124
|
|
47 0.00000000 0.28825458 -0.29627074 0.00000000 0.49923462
|
|
48 -0.21698393 0.00000000 0.00000000 -0.55082117 0.00000000
|
|
49 0.43073213 0.00000000 0.00000000 -0.24052218 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.06422421 0.06248651 0.00000000 -0.10060170
|
|
52 0.43073213 0.00000000 0.00000000 -0.24052218 0.00000000
|
|
53 0.00000000 0.06248651 -0.06422421 0.00000000 -0.37676956
|
|
54 0.36874109 0.00000000 0.00000000 -0.26871839 0.00000000
|
|
55 -0.56272654 0.00000000 0.00000000 0.49586655 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.03826269 -0.03722742 0.00000000 -0.07908015
|
|
58 -0.56272654 0.00000000 0.00000000 0.49586655 0.00000000
|
|
59 0.00000000 -0.03722742 0.03826269 0.00000000 -0.29616791
|
|
60 -0.89441911 0.00000000 0.00000000 5.55673278 0.00000000
|
|
61 0.00000000 2.48727471 2.41997685 0.00000000 0.67058318
|
|
62 0.00000000 1.08224655 -1.11234307 0.00000000 1.12315105
|
|
63 -1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
|
|
64 0.00000000 1.11234307 1.08224655 0.00000000 0.29989392
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 1.08716182 1.05774663 0.00000000 0.49828704
|
|
67 0.00000000 2.41997685 -2.48727471 0.00000000 2.51144209
|
|
68 -1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
|
|
69 0.00000000 1.05774663 -1.08716182 0.00000000 1.86616525
|
|
70 -1.82577990 0.00000000 0.00000000 9.52865314 -0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -3.27835684 0.37910406 -54.49517100 -60.28549975
|
|
2 0.00000000 1.26000164 1.61801284 26.67423428 28.76998760
|
|
3 0.00000000 2.19880099 0.81435537 31.76112633 38.09045118
|
|
4 0.00000000 0.84740280 0.26183753 15.46733171 16.75799856
|
|
5 -0.64486069 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.17218503 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.22990566 -2.02223018 -0.07968198 1.14576600
|
|
8 4.67296163 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -1.24773313 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 2.70633862 8.91256483 0.06265666 -3.67974286
|
|
11 -0.49923449 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.13330120 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.48774344 1.70427740 -0.05476418 1.71419708
|
|
14 0.00000000 0.01987051 0.25920361 -3.51915355 -3.83048140
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.37676957 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.01987051 0.25920361 -3.51915355 -3.83048140
|
|
18 0.10060170 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.53522949 1.71748710 -3.61463682 -3.21222800
|
|
20 0.00000000 -0.05392211 0.46500884 -3.23238740 -3.80536082
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.29616791 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.05392211 0.46500884 -3.23238740 -3.80536082
|
|
24 0.07908015 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.96466626 4.18476504 -3.30775032 -3.01889067
|
|
26 -2.51144096 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.29989378 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.42028314 -1.34608891 0.03036599 0.72886703
|
|
29 -1.12315054 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -1.86616476 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.67058288 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.42028314 -1.34608891 0.03036599 0.72886703
|
|
34 0.49828690 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -2.18063103 -0.47686995 0.00386335 2.58582336
|
|
36 0.00000000 -3.27835727 -0.37910384 -54.49517035 60.28550036
|
|
37 0.00000000 1.26000171 -1.61801288 26.67423397 -28.76998790
|
|
38 0.00000000 2.19880124 -0.81435549 31.76112591 -38.09045154
|
|
39 0.00000000 0.84740289 -0.26183759 15.46733153 -16.75799873
|
|
40 0.64486096 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.17218510 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.22990561 -2.02223017 0.07968200 1.14576599
|
|
43 -4.67296361 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 1.24773365 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -2.70633904 8.91256478 -0.06265671 -3.67974286
|
|
46 0.49923462 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.13330124 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.48774351 1.70427740 0.05476420 1.71419708
|
|
49 0.00000000 0.01987053 -0.25920362 -3.51915350 3.83048144
