ATOLD 2006SR file (= ATOMS OLD) created: DAY 1908  7  1 RUN   1
    Note: for proper reuse of old atomic parameters:
    select wanted header record (ATOMS 2006SR), and
    copy it with following records up to (incl.) END
    to the ATOMS file
 
ATOMS 2006src1371
ATOM  NI1      0.89080   0.37883   0.95451
ATOM  S1       0.99468   0.32330   1.23084
ATOM  S2       1.27013   0.34145   0.67166
ATOM  S3       0.59913   0.21937   1.12940
ATOM  O3       1.20879   0.23951   0.93484
ATOM  O1       1.04566   0.38497   0.96226
ATOM  O2       1.05254   0.24328   0.92457
ATOM  N2       0.74228   0.52329   0.99184
ATOM  N1       0.81493   0.40210   1.11558
ATOM  N3       0.96713   0.40720   0.80827
ATOM  N5       1.10586   0.28823   0.94024
ATOM  C6       0.79596   0.36553   1.41893
ATOM  H6       0.84602   0.36925   1.44361
ATOM  C5       0.84179   0.34314   1.31530
ATOM  N4       0.78280   0.32922   0.93314
ATOM  C15      0.86725   0.50454   0.80883
ATOM  H15      0.81351   0.49093   0.79201
ATOM  H15      0.90488   0.53639   0.75828
ATOM  C18      1.05374   0.35910   0.54784
ATOM  H18      0.98222   0.35426   0.56482
ATOM  C12      0.69366   0.50113   1.16508
ATOM  H12      0.67776   0.53057   1.23048
ATOM  H12      0.62476   0.48985   1.17644
ATOM  C21      1.26371   0.37586   0.49503
ATOM  H21      1.33383   0.38307   0.47747
ATOM  C10      0.76456   0.34089   1.27790
ATOM  C17      1.09915   0.34595   0.61655
ATOM  C29      0.81600   0.22272   0.92974
ATOM  H29      0.82016   0.20686   0.99100
ATOM  H29      0.89944   0.18019   0.87194
ATOM  C14      0.79079   0.57514   0.91327
ATOM  H14      0.84268   0.59483   0.92658
ATOM  H14      0.72088   0.63687   0.91634
ATOM  C9       0.64465   0.35971   1.34803
ATOM  H9       0.59235   0.35880   1.32456
ATOM  C23      1.39818   0.20561   0.62976
ATOM  C22      1.20734   0.35296   0.58846
ATOM  C27      0.64012   0.51310   0.98951
ATOM  H27      0.63789   0.52846   0.92749
ATOM  H27      0.55998   0.56266   1.04701
ATOM  C3       1.23344   0.17474   1.15432
ATOM  H3       1.29625   0.10418   1.13810
ATOM  H3       1.24497   0.21650   1.19262
ATOM  H3       1.24123   0.19606   1.09238
ATOM  C19      1.11250   0.37906   0.45562
ATOM  H19      1.08091   0.38670   0.41080
ATOM  C4       1.10305   0.18664   1.21758
ATOM  C30      0.72704   0.19414   0.92133
ATOM  C26      1.34519   0.13306   0.64933
ATOM  H26      1.30253   0.14060   0.61096
ATOM  H26      1.28693   0.14907   0.72076
ATOM  H26      1.41263   0.06365   0.62866
ATOM  C11      0.80676   0.31803   1.16583
ATOM  H11      0.88881   0.25659   1.13152
ATOM  H11      0.74857   0.30360   1.15701
ATOM  C8       0.60152   0.37970   1.45160
ATOM  H8       0.52143   0.39117   1.49727
ATOM  C13      0.70345   0.57302   1.09517
ATOM  H13      0.62266   0.63535   1.12216
ATOM  H13      0.76457   0.59143   1.09164
ATOM  C25      1.45783   0.20131   0.69491
ATOM  H25      1.52575   0.13297   0.67844
ATOM  H25      1.39600   0.21990   0.76565
ATOM  H25      1.48963   0.24832   0.68203
ATOM  C16      1.03178   0.32375   0.71633
ATOM  H16      0.96984   0.30974   0.71425
ATOM  H16      1.09224   0.26206   0.72332
ATOM  C35      0.62956   0.19119   1.00508
ATOM  C24      1.49258   0.17938   0.51792
ATOM  H24      1.52493   0.22601   0.50600
ATOM  H24      1.45227   0.18500   0.47793
ATOM  H24      1.56053   0.11047   0.49879
