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

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

-5 21
 26      -0.021036       0.322576       1.797106
 26      -0.017214      -0.296869      -1.768038
 26       0.788258      -2.531857       0.533990
 26      -0.895366       2.593840      -0.443591
 1       0.288870       4.975671      -0.053629
 1      -0.272457      -4.938077       0.033600
 1      -0.283599      -4.721694       1.595107
 1       0.300437       4.701164      -1.606148
 8       1.367850      -1.066129      -2.813423
 8      -1.363767       1.001249       2.887852
 8      -0.565462      -1.632501       1.708878
 8       0.560958       1.647204      -1.669168
 8       5.500944       2.253215      -0.384281
 8      -5.489999      -2.310987       0.392071
 8       2.248118       1.242940      -3.729099
 8      -2.277561      -1.272358       3.749311
 8       2.927618      -1.115580      -5.177651
 8      -2.994791       1.109938       5.181957
 8       3.196638       0.583742      -1.403189
 8      -3.205577      -0.589155       1.413932
 8       1.339314      -0.505991       0.107923
 8      -1.336429       0.514734      -0.078886
 8       3.200753       1.028396       1.146087
 8      -3.182633      -1.031114      -1.136711
 8       3.866494      -1.281198       0.223357
 8      -3.851646       1.280581      -0.230379
 8       2.368131       3.192038      -0.539961
 8      -2.334682      -3.181795       0.555871
 8       2.282986       2.468563       3.115928
 8      -2.236982      -2.459724      -3.095813
 8       3.808032      -1.040001       3.165150
 8      -3.785440       1.021618      -3.181805
 8       3.996094      -3.858976       0.587727
 8      -4.118989       3.859520      -0.680299
 8       6.142544      -0.070815      -1.293637
 8      -6.154853       0.026508       1.289533
 8       6.794127       2.177371      -2.917287
 8      -6.823601      -2.205883       2.903264
 8       4.715895       0.356391      -3.514825
 8      -4.732832      -0.401946       3.518845
 8       4.051020       2.754599      -2.579436
 8      -4.064796      -2.795324       2.577483
 8       1.457486       4.743774       1.593427
 8      -1.438527      -4.739780      -1.576230
 8       0.557220       2.129206       1.051849
 8      -0.534930      -2.112872      -1.024513
 8       4.056564       3.496008       1.503722
 8      -4.028729      -3.496661      -1.492434
 8       6.791836       3.078221       2.012156
 8      -6.782234      -3.074873      -2.021722
 8       6.158531       0.386878       1.275718
 8      -6.134188      -0.420893      -1.250723
 8       5.749825      -2.258403       1.690611
 8      -5.772174       2.175070      -1.761300
 8       8.074782      -1.425283       0.304942
 8      -8.057506       1.451326      -0.288389
 8       5.835405      -2.669424      -0.926110
 8      -5.786248       2.632993       0.884980
 8       4.290907      -4.759202      -2.035968
 8      -4.185505       4.763204       1.983872
 8       2.040213      -3.107893      -1.012919
 8      -2.108895       3.188309       0.886727
 8      -1.484908      -3.936228       3.097295
 8       1.465987       3.922380      -3.068690
 8       2.969664       0.699301       5.258770
 8      -2.946059      -0.715002      -5.258525
 8       4.730616       1.538208       3.189092
 8      -4.696054      -1.565051      -3.192470
 8       1.358621       0.034506       3.055308
 8      -1.333825      -0.028069      -3.050680
 8       2.073028      -2.680313       1.895660
 8      -2.094045       2.703994      -1.908428
 8       0.241942      -4.575294       0.783832
 8      -0.229330       4.597028      -0.790971
 8       4.130519      -3.840739       3.428398
 8      -4.155642       3.818486      -3.492704
 8       3.801624      -2.049653      -2.644337
 8      -3.818684       2.025472       2.632525
 15       2.889206      -0.046157       0.019498
 15      -2.887967       0.041691      -0.006399
 74       3.002141      -0.557551      -3.560277
 74      -3.041938       0.561264       3.559080
 74       3.906241      -2.679781       2.189721
 74      -3.926097       2.702763      -2.212507
 74       2.119501       3.167916       1.370483
 74      -2.127090      -3.171740      -1.359254
 74       5.417226       2.183804       1.529303
 74      -5.420810      -2.167821      -1.520460
 74       3.014093       0.676159       3.547060
 74      -3.008118      -0.671871      -3.546617
 74       2.130553       2.519753      -2.317875
 74      -2.175236      -2.538676       2.359479
 74       6.384861      -1.173444       0.249879
 74      -6.363153       1.215248      -0.236395
 74       5.423946       1.500412      -2.150691
 74      -5.454898      -1.519521       2.139548
 74       4.086407      -3.284130      -1.195871
 74      -3.944474       3.283497       1.153888
 1       1.656017      -2.677636      -1.808744

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

-W P Fe 0
lanl2dz



