168
 i =        0, time =        0.000, E =     -1270.8276251244
Na         10.511212    -1.680420    15.937080
Na         10.899360    -5.460491    18.152875
Na         12.108832     7.949755    -3.345277
Na          3.025461   -16.702708    21.342933
Na          1.145734    10.162645     6.159184
Na         -4.305468    12.940369     1.014837
O           5.366804    16.947803     0.099284
H           6.297636    16.713589     0.160393
H           5.339326    17.937334     0.232752
O          11.003808     4.213389    -7.344499
H          10.506925     4.459754    -8.250486
H          10.639373     3.368391    -7.012200
O           0.891110     3.687878     3.628791
H           1.757736     3.987590     3.993714
H           0.282839     3.823646     4.397052
O          11.640154   -21.475272    21.106022
H          12.531813   -21.538126    20.772444
H          11.190545   -22.154067    20.565250
O           7.916957    21.353957    10.771831
H           7.903643    20.894104     9.859955
H           8.759454    21.115403    11.195224
O         -22.137159    13.858403     3.496392
H         -21.462684    14.141533     4.051889
H         -22.927954    14.458816     3.562716
O          24.075752    -0.499333    20.459858
H          24.992391    -0.247423    20.694861
H          23.769087     0.144600    19.857200
O          21.992995    21.593843     4.750843
H          21.092586    21.695315     5.111031
H          22.024938    20.678748     4.307785
O          -1.092818     9.237581    -5.239324
H          -1.073466    10.123556    -4.809055
H          -1.785369     9.310891    -5.961073
O          16.706344    10.265119    14.296579
H          16.421517    10.814176    15.075052
H          17.681010    10.245722    14.339168
O          16.892359     9.615530    10.166348
H          16.577349    10.428268    10.627189
H          17.062015     9.055553    10.966652
O          -9.350507    11.155963   -20.517117
H          -8.597838    11.174987   -19.915618
H          -9.677857    12.038459   -20.525204
O           1.364744    22.344412   -15.208124
H           1.821960    23.150593   -15.525186
H           1.171152    22.446588   -14.222001
O         -11.917949    -1.593754    25.035312
H         -12.806967    -1.972215    24.857188
H         -11.903523    -1.917594    25.932144
O         -21.292047    -0.905392    -0.461405
H         -21.049492    -1.277827     0.407624
H         -22.304881    -0.782782    -0.393045
O          24.750182   -13.076974     4.861928
H          25.027780   -12.525944     4.109775
H          24.132765   -12.490718     5.384259
O          32.890635    -0.817045    -1.142131
H          32.475793    -0.747579    -2.010876
H          32.919952    -1.766414    -1.027612
O         -19.135650    -4.725053    24.257859
H         -18.303010    -4.279866    23.858039
H         -19.029997    -4.523220    25.205755
O          12.857481     9.667907    15.322520
H          12.821345     8.734152    15.045561
H          13.816901     9.788615    15.440465
O          15.995218     9.153413    -5.762526
H          16.907395     9.415714    -5.988694
H          15.624737     8.719166    -6.592066
O          19.593700    -1.744412   -10.181950
H          19.845940    -2.486649   -10.819471
H          19.647444    -2.140334    -9.272181
O          14.057931     6.589091    -4.253269
H          13.990484     5.637644    -3.996679
H          14.079135     6.571660    -5.223562
O          10.833802    18.287261    20.653283
H           9.946851    18.219755    21.018175
H          11.181405    17.340863    20.771104
O           8.448747    -6.093790     5.413167
H           8.016201    -6.204820     6.267317
H           7.725696    -5.701815     4.856635
O          -8.707179    17.216345    22.730469
H          -7.902976    17.164223    23.387449
H          -9.404254    17.761550    23.191418
O           7.460896    -4.894964   -16.733604
H           7.144161    -4.036956   -17.173925
H           6.747611    -5.349909   -16.232565
O          -1.183170     4.316303    11.722071
H          -1.281840     4.810404    10.952468
H          -0.695113     4.832925    12.352155
O          18.170994    13.443994    -4.159313
H          17.219685    13.362601    -4.066110
H          18.579471    12.545766    -4.189049
O           4.860885    -6.347345     8.309274
H           5.295866    -7.063562     7.698244
H           4.385496    -6.931805     8.983847
O          -2.529134   -17.512379    15.443192
H          -3.448094   -17.730685    15.144224
H          -2.236594   -16.900083    14.719048
O          -4.040868    17.472963    -2.799690
H          -4.152761    17.993363    -1.964227
H          -4.867190    17.105688    -3.041881
O          18.956769     2.821780    10.162078
H          18.697598     2.123067     9.434830
H          18.213160     2.550785    10.766347
O          -6.597953     3.655353    28.918934
H          -6.130442     3.521882    29.756591
H          -6.050515     4.338050    28.534788
O          -2.891739     4.253424    14.811609
H          -3.676085     4.689892    15.185613
H          -3.235310     3.448683    14.402588
O           2.158237    -5.603333    11.579026
H           1.226217    -5.748175    11.891714
H           2.485737    -5.160472    12.427726
O          15.286098    32.501543    14.179254
H          16.137421    32.999451    14.170590
H          15.498187    31.638379    14.683373
O           6.676656    11.087606    20.996668
H           5.985396    10.512813    21.381017
H           7.027010    10.442382    20.319644
O          30.657763    25.595013     4.881645
H          31.062842    24.711739     4.957803
H          31.110343    25.981333     5.616781
O         -13.600693     7.357657    11.284391
H         -13.705247     7.957367    12.090558
H         -14.395000     6.784241    11.423284
O          -8.960712    16.871801     2.002720
H          -8.031262    17.170180     1.713681
H          -8.870841    16.012343     2.467808
O           3.580271    28.993918    -7.149154
H           3.236657    29.905154    -7.049907
H           4.506960    29.196232    -7.510718
O          18.550394    14.036185     2.005735
H          18.340101    14.145152     2.918503
H          17.682479    13.997976     1.484908
O          21.287085    15.030709    -0.259599
H          22.154590    15.313562    -0.675517
H          20.690217    14.994657    -1.023199
O          10.856260    35.107762    10.017260
H           9.919929    35.118699    10.294751
H          11.033812    35.958357     9.690000
O           7.007963     2.881060    -5.769168
H           7.958929     2.692243    -5.855058
H           6.778424     2.037420    -5.263685
O           1.942311   -21.076003    20.356479
H           2.281332   -21.116128    19.405824
H           2.512340   -21.709048    20.845961
O           9.552612     0.759473    15.315255
H           9.399250     1.055135    16.302484
H          10.454146     1.071772    15.030889
O          12.694950     5.455138   -10.791467
H          11.786912     5.531441   -10.426200
H          13.006058     4.808743   -10.027370
O         -11.045788   -22.229813   -12.623800
H         -10.433213   -21.776933   -11.976796
H         -11.439986   -21.540234   -13.114048
O          -3.940877     5.845518    -0.210311
H          -3.511995     4.986054    -0.014993
H          -4.610291     6.084869     0.498403
O          -0.357548   -11.344898     1.720853
H           0.169790   -10.623491     1.324256
H          -0.222124   -12.078398     1.062886
O          29.151264     1.683690    23.982188
H          28.827759     0.757411    24.162762
H          28.428218     2.194995    23.633874
Cl          9.775590     9.721657    13.120060
Cl         10.038646     1.315612     6.090254
Cl          1.081154    31.857795    17.723740
Cl          6.869363    -5.666385     2.445066
Cl         14.749333    24.903839    -3.787399
Cl          6.403631    -2.786705     5.579352