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.37676956 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.01987053 -0.25920362 -3.51915350 3.83048144
|
|
53 0.10060170 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.53522950 -1.71748712 -3.61463678 3.21222804
|
|
55 0.00000000 -0.05392214 -0.46500883 -3.23238736 3.80536085
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.29616791 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.05392214 -0.46500883 -3.23238736 3.80536085
|
|
59 0.07908015 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.96466633 -4.18476502 -3.30775029 3.01889070
|
|
61 2.51144209 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.29989392 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.42028325 -1.34608890 -0.03036598 0.72886703
|
|
64 1.12315105 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.86616525 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.67058318 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.42028325 -1.34608890 -0.03036598 0.72886703
|
|
69 -0.49828704 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 2.18063131 -0.47686992 -0.00386332 2.58582336
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.51553917
|
|
2 0.10202158
|
|
3 0.22692988
|
|
4 0.39820710
|
|
5 0.44265454
|
|
6 0.44265454
|
|
7 0.68729838
|
|
8 0.71740377
|
|
9 0.71740377
|
|
10 1.02399898
|
|
11 1.11140179
|
|
12 1.26542445
|
|
13 1.71289612
|
|
14 1.71289612
|
|
15 1.87953473
|
|
16 1.91916391
|
|
17 1.91916391
|
|
18 2.08937420
|
|
19 2.08937420
|
|
20 2.24806183
|
|
21 2.24806183
|
|
22 2.41030092
|
|
23 2.41030092
|
|
24 2.45277020
|
|
25 2.94700832
|
|
26 3.10990819
|
|
27 3.10990819
|
|
28 3.19999812
|
|
29 3.26382711
|
|
30 4.31178340
|
|
31 4.39138870
|
|
32 4.39138870
|
|
33 4.52202695
|
|
34 4.64426713
|
|
35 4.64426713
|
|
36 5.66616307
|
|
37 5.66616307
|
|
38 5.81810495
|
|
39 5.85626680
|
|
40 5.85626680
|
|
41 6.33184219
|
|
42 6.33184219
|
|
43 6.34455088
|
|
44 6.34455088
|
|
45 7.34243589
|
|
46 7.34243589
|
|
47 7.49165351
|
|
48 8.09916018
|
|
49 8.09916018
|
|
50 8.15122471
|
|
51 8.15122471
|
|
52 8.29725726
|
|
53 8.29725726
|
|
54 8.42895188
|
|
55 8.42895188
|
|
56 8.74016273
|
|
57 8.93433022
|
|
58 9.37450212
|
|
59 9.37450212
|
|
60 9.51215423
|
|
61 9.72885584
|
|
62 9.73686445
|
|
63 9.73686445
|
|
64 10.03494711
|
|
65 10.06065983
|
|
66 10.06065983
|
|
67 10.72811871
|
|
68 12.82370547
|
|
69 22.50851381
|
|
70 26.12648502
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.51553917
|
|
2 0.10202158
|
|
3 0.22692988
|
|
4 0.39820710
|
|
5 0.44265454
|
|
6 0.44265454
|
|
7 0.68729838
|
|
8 0.71740377
|
|
9 0.71740377
|
|
10 1.02399898
|
|
11 1.11140179
|
|
12 1.26542445
|
|
13 1.71289612
|
|
14 1.71289612
|
|
15 1.87953473
|
|
16 1.91916391
|
|
17 1.91916391
|
|
18 2.08937420
|
|
19 2.08937420
|
|
20 2.24806183
|
|
21 2.24806183
|
|
22 2.41030092
|
|
23 2.41030092
|
|
24 2.45277020
|
|
25 2.94700832
|
|
26 3.10990819
|
|
27 3.10990819
|
|
28 3.19999812
|
|
29 3.26382711
|
|
30 4.31178340
|
|
31 4.39138870
|
|
32 4.39138870
|
|
33 4.52202695
|
|
34 4.64426713
|
|
35 4.64426713
|
|
36 5.66616307
|
|
37 5.66616307
|
|
38 5.81810495
|
|
39 5.85626680
|
|
40 5.85626680
|
|
41 6.33184219
|
|
42 6.33184219
|
|
43 6.34455088
|
|
44 6.34455088
|
|
45 7.34243589
|
|
46 7.34243589
|
|
47 7.49165351
|
|
48 8.09916018
|
|
49 8.09916018
|
|
50 8.15122471
|
|
51 8.15122471
|
|
52 8.29725726
|
|
53 8.29725726
|
|
54 8.42895188
|
|
55 8.42895188
|
|
56 8.74016273
|
|
57 8.93433022
|
|
58 9.37450212
|
|
59 9.37450212
|
|
60 9.51215423
|
|
61 9.72885584
|
|
62 9.73686445
|
|
63 9.73686445
|
|
64 10.03494711
|
|
65 10.06065983
|
|
66 10.06065983
|
|
67 10.72811871
|
|
68 12.82370547
|
|
69 22.50851381
|
|
70 26.12648502
|
|
|
|
Total CPU time for UHF = 8.062 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.485 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.210023 | 5.715020 |
|
|
| 2 | 0.396891 | 10.799954 |
|
|
| 3 | 0.434542 | 11.824481 |
|
|
| 4 | 0.521841 | 14.200012 |
|
|
| 5 | 0.535184 | 14.563086 |
|
|
| 6 | 0.535184 | 14.563086 |
|
|
| 7 | 0.573278 | 15.599692 |
|
|
| 8 | 0.659376 | 17.942526 |
|
|
| 9 | 0.659376 | 17.942526 |
|
|
| 10 | 0.680521 | 18.517931 |
|
|
| 11 | 0.826565 | 22.491967 |
|
|
| 12 | 0.864943 | 23.536303 |
|
|
| 13 | 0.864943 | 23.536303 |
|
|
