%mem=120GB
%nproc=20
#p scf=xqc optcyc=800 opt=(calcfc,noeigentest,ts) freq b3lyp/genecp scrf=(solvent=h2o,pcm)
 
POM FeII soriano

-5 2
   8           0       -0.837544    1.002721    0.986455
  27           0       -2.287055    0.300814    2.560507
   8           0       -1.230741    1.705393    3.485020
  74           0        0.067070    2.572670    2.587186
   8           0       -1.224358    3.521285    1.479221
  74           0       -2.442516    2.660161    0.266340
   8           0       -3.292549    1.774876    1.609996
  15           0       -0.012975    0.025604    0.059792
   8           0       -1.004229   -0.874786   -0.790731
  74           0       -2.648374   -0.031183   -2.360763
   8           0       -3.476386   -1.385336   -1.303869
  74           0       -2.659503   -2.405452    0.175690
   8           0       -1.670580   -3.316467   -1.341760
  74           0       -0.337526   -2.583136   -2.434817
   8           0        0.997028   -3.073926   -1.128072
  74           0        2.410753   -2.664139    0.106300
   8           0        1.423537   -3.385401    1.520517
  74           0        0.040167   -2.427252    2.667592
   8           0       -1.201481   -2.977137    1.277919
   8           0        0.542284    3.815683    3.683499
   8           0        1.351543    2.943029    1.066408
  74           0        2.618610    2.435069   -0.202143
   8           0        3.360865    1.308251   -1.620354
  74           0        2.426952   -0.064507   -2.586243
   8           0        1.410344    1.350243   -3.413200
  74           0        0.083894    2.479476   -2.538231
   8           0        1.590780    3.271967   -1.607883
   8           0        1.384290    1.179164    2.958595
  74           0        2.649585   -0.156171    2.458318
   8           0        3.381470   -1.594813    1.391689
   8           0        3.886167    3.580186    0.008657
   8           0        0.911888    0.859094   -0.925640
   8           0        3.127124    1.037710    1.026477
   8           0       -0.205976    3.660161   -3.756472
   8           0       -1.222384    1.135273   -2.951273
   8           0       -1.051682    3.001020   -1.145577
   8           0        3.923799    0.101750    3.583365
   8           0        0.899882   -0.916922    0.952185
   8           0        1.615448   -1.492988    3.362606
   8           0       -3.875751    0.294226   -3.520321
   8           0       -2.979836    1.283923   -1.030818
   8           0       -1.677460   -1.465583   -3.245575
   8           0       -3.538833    3.937657   -0.102040
   8           0       -0.130224   -3.796029   -3.637162
   8           0        0.974918   -1.253546   -2.969072
   8           0       -3.865724   -3.607252    0.451567
   8           0       -3.088702   -1.096741    1.345123
   8           0       -0.181945   -3.640389    3.874216
   8           0       -1.073232   -1.113617    3.164847
   8           0        3.553674   -3.905823   -0.226709
   8           0        2.890075   -1.308200   -1.213358
   8           0        3.555719   -0.441883   -3.828826
   8           0       -3.416108    0.043039    4.018517
   8           0       -5.196134    0.071769    4.104168
   1           0       -5.275016    0.977504    4.443178
   1           0       -5.385983    0.124480    3.089049
   8           0       -5.480805    0.210821    1.573884
   1           0       -4.834917   -0.494527    1.347586
   1           0       -4.898662    0.997726    1.456818

-W -P -Co 0 
lanl2dz
****
-H 0 
6-31g(d,p)
****
1 3 7 47 49 53 54 57 0   
6-31g(d,p)
****
5 9 11 13 15 17 19 20 21 23 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 50 51 52 0   
6-31g
****

-W -P -Co 0 
lanl2dz




