%mem=50GB
%chk=Co3WCo2H2OH2_11_16_D.chk
#p scfcyc=1000 optcyc=300 nosymm opt=(calcfc,maxstep=3) freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

Fe4(H2O)2(PW9O34)2 Fe(III) high_spin Symm_C2h

-11 16
 74           0       -0.015746    0.025584    1.534764
 27           0       -0.026904   -0.031302   -1.643720
 27           0        0.764504    2.654837   -0.116849
 27           0       -0.804430   -2.687127   -0.050516
  1           0        0.483514   -4.885739    0.701866
  1           0       -0.533655    4.875099   -0.844182
  1           0       -0.445309    4.858112    0.721147
  1           0        0.527985   -4.877948   -0.864431
  8           0        1.507622    0.624977   -2.962936
  8           0       -1.341056   -0.344742    2.771174
  8           0       -0.665241    1.831482    1.401710
  8           0        0.666854   -2.043387   -1.507040
  8           0        5.546343   -2.367077    0.030391
  8           0       -5.512693    2.339394    0.034492
  8           0        2.350991   -1.849042   -3.635936
  8           0       -2.264433    1.940303    3.545049
  8           0        3.174734    0.216171   -5.319285
  8           0       -2.871981   -0.243920    5.217459
  8           0        3.436580   -1.017193   -1.589945
  8           0       -3.440036    1.026659    1.536973
  8           0        1.105315    0.574211    0.047067
  8           0       -1.124444   -0.657873    0.080337
  8           0        3.426060   -1.020401    1.535500
  8           0       -3.346651    0.989311   -1.609304
  8           0        4.116604    1.622813   -0.036762
  8           0       -4.131221   -1.642151   -0.023178
  8           0        2.540846   -3.162716   -0.029117
  8           0       -2.502248    3.144953    0.001573
  8           0        2.289799   -1.966888    3.565428
  8           0       -2.372835    2.015955   -3.659580
  8           0        3.748332    1.497977    2.828824
  8           0       -3.899810   -1.534437   -2.875305
  8           0        4.183390    4.106699   -0.066697
  8           0       -4.287995   -4.125264   -0.003368
  8           0        6.115138   -0.167077   -1.231287
  8           0       -6.149472    0.149625    1.354746
  8           0        6.997192   -2.607525   -2.415608
  8           0       -6.871344    2.631744    2.511587
  8           0        4.988496   -1.022831   -3.577912
  8           0       -4.836372    1.010006    3.610340
  8           0        4.260666   -3.268795   -2.206660
  8           0       -4.159482    3.338804    2.218408
  8           0        1.544397   -4.439177    2.243263
  8           0       -1.684854    4.503571   -2.317262
  8           0        0.702155   -1.870991    1.417625
  8           0       -0.655034    2.038813   -1.514979
  8           0        4.171045   -3.296203    2.196358
  8           0       -4.233903    3.285886   -2.124827
  8           0        6.881968   -2.585576    2.533513
  8           0       -6.955184    2.597441   -2.428203
  8           0        6.101916   -0.141356    1.313989
  8           0       -6.098642    0.161121   -1.208955
  8           0        5.924799    2.567191    1.377552
  8           0       -6.044415   -2.572342   -1.379132
  8           0        8.120174    1.446039    0.029854
  8           0       -8.157966   -1.403883    0.033168
  8           0        5.999663    2.567341   -1.413294
  8           0       -5.974672   -2.530269    1.413946
  8           0        4.322722    4.319388   -2.883011
  8           0       -4.316723   -4.307383    2.830260
  8           0        2.181517    2.987264   -1.611852
  8           0       -2.177620   -3.177849    1.411641
  8           0       -1.490528    4.410128    2.271920
  8           0        1.732163   -4.439227   -2.402600
  8           0        2.869806    0.237806    5.217537
  8           0       -3.118886   -0.208737   -5.290713
  8           0        4.836380   -0.988615    3.597904
  8           0       -4.932314    1.015815   -3.549375
  8           0        1.344787    0.325863    2.776589
  8           0       -1.407573   -0.448615   -3.096710
  8           0        2.121482    3.115381    1.352091
  8           0       -2.227321   -3.186411   -1.497927
  8           0        0.091099    4.770240   -0.094588
  8           0       -0.072051   -4.772322   -0.098165
  8           0        4.222850    4.323688    2.764005
  8           0       -4.396516   -4.351725   -2.830767
  8           0        3.968074    1.484350   -2.907583
  8           0       -3.771499   -1.487984    2.827982
 27           0        3.007805    0.047876   -0.034770
 27           0       -3.022281   -0.062555   -0.021433
 74           0        3.264054   -0.131405   -3.594524
 74           0       -3.155824    0.153184    3.522223
 74           0        3.893607    3.035281    1.596770
 74           0       -4.002025   -3.077562   -1.664202
 74           0        2.306887   -2.882932    1.851739
 74           0       -2.250049    2.848870   -1.968818
 74           0        5.454642   -1.812891    1.845862
 74           0       -5.450399    1.821083   -1.932542
 74           0        3.127260   -0.157262    3.519908
 74           0       -3.066345    0.048793   -3.538170
 74           0        2.264724   -2.811086   -1.920137
 74           0       -2.350877    2.910505    1.855619
 74           0        6.358266    1.364367   -0.012808
 74           0       -6.392381   -1.357181   -0.002132
 74           0        5.498162   -1.867156   -1.859803
 74           0       -5.469860    1.812091    1.815685
 74           0        3.990339    3.061227   -1.685828
 74           0       -3.955536   -3.073393    1.612538
  1           0        1.640922    1.540200   -2.629161

-W -P Co 0
lanl2dz
 ****
 9 10 11 12 21 22 45 46 61 62 69 70 71 72 73 74
6-31g(d,p)
****
-H 0
6-31g(d,p)
****
 13 14 15 16 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 47 48 49 50 51 52 53 54 55 56 57 58 59 60 63 64 65 66 67 68 75 76 77 78
6-31g
****

-W -P Co 0
lanl2dz



