%mem=50GB
%chk=Co3WCo2OHfrom25_12_26.chk
#p scfcyc=1000 optcyc=300 opt freq b3lyp  
genECP scrf=(solvent=h2o,pcm)   

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

-12 26
 26           0        0.027755   -0.067190    1.604008
 26           0        0.009404   -0.053345   -1.582634
 27           0        0.771616    2.629000    0.007873
 27           0       -0.787957   -2.716522    0.011018
  1           0       -0.472743    4.852972   -0.758950
  1           0       -0.465187    4.841135    0.814366
  8           0        1.370466    0.362546   -2.933230
  8           0       -1.390707   -0.444344    2.936553
  8           0       -0.676360    1.913200    1.463305
  8           0        0.680526   -2.005420   -1.430852
  8           0        5.546465   -2.309212   -0.004868
  8           0       -5.512895    2.319801    0.026606
  8           0        2.341387   -2.011928   -3.552525
  8           0       -2.335334    1.938897    3.595556
  8           0        2.947545    0.193935   -5.264196
  8           0       -2.971435   -0.291471    5.264182
  8           0        3.365465   -1.020366   -1.464656
  8           0       -3.350748    0.977698    1.477422
  8           0        1.148062    0.558416    0.007494
  8           0       -1.157376   -0.730001    0.004646
  8           0        3.367436   -1.011312    1.470524
  8           0       -3.362043    1.005430   -1.455246
  8           0        4.016221    1.578562   -0.014469
  8           0       -4.064351   -1.551468   -0.011931
  8           0        2.503920   -3.279800    0.026369
  8           0       -2.476790    3.229203    0.033812
  8           0        2.382958   -1.966563    3.582895
  8           0       -2.340641    2.005979   -3.553587
  8           0        3.837693    1.532871    2.855050
  8           0       -3.897443   -1.475715   -2.911713
  8           0        4.206744    4.077599   -0.029150
  8           0       -4.246238   -4.056093   -0.043434
  8           0        6.130175   -0.146494   -1.302751
  8           0       -6.138688    0.155052    1.291290
  8           0        6.919576   -2.613092   -2.489167
  8           0       -6.892577    2.619029    2.509693
  8           0        4.819602   -1.021416   -3.508827
  8           0       -4.823796    0.971567    3.512000
  8           0        4.198521   -3.299289   -2.127850
  8           0       -4.163146    3.260442    2.176192
  8           0        1.731830   -4.492093    2.509787
  8           0       -1.541151    4.482654   -2.273269
  8           0        0.659454   -2.037692    1.492419
  8           0       -0.687850    1.929531   -1.425709
  8           0        4.234381   -3.269392    2.149878
  8           0       -4.168648    3.301660   -2.105497
  8           0        6.950913   -2.574429    2.471184
  8           0       -6.901836    2.668755   -2.444730
  8           0        6.132020   -0.130751    1.256129
  8           0       -6.148962    0.179464   -1.276699
  8           0        5.931766    2.553294    1.342860
  8           0       -5.965389   -2.506762   -1.384765
  8           0        8.138040    1.461346   -0.034300
  8           0       -8.159672   -1.410428    0.007460
  8           0        5.915077    2.534976   -1.403059
  8           0       -5.947931   -2.535291    1.356295
  8           0        4.251503    4.335935   -2.868150
  8           0       -4.293865   -4.380876    2.778242
  8           0        2.147057    3.104310   -1.481874
  8           0       -2.191876   -3.098477    1.418593
  8           0       -1.534924    4.441569    2.361429
  8           0        1.602444   -4.505396   -2.338166
  8           0        2.995916    0.257569    5.258399
  8           0       -2.970728   -0.181775   -5.269955
  8           0        4.855889   -0.973258    3.493740
  8           0       -4.836375    1.050477   -3.491285
  8           0        1.391433    0.385702    2.940150
  8           0       -1.417502   -0.406622   -2.924122
  8           0        2.163867    3.125474    1.460218
  8           0       -2.221621   -3.016782   -1.498240
  8           0        0.105348    4.727310    0.024646
  8           0       -0.282214   -4.447732   -0.166536
  8           0        4.286191    4.366952    2.807707
  8           0       -4.298988   -4.310257   -2.880792
  8           0        3.814554    1.500865   -2.886299
  8           0       -3.851088   -1.551018    2.865779
 27           0        2.963486    0.053450    0.003081
 27           0       -2.947285   -0.079191   -0.002055
 74           0        3.031609   -0.118319   -3.527678
 74           0       -3.040801    0.048223    3.531935
 74           0        3.941531    3.076127    1.644242
 74           0       -3.995070   -3.018779   -1.706519
 74           0        2.268586   -2.922075    1.910218
 74           0       -2.224522    2.891166   -1.850623
 74           0        5.472011   -1.820702    1.870404
 74           0       -5.443541    1.868429   -1.855725
 74           0        3.061079   -0.080990    3.525635
 74           0       -3.052068    0.121929   -3.531449
 74           0        2.264888   -2.925203   -1.861739
 74           0       -2.213253    2.855622    1.912693
 74           0        6.378859    1.334272   -0.024406
 74           0       -6.400900   -1.285643   -0.002116
 74           0        5.458194   -1.836414   -1.875531
 74           0       -5.433839    1.836382    1.898070
 74           0        3.922097    3.056890   -1.687316
 74           0       -3.984504   -3.070302    1.629909
  1           0        0.254988   -4.647835   -0.962047

-W -P -Co -Fe 0
lanl2dz
 ****
 7 8 9 10 19 20 43 44 59 60 67 68 69 70 71 72
6-31g(d,p)
****
-H 0
6-31g(d,p)
****
 11 12 13 14 15 16 17 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 45 46 47 48 49 50 51 52 53 54 55 56 57 58 61 62 63 64 65 66 73 74 75 76
6-31g
****

-W -P -Co -Fe 0
lanl2dz



