! def2-SVPD def2/JK def2/J def2-SVPD/C PBE rijcosx rhf hcore XYZFile VeryTightSCF freq cpcm(water) D3 defgrid3

%freq QuasiRRHO true
end

%scf
  CNVSOSCF TRUE
  SCFmode Direct
  SOSCFStart 0.01
  AutoTRAH true
  Maxiter 800
  UseCheapInts true
  DirectResetFreq 5
end

%MaxCore 10000                                        
%pal
nprocs 9                                       
end

%basis
  NewGTO La 
S 2
1 3.0726097 0.49908249
2 1.8074175 -1.4940047
S 1
1 1.0631868 1.0
S 1
1 0.36751856 1.0
S 1
1 0.15000000 1.0
S 1
1 0.034707994 1.0
S 1
1 0.0074193141 1.0
P 2
1 3.6285927 0.093502512
2 2.1344663 -0.33431269
P 1
1 0.68695878 1.0
P 1
1 0.32913905 1.0
P 1
1 0.15000000 1.0
P 1
1 0.060241305 1.0
D 2
1 1.4998229 -0.080321192
2 0.88224877 0.092893357
D 1
1 0.40189112 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052124881 1.0  
  end
  NewGTO Ce 
S 2
1 3.2534371 0.48600382
2 1.9137865 -1.4548220
S 1
1 1.1257568 1.0
S 1
1 0.38164386 1.0
S 1
1 0.15000000 1.0
S 1
1 0.035495211 1.0
S 1
1 0.0075905585 1.0
P 2
1 3.8546976 0.091997621
2 2.2674692 -0.32712098
P 1
1 0.70657556 1.0
P 1
1 0.33368347 1.0
P 1
1 0.15000000 1.0
P 1
1 0.060316154 1.0
D 2
1 1.5685462 -0.085035655
2 0.92267423 0.12137879
D 1
1 0.40094958 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052433804 1.0
  end
  NewGTO Pr 
S 2
1 3.4335806 0.48261194
2 2.0197533 -1.4452299
S 1
1 1.1880902 1.0
S 1
1 0.39542919 1.0
S 1
1 0.15000000 1.0
S 1
1 0.036342926 1.0
S 1
1 0.0077746712 1.0
P 2
1 4.0875024 0.089540782
2 2.4044132 -0.31715668
P 1
1 0.72504692 1.0
P 1
1 0.33819865 1.0
P 1
1 0.15000000 1.0
P 1
1 0.060070483 1.0
D 2
1 1.6503734 -0.085902850
2 0.97080789 0.13381816
D 1
1 0.40346939 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052454866 1.0 
  end
  NewGTO Nd 
S 2
1 3.6212888 0.48222664
2 2.1301699 -1.4400189
S 1
1 1.2530411 1.0
S 1
1 0.41004614 1.0
S 1
1 0.15000000 1.0
S 1
1 0.037193172 1.0
S 1
1 0.0079632718 1.0
P 2
1 4.3234308 0.087451800
2 2.5431946 -0.30870370
P 1
1 0.74566627 1.0
P 1
1 0.34349625 1.0
P 1
1 0.15000000 1.0
P 1
1 0.058956307 1.0
D 2
1 1.7124868 -0.099064906
2 1.0073452 0.17034807
D 1
1 0.40463183 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052523299 1.0 
  end
  NewGTO Pm
S 2
1 3.8012335 0.47928377
2 2.2360197 -1.4341033
S 1
1 1.3153057 1.0
S 1
1 0.42284167 1.0
S 1
1 0.15000000 1.0
S 1
1 0.037957447 1.0
S 1
1 0.0081317930 1.0
P 2
1 4.5689135 0.086367694
2 2.6875962 -0.30291156
P 1
1 0.76831410 1.0
P 1
1 0.34944713 1.0
P 1
1 0.15000000 1.0
P 1
1 0.056518354 1.0
D 2
1 1.7798675 -0.087911339
2 1.0469809 0.15988438
D 1
1 0.40739359 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052479383 1.0
  end
  NewGTO Sm
S 2
1 3.9958714 0.47764260
2 2.3505126 -1.4270568
S 1
1 1.3826545 1.0
S 1
1 0.43719546 1.0
S 1
1 0.15000000 1.0
S 1
1 0.038764526 1.0
S 1
1 0.0083146537 1.0
P 2
1 4.8132326 0.085226165
2 2.8313133 -0.29781382
P 1
1 0.79402112 1.0
P 1
1 0.35652215 1.0
P 1
1 0.15000000 1.0
P 1
1 0.051725706 1.0
D 2
1 1.7315171 -0.12249335
2 1.1624321 0.19834522
D 1
1 0.41327266 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052300658 1.0
  end
  NewGTO Eu
S 2
1 4.2476552 0.44551505
2 2.4986207 -1.3096574
S 1
1 1.4084360 1.0
S 1
1 0.45061341 1.0
S 1
1 0.15000000 1.0
S 1
1 0.039542462 1.0
S 1
1 0.0084920423 1.0
P 2
1 5.1240683 0.079167462
2 3.0141578 -0.27829824
P 1
1 0.80844371 1.0
P 1
1 0.36013797 1.0
P 1
