! easymecp: with_freq=yes
%nprocshared=12
%mem=24GB
%chk=B-3-O2-bis.chk
#p  freq=projected  guess(read) genecp scrf=(smd,solvent=chloroform) nosymm
pop=full cphf=maxinv=12000 gfinput gfprint um06
scf=(maxcyc=400,xqc)

MECP

0 3
 46           -3.6420644     -0.3172662      1.7598016
 6            -5.3776790     -1.4058258     -0.4192894
 6            -5.2236451      0.8320330     -0.5099800
 6            -6.2788707     -0.9610492     -1.4976287
 6            -6.1694371      0.4277107     -1.5659283
 6            -7.1093369     -1.6654813     -2.3552699
 6            -6.8846838      1.1664255     -2.4951116
 6            -7.8325688     -0.9286401     -3.2968486
 1            -7.1945972     -2.7496442     -2.2953731
 6            -7.7195735      0.4640057     -3.3674933
 1            -6.7980622      2.2511874     -2.5413562
 1            -8.4963943     -1.4452300     -3.9884097
 1            -8.2929271      1.0076358     -4.1171889
 7            -3.5741968     -2.4178415      1.6498112
 6            -4.3581501     -3.1574157      0.8208692
 6            -2.6844241     -3.0553973      2.4422559
 6            -4.2799419     -4.5651450      0.8527545
 6            -2.5504249     -4.4281904      2.4886897
 1            -2.0578435     -2.4225164      3.0626372
 6            -3.3834855     -5.2045829      1.6813656
 1            -4.9397944     -5.1145944      0.1857247
 1            -1.8106291     -4.8713466      3.1500125
 1            -3.3220888     -6.2911733      1.6964767
 7            -3.5662866      1.7880460      1.7137965
 6            -2.8378781      2.4021182      2.6710505
 6            -4.1552466      2.5462919      0.7505616
 6            -2.6485950      3.7682291      2.7274369
 1            -2.3899746      1.7490906      3.4167055
 6            -3.9863085      3.9468831      0.7614943
 6            -3.2370514      4.5618237      1.7411812
 1            -2.0508645      4.1941309      3.5288214
 1            -4.4734067      4.5112252     -0.0299301
 1            -3.1112334      5.6429487      1.7440746
 6            -6.2059385      0.0170429      3.2279941
 1            -5.7479804      0.5530303      4.0551662
 1            -6.8143708      0.5660740      2.5125429
 1            -6.3259233     -1.0615569      3.3033881
 7            -4.9559364      2.0738975     -0.2583526
 7            -5.2411923     -2.6534397     -0.1012798
 7            -4.7605543     -0.3005718      0.1033094
 8            -3.2207139     -0.7930993      4.5024325
 8            -2.5745193     -0.3035500      3.4973024

-C -H -N -O
6-31+g(d)
******
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  
****

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  









