H2O-pos-1.xyz 8.34 KB
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       3
 i =        1, E =       -17.1705629399
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4743227317        2.2119518827       11.3409419924
  H        11.8467551292        1.6742807006       10.1768554175
       3
 i =        2, E =       -17.0909183389
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.5924764029        2.1950848767       11.4203237558
  H        11.7106741967        1.8499552576       10.4268554175
       3
 i =        3, E =       -17.1274193985
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.4482369359        2.2133669873       11.4616621265
  H        11.4606741967        1.9798782219       10.6015506891
       3
 i =        4, E =       -17.0937574332
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.6982369359        2.1737334024       11.5767847876
  H        11.4198139800        2.1307697166       10.8047560026
       3
 i =        5, E =       -17.1485876409
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.7821563642        2.3635027310       11.3776797418
  H        11.3780224043        1.9011505428       10.8454337567
       3
 i =        6, E =       -17.0728891866
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.0321563642        2.3428044459       11.2972367708
  H        11.2904428918        1.9829881537       10.7743888772
       3
 i =        7, E =       -17.1312811704
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.9582874729        2.5343526200       11.1646738017
  H        11.3058153038        1.7329881537       10.8147761255
       3
 i =        8, E =       -17.0055707525
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.9207611285        2.7843526200       10.9746118417
  H        11.4072946921        1.6483418095       10.9109449995
       3
 i =        9, E =       -17.1089089394
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.9582858279        2.5838862429       11.2030953006
  H        11.3473488118        1.8983418095       10.9347187512
       3
 i =       10, E =       -17.1025059018
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.9699276332        2.3483995802       11.2136883558
  H        11.4380272805        2.1483418095       10.8559349080
       3
 i =       11, E =       -17.1128269349
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.9926315944        2.1556445148       11.0624257355
  H        11.6014797282        2.1684177603       10.6059349080
       3
 i =       12, E =       -17.1548669608
  O        12.2353220000        1.3766420000       10.8698800000
  H        12.9968678537        1.9069043824       10.9126656618
  H        11.8299661906        2.3529292090       10.3559349080
       3
 i =       13, E =       -17.0737712857
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.0928866303        1.8216627543       11.0297183438
  H        11.8136905384        2.4578130397       10.1059349080
       3
 i =       14, E =       -17.0425443160
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.0198282444        1.6427948509       10.7797183438
  H        12.0542780638        2.5548762324       10.0491402893
       3
 i =       15, E =       -17.0930810779
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.0873393282        1.7575690454       10.9512839088
  H        11.8647019856        2.4233839307       10.0785305868
       3
 i =       16, E =       -17.1270239811
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1824208739        1.7605910589       11.1198682216
  H        11.6609540604        2.1733839307       10.0490593748
       3
 i =       17, E =       -17.0430494567
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.2302285914        1.5413130629       11.0883188482
  H        11.7428130253        2.1560119230        9.7990593748
       3
 i =       18, E =       -17.1147923888
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1631583265        1.6851992487       11.1048195707
  H        11.7222180532        2.2051992102        9.9946856320
       3
 i =       19, E =       -17.1347647505
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.0918810798        1.8898708559       11.1594639000
  H        11.6793556123        2.2820754874       10.2446856320
       3
 i =       20, E =       -17.0803403792
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1054244873        1.9555454696       11.2504193799
  H        11.5830780535        2.1560395571       10.2835196303
       3
 i =       21, E =       -17.1281843148
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1221790003        1.8961898032       11.2603400171
  H        11.5637907910        2.1133434743       10.3053702247
       3
 i =       22, E =       -17.1367413893
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1937474287        1.6461898032       11.3077992474
  H        11.4752653369        1.9245680148       10.4064797301
       3
 i =       23, E =       -17.1162841940
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1943642566        1.5255837838       11.3565576970
  H        11.4640642743        1.8156570137       10.4163898248
       3
 i =       24, E =       -17.1671682289
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1360287682        1.6114240815       11.3419374858
  H        11.5205356492        1.8675502081       10.3956558266
       3
 i =       25, E =       -17.1789658272
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1532433353        1.6281130429       11.3217464498
  H        11.5039563140        1.8808284007       10.3465110420
       3
 i =       26, E =       -17.1815493293
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1535616059        1.6182495677       11.3355554918
  H        11.5023491407        1.8800190460       10.3622412361
       3
 i =       27, E =       -17.1832499791
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1519788472        1.6097861330       11.3435795587
  H        11.5005777426        1.8759871209       10.3554242371
       3
 i =       28, E =       -17.1851259622
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1489462026        1.5996124325       11.3447827394
  H        11.4952699712        1.8740983282       10.3513030680
       3
 i =       29, E =       -17.1888477638
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1462676213        1.5945603861       11.3446730252
  H        11.4926394043        1.8875490857       10.3400885851
       3
 i =       30, E =       -17.1923610739
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1454342809        1.5681704207       11.3423884475
  H        11.4919075787        1.8914956200       10.3416594178
       3
 i =       31, E =       -17.1964010617
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1466243711        1.5759100355       11.3341850017
  H        11.5032973089        1.9093577891       10.3454090213
       3
 i =       32, E =       -17.1974875181
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1512060243        1.5754905689       11.3322062324
  H        11.5118929878        1.9011719164       10.3489806303
       3
 i =       33, E =       -17.1975225393
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1509977713        1.5742251610       11.3327568225
  H        11.5109348168        1.9025069451       10.3496947848
       3
 i =       34, E =       -17.1975226623
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1509282837        1.5743356843       11.3327493058
  H        11.5109172053        1.9024589399       10.3496816980
       3
 i =       35, E =       -17.1975185135
  O        12.2353220000        1.3766420000       10.8698800000
  H        13.1509282837        1.5743356843       11.3327493058
  H        11.5109172053        1.9024589399       10.3496816980