%nprocshared=32
%mem=96GB
#p  opt=(modredundant,maxstep=1,calcfc) freq  genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6       -5.241928367     -1.272555000      0.061283899
1       -5.814300367     -2.202493633      0.084784899
6       -5.847277000     -0.053040633      0.052381734
1       -6.933602000      0.027525367      0.068753202
6       -3.803616367     -1.401368367      0.033606431
6       -5.069226633      1.121759000      0.014613468
1       -5.550460266      2.096815000      0.004596670
6       -3.695558633      0.984670633     -0.002505367
6       -2.799211633      2.155409633     -0.035385899
6       -3.269891266      3.472826633     -0.028354633
1       -4.337572266      3.668941633     -0.003784468
6       -2.376676266      4.529311633     -0.045233532
1       -2.743513266      5.553628633     -0.037327266
6       -1.012517266      4.267097266     -0.068136697
1       -0.271022266      5.061405266     -0.076891963
6       -0.598415633      2.946000266     -0.072862330
1        0.457118367      2.686065266     -0.092885862
6        1.011595367      0.289986633      0.046790963
6        1.714898266      0.381578266      1.254075697
6        3.067121266      0.695551633      1.256296165
6        3.730846367      0.932536367      0.051787899
6        3.037757468      0.862374101     -1.156024468
6        1.681489468      0.551676367     -1.154797936
7       -3.077532000     -0.220567734      0.003769431
7       -1.462878633      1.919909266     -0.059077431
8       -3.237118101     -2.507517734      0.024647697
46      -0.941262633     -0.109606734      0.042876862
6        5.184576367      1.258990367      0.102740367
9        5.703388101      1.528691734     -1.100084266
9        5.427530633      2.325771000      0.886917734
9        5.901771000      0.250772000      0.625440367
1        1.143519569      0.506806734     -2.101381670
1        3.554974202      1.056485835     -2.091287101
1        3.613139532      0.764263266      2.194108899
1        1.203895532      0.204211165      2.202750963
6        1.987896165     -3.018436532     -0.369161431
6        1.269503495     -2.698107596     -2.654461963
6       -0.030222404     -2.455389862     -2.218551394
6       -0.328986835     -2.471169596     -0.856962660
1        2.784509266     -3.217875367      0.352140367
1       -0.827262872     -2.276065761     -2.937591559
6        2.275657596     -2.981590431     -1.727177165
6        0.690510633     -2.739891798      0.072378138
1        3.291027862     -3.163665532     -2.070918000
1        1.502100660     -2.681125862     -3.717964330
1       -1.379589835     -2.414644899     -0.518327559
6        0.350809835     -2.614719468      1.511313239
8       -0.483133000     -1.786434505      1.866604542
6        1.083210239     -3.454034835      2.513031569
1        0.567789808     -3.417856404      3.475789037
1        1.197904973     -4.491842101      2.176888734
1        2.093620872     -3.038490367      2.645201734

B 27 48 B
B 27 39 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





















































