      68
 i =     4798, time =     2399.000, E =     -3015.7750456905
  C        -2.1452316750        0.5859775263       -0.8339920099
 Cu        -1.9232455690       -0.6545653091        1.6601617128
 Cu        -0.8886104428       -4.8064446881       -0.6331735298
 Cu        -3.7860275747       -1.5268842814       -0.1366681138
 Cu        -3.9105629152        1.3159900153       -0.9835253603
 Cu        -1.4206461662       -3.5246710041       -2.6419250718
 Cu        -2.4749072312       -4.7122230034       -5.0793899012
 Cu        -3.9638452990       -0.5726841416       -5.3440287409
 Cu        -5.0879973604       -0.7822602411       -3.0459325246
 Cu        -3.7397364433       -2.6605949280       -6.8257189973
 Cu        -1.9331658825       -2.9442927341        0.2740716116
 Cu        -2.9913183914       -1.4480267379        3.6989904993
 Cu        -1.7515994765       -7.1549049029       -1.1526948646
 Cu        -3.1889022375       -4.4148417322       -0.9776971112
 Cu        -2.2096863212       -5.9259351541       -2.8590710359
 Cu        -5.7194426407       -6.7219020324        1.4266225736
 Cu        -3.9904644901       -6.5199121374        0.0654092459
 Cu        -2.8371768733       -2.2917568047       -4.4181991215
 Cu        -2.8195992419        0.7539688038       -4.0264784936
 Cu        -4.2934998475       -6.5491243505       -4.1911666151
 Cu        -5.1555614472       -1.8171716489        1.7494808036
 Cu        -2.8765374906       -3.5759052039        2.4756432918
 Cu        -3.6309073724       -7.8488895917        1.8990956682
 Cu        -5.4833152133       -5.8265037470       -2.0455581333
 Cu        -2.0210929156       -5.8841220993        1.1223116335
 Cu        -6.6883911799       -1.2885417513        3.6654410707
 Cu        -8.6753574605       -1.4680174914        2.0328722563
 Cu        -6.8654081778       -3.4693084851        2.2160985342
 Cu        -8.5452651367       -0.4582673540       -0.8177241289
 Cu        -6.9542022620        0.2724399060        1.7922660229
 Cu        -6.4731351109       -4.0257094162       -3.8884353063
 Cu        -5.7699824199       -0.0886630420       -0.2992417106
 Cu        -7.4863153770        1.4872747978       -0.2633798930
 Cu        -4.1435165108        0.0836991806        2.4493427899
 Cu        -4.6701646990       -4.6921931068       -5.6017007670
 Cu        -6.8856893538       -3.6962198314        4.6474219710
 Cu        -5.4262683526       -7.0546443655        3.6445819651
 Cu        -5.1733499068       -4.7839099532        3.2491331827
 Cu        -7.2783659308       -5.6933147182        3.0216426644
 Cu        -5.3511775098       -3.0164683097       -1.5262537672
 Cu        -7.0841932140       -2.3548319817       -0.0097716410
 Cu        -3.9847980860       -4.2798155479       -3.3161321239
 Cu        -6.6960778506       -6.0129755932       -5.1300804295
 Cu        -5.1684779992       -2.4697128719       -4.7609102490
 Cu        -8.5107798202       -4.3497511656       -5.5600144196
 Cu        -3.0616996700       -6.1103866806        3.2419017868
 Cu        -6.0827393718       -8.1525672996       -0.3593707112
 Cu        -5.1896864015       -4.2288417519        0.6961272958
 Cu        -4.2362899199       -8.3890970832       -1.8723755694
 Cu        -7.2636348246       -5.2193220115        0.0668930748
 Cu        -5.3332597190        2.0275326642        0.6873769754
 Cu        -6.7541798989        0.4235965521       -2.2652770097
 Cu        -9.6262640358       -2.4466554511       -0.8870656119
 Cu        -9.0709695944       -3.2517185577       -3.4776002061
 Cu        -7.3419752618       -2.0249901405       -2.6626826404
 Cu        -9.0313197303       -4.3822903563        1.5534229628
 Cu        -9.6304902988       -6.6350871700        0.7174241465
 Cu        -7.3510499705       -4.1001267126       -1.7010529685
 Cu        -9.4828883728       -4.8901814696       -0.9593565845
 Cu        -7.8586618128       -5.9723604153       -2.8133474304
 Cu        -7.9187999172       -7.8243250460        1.5138660505
 Cu        -8.3322804507       -7.5737244427       -0.9635658048
 Cu        -6.3502331206       -7.8373831634       -3.2136461393
  C        -2.1548715083        0.3828796318       -2.2220424012
  C        -1.4167093030       -0.3725912433       -0.1008232074
  C        -1.7981063703       -0.7956869887       -2.7445720787
  C        -0.8066146352       -1.6340058711       -2.2323962402
  C        -1.0455688270       -1.5822963624       -0.8581641999