sample.data
8.2506 16.7744 5.9765 90.000 95.597 90.000
0.0 1. 0. 0. 0.0 0. 1. 0. 0.0 0. 0. 1.
1 0.0 -1. 0. 0. 0.500000000 0. 1. 0. 0.0 0. 0.-1.
S1 0.983159 0.091433 0.936471
0.010160 0.002800 0.023869 0.000123-0.000744 0.000240
O1 0.992845 0.086854 0.695805
0.017459 0.005113 0.020132-0.001320-0.003210 0.001112
O2 0.849673 0.135392 1.020013
0.009784 0.003329 0.041171 0.001302 0.000354-0.000085
C11 0.975592-0.007388 1.038074
0.011013 0.002185 0.024172-0.000465-0.001586-0.001021
C12 1.036105-0.068969 0.913909
0.012748 0.003616 0.035428 0.000216 0.003797-0.002808
C13 1.016084-0.147320 0.986885
0.015292 0.003378 0.057006 0.001335-0.002146-0.004612
C14 0.940184-0.162772 1.179153
0.016043 0.003164 0.047472-0.000795-0.004280 0.001481
C15 0.880809-0.100545 1.302370
0.021549 0.003758 0.033641-0.002361-0.000144 0.001302
C16 0.899817-0.022470 1.229437
0.017508 0.002894 0.026182-0.000836 0.001763-0.001704
C21 1.168566 0.134437 1.058810
0.009205 0.002252 0.020922-0.000230 0.000260 0.000552
C22 1.172617 0.172986 1.261927
0.010161 0.002936 0.021255-0.000411 0.004279 0.000000
C23 1.312716 0.214455 1.340353
0.011937 0.002841 0.022524-0.000886 0.004540-0.001205
C24 1.445744 0.217011 1.214863
0.008993 0.002374 0.020190 0.000086 0.001868 0.000318
C25 1.440118 0.174307 1.016004
0.010349 0.004204 0.023370-0.000579 0.005920-0.001919
C26 1.300449 0.133869 0.933992
0.011091 0.003563 0.023005 0.000010 0.003233-0.002667
C30 1.601225 0.264906 1.292747
0.009514 0.002897 0.024456-0.000538 0.000792-0.000165
C31 1.560741 0.348366 1.365167
0.009207 0.002617 0.027574-0.000795 0.000998 0.001281
C32 1.472643 0.398331 1.212119
0.016045 0.003101 0.042183-0.000825-0.005708 0.002383
C33 1.438267 0.477172 1.267634
0.016421 0.003200 0.078102-0.000207-0.003807 0.005308
C34 1.491407 0.506380 1.478553
0.019123 0.002824 0.082018-0.001665 0.011721-0.002632
C35 1.582539 0.457154 1.635590
0.026672 0.004069 0.055318-0.002353 0.006340-0.005582
C36 1.615178 0.377776 1.578159
0.018029 0.003738 0.033688 0.000265-0.000944-0.001803
C37 1.708053 0.217633 1.467890
0.013018 0.003639 0.036464 0.001048-0.003177 0.000211
H12 1.093463-0.051076 0.789369
0.1 7
H13 1.084815-0.199622 0.923239
0.1 7
H14 0.918297-0.229640 1.240756
0.1 7
H15 0.828620-0.115919 1.471526
0.1 7
H16 0.862556 0.021751 1.312519
0.1 7
H22 1.081866 0.173389 1.359096
0.1 7
H23 1.299816 0.250845 1.465229
0.1 7
H25 1.526138 0.177506 0.934003
0.1 7
H26 1.300375 0.103153 0.801814
0.1 7
H30 1.669557 0.277707 1.123298
0.1 7
H32 1.404201 0.366411 1.067765
0.1 7
H33 1.341499 0.508617 1.109886
0.1 7
H34 1.462447 0.573775 1.557638
0.1 7
H35 1.656852 0.488706 1.814213
0.1 7
H36 1.701924 0.336839 1.712370
0.1 7
H371 1.813737 0.255439 1.519725
0.1 7
H372 1.735318 0.157616 1.423817
0.1 7
H373 1.676029 0.206873 1.614046
0.1 7
ORG2 0.5 0.5 0.5
0.01 7
ORGN
1 0.01 7
0 201
0 301 600. 600. 0. 60. 1.
303 1.0
0 401 155501 -4155501
0 501 1055501 1055501 1355501 1155501 1555501
0 502 1. 0. 2. 0. 3. 0.
502 1. 60.
502 2. 30.
0 604
2 511
2 1 23 1 23 1 1.10 1.90 0.04 0.0 0.0 0.0
0 24 41 1 23 1 0.70 1.30 0.02 0.0 0.0 0.0
1 711 0 0 0 12.0 0.0 0.0
0 0 0 1 23
1 712
0 0 0 24 41
2 812
2 1 23 1 23 1 1.10 1.90 0.04 0.0 0.0 0.0
0 24 41 1 23 1 0.70 1.30 0.02 0.0 0.0 0.0
0 -1
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