ATOM  C2       1.08539   0.11774   1.16020
ATOM  H2       1.14799   0.04761   1.14635
ATOM  H2       1.09385   0.13618   1.09704
ATOM  H2       1.00312   0.12571   1.20079
ATOM  C31      0.74157   0.17161   0.82505
ATOM  H31      0.80669   0.17298   0.76827
ATOM  C36      0.68129   0.09151   1.14892
ATOM  C20      1.21667   0.38782   0.42899
ATOM  H20      1.25562   0.40178   0.36656
ATOM  C7       0.67756   0.38255   1.48683
ATOM  H7       0.64907   0.39597   1.55659
ATOM  C1       1.08225   0.16475   1.32063
ATOM  H1       0.99999   0.17208   1.35880
ATOM  H1       1.08884   0.21226   1.35702
ATOM  H1       1.14470   0.09599   1.31156
ATOM  C34      0.54664   0.16929   0.98923
ATOM  H34      0.47844   0.17047   1.04496
ATOM  C33      0.56600   0.14619   0.89186
ATOM  H33      0.51272   0.12992   0.88193
ATOM  C28      0.65791   0.40686   0.99380
ATOM  H28      0.62962   0.40094   1.06396
ATOM  H28      0.60569   0.39726   0.97164
ATOM  C32      0.66233   0.14752   0.81205
ATOM  H32      0.67556   0.13177   0.74662
ATOM  C37      0.81995   0.04261   1.08353
ATOM  H37      0.84929   0.08330   1.10147
ATOM  H37      0.84084   0.03780   1.01322
ATOM  H37      0.85935  -0.02487   1.09365
ATOM  C38      0.63467   0.02175   1.13106
ATOM  H38      0.65371   0.01067   1.06121
ATOM  H38      0.54532   0.05348   1.17506
ATOM  H38      0.67562  -0.04284   1.14566
ATOM  C39      0.63961   0.11655   1.26247
ATOM  H39      0.71034   0.10462   1.27029
ATOM  H39      0.60705   0.07354   1.29578
ATOM  H39      0.57529   0.18721   1.29260
ATOM  O4       0.38763   0.63826   0.27413
ATOM  N6       0.34426   0.59018   0.25597
ATOM  O6       0.41472   0.49700   0.20675
ATOM  O5       0.22815   0.63602   0.28280
ATOM  O7       0.09898   0.81401   0.42001
ATOM  H7       0.02197   0.84810   0.45257
ATOM  C40      0.14404   0.85888   0.44129
ATOM  H60      0.07897   0.92751   0.48024
ATOM  H60      0.20704   0.86119   0.37967
ATOM  H60      0.18169   0.82333   0.48077
ATOM  C42      1.70704  -0.02636   0.59440
ATOM  H42      1.74005  -0.01828   0.63732
ATOM  H42      1.63922   0.03887   0.60023
ATOM  C41      1.68036  -0.09666   0.60571
ATOM  H41      1.60352  -0.07492   0.60409
ATOM  H41      1.66998  -0.11246   0.67011
ATOM  H41      1.74708  -0.15661   0.55160
ATOM  C65      1.89841  -0.09593   0.40535
ATOM  H65      1.93573  -0.16286   0.36272
ATOM  H65      1.95861  -0.10014   0.42539
ATOM  C54      1.89650  -0.03200   0.34337
ATOM  H54      1.85921  -0.04032   0.30511
ATOM  H54      1.98097  -0.04711   0.29730
ATOM  H54      1.84795   0.03742   0.38311
ATOM  O8       1.81308  -0.08788   0.47919
END
 
Next file appended by program DDMAIN     DAY 1908  7  1 RUN   1
 
ATOMS 2006SR < DDMAIN dd  80701 RUN   1 CY=  0  R2= 0.296  SC=  3.251610
REMARK DDMAIN, input atoms, start CYCLE 1
ATOM  NI1       0.89080  0.37883  0.95451  1.0000  2.6959
ATOM  S1        0.99468  0.32330  1.23084  1.0000  2.6959
ATOM  S2        1.27013  0.34145  0.67166  1.0000  2.6959
ATOM  S3        0.59913  0.21937  1.12940  1.0000  2.6959
ATOM  O3        1.20879  0.23951  0.93484  1.0000  2.6959
ATOM  O1        1.04566  0.38497  0.96226  1.0000  2.6959
ATOM  O2        1.05254  0.24328  0.92457  1.0000  2.6959
ATOM  N2        0.74228  0.52329  0.99184  1.0000  2.6959
ATOM  N1        0.81493  0.40210  1.11558  1.0000  2.6959
