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

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

-7 20
 26      -0.008401      -0.054640      -1.807154
 26      -0.009292      -0.044541       1.807645
 26      -0.812494      -2.673683       0.007450
 26       0.858643       2.575232      -0.007036
 1      -0.330345       4.842159      -0.800548
 1      -0.330867       4.846549       0.775337
 8      -1.367154      -0.516196       3.018991
 8       1.345024       0.460763      -3.008048
 8       0.572955      -1.944215      -1.395461
 8      -0.553761       1.868060       1.375337
 8      -5.480616       2.372736      -0.006806
 8       5.533116      -2.321262       0.006622
 8      -2.249604       1.884788       3.472360
 8       2.295889      -1.910250      -3.467465
 8      -2.981414      -0.198701       5.303254
 8       2.962481       0.183861      -5.294005
 8      -3.185604       0.798693       1.290105
 8       3.216424      -0.827299      -1.289665
 8      -1.338269      -0.588889       0.001816
 8       1.344030       0.495112      -0.000715
 8      -3.185257       0.791835      -1.294614
 8       3.217398      -0.820828       1.294295
 8      -3.878289      -1.315099       0.003308
 8       3.846091       1.312214      -0.003298
 8      -2.329636       3.215414      -0.008685
 8       2.391448      -3.283574       0.009051
 8      -2.248488       1.865679      -3.482380
 8       2.295162      -1.890945       3.477858
 8      -3.851545      -1.551464      -2.964495
 8       3.787955       1.562540       2.940225
 8      -4.172635      -3.926744       0.010529
 8       4.089498       3.931457      -0.010752
 8      -6.152233       0.228458       1.284862
 8       6.152270      -0.168572      -1.288872
 8      -6.785527       2.711618       2.494283
 8       6.831228      -2.648480      -2.499292
 8      -4.715960       1.016456       3.404376
 8       4.739088      -0.977234      -3.402374
 8      -4.022356       3.187355       2.054008
 8       4.090756      -3.180398      -2.059889
 8      -1.422588       4.364657      -2.375620
 8       1.572381      -4.408695       2.488123
 8      -0.553024       1.860207      -1.384931
 8       0.572375      -1.936244       1.405828
 8      -4.021492       3.175980      -2.071620
 8       4.090193      -3.168799       2.077500
 8      -6.784553       2.698094      -2.510164
 8       6.830549      -2.634689       2.514644
 8      -6.151773       0.221488      -1.286989
 8       6.152121      -0.161473       1.290334
 8      -5.821100      -2.424711      -1.339747
 8       5.762170       2.473932       1.336318
 8      -8.085579      -1.443265       0.003071
 8       8.050385       1.521180      -0.003677
 8      -5.821541      -2.417373       1.351954
 8       5.762463       2.466609      -1.349377
 8      -4.203925      -4.346191       2.799721
 8       4.133542       4.356230      -2.792909
 8      -2.152355      -2.973837       1.462748
 8       2.079615       2.981795      -1.425428
 8       1.572893      -4.422560      -2.463915
 8      -1.423657       4.377799       2.352307
 8      -2.980031      -0.227620      -5.302185
 8       2.961786       0.213245       5.293008
 8      -4.714922       0.997806      -3.410326
 8       4.738308      -0.958303       3.407878
 8      -1.366166      -0.532747      -3.015981
 8       1.344134       0.477326       3.005710
 8      -2.151839      -2.981776      -1.446198
 8       2.079342       2.990074       1.409086
 8      -0.309119      -4.201439       0.011805
 8       0.213698       4.639751      -0.011856
 8      -4.203028      -4.361536      -2.776222
 8       4.133305       4.371888       2.768923
 8      -3.852581      -1.535140       2.972566
 8       3.788621       1.546040      -2.948535
 15      -2.879955      -0.080389       0.000114
 15       2.896425       0.038166       0.000259
 74      -3.034568       0.044795       3.602131
 74       3.016065      -0.076502      -3.595857
 74      -3.942613      -3.046863      -1.694916
 74       3.905752       3.046904       1.698654
 74      -2.117801       2.855627      -1.887700
 74       2.158282      -2.914799       1.881705
 74      -5.425898       1.874662      -1.861602
 74       5.450627      -1.846546       1.867142
 74      -3.033476       0.025037      -3.602410
 74       3.015333      -0.056315       3.596288
 74      -2.118710       2.866127       1.872377
 74       2.158809      -2.925400      -1.865603
 74      -6.380640      -1.234918       0.002796
 74       6.353711       1.262873      -0.003175
 74      -5.426621       1.884724       1.850654
 74       5.451064      -1.856858      -1.856550
 74      -3.943141      -3.037487       1.711278
 74       3.906065       3.037188      -1.715299

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

-W P Fe 0
lanl2dz



