%mem=50GB
#p scfcyc=1000 freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

Fe4(H2O)3(PW9O34)2 Fe(III) high_spin 

-7 21
 26       0.031477       0.059134      -1.780474
 26       0.013600       0.086027       1.785529
 26       0.801580       2.816786      -0.014353
 26      -0.850598      -2.574159       0.015076
 1       0.338625      -4.851745      -0.748008
 1      -0.213573       4.841641      -0.887657
 1       0.329974      -4.837844       0.828434
 8       1.360699       0.553402       3.004572
 8      -1.332175      -0.458967      -2.983377
 8      -0.581646       1.958864      -1.399274
 8       0.551373      -1.854455       1.398622
 8       5.480020      -2.384331       0.031269
 8      -5.547893       2.302053      -0.016261
 8       2.242810      -1.838832       3.500463
 8      -2.297681       1.902266      -3.476589
 8       2.972548       0.273728       5.294634
 8      -2.930453      -0.214662      -5.287530
 8       3.190292      -0.791624       1.304262
 8      -3.216985       0.820183      -1.294229
 8       1.331755       0.550573      -0.005421
 8      -1.340222      -0.487945       0.005343
 8       3.197789      -0.820394      -1.282086
 8      -3.222993       0.824503       1.288700
 8       3.867102       1.308987      -0.011277
 8      -3.839525      -1.317515      -0.001855
 8       2.332608      -3.219273       0.036557
 8      -2.411838       3.278291      -0.003963
 8       2.254764      -1.916250      -3.457805
 8      -2.320751       1.914150       3.474763
 8       3.864867       1.502628      -2.985945
 8      -3.786647      -1.557692       2.943070
 8       4.184655       3.918642      -0.046235
 8      -4.074022      -3.941301       0.004480
 8       6.149147      -0.220864       1.293125
 8      -6.153557       0.141268      -1.304461
 8       6.776342      -2.684693       2.540930
 8      -6.839658       2.611185      -2.528781
 8       4.710651      -0.967600       3.421743
 8      -4.730873       0.947415      -3.412099
 8       4.016730      -3.164500       2.106706
 8      -4.103466       3.163120      -2.079535
 8       1.425140      -4.399352      -2.313619
 8      -1.617178       4.431682       2.488273
 8       0.559280      -1.878708      -1.364919
 8      -0.579287       1.983886       1.406333
 8       4.024457      -3.211683      -2.029251
 8      -4.116757       3.170903       2.055333
 8       6.787522      -2.743278      -2.464863
 8      -6.850735       2.622329       2.490514
 8       6.158285      -0.250934      -1.276738
 8      -6.156533       0.147824       1.275754
 8       5.828561       2.392640      -1.365909
 8      -5.756256      -2.484466       1.339282
 8       8.087386       1.431608      -0.003290
 8      -8.045456      -1.548789      -0.011297
 8       5.818754       2.424371       1.325604
 8      -5.747177      -2.489477      -1.346071
 8       4.225658       4.384832       2.732283
 8      -4.107601      -4.378571      -2.776827
 8       2.146088       3.035342       1.416208
 8      -2.064225      -2.991681      -1.407126
 8      -1.560903       4.422473      -2.428133
 8       1.416100      -4.348130       2.410133
 8       2.984746       0.148175      -5.300968
 8      -2.960868      -0.196658       5.284884
 8       4.724614      -1.051463      -3.394875
 8      -4.751636       0.958863       3.393697
 8       1.380665       0.493933      -3.009908
 8      -1.346546      -0.441504       2.991169
 8       2.161466       2.968589      -1.496444
 8      -2.073355      -2.986012       1.428212
 8       0.278352       4.574750      -0.092730
 8      -0.210515      -4.642270       0.035736
 8       4.223280       4.313461      -2.839445
 8      -4.126727      -4.369417       2.786967
 8       3.835737       1.580207       2.942857
 8      -3.770031      -1.567876      -2.943792
 15       2.872583       0.068228       0.000588
 15      -2.895380      -0.039939       0.000430
 74       3.028724       0.001052       3.598055
 74      -2.999153       0.055298      -3.591215
 74       3.950035       3.013665      -1.743018
 74      -3.900242      -3.049299       1.710258
 74       2.121242      -2.883580      -1.845937
 74      -2.174483       2.928750       1.878095
 74       5.428719      -1.908964      -1.830036
 74      -5.462879       1.841172       1.850741
 74       3.042840      -0.084673      -3.598479
 74      -3.019225       0.068236       3.587130
 74       2.110809      -2.841725       1.912509
 74      -2.175723       2.909751      -1.873125
 74       6.382264       1.223762      -0.007236
 74      -6.350023      -1.281521      -0.007295
 74       5.418990      -1.867761       1.880751
 74      -5.458548       1.829745      -1.875586
 74       3.947455       3.062905       1.666151
 74      -3.888575      -3.053928      -1.704126

-W P Fe 0
lanl2dz
 ****
-H -O 0
6-31g(d,p)
****

-W P Fe 0
lanl2dz



