LCPQ/qp2
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qp2/data/pseudo/tn_hf

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Initial commit
2019-01-25 11:39:31 +01:00
H GEN 0 2
6
1.00000000 1 33.97261756
-5.73227574 2 41.31028903
-0.09126064 2 25.25940941
-20.89980944 2 22.55290552
21.89980945 2 32.44131356
33.97261756 3 21.12884239
6
-792.10375913 2 18.05333002
788.69064150 2 28.72271273
243.76232429 2 17.34000000
1971.45741618 2 20.31094085
-1795.56663560 2 22.08154655
-418.65661775 2 30.98799599
6
20.17177614 2 43.35000000
-21.74798121 2 30.58059209
81.48044293 2 43.35000000
-250.69197995 2 42.07548166
88.72115024 2 36.90496619
81.48044293 2 43.35000000
He GEN 0 2
6
2.00000000 1 20.98762121
-33.61186426 2 22.14709418
24.51669349 2 23.61790706
130.14113834 2 15.38761786
-129.14113834 2 14.22621787
41.97524242 3 12.59257273
6
1056.41263785 2 13.17618363
-1062.28560366 2 23.62254131
-463.87351954 2 12.04168890
-676.20404915 2 15.14280380
-595.21618656 2 19.81607243
1736.29130578 2 22.34342328
6
428.21432838 2 21.71652417
-430.31401911 2 12.32378638
7327.65357096 2 14.04426129
-7501.20178041 2 14.34477832
827.37705616 2 17.58948890
-652.83515208 2 21.22706329
Li GEN 2 2
6
1.00000000 1 0.78732101
-2.23995793 2 0.79224763
0.10336496 2 1.79622268
4.26591073 2 1.83637465
-3.26591073 2 1.91213904
0.78732101 3 0.79291624
6
256.06005883 2 1.78312879
-255.07112703 2 0.95553059
89.99417499 2 0.87617279
271.48958394 2 1.09621549
-180.35430387 2 1.43900642
-180.12948429 2 1.83085147
6
-6.15265886 2 1.51120608
4.70876577 2 0.76936375
-145.31681550 2 0.76874061
-238.21930857 2 0.99080928
219.67347903 2 0.80457655
164.85986038 2 1.07164892
Be GEN 2 2
6
2.00000000 1 1.20639978
-5.40210132 2 1.18425537
1.72285109 2 2.81826911
2.83477794 2 2.37513515
-1.83477794 2 2.82920954
2.41279956 3 1.18219335
6
-1045.56923435 2 2.59240549
1047.78889524 2 1.41686040
-1899.02207714 2 1.48536195
1398.02036098 2 1.70076266
-696.17508584 2 2.03898393
1198.17691383 2 2.57766021
6
630.77503458 2 1.84421403
-632.64959849 2 1.13419132
441.30858401 2 1.13393716
435.76647651 2 1.22419150
-353.48689426 2 1.39760436
-522.59133089 2 1.88595068
B GEN 2 2
6
3.00000000 1 2.72292969
-11.77602579 2 2.41356794
5.22133296 2 4.60628004
0.40709712 2 3.81569642
0.59290288 2 4.75281449
8.16878906 3 2.42655010
6
-259.65579181 2 2.54943794
264.77623108 2 4.54559309
79.19161122 2 2.15270531
-59.67150303 2 2.71820746
4276.39654293 2 3.54458188
-4294.91608677 2 3.65732479
6
236.40878048 2 3.85965228
-239.02058908 2 2.15130911
4065.68265375 2 2.50786619
-4354.92616892 2 2.58144728
782.08428825 2 3.14947869
-491.84514677 2 3.69136935
C GEN 2 2
6
4.00000000 1 6.85924392
-68.83281650 2 7.67473342
58.31001518 2 8.89832626
-5.23010100 2 4.63334409
6.23010100 2 5.40036758
27.43697568 3 6.78357071
6
15927.37261280 2 7.83879438
-15918.16480090 2 5.19308059
2266.75441213 2 7.53204263
