%nprocshared=24
%mem=120GB
#p opt freq=noraman b3lyp/genecp
scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3

Pd complexes nucleophiles      

0 1
 Pd                 0.00370157    0.65153289   -0.00209012
 P                  0.00719899   -1.54402244   -0.00405964
 P                 -0.00000880    2.98152900    0.00000000
 C                  0.84147561    3.58819523    1.49541301
 C                  2.21635447    3.82243572    1.47572371
 C                  0.11108056    3.81945918    2.66136753
 C                  2.86117236    4.28770360    2.62211244
 H                  2.79204599    3.64049942    0.55669092
 C                  0.75575483    4.28416360    3.80765803
 H                 -0.97300796    3.63507362    2.67647597
 C                  2.13130921    4.51800842    3.78808037
 H                  3.94523906    4.47154356    2.60649048
 H                  0.18048334    4.46587870    4.72708104
 H                  2.63959663    4.88413967    4.69189912
 C                 -1.71679231    3.58547834   -0.01730788
 C                 -2.56745007    3.30017320    1.05064834
 C                 -2.18177308    4.33434863   -1.09869406
 C                 -3.88338371    3.76343480    1.03727816
 H                 -2.20094103    2.71022143    1.90315691
 C                 -3.49751788    4.79712955   -1.11234891
 H                 -1.51071876    4.55949351   -1.94040072
 C                 -4.34866785    4.51125220   -0.04415679
 H                 -4.55400138    3.53768249    1.87903205
 H                 -3.86458455    5.38682461   -1.96488520
 H                 -5.38607277    4.87590101   -0.05505567
 C                  0.87239207    3.59091039   -1.47647250
 C                  0.61917979    3.01763653   -2.72258195
 C                  1.79410598    4.63192849   -1.36186587
 C                  1.28788361    3.48507776   -3.85430865
 H                 -0.10752101    2.19735299   -2.81304565
 C                  2.46303703    5.09899109   -2.49320172
 H                  1.99324608    5.08401291   -0.37929927
 C                  2.21007325    4.52510879   -3.73975095
 H                  1.08860067    3.03239206   -4.83645107
 H                  3.19015005    5.91904627   -2.40313241
 H                  2.73765470    4.89318285   -4.63164545
 C                 -0.77210364   -2.47766454    1.34997132
 C                 -1.11362242   -3.81761947    1.16712208
 C                 -1.02739419   -1.85309531    2.57109781
 C                 -1.71079916   -4.53319675    2.20529380
 H                 -0.91213871   -4.31005055    0.20480260
 C                 -1.62485738   -2.56830575    3.60890742
 H                 -0.75763780   -0.79670296    2.71511484
 C                 -1.96697819   -3.90869165    3.42578035
 H                 -1.98062781   -5.58936343    2.06056564
 H                 -1.82688906   -2.07613497    4.57132493
 H                 -2.43824902   -4.47247807    4.24391555
 C                 -0.77385636   -2.47523748   -1.35875189
 C                 -2.13686885   -2.32446539   -1.61372813
 C                 -0.00898645   -3.33954989   -2.14255541
 C                 -2.73535312   -3.03823480   -2.65239133
 H                 -2.73971844   -1.64300562   -0.99621070
 C                 -0.60735480   -4.05353961   -3.18068402
 H                  1.06575066   -3.45791416   -1.94154728
 C                 -1.97105744   -3.90306986   -3.43542018
 H                 -3.81010404   -2.91973006   -2.85266329
 H                 -0.00492636   -4.73544477   -3.79824507
 H                 -2.44284638   -4.46617919   -4.25372305
 C                  1.57284721   -2.47199993   -0.00590420
 C                  1.84661652   -3.38027739    1.01665658
 C                  2.49899723   -2.27517658   -1.03055859
 C                  3.04676174   -4.09169843    1.01492451
 H                  1.11655527   -3.53570762    1.82411855
 C                  3.69908248   -2.98604227   -1.03210161
 H                  2.28269107   -1.55927698   -1.83689204
 C                  3.97316531   -3.89432602   -0.00881486
 H                  3.26263356   -4.80712757    1.82164769
 H                  4.42964516   -2.83063186   -1.83920886
 H                  4.91942835   -4.45457735   -0.00991074

-H -C -N -O -P -B -S -Al -Cl -F -He -Si -As -Se 0
6-311+g*
****
-Pd  0
sdd
****
-Br     0
S   2   1.00
      1.1590000             -3.0378769
      0.7107000              3.3703735
S   1   1.00
      0.1905000              1.0000000
P   2   1.00
      2.6910000             -0.1189800
      0.4446000              1.0424471
P   1   1.00
      0.1377000              1.0000000
P   1   1.00
      0.0376                 1.0
D   1   1.00
      0.4340                 1.0
****

-BR     0
BR-ECP     3     28
f potential
  4
1    213.6143969            -28.0000000
2     41.0585380           -134.9268852
2      8.7086530            -41.9271913
2      2.6074661             -5.9336420
s-f potential
  4
0     54.1980682              3.0000000
1     32.9053558             27.3430642
2     13.6744890            118.8028847
2      3.0341152             43.4354876
p-f potential
  5
0     54.2563340              5.0000000
1     26.0095593             25.0504252
2     28.2012995             92.6157463
2      9.4341061             95.8249016
2      2.5321764             26.2684983
d-f potential
  5
0     87.6328721              3.0000000
1     61.7373377             22.5533557
2     32.4385104            178.1241988
2      8.7537199             76.9924162
2      1.6633189              9.4818270
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd



