%mem=120GB
%nproc=20
%chk=Co3WCo2H2O_12_25.chk
#p scfcyc=1000 optcyc=300 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

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

-12 25
  26           0        0.024   -0.010    1.553
  26           0        0.024   -0.010   -1.553
  27           0        0.830    2.638    0.000
  27           0       -0.786   -2.674   -0.000
   1           0        0.516   -4.840    0.785
   1           0       -0.479    4.858   -0.782
   1           0       -0.479    4.858    0.783
   1           0        0.516   -4.839   -0.788
   8           0        1.387    0.384   -2.946
   8           0       -1.403   -0.376    2.941
   8           0       -0.685    1.996    1.472
   8           0        0.663   -1.969   -1.463
   8           0        5.470   -2.320   -0.000
   8           0       -5.542    2.327    0.000
   8           0        2.323   -2.019   -3.609
   8           0       -2.372    2.003    3.581
   8           0        3.001    0.198   -5.253
   8           0       -2.992   -0.226    5.260
   8           0        3.367   -1.024   -1.566
   8           0       -3.374    1.013    1.473
   8           0        1.098    0.617    0.000
   8           0       -1.194   -0.622   -0.000
   8           0        3.366   -1.025    1.565
   8           0       -3.373    1.013   -1.473
   8           0        4.135    1.623    0.000
   8           0       -4.046   -1.578   -0.000
   8           0        2.503   -3.187   -0.000
   8           0       -2.510    3.246    0.000
   8           0        2.323   -2.021    3.608
   8           0       -2.372    2.004   -3.580
   8           0        3.853    1.505    2.858
   8           0       -3.846   -1.517   -2.866
   8           0        4.312    4.112    0.001
   8           0       -4.275   -4.075   -0.000
   8           0        6.110   -0.168   -1.283
   8           0       -6.146    0.166    1.280
   8           0        6.901   -2.639   -2.456
   8           0       -6.933    2.629    2.479
   8           0        4.860   -1.030   -3.545
   8           0       -4.854    1.006    3.500
   8           0        4.184   -3.323   -2.162
   8           0       -4.209    3.295    2.144
   8           0        1.580   -4.496    2.284
   8           0       -1.600    4.508   -2.317
   8           0        0.663   -1.970    1.462
   8           0       -0.685    1.997   -1.471
   8           0        4.185   -3.324    2.161
   8           0       -4.209    3.296   -2.143
   8           0        6.901   -2.640    2.455
   8           0       -6.934    2.629   -2.478
   8           0        6.110   -0.168    1.282
   8           0       -6.146    0.166   -1.279
   8           0        6.022    2.530    1.392
   8           0       -5.967   -2.516   -1.373
   8           0        8.164    1.354    0.000
   8           0       -8.169   -1.408   -0.000
   8           0        6.023    2.531   -1.390
   8           0       -5.967   -2.517    1.373
   8           0        4.386    4.321   -2.827
   8           0       -4.343   -4.341    2.837
   8           0        2.228    3.173   -1.453
   8           0       -2.204   -3.163    1.461
   8           0       -1.600    4.507    2.318
   8           0        1.580   -4.495   -2.287
   8           0        3.001    0.195    5.253
   8           0       -2.992   -0.225   -5.260
   8           0        4.861   -1.032    3.545
   8           0       -4.853    1.007   -3.499
   8           0        1.387    0.383    2.946
   8           0       -1.403   -0.375   -2.943
   8           0        2.228    3.171    1.454
   8           0       -2.204   -3.163   -1.462
   8           0        0.102    4.760    0.000
   8           0       -0.067   -4.752   -0.001
   8           0        4.385    4.320    2.830
   8           0       -4.343   -4.341   -2.838
   8           0        3.854    1.507   -2.857
   8           0       -3.847   -1.518    2.866
  27           0        2.991    0.050    0.000
  27           0       -2.974   -0.056   -0.000
  74           0        3.056   -0.104   -3.502
  74           0       -3.052    0.098    3.521
  74           0        4.005    3.053    1.641
  74           0       -3.978   -3.062   -1.663
  74           0        2.245   -2.880    1.894
  74           0       -2.243    2.900   -1.884
  74           0        5.421   -1.849    1.881
  74           0       -5.461    1.856   -1.877
  74           0        3.055   -0.107    3.502
  74           0       -3.051    0.099   -3.521
  74           0        2.246   -2.879   -1.896
  74           0       -2.243    2.899    1.884
  74           0        6.392    1.304    0.000
  74           0       -6.406   -1.297   -0.000
  74           0        5.421   -1.848   -1.881
  74           0       -5.461    1.856    1.878
  74           0        4.005    3.054   -1.639
  74           0       -3.978   -3.062    1.663

-W -P -Co -Fe 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 -Fe 0
lanl2dz