199.75030501 2 9.76960112
15915.92435302 2 5.19521204
-18381.42723477 2 7.82847044
6
-153360.42295057 2 4.77965478
153356.81223147 2 7.75552602
-369415.66050006 2 7.39994991
152547.92039307 2 4.77641318
-50035.07991665 2 8.01352516
266903.80850142 2 7.30461659
N GEN 2 2
6
5.00000000 1 11.01983025
-745.67280403 2 7.70260962
729.30210222 2 7.83791198
-3.61639106 2 8.41784728
4.61639106 2 12.53426384
55.09915126 3 6.76845507
6
190.73305357 2 10.95092720
-176.25003778 2 7.48977970
138618.50426238 2 6.17989888
-156031.83911197 2 6.21713643
33624.66842989 2 6.84042808
-16210.33273520 2 7.23938652
6
-6963.78021671 2 6.00000000
6959.42174113 2 6.82157159
-1881.92821431 2 8.95497565
13576.39988827 2 6.21477468
-14307.35309373 2 6.69426410
2613.87687182 2 8.63240466
O GEN 2 2
6
6.00000000 1 8.86965578
-28.03502457 2 6.05347085
11.15565054 2 5.51487970
180.73182495 2 10.77996678
-179.73182495 2 10.23800841
53.21793471 3 7.90307811
6
-9301.89903913 2 7.28355994
9316.57793048 2 6.06026884
59864.04331135 2 10.82203807
-5153.55178109 2 5.75221581
-94673.29831259 2 10.51025188
39963.80850689 2 9.71187643
6
1682.75815189 2 6.93414347
-1694.05800561 2 5.70161443
848.47217112 2 5.90927487
-8787.11179775 2 8.69956320
7632.94108771 2 8.89513889
306.69604455 2 4.97067782
F GEN 2 2
6
7.00000000 1 16.52363418
-6.34751135 2 13.25777643
-15.15415075 2 18.76649923
-34.29784879 2 10.97564997
35.29784879 2 21.10568925
115.66543928 3 13.45706123
6
3851.10542697 2 18.85020393
-3832.40250429 2 12.48878559
-237433.87385812 2 13.23599298
4380.91891820 2 11.79852686
240164.95590264 2 13.28196243
-7110.99868861 2 17.38283172
6
-154.12048513 2 8.59949907
138.11297468 2 9.44224375
90.42851925 2 8.92886754
24.83173716 2 10.18592724
-424.59591732 2 14.47166344
310.33244840 2 16.45175456
Ne GEN 2 2
6
8.00000000 1 21.65168713
1792.30188007 2 14.45374325
-1826.14661180 2 14.11313946
24.26469360 2 14.10779016
-23.26469360 2 20.42281751
173.21349705 3 11.94458523
6
-3233.03788910 2 12.39056574
3263.09949012 2 20.60119535
1065.47298248 2 11.30677784
846.05067282 2 12.27737462
-34052.05079344 2 17.82669542
32141.52790433 2 17.34318949
6
64989.42116117 2 20.31242587
-65003.08394100 2 20.05277414
-486.55828399 2 12.87396775
2895.04182579 2 15.84533388
-261.91821074 2 19.42277681
-2145.56672184 2 23.82700477
K GEN 18 2
6
1.00000000 1 0.68724959
7665.13435390 2 0.62381187
-7668.26785841 2 0.59278246
-3877.60874288 2 0.63961163
3878.60874288 2 0.57860350
0.68724959 3 0.50008691
6
477943.00813868 2 0.60446875
-477941.36080643 2 0.55281419
-533027.54468668 2 0.57763214
644866.44840953 2 0.56624742
-347063.87255621 2 0.60823749
235225.96911606 2 0.54903924
6
5177368.01138896 2 0.56835236
-5177366.94506877 2 0.57395949
479730.23987439 2 0.65183506
1027151.48932830 2 0.60393420
-737636.25038898 2 0.55451546
-769244.47868615 2 0.64345811
Ca GEN 18 2
6
2.00000000 1 1.02097432
