%mem=120GB
%nproc=20
%chk=Co3WCo2H2O_11_17symmwithsymmbvshiftnoshift.chk
#p scfcyc=1000 optcyc=300 guess=(read) opt freq ub3lyp
genECP scrf=(solvent=h2o,pcm)   

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

-11 17
  74           0       -0.047682   -0.104270   -1.572289
  27           0        0.025873    0.074383    1.668011
  27           0        0.809245   -2.692603    0.246344
  27           0       -0.777945    2.687561   -0.045842
   1           0        0.468747    4.818385   -0.985746
   1           0       -0.564666   -4.802995    1.053393
   1           0       -0.477374   -4.848252   -0.521241
   1           0        0.535359    4.914384    0.582541
   8           0        1.457587   -0.253287    3.114461
   8           0       -1.335752    0.239674   -2.810638
   8           0       -0.670839   -1.878112   -1.332675
   8           0        0.688301    2.134867    1.434625
   8           0        5.572962    2.340580   -0.162118
   8           0       -5.521620   -2.337142    0.079970
   8           0        2.451742    2.199319    3.526862
   8           0       -2.280757   -2.083764   -3.451930
   8           0        3.132540    0.056391    5.326591
   8           0       -2.908240    0.008561   -5.230164
   8           0        3.351920    1.068817    1.460905
   8           0       -3.447394   -1.085909   -1.487083
   8           0        1.183029   -0.622299    0.002238
   8           0       -1.073695    0.603216   -0.089335
   8           0        3.429215    0.915720   -1.499135
   8           0       -3.346886   -0.925128    1.664851
   8           0        4.029501   -1.585329    0.090274
   8           0       -4.115880    1.625431   -0.030130
   8           0        2.508791    3.202938   -0.154215
   8           0       -2.505840   -3.131027    0.139365
   8           0        2.298723    1.736670   -3.620900
   8           0       -2.380562   -1.866805    3.766314
   8           0        3.747466   -1.664524   -2.758404
   8           0       -3.896578    1.653458    2.833793
   8           0        4.242070   -4.073783    0.233284
   8           0       -4.236210    4.108176   -0.160382
   8           0        6.145279    0.228552    1.185495
   8           0       -6.158802   -0.199439   -1.334810
   8           0        7.000179    2.722815    2.295519
   8           0       -6.896370   -2.729014   -2.365759
   8           0        4.938622    1.184002    3.436746
   8           0       -4.866341   -1.172559   -3.562933
   8           0        4.267628    3.374835    1.933834
   8           0       -4.177063   -3.431027   -2.065427
   8           0        1.515901    4.294808   -2.511771
   8           0       -1.693084   -4.402570    2.497362
   8           0        0.700334    1.777089   -1.499514
   8           0       -0.656494   -1.970363    1.622319
   8           0        4.159124    3.151994   -2.362895
   8           0       -4.239820   -3.191712    2.274452
   8           0        6.895472    2.493283   -2.666498
   8           0       -6.958269   -2.485197    2.557477
   8           0        6.160903    0.083136   -1.360794
   8           0       -6.094624   -0.106579    1.229313
   8           0        5.902830   -2.586636   -1.277275
   8           0       -6.011422    2.639886    1.287886
   8           0        8.156184   -1.455085    0.006487
   8           0       -8.140837    1.428436   -0.060956
   8           0        5.979500   -2.462751    1.471806
   8           0       -5.953426    2.469792   -1.499200
   8           0        4.381103   -4.196387    3.080969
   8           0       -4.279960    4.180169   -2.992715
   8           0        2.222342   -3.061028    1.707748
   8           0       -2.153883    3.048139   -1.548979
   8           0       -1.502218   -4.494631   -2.070292
   8           0        1.702169    4.642450    2.106642
   8           0        2.878877   -0.529426   -5.194738
   8           0       -3.097281    0.436797    5.297402
   8           0        4.823093    0.793085   -3.605348
   8           0       -4.931785   -0.861744    3.607510
   8           0        1.344190   -0.491976   -2.744134
   8           0       -1.410015    0.564353    3.072905
   8           0        2.137619   -3.221199   -1.242486
   8           0       -2.194060    3.187087    1.375859
   8           0        0.053713   -4.712393    0.293805
   8           0       -0.068553    4.734497   -0.169538
   8           0        4.242580   -4.496219   -2.587046
   8           0       -4.335190    4.476743    2.645106
   8           0        3.924623   -1.368396    2.975790
   8           0       -3.781520    1.350718   -2.889720
  27           0        2.988027   -0.066311    0.051144
  27           0       -3.002518    0.053053    0.035815
  74           0        3.101477    0.258553    3.573636
  74           0       -3.194139   -0.319424   -3.521876
  74           0        3.913121   -3.174015   -1.460865
  74           0       -3.972683    3.132212    1.549800
  74           0        2.294876    2.790673   -1.980227
  74           0       -2.244576   -2.751813    2.105381
  74           0        5.485223    1.738774   -1.929433
  74           0       -5.449316   -1.737556    2.031413
  74           0        3.131789   -0.053006   -3.520867
  74           0       -3.059186    0.096928    3.558600
  74           0        2.264222    2.981653    1.804680
  74           0       -2.376485   -2.986457   -1.717151
  74           0        6.401390   -1.330514    0.035265
  74           0       -6.376525    1.363511   -0.030480
  74           0        5.504973    1.936127    1.803270
  74           0       -5.491281   -1.882103   -1.714965
  74           0        4.001589   -2.971144    1.866236
  74           0       -3.934805    2.987817   -1.728978

-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