ATOM  N3        0.96713  0.40720  0.80827  1.0000  2.6959
ATOM  N5        1.10586  0.28823  0.94024  1.0000  2.6959
ATOM  C6        0.79596  0.36553  1.41893  1.0000  2.6959
ATOM  H6        0.84602  0.36925  1.44361  1.0000  2.6959
ATOM  C5        0.84179  0.34314  1.31530  1.0000  2.6959
ATOM  N4        0.78280  0.32922  0.93314  1.0000  2.6959
ATOM  C15       0.86725  0.50454  0.80883  1.0000  2.6959
ATOM  H15       0.81351  0.49093  0.79201  1.0000  2.6959
ATOM  H15       0.90488  0.53639  0.75828  1.0000  2.6959
ATOM  C18       1.05374  0.35910  0.54784  1.0000  2.6959
ATOM  H18       0.98222  0.35426  0.56482  1.0000  2.6959
ATOM  C12       0.69366  0.50113  1.16508  1.0000  2.6959
ATOM  H12       0.67776  0.53057  1.23048  1.0000  2.6959
ATOM  H12       0.62476  0.48985  1.17644  1.0000  2.6959
ATOM  C21       1.26371  0.37586  0.49503  1.0000  2.6959
ATOM  H21       1.33383  0.38307  0.47747  1.0000  2.6959
ATOM  C10       0.76456  0.34089  1.27790  1.0000  2.6959
ATOM  C17       1.09915  0.34595  0.61655  1.0000  2.6959
ATOM  C29       0.81600  0.22272  0.92974  1.0000  2.6959
ATOM  H29       0.82016  0.20686  0.99100  1.0000  2.6959
ATOM  H29       0.89944  0.18019  0.87194  1.0000  2.6959
ATOM  C14       0.79079  0.57514  0.91327  1.0000  2.6959
ATOM  H14       0.72088  0.63687  0.91634  1.0000  2.6959
ATOM  C9        0.64465  0.35971  1.34803  1.0000  2.6959
ATOM  C23       1.39818  0.20561  0.62976  1.0000  2.6959
ATOM  C22       1.20734  0.35296  0.58846  1.0000  2.6959
ATOM  C27       0.64012  0.51310  0.98951  1.0000  2.6959
ATOM  H27       0.63789  0.52846  0.92749  1.0000  2.6959
ATOM  H27       0.55998  0.56266  1.04701  1.0000  2.6959
ATOM  C3        1.23344  0.17474  1.15432  1.0000  2.6959
ATOM  H3        1.29625  0.10418  1.13810  1.0000  2.6959
ATOM  H3        1.24497  0.21650  1.19262  1.0000  2.6959
ATOM  H3        1.24123  0.19606  1.09238  1.0000  2.6959
ATOM  C19       1.11250  0.37906  0.45562  1.0000  2.6959
ATOM  H19       1.08091  0.38670  0.41080  1.0000  2.6959
ATOM  C4        1.10305  0.18664  1.21758  1.0000  2.6959
ATOM  C30       0.72704  0.19414  0.92133  1.0000  2.6959
ATOM  C26       1.34519  0.13306  0.64933  1.0000  2.6959
ATOM  H26       1.30253  0.14060  0.61096  1.0000  2.6959
ATOM  H26       1.28693  0.14907  0.72076  1.0000  2.6959
ATOM  H26       1.41263  0.06365  0.62866  1.0000  2.6959
ATOM  C11       0.80676  0.31803  1.16583  1.0000  2.6959
ATOM  H11       0.88881  0.25659  1.13152  1.0000  2.6959
ATOM  C8        0.60152  0.37970  1.45160  1.0000  2.6959
ATOM  H8        0.52143  0.39117  1.49727  1.0000  2.6959
ATOM  C13       0.70345  0.57302  1.09517  1.0000  2.6959
ATOM  H13       0.62266  0.63535  1.12216  1.0000  2.6959
ATOM  H13       0.76457  0.59143  1.09164  1.0000  2.6959
ATOM  C25       1.45783  0.20131  0.69491  1.0000  2.6959
ATOM  H25       1.52575  0.13297  0.67844  1.0000  2.6959
ATOM  H25       1.39600  0.21990  0.76565  1.0000  2.6959
ATOM  H25       1.48963  0.24832  0.68203  1.0000  2.6959
ATOM  C16       1.03178  0.32375  0.71633  1.0000  2.6959
ATOM  H16       0.96984  0.30974  0.71425  1.0000  2.6959
ATOM  H16       1.09224  0.26206  0.72332  1.0000  2.6959
ATOM  C35       0.62956  0.19119  1.00508  1.0000  2.6959
ATOM  C24       1.49258  0.17938  0.51792  1.0000  2.6959
ATOM  H24       1.52493  0.22601  0.50600  1.0000  2.6959