-10036.20006734 2 0.76570985
10030.67757963 2 0.83608195
-8136.00883920 2 0.84362927
8137.00883920 2 0.75729596
2.04194863 3 0.94514267
6
-34706.02643508 2 0.85912364
34710.12533681 2 0.50000000
860.68953329 2 0.79227941
33806.87817612 2 0.85997136
-34747.30927870 2 0.50004940
80.74228959 2 1.01833438
6
514.89542915 2 0.50045897
-511.93073005 2 0.57886998
-1374495660.24999190 2 0.50000000
687246875.87136328 2 0.50000000
595.96081232 2 0.56402502
687248189.41960287 2 0.50000000
Sc GEN 18 2
6
3.00000000 1 8.57059896
39.59298139 2 7.59719947
-67.37349200 2 5.06179469
3.54689568 2 11.85222547
-2.54689568 2 0.70815643
25.71179688 3 5.04858060
6
414.99811890 2 5.58945823
-389.30527335 2 5.93611719
8.74915776 2 0.56803113
-23.92388226 2 0.60868170
42.12589000 2 0.76957270
-25.95178014 2 1.21300456
6
87.05758924 2 1.12946939
-62.19670511 2 8.56362761
66.37833241 2 7.27494713
16.41391965 2 0.74327556
43.70031508 2 2.03252459
-125.49197853 2 1.19227023
Ti GEN 18 2
6
4.00000000 1 4.77516915
28.34758957 2 10.86929502
-63.21363466 2 5.37319310
5.17935660 2 6.86168513
-4.17935660 2 0.95669336
19.10067660 3 3.52162434
6
211.66189616 2 7.01854391
-179.82099411 2 1.03880358
-185.28466640 2 8.02474194
43.44334388 2 1.22490803
-44.06205312 2 0.73917909
186.90335758 2 0.89595855
6
49.26886952 2 4.65596397
-18.32131307 2 12.03001514
-5.50633295 2 2.16547114
-342.25486254 2 0.92182600
304.90681508 2 0.90099079
43.85505055 2 0.99684289
V GEN 18 2
6
5.00000000 1 7.54069430
35.58763613 2 13.63949328
-78.03044429 2 6.35551182
6.53716910 2 2.59423528
-5.53716910 2 1.16176108
37.70347150 3 6.00940761
6
194.57815114 2 8.18606241
-156.25972501 2 0.95585889
-162.29334861 2 9.81441300
-7.74379387 2 0.70017858
244.84040986 2 0.97854682
-73.80312462 2 1.14925292
6
58.91069981 2 5.48333809
-21.55840127 2 14.40777862
-10.12891199 2 2.12080402
2.52953175 2 0.69388688
109.28174657 2 1.01378564
-100.68144081 2 1.02780261
Cr GEN 18 2
6
6.00000000 1 5.86829616
-3.09900314 2 0.98487638
-44.94655388 2 6.96616660
135.46731129 2 13.59887742
-134.46731129 2 11.34882544
35.20977696 3 8.91110617
6
-526.12421414 2 1.73784849
568.24328209 2 32.55674074
-4019.88240027 2 29.55364033
495.64908693 2 1.64707294
3445.48735974 2 29.05037955
79.74580069 2 3.85284016
6
31.31844062 2 19.50625909
10.30743573 2 0.86978393
-81.88780266 2 15.20370471
461.22634080 2 10.28610919
1.00599253 2 29.84121604
-379.34381792 2 10.93761710
Mn GEN 18 2
6
7.00000000 1 15.05016398
76.91199595 2 15.84783194
-135.08366030 2 9.80426007
5.12036990 2 21.62193241
-4.12036990 2 1.26331891
105.35114786 3 9.24698903
6
4.45077705 2 37.07900996
46.93892122 2 10.09409180
-59.63952162 2 18.98557107
47.25376130 2 10.16267391
2270.38024432 2 0.79460121
-2256.99438460 2 0.79345224
6
43.65884288 2 39.18960573
6.58957965 2 5.88646925
273.41973132 2 12.35978155
-27.85882166 2 45.92825074
-255.64090683 2 15.10051906
