%mem=120GB
%nproc=20
%chk=Fe4H2O_5_20.chk
#p nosymm scfcyc=1000 optcyc=300 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

Fe4(H2O)2(PW9O34)2 Feend(IV) high_spin 

-5 22
Fe     0.000000     0.000000     1.673428
Fe     0.000000     0.000000    -1.673428
Fe     2.686183     0.807736     0.000000
Fe    -2.686183    -0.807736     0.000000
 H    -4.968988     0.394166     0.780907
 H     4.968988    -0.394166    -0.780907
 H     4.968988    -0.394166     0.780907
 H    -4.968988     0.394166    -0.780907
 O     0.472698     1.379346    -3.111103
 O    -0.472698    -1.379346     3.111103
 O     2.014594    -0.600994     1.429414
 O    -2.014594     0.600994    -1.429414
 O    -2.326250     5.563030     0.000000
 O     2.326250    -5.563030     0.000000
 O    -1.937257     2.338190    -3.504566
 O     1.937257    -2.338190     3.504566
 O     0.210264     3.027893    -5.354383
 O    -0.210264    -3.027893     5.354383
 O    -0.836515     3.225272    -1.335070
 O     0.836515    -3.225272     1.335070
 O     0.514151     1.343821     0.000000
 O    -0.514151    -1.343821     0.000000
 O    -0.836515     3.225272     1.335070
 O     0.836515    -3.225272    -1.335070
 O     1.363752     3.885146     0.000000
 O    -1.363752    -3.885146     0.000000
 O    -3.259023     2.418658     0.000000
 O     3.259023    -2.418658     0.000000
 O    -1.937257     2.338190     3.504566
 O     1.937257    -2.338190    -3.504566
 O     1.562205     3.832023     2.952034
 O    -1.562205    -3.832023    -2.952034
 O     3.951594     4.201940     0.000000
 O    -3.951594    -4.201940     0.000000
 O    -0.194333     6.198796    -1.277418
 O     0.194333    -6.198796     1.277418
 O    -2.686189     6.895209    -2.520460
 O     2.686189    -6.895209     2.520460
 O    -0.985166     4.780231    -3.401590
 O     0.985166    -4.780231     3.401590
 O    -3.194381     4.121130    -2.066107
 O     3.194381    -4.121130     2.066107
 O    -4.496713     1.532293     2.366651
 O     4.496713    -1.532293    -2.366651
 O    -2.014594     0.600994     1.429414
 O     2.014594    -0.600994    -1.429414
 O    -3.194381     4.121130     2.066107
 O     3.194381    -4.121130    -2.066107
 O    -2.686189     6.895209     2.520460
 O     2.686189    -6.895209    -2.520460
 O    -0.194333     6.198796     1.277418
 O     0.194333    -6.198796    -1.277418
 O     2.447122     5.838215     1.344494
 O    -2.447122    -5.838215    -1.344494
 O     1.487846     8.156202     0.000000
 O    -1.487846    -8.156202     0.000000
 O     2.447122     5.838215    -1.344494
 O    -2.447122    -5.838215     1.344494
 O     4.393027     4.259210    -2.834017
 O    -4.393027    -4.259210     2.834017
 O     3.107683     2.164409    -1.474232
 O    -3.107683    -2.164409     1.474232
 O     4.496713    -1.532293     2.366651
 O    -4.496713     1.532293    -2.366651
 O     0.210264     3.027893     5.354383
 O    -0.210264    -3.027893    -5.354383
 O    -0.985166     4.780231     3.401590
 O     0.985166    -4.780231    -3.401590
 O     0.472698     1.379346     3.111103
 O    -0.472698    -1.379346    -3.111103
 O     3.107683     2.164409     1.474232
 O    -3.107683    -2.164409    -1.474232
 O     4.830649     0.176701     0.000000
 O    -4.830649    -0.176701     0.000000
 O     4.393027     4.259210     2.834017
 O    -4.393027    -4.259210    -2.834017
 O     1.562205     3.832023    -2.952034
 O    -1.562205    -3.832023     2.952034
 P     0.065795     2.871582     0.000000
 P    -0.065795    -2.871582     0.000000
 W    -0.042459     3.010688    -3.615099
 W     0.042459    -3.010688     3.615099
 W     3.070248     3.939239     1.721926
 W    -3.070248    -3.939239    -1.721926
 W    -2.916387     2.151857     1.880280
 W     2.916387    -2.151857    -1.880280
 W    -1.872637     5.483546     1.877237
 W     1.872637    -5.483546    -1.877237
 W    -0.042459     3.010688     3.615099
 W     0.042459    -3.010688    -3.615099
 W    -2.916387     2.151857    -1.880280
 W     2.916387    -2.151857     1.880280
 W     1.256372     6.419294     0.000000
 W    -1.256372    -6.419294     0.000000
 W    -1.872637     5.483546    -1.877237
 W     1.872637    -5.483546     1.877237
 W     3.070248     3.939239    -1.721926
 W    -3.070248    -3.939239     1.721926

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

-W P Fe 0
lanl2dz