ATOM  H24       1.45227  0.18500  0.47793  1.0000  2.6959
ATOM  H24       1.56053  0.11047  0.49879  1.0000  2.6959
ATOM  C2        1.08539  0.11774  1.16020  1.0000  2.6959
ATOM  H2        1.14799  0.04761  1.14635  1.0000  2.6959
ATOM  H2        1.09385  0.13618  1.09704  1.0000  2.6959
ATOM  H2        1.00312  0.12571  1.20079  1.0000  2.6959
ATOM  C31       0.74157  0.17161  0.82505  1.0000  2.6959
ATOM  H31       0.80669  0.17298  0.76827  1.0000  2.6959
ATOM  C36       0.68129  0.09151  1.14892  1.0000  2.6959
ATOM  C20       1.21667  0.38782  0.42899  1.0000  2.6959
ATOM  H20       1.25562  0.40178  0.36656  1.0000  2.6959
ATOM  C7        0.67756  0.38255  1.48683  1.0000  2.6959
ATOM  H7        0.64907  0.39597  1.55659  1.0000  2.6959
ATOM  C1        1.08225  0.16475  1.32063  1.0000  2.6959
ATOM  H1        0.99999  0.17208  1.35880  1.0000  2.6959
ATOM  H1        1.08884  0.21226  1.35702  1.0000  2.6959
ATOM  C34       0.54664  0.16929  0.98923  1.0000  2.6959
ATOM  H34       0.47844  0.17047  1.04496  1.0000  2.6959
ATOM  C33       0.56600  0.14619  0.89186  1.0000  2.6959
ATOM  H33       0.51272  0.12992  0.88193  1.0000  2.6959
ATOM  C28       0.65791  0.40686  0.99380  1.0000  2.6959
ATOM  H28       0.62962  0.40094  1.06396  1.0000  2.6959
ATOM  H28       0.60569  0.39726  0.97164  1.0000  2.6959
ATOM  C32       0.66233  0.14752  0.81205  1.0000  2.6959
ATOM  H32       0.67556  0.13177  0.74662  1.0000  2.6959
ATOM  C37       0.81995  0.04261  1.08353  1.0000  2.6959
ATOM  H37       0.84929  0.08330  1.10147  1.0000  2.6959
ATOM  H37       0.84084  0.03780  1.01322  1.0000  2.6959
ATOM  C38       0.63467  0.02175  1.13106  1.0000  2.6959
ATOM  H38       0.65371  0.01067  1.06121  1.0000  2.6959
ATOM  H38       0.54532  0.05348  1.17506  1.0000  2.6959
ATOM  H38       0.67562 -0.04284  1.14566  1.0000  2.6959
ATOM  C39       0.63961  0.11655  1.26247  1.0000  2.6959
ATOM  H39       0.71034  0.10462  1.27029  1.0000  2.6959
ATOM  H39       0.60705  0.07354  1.29578  1.0000  2.6959
ATOM  H39       0.57529  0.18721  1.29260  1.0000  2.6959
ATOM  O4        0.38763  0.63826  0.27413  1.0000  2.6959
ATOM  N6        0.34426  0.59018  0.25597  1.0000  2.6959
ATOM  O6        0.41472  0.49700  0.20675  1.0000  2.6959
ATOM  O5        0.22815  0.63602  0.28280  1.0000  2.6959
ATOM  O7        0.09898  0.81401  0.42001  1.0000  2.6959
ATOM  H7        0.02197  0.84810  0.45257  1.0000  2.6959
ATOM  C40       0.14404  0.85888  0.44129  1.0000  2.6959
ATOM  H60       0.18169  0.82333  0.48077  1.0000  2.6959
ATOM  C42       1.70704 -0.02636  0.59440  1.0000  2.6959
ATOM  H42       1.74005 -0.01828  0.63732  1.0000  2.6959
ATOM  H42       1.63922  0.03887  0.60023  1.0000  2.6959
ATOM  C41       1.68036 -0.09666  0.60571  1.0000  2.6959
ATOM  H41       1.60352 -0.07492  0.60409  1.0000  2.6959
ATOM  H41       1.74708 -0.15661  0.55160  1.0000  2.6959
ATOM  C65       1.89841 -0.09593  0.40535  1.0000  2.6959
ATOM  H65       1.93573 -0.16286  0.36272  1.0000  2.6959
ATOM  H65       1.95861 -0.10014  0.42539  1.0000  2.6959
ATOM  C54       1.89650 -0.03200  0.34337  1.0000  2.6959
ATOM  H54       1.85921 -0.04032  0.30511  1.0000  2.6959
ATOM  H54       1.98097 -0.04711  0.29730  1.0000  2.6959
ATOM  H54       1.84795  0.03742  0.38311  1.0000  2.6959
ATOM  O8        1.81308 -0.08788  0.47919  1.0000  2.6959
END
FINISH