11.08093098 2 0.96083847
Fe GEN 18 2
6
8.00000000 1 20.13246747
61.79343671 2 20.09868712
-128.55600523 2 10.70685691
4.84472314 2 28.79726611
-3.84472314 2 1.31374323
161.05973977 3 11.74858936
6
-20.21006220 2 30.42214774
78.68908034 2 10.18491881
-104.38370168 2 6.69228251
11879.61125830 2 2.98725076
4067.63536025 2 2.63900793
-15841.86182474 2 2.88538957
6
52.35701571 2 38.26448010
4.85142656 2 5.90250183
2169.08154283 2 14.09502191
-40.04038813 2 42.65213493
-2140.34005623 2 14.44188153
12.29991314 2 1.06050818
Co GEN 18 2
6
9.00000000 1 18.31609159
47.84627034 2 26.91264651
-123.98809879 2 11.91957078
5.09540361 2 38.50128360
-4.09540361 2 1.45636943
164.84482431 3 13.41744556
6
-22.55314559 2 34.07535172
88.75521276 2 10.45260699
-158.32924566 2 5.91087540
-53402.80058080 2 3.13684604
49767.17959800 2 3.16692544
3794.95155282 2 2.81533596
6
61.92019742 2 38.11279103
2.85881103 2 5.82898971
-387.27158530 2 15.59733227
-64.65478412 2 38.57519906
439.30094674 2 13.98109833
13.62664636 2 1.17046441
Ni GEN 18 2
6
10.00000000 1 19.84291404
-195.32353012 2 16.02128656
108.98533897 2 26.59513762
6.08469364 2 39.39261550
-5.08469364 2 1.73812596
198.42914037 3 16.63287860
6
636.14358475 2 21.00974643
-561.54325704 2 22.88188409
-146.65571659 2 11.08963477
1590.91833845 2 2.66405882
203.15470938 2 6.84512029
-1646.41568069 2 2.74451213
6
67.70992628 2 28.31556957
5.37743585 2 4.16521410
374.49405320 2 17.37825451
-389.83846114 2 21.96153313
1.91671522 2 49.74424984
14.42906054 2 1.27579002
Cu GEN 18 2
6
11.00000000 1 35.47715926
-18105.91023962 2 21.73013363
18011.23386368 2 21.83870561
6.01228206 2 18.42008793
-5.01228206 2 1.78198604
390.24875182 3 20.58922180
6
-51.41016015 2 31.92243640
131.47547623 2 14.07215286
-100490.54220540 2 4.21909683
20675.75763691 2 3.56801887
263590.56712535 2 4.06536588
-183774.78117039 2 3.92650866
6
68.62159615 2 31.47726702
10.70810140 2 4.95987737
233.01753836 2 17.95562228
-258.78181256 2 26.97191776
12.01106739 2 46.85069031
14.75422657 2 1.35614623
Zn GEN 18 2
6
12.00000000 1 26.60492300
-196.98442222 2 17.93401272
89.18558790 2 36.25784521
6.19159911 2 49.96784160
-5.19159911 2 1.99109193
319.25907600 3 19.77027094
6
-177.37971474 2 32.01501166
269.42130045 2 23.08836163
60361.29701582 2 4.67975974
1343973.13568915 2 5.29114502
-619902.07009680 2 5.11539109
-784431.36064381 2 5.38368747
6
46.22045015 2 19.08371294
43.98275320 2 50.00000000
103.59052598 2 16.88459979
-129.86700605 2 37.83300205
11.83058445 2 5.11918008
15.44716451 2 1.45112568
Ga GEN 28 2
6
3.00000000 1 1.29464779
1852.96920182 2 1.20541500
-1856.15440251 2 1.17879070
-513.51787928 2 1.21964580
514.51787928 2 1.12868888
3.88394338 3 1.06946118
6
-10.41248284 2 0.75266853
13.44253658 2 0.82344143
-163070.82529640 2 1.96346903
118782.06261627 2 1.90761481
72439.51450979 2 2.00432013
-28149.75180125 2 1.83309310
6
