%mem=50GB
#p nosymm scfcyc=1000 optcyc=300 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

Fe4(H2O)2(PW9O34)2 

-7 20
 26      -0.002956      -0.172239       1.820996
 26      -0.035469       0.273138      -1.785442
 26      -0.828450       2.799048       0.342302
 26       0.860179      -2.595466      -0.329567
 1      -0.268576      -4.959752       0.172272
 1      -0.280516      -4.757269      -1.402106
 8      -1.396130       0.883831      -2.903279
 8       1.369581      -0.846012       2.945346
 8       0.625948       1.740129       1.714057
 8      -0.532224      -1.688093      -1.610669
 8      -5.456127      -2.435696      -0.288574
 8       5.569909       2.246823       0.288433
 8      -2.234367      -1.448500      -3.687058
 8       2.373382       1.413072       3.744902
 8      -2.994730       0.859531      -5.251891
 8       2.999970      -0.957195       5.261512
 8      -3.200959      -0.690463      -1.414352
 8       3.253022       0.645433       1.436009
 8      -1.325268       0.521980       0.075784
 8       1.351617      -0.497636      -0.052346
 8      -3.192389      -1.018699       1.223245
 8       3.232300       1.013693      -1.198191
 8      -3.903221       1.306998       0.170735
 8       3.889209      -1.343741      -0.190497
 8      -2.275230      -3.192322      -0.391637
 8       2.411028       3.205762       0.438911
 8      -2.217604      -2.317855       3.233310
 8       2.320971       2.354271      -3.193445
 8      -3.840337       1.134767       3.123309
 8       3.759309      -1.165636      -3.127847
 8      -4.310208       3.869662       0.486258
 8       4.084074      -3.925854      -0.534198
 8      -6.174297      -0.172239      -1.286994
 8       6.181363      -0.039709       1.265550
 8      -6.796896      -2.496984      -2.826774
 8       6.914974       2.261443       2.830931
 8      -4.720963      -0.643629      -3.505790
 8       4.791687       0.467235       3.497979
 8      -3.987983      -2.959243      -2.447176
 8       4.143658       2.844947       2.469908
 8      -1.334053      -4.680783       1.781170
 8       1.502197       4.728121      -1.794883
 8      -0.520357      -2.039299       1.151034
 8       0.629333       2.096379      -1.146896
 8      -3.975550      -3.472024       1.667879
 8       4.105887       3.399311      -1.631030
 8      -6.779888      -3.117654       2.168278
 8       6.886402       2.943513      -2.164264
 8      -6.159617      -0.488232       1.238581
 8       6.174317       0.304193      -1.276847
 8      -5.881808       2.139615       1.644709
 8       5.759657      -2.308054      -1.679626
 8      -8.179690       1.297962       0.198587
 8       8.104622      -1.556457      -0.239138
 8      -5.904788       2.471805      -1.030313
 8       5.776528      -2.668582       0.978721
 8      -4.395976       4.660115      -2.277238
 8       4.136876      -4.753365       2.195011
 8      -2.267069       3.254117      -1.120443
 8       2.097756      -3.160992       1.011956
 8       1.604159       4.059830       3.083909
 8      -1.347824      -4.095462      -2.870519
 8      -2.977108      -0.458890       5.320744
 8       2.938253       0.493996      -5.319590
 8      -4.701107      -1.483109       3.266880
 8       4.745303       1.391648      -3.259555
 8      -1.367446       0.125728       3.059555
 8       1.343016      -0.047624      -3.043295
 8      -2.235742       2.870834       1.847030
 8       2.081205      -2.778784      -1.794486
 8      -0.257817       4.702023       0.591798
 8       0.254593      -4.629653      -0.589252
 8      -4.345868       3.961071       3.347463
 8       4.103805      -4.000193      -3.381460
 8      -3.881455       1.860215      -2.742725
 8       3.789586      -1.954325       2.694474
 15      -2.854393       0.053735       0.016554
 15       2.891258      -0.056327       0.000562
 74      -3.059380       0.384322      -3.574709
 74       3.044544      -0.438211       3.597013
 74      -4.007573       2.803811       2.080252
 74       3.898082      -2.816900      -2.117651
 74      -2.069069      -3.105580       1.521860
 74       2.174898       3.116886      -1.451859
 74      -5.415508      -2.184947       1.620732
 74       5.488982       2.060988      -1.620624
 74      -3.034586      -0.507261       3.577824
 74       3.007430       0.533166      -3.578145
 74      -2.087651      -2.638274      -2.223671
 74       2.181698       2.627027       2.279722
 74      -6.443851       1.134779       0.163258
 74       6.385838      -1.286272      -0.190578
 74      -5.431597      -1.721779      -2.074411
 74       5.501268       1.562300       2.094120
 74      -4.032173       3.233217      -1.330748
 74       3.919924      -3.279250       1.289708
 8      -0.427741       5.586892      -0.610923
 1      -0.283691       6.474648      -0.235063
 1       0.434245       5.319441      -1.208344

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

-W P Fe 0
lanl2dz