| 14 | 0.889839 | 24.213755 |
|
|
| 15 | 0.909104 | 24.737990 |
|
|
| 16 | 0.909104 | 24.737990 |
|
|
| 17 | 1.188893 | 32.351429 |
|
|
| 18 | 1.198831 | 32.621846 |
|
|
| 19 | 1.227548 | 33.403277 |
|
|
| 20 | 1.297306 | 35.301501 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
2 0.000000 0.000000 -1.615169 2.608771 0.690265
|
|
3 -0.000000 0.000000 0.000003 0.000000 0.000000
|
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
6 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.707776 1.111433 0.000000 1.736231 0.763219
|
|
9 1.111433 0.707776 -0.000000 1.736231 0.763219
|
|
10 0.000000 0.000000 0.625571 0.391340 0.177543
|
|
11 0.000000 0.000000 -0.000001 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 0.023115 0.000534 0.000437
|
|
20 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 5.715020 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.638434
|
|
1A -> 4A = 0.296312
|
|
1B -> 2B = -0.638434
|
|
1B -> 4B = 0.296312
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.799954 eV f = 0.6903 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.706567
|
|
1B -> 2B = 0.706567
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 11.824481 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.699095
|
|
1B -> 3B = -0.699095
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 14.200012 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.706881
|
|
1B -> 3B = -0.706881
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.563086 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.569326
|
|
1A -> 6A = -0.415149
|
|
1B -> 5B = -0.308799
|
|
1B -> 6B = 0.633343
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.563086 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.415149
|
|
1A -> 6A = 0.569326
|
|
1B -> 5B = -0.633343
|
|
1B -> 6B = -0.308799
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 15.599692 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.303481
|
|
1A -> 4A = -0.630214
|
|
1B -> 2B = -0.303481
|
|
1B -> 4B = -0.630214
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 17.942526 eV f = 0.7632 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.450029
|
|
1A -> 6A = 0.545309
|
|
1B -> 5B = 0.652925
|
|
1B -> 6B = 0.271250
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 17.942526 eV f = 0.7632 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.545309
|
|
1A -> 6A = -0.450029
|
|
1B -> 5B = 0.271250
|
|
1B -> 6B = -0.652925
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 18.517931 eV f = 0.1775 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.706357
|
|
1B -> 4B = 0.706357
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 22.491967 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.701386
|
|
1B -> 7B = -0.701386
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 23.536303 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.680993
|
|
1A -> 9A = -0.185173
|
|
1B -> 8B = -0.705690
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.536303 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.185173
|
|
1A -> 9A = -0.680993
|
|
1B -> 9B = 0.705690
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.213755 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.705154
|
|
1B -> 7B = -0.705154
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.737990 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.686726
|
|
1A -> 9A = -0.166963
|
|
1B -> 8B = 0.706266
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.737990 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.166963
|
|
1A -> 9A = -0.686726
|
|
1B -> 9B = -0.706266
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.351429 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.694375
|
|
1B -> 10B = -0.694375
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 32.621846 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.699799
|
|
1B -> 11B = 0.699799
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.403277 eV f = 0.0004 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.705950
|
|
1B -> 10B = -0.705950
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 35.301501 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.705151
|
|
1B -> 11B = -0.705151
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.394684
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 24.705 seconds
|
|
|