-55.43707314 2 0.98715132
55.68679311 2 1.18143237
95.35935510 2 1.24163917
-111.55606197 2 1.48647971
6.22134153 2 1.87957113
10.97737885 2 2.24689865
Ge GEN 28 2
6
4.00000000 1 0.64699203
1042.65966555 2 1.17600365
-1045.50742663 2 1.40672708
-522.21837337 2 1.06148136
523.21837337 2 1.52689039
2.58796812 3 0.70634661
6
298.52031462 2 1.37488700
-295.91758286 2 3.05395101
-65778.83466330 2 1.99750874
253302.61962618 2 2.10159773
25864.29161720 2 2.35028323
-213387.07659768 2 2.16152517
6
-1416.87913796 2 1.43279054
1416.49405157 2 1.27947333
-4677.12774504 2 1.39756889
6758.57740664 2 1.50728327
-2630.12555402 2 1.70834188
549.67778384 2 1.92912262
As GEN 28 2
6
5.00000000 1 1.90897798
-8.55267316 2 1.59326524
3.44617934 2 1.10844459
-8.94709126 2 1.02625257
9.94709126 2 1.90897549
9.54488990 3 1.18318262
6
-299.57003383 2 1.31601774
303.89084920 2 0.88992491
34018.91875930 2 0.82417957
-44808.38727678 2 0.87058735
19528.43031171 2 0.91644709
-8737.95845690 2 0.77833472
6
46094.50987530 2 1.90902784
-46093.10097169 2 1.56895782
-1934.82978262 2 1.41134047
-240427.05172601 2 1.84187044
36043.17172862 2 1.53235052
206319.71069040 2 1.81590910
Se GEN 28 2
6
6.00000000 1 1.73885845
-4868.76631948 2 3.10952817
4860.07291481 2 2.76656612
247376.94576273 2 2.93723435
-247375.94576273 2 2.93039894
10.43315069 3 1.80783830
6
43.48906338 2 1.54256367
-36.07303722 2 1.99876644
-1338.16209913 2 2.22244851
88855.15492433 2 3.01653570
-93322.17292948 2 3.00370283
5806.18068397 2 2.62760372
6
101.24952978 2 1.51703915
-96.89194467 2 1.50669503
-561.81915381 2 2.17759706
1474.30831735 2 2.47900419
-87533.83638244 2 3.02701983
86622.34849171 2 3.03071493
Br GEN 28 2
6
7.00000000 1 1.29861066
-8.22129971 2 1.15959643
0.21335410 2 2.29768788
-14617.16154553 2 2.88622041
14618.16154553 2 2.88664159
9.09027461 3 1.38987227
6
1993.56030565 2 1.99554365
-1988.14839885 2 2.18330258
62338.94920254 2 2.78298975
91516.94063906 2 2.50252605
-109846.25447802 2 2.70576408
-44008.63516555 2 2.38434210
6
17.36412726 2 1.29580803
-14.67327121 2 1.60078690
-6128.76923065 2 2.16344915
12563.02678529 2 2.26961184
757.63553722 2 2.83383736
-7190.89195704 2 2.41971949
Kr GEN 28 2
6
8.00000000 1 6.82429532
2245.94610147 2 4.82301962
-2257.24927570 2 3.38163452
1889.52842356 2 3.29088128
-1888.52842356 2 4.98656184
54.59436254 3 3.01373570
6
-2003.10975854 2 6.01573226
2010.79212346 2 4.07497664
13467772.94730707 2 4.47273823
-18464141.82809087 2 4.45030979
-2607955.84552628 2 4.28291762
7604325.72641131 2 4.35368575
6
-6512.57971257 2 5.33963561
6517.54562224 2 4.41831473
55170.14413687 2 3.66247372
-35314.20447418 2 3.56293692
-27094.88743738 2 3.99199621
7239.94695795 2 5.23539786
Al GEN 10 2
6
3.00000000 1 0.90167530
-12.07740634 2 1.08338853
6.60507677 2 2.07851308
-13877404.00590185 2 2.08053590
13877405.00590186 2 2.08053570
2.70502591 3 0.92748596
6
