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tests/cases/cif_Fcalc_005.inp
Cl 3.10602 2.12163 6.62515
Cl 7.20462 10.20040 11.61792
C 4.43969 3.25736 6.76891
C 5.87095 9.06467 11.47416
Cl 3.85701 4.82221 7.28373
Cl 6.45363 7.49982 10.95934
Cl 5.62478 2.64299 7.90217
Cl 4.68586 9.67904 10.34090
H 4.84637 3.33697 5.90163
H 5.46427 8.98506 12.34144
Na 5.91405 5.16295 3.09402
Na 4.39659 7.15908 15.14905
O 5.66255 5.28778 14.85333
O 4.64809 7.03426 3.38975
C 6.00744 4.10761 14.83235
C 4.30320 8.21442 3.41072
N 5.87319 3.31621 13.73959
N 4.43745 9.00582 4.50348
C 5.12936 3.71064 12.55817
C 5.18128 8.61139 5.68491
C 3.79566 2.99509 12.43247
C 6.51498 9.32694 5.81060
C 3.01283 3.40122 11.19121
C 7.29781 8.92081 7.05186
C 1.66946 2.69659 11.08741
C 8.64117 9.62544 7.15566
C 8.65783 3.08302 9.86476
C 1.65280 9.23901 8.37831
C 8.19066 4.52147 9.87279
C 2.11998 7.80056 8.37029
H 7.60347 4.71311 9.13978
H 2.70717 7.60892 9.10329
H 8.92873 5.12480 9.82572
H 1.38191 7.19723 8.41735
H 7.71032 4.70499 10.69591
H 2.60031 7.61704 7.54716
H 1.37545 2.94201 9.07046
H 8.93519 9.38002 9.17262
H 7.85448 2.50471 9.80748
H 2.45616 9.81732 8.43560
H 8.96785 2.88149 11.89083
H 1.34279 9.44054 6.35224
H 1.84328 1.74902 11.06807
H 8.46736 10.57301 7.17500
H 3.54119 3.21123 10.38760
H 6.76945 9.11080 7.85547
H 2.88499 4.37023 11.21584
H 7.42565 7.95180 7.02723
H 3.25820 3.16581 13.21711
H 7.05244 9.15622 5.02597
H 3.93797 2.04372 12.40529
H 6.37267 10.27831 5.83778
H 5.68501 3.52903 11.77225
H 4.62562 8.79300 6.47082
H 4.99339 4.64397 12.62785
H 5.31724 7.67806 5.61522
N 6.56238 3.45378 15.89501
N 3.74826 8.86825 2.34807
C 7.07264 3.99418 17.08646
C 3.23799 8.32785 1.15661
C 7.54994 3.08086 18.02197
C 2.76069 9.24117 0.22111
C 6.03012 1.11966 0.95357
C 4.28052 11.20237 17.28951
C 6.15228 2.47299 1.22429
C 4.15835 9.84904 17.01878
O 6.79779 3.00454 2.31432
O 3.51285 9.31749 15.92876
C 7.16711 2.09492 3.35216
C 3.14353 10.22711 14.89091
C 7.91896 2.87089 4.38034
C 2.39168 9.45114 13.86273
O 7.05526 3.85491 4.94570
O 3.25537 8.46712 13.29737
C 7.73258 4.71616 5.86661
C 2.57805 7.60587 12.37646
C 0.82730 5.69212 5.17228
C 9.48333 6.62991 13.07080
O 7.86245 6.39463 4.22108
O 2.44819 5.92740 14.02199
C 0.84569 7.22405 3.38135
C 9.46495 5.09799 14.86172
C 7.81304 7.69688 2.23532
C 2.49759 4.62515 16.00775
O 7.40679 6.55271 1.49739
O 2.90385 5.76932 16.74568
C 6.59384 6.88450 0.37946
C 3.71679 5.43753 17.86362
C 8.32866 8.01030 17.91014
C 1.98198 4.31173 0.33294
O 5.68453 4.71869 0.66605
O 4.62610 7.60334 17.57702
C 5.62148 3.38546 0.30648
C 4.68915 8.93657 17.93659
C 7.15169 5.36209 17.37069
C 3.15895 6.95994 0.87238
H 6.82726 5.98748 16.78180
H 3.48338 6.33455 1.46127
H 9.09718 7.60497 17.48051
H 1.21346 4.71706 0.76256
H 7.63860 8.19487 17.21781
H 2.67204 4.12716 1.02526
H 5.77558 7.34550 0.69324
H 4.53505 4.97653 17.54983
H 9.21465 9.84120 18.00774
H 1.09599 2.48083 0.23534
H 8.30320 8.31126 1.66012
H 2.00744 4.01077 16.58295
H 7.02156 8.17687 2.57957
H 3.28908 4.14516 15.66350
H 1.61553 6.69779 3.04842
H 8.69511 5.62424 15.19465
H 1.18212 7.99665 3.89854
H 9.12851 4.32538 14.34453
H 1.58326 5.26093 4.71583
H 8.72738 7.06110 13.52724
H 1.21157 6.29248 5.83596
H 9.09906 6.02955 12.40711
H 8.23106 4.19642 6.52007
H 2.07958 8.12561 11.72300
H 7.02854 5.22156 6.32122
H 3.28210 7.10047 11.92185
H 8.25343 2.25297 5.06245
H 2.05720 10.06906 13.18062
H 0.85261 3.28729 3.97334
H 9.45803 9.03474 14.26973
H 6.35515 1.68135 3.71794
H 3.95549 10.64068 14.52513
H 7.74391 1.41579 2.98822
H 2.56673 10.90624 15.25486
H 6.33898 0.47501 1.56890
H 3.97166 11.84702 16.67417
H 7.85670 12.09336 17.84720
H 2.45394 0.22867 0.39587
N 3.92354 3.76322 3.52839
N 6.38710 8.55881 14.71468
N 3.45387 2.71734 3.31367
N 6.85677 9.60469 14.92940
N 2.94538 1.68064 3.10242
N 7.36525 10.64139 15.14065
H 6.12338 2.53249 13.84467
H 4.18726 9.78954 4.39840
H 6.69565 2.61202 15.81127
H 3.61499 9.71001 2.43180
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