%nprocshared=32
%mem=96GB
#p opt=(ts,calcfc,noeigentest,modredundant,maxstep=3)  FREQ   genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6       -1.291657000     -5.064931000      0.671745000
1       -0.488441000     -5.759665000      0.903438000
6       -2.575941000     -5.483096000      0.430319000
1       -2.816154000     -6.544585000      0.469111000
6       -0.982268000     -3.675647000      0.614729000
6       -3.587399000     -4.556883000      0.126568000
1       -4.598881000     -4.896167000     -0.076764000
6       -3.246299000     -3.218332000      0.088886000
6       -4.200427000     -2.136478000     -0.228017000
6       -5.556803000     -2.360766000     -0.454035000
1       -5.960172000     -3.367829000     -0.392743000
6       -6.391006000     -1.292782000     -0.749276000
1       -7.451203000     -1.462225000     -0.925718000
6       -5.857342000     -0.011933000     -0.812409000
1       -6.473003000      0.853804000     -1.040732000
6       -4.501466000      0.148999000     -0.571777000
1       -4.030766000      1.130495000     -0.605100000
6       -1.506276000      1.263466000     -0.036391000
6       -1.652221000      2.156785000      1.033550000
6       -1.712448000      3.527789000      0.811500000
6       -1.615509000      4.030306000     -0.486063000
6       -1.453224000      3.159549000     -1.559184000
6       -1.396066000      1.787005000     -1.330024000
7       -1.982924000     -2.805497000      0.335685000
7       -3.693796000     -0.878832000     -0.289425000
8        0.198993000     -3.232438000      0.815818000
46      -1.625768000     -0.723601000      0.189944000
6       -1.689342000      5.507341000     -0.678439000
9       -1.582846000      5.868886000     -1.962686000
9       -2.850322000      6.010132000     -0.222804000
9       -0.719723000      6.148644000     -0.005787000
1       -1.269759000      1.115616000     -2.181891000
1       -1.370397000      3.551172000     -2.571384000
1       -1.833597000      4.216556000      1.648415000
1       -1.723650000      1.782649000      2.055453000
6        2.337149000      0.824331000      0.293017000
6        0.434933000     -0.604168000      0.824712000
6        0.595282000     -0.249089000      2.180564000
6        1.588893000      0.625636000      2.585925000
1        3.036889000      1.211192000     -0.447750000
1       -0.074963000     -0.686169000      2.923401000
6        1.340063000     -0.055612000     -0.102667000
6        2.468828000      1.171908000      1.642665000
1        1.254707000     -0.322507000     -1.157319000
1        0.198522000     -1.894773000      0.718444000
1        1.719304000      0.897160000      3.631759000
6        3.542142000      2.088201000      2.133628000
8        3.673106000      2.305984000      3.326640000
6        4.472215000      2.717339000      1.131253000
1        5.102816000      3.450826000      1.641918000
1        5.126245000      1.945038000      0.675404000
1        3.922670000      3.211026000      0.317798000
6        5.560849000     -1.162416000      0.209859000
6        6.324168000     -0.699989000     -0.870335000
6        4.418404000     -1.908747000     -0.051720000
6        5.964141000     -0.981394000     -2.183923000
6        4.036552000     -2.223852000     -1.362553000
6        4.815494000     -1.748274000     -2.412931000
1        7.220746000     -0.105966000     -0.674198000
1        3.788856000     -2.239206000      0.779425000
1        4.523422000     -1.973243000     -3.441940000
6        5.959098000     -0.823987000      1.613911000
1        5.210371000     -1.157993000      2.342705000
1        6.919239000     -1.282016000      1.893052000
1        6.070976000      0.272646000      1.724041000
6        2.819816000     -3.061626000     -1.613460000
1        2.560996000     -3.089824000     -2.679863000
1        2.978956000     -4.098361000     -1.283819000
1        1.944814000     -2.701222000     -1.055046000
6        6.779102000     -0.482651000     -3.340313000
1        7.648377000      0.096280000     -3.004304000
1        7.150560000     -1.312669000     -3.957574000
1        6.185483000      0.162571000     -4.003536000

B 37 45 B
B 36 55 B

Pd     0
S   1   1.00
      2.7870000              1.0000000
S   1   1.00
      1.9650000              1.0000000
S   1   1.00
      0.6243000              1.0000000
S   1   1.00
      0.1496000              1.0000000
S   1   1.00
      0.0436000              1.0000000
P   1   1.00
      5.9990000              1.0000000
P   1   1.00
      1.4430000              1.0000000
P   1   1.00
      0.5264000              1.0000000
P   1   1.00
      0.0899000              1.0000000
P   1   1.00
      0.0262000              1.0000000
D   2   1.00
      6.0910000              0.0376146
      1.7190000              0.5200479
D   1   1.00
      0.6056000              1.0000000
D   1   1.00
      0.1883000              1.0000000
F   1   1.00
      1.4720000              1.0000000
****
C F H O N 0
6-31G*
****

PD     0
PD-ECP     3     28
f-ul potential
  5
0    598.3336444             -0.0563177
1    162.4298290            -20.1288036
2     51.5714771           -105.8197923
2     16.4888260            -42.5733345
2      5.8287656             -3.6165086
s-ul potential
  5
0     73.3806304              3.0003651
1     14.7550438             32.4350093
2     17.8350204            459.0830383
2     12.7111477           -868.0629029
2      9.3292063            514.4726098
p-ul potential
  5
0     55.6689877              4.9593099
1     64.2337771             21.1711029
2     17.6254952            605.0560092
2     11.9058155           -726.9641846
2      8.5100832            396.3274883
d-ul potential
  5
0     49.9994728              3.0508745
1     39.7477547             22.2506580
2     11.4321366            674.8357698
2      9.1790080          -1040.8554048
2      7.5624429            505.9375147


















