-41.26842670 2 2.04866185
45.70193781 2 1.11866688
2946.69575922 2 1.71721106
-376.01922297 2 1.36753958
4331.41613799 2 1.93292012
-6901.09265568 2 1.86705782
6
504.79904464 2 1.88548919
-502.69536383 2 1.42616967
-769.46860271 2 1.80548694
-17.66088618 2 0.95520911
101.43853505 2 1.20112583
686.69150206 2 1.52824179
Si GEN 10 2
6
4.00000000 1 2.54461774
-2902.58084906 2 2.24978528
2895.18838752 2 2.53789008
7161.72254279 2 2.34887222
-7160.72254279 2 2.46336277
10.17847098 3 1.52421025
6
4.24352962 2 1.08064949
2.05989979 2 1.33341749
88608.14855737 2 2.39993059
-849.93508619 2 1.92845396
-1434647.87047626 2 2.35634772
1346890.65714548 2 2.35320332
6
-15264.86061936 2 1.82998100
15267.99758945 2 1.91566514
-0.49522434 2 1.35066217
2807.17037795 2 2.16756956
6912.45723497 2 1.79762600
-9718.13169060 2 2.03990309
P GEN 10 2
6
5.00000000 1 2.20104239
-14571.76154266 2 3.30954781
14561.08785293 2 3.65491917
-21023.88213100 2 3.60582863
21024.88213100 2 3.36814532
11.00521195 3 2.06883762
6
-214.99423753 2 3.00175595
224.31212541 2 1.90508764
-1320.42895216 2 2.23252373
2262.27394007 2 2.56842585
-5217.11058123 2 3.22957222
4276.26614237 2 3.32169865
6
-4655.41288683 2 1.51251059
4660.80718311 2 1.51289861
-994.25816078 2 3.31761981
-19.30793578 2 2.04639527
311.57919748 2 3.70626860
702.98798215 2 3.09154453
S GEN 10 2
6
6.00000000 1 3.76431332
518.21506704 2 2.91975646
-532.35656437 2 2.26777538
14394.84387811 2 2.49556645
-14393.84387811 2 2.51698479
22.58587994 3 2.71241239
6
-104.19902150 2 4.55895180
116.57081427 2 2.10503756
-994.81335242 2 2.63814508
2203.13414043 2 3.11140569
-1617.61176296 2 3.62963239
410.29160018 2 4.55921172
6
723.09548214 2 4.48128068
-715.46568241 2 3.35956681
9063.41201304 2 3.83857196
-16.38228027 2 1.92699416
44.06704522 2 2.30670170
-9090.09577098 2 3.92706305
Cl GEN 10 2
6
7.00000000 1 4.77392870
719885.76609499 2 4.74019033
-719903.82223984 2 4.74189768
-37102.89380181 2 4.67979490
37103.89380181 2 4.71510215
33.41750090 3 3.29732864
6
959.05010082 2 5.01134618
-943.54843009 2 3.64529189
-6456.16063099 2 4.20510279
637.70704529 2 2.74283267
-1479.66774202 2 3.00605599
7299.12201388 2 3.90198120
6
-121.63220275 2 3.86324469
131.70125226 2 3.08695111
5447.27282828 2 5.92092153
-52.94814165 2 2.63467524
559.83762330 2 5.08437179
-5953.16139883 2 5.86183616
Ar GEN 10 2
6
8.00000000 1 5.17746158
-76.72264736 2 5.90884243
56.16280755 2 3.53735685
-660.63282107 2 4.53072721
661.63282107 2 4.90879705
41.41969264 3 3.95156133
6
496.48392385 2 3.21092458
-479.29969508 2 3.39224537
-12086.26924659 2 4.28061928
37151.97923364 2 4.62803105
496310.90908097 2 5.10487541
-521375.61810527 2 5.08995306
6
-1901.02320099 2 5.53714820
1911.87432982 2 4.52372637
-127.53875733 2 2.45115265
198.78501467 2 2.62001527
-976.26297293 2 3.97593759
906.01814260 2 6.12659776
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