1 0.15000000 1.0
P 1
1 0.049195921 1.0
D 2
1 1.9803677 -0.073666599
2 1.0794441 0.16983329
D 1
1 0.41140955 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052370958 1.0
  end
  NewGTO Gd
S 2
1 4.4720057 0.44792172
2 2.6305916 -1.2942077
S 1
1 1.4384094 1.0
S 1
1 0.46294611 1.0
S 1
1 0.15000000 1.0
S 1
1 0.040321067 1.0
S 1
1 0.0086640901 1.0
P 2
1 5.4692425 0.068172847
2 3.2172015 -0.24888613
P 1
1 0.81603613 1.0
P 1
1 0.36150278 1.0
P 1
1 0.15000000 1.0
P 1
1 0.044684832 1.0
D 2
1 2.2312835 -0.042156196
2 1.0253284 0.16750433
D 1
1 0.40876424 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052442660 1.0
  end
  NewGTO Tb
S 2
1 4.7179660 0.42471452
2 2.7752741 -1.2303306
S 1
1 1.5014549 1.0
S 1
1 0.47805221 1.0
S 1
1 0.15000000 1.0
S 1
1 0.041098608 1.0
S 1
1 0.0088520215 1.0
P 2
1 5.8138529 0.063255284
2 3.4199135 -0.22961583
P 1
1 0.83451520 1.0
P 1
1 0.36617964 1.0
P 1
1 0.15000000 1.0
P 1
1 0.044969173 1.0
D 2
1 2.4520634 -0.035968400
2 1.0219401 0.17349460
D 1
1 0.40878949 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052409692 1.0
  end
  NewGTO Dy
S 2
1 5.1497807 0.36408445
2 3.0292828 -0.97805534
S 1
1 1.1600688 1.0
S 1
1 0.46207681 1.0
S 1
1 0.15000000 1.0
S 1
1 0.041283452 1.0
S 1
1 0.0088236090 1.0
P 2
1 6.1601018 0.059174950
2 3.6235893 -0.21616779
P 1
1 0.85592456 1.0
P 1
1 0.37169461 1.0
P 1
1 0.15000000 1.0
P 1
1 0.039862823 1.0
D 2
1 2.6850236 -0.029005997
2 1.0251548 0.17954498
D 1
1 0.40911265 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052315535 1.0
  end
  NewGTO Ho
S 2
1 5.5446827 0.33074212
2 3.2615781 -0.86924109
S 1
1 0.96881817 1.0
S 1
1 0.43820000 1.0
S 1
1 0.15000000 1.0
S 1
1 0.041409455 1.0
S 1
1 0.0087923241 1.0
P 2
1 6.5112026 0.054866106
2 3.8301192 -0.20274909
P 1
1 0.87998389 1.0
P 1
1 0.37820055 1.0
P 1
1 0.15000000 1.0
P 1
1 0.033840113 1.0
D 2
1 2.9256955 -0.026085376
2 1.0374954 0.18492775
D 1
1 0.41032740 1.0
D 1
1 0.15000000 1.0
D 1
1 0.052157325 1.0
  end
  NewGTO Er
S 2
1 5.9066095 0.30893368
2 3.4744762 -0.80849788
S 1
1 0.89531265 1.0
S 1
1 0.42156568 1.0
S 1
1 0.15000000 1.0
S 1
1 0.041699520 1.0
S 1
1 0.0088197572 1.0
P 2
1 6.2480104 0.078936806
2 4.2537590 -0.21564773
P 1
1 0.89629190 1.0
P 1
1 0.38222678 1.0
P 1
1 0.15000000 1.0
P 1
1 0.030338120 1.0
D 2
1 3.1614125 -0.025425798
2 1.0555001 0.18944866
D 1
1 0.41222808 1.0
D 1
1 0.15000000 1.0
D 1
1 0.051949461 1.0
  end
  NewGTO Tm
S 2
1 6.2633147 0.29133092
2 3.6843028 -0.76297990
S 1
1 0.86134146 1.0
S 1
1 0.40923750 1.0
S 1
1 0.15000000 1.0
S 1
1 0.042043186 1.0
S 1
1 0.0088667893 1.0
P 2
1 6.7000049 0.070623891
2 4.4331874 -0.20200558
P 1
1 0.92577191 1.0
P 1
1 0.39059620 1.0
P 1
1 0.15000000 1.0
P 1
1 0.023884300 1.0
D 2
1 3.4982218 -0.018087239
2 1.0756991 0.19277028
D 1
1 0.41447605 1.0
D 1
1 0.15000000 1.0
D 1
1 0.051713806 1.0
  end
  NewGTO Yb
S 2
1 6.6231965 0.27590446
2 3.8959979 -0.72510631
S 1
1 0.84613969 1.0
S 1
1 0.40001845 1.0
S 1
1 0.15000000 1.0
S 1
1 0.042450533 1.0
S 1
1 0.0089306797 1.0
P 2
1 7.4413861 0.049442877
2 4.5459574 -0.17339433
P 1
1 0.95709511 1.0
P 1
1 0.39955629 1.0
P 1
1 0.15000000 1.0
P 1
1 0.017808926 1.0
D 2
1 3.7186660 -0.020753326
2 1.1009362 0.19541563
D 1
1 0.41747292 1.0
D 1
1 0.15000000 1.0
D 1
1 0.051401686 1.0
 end
 NewGTO Lu 
S 2
1 7.0177525 0.26158398
2 4.1280897 -0.68874436
S 1
1 0.83047440 1.0
S 1
1 0.38645329 1.0
S 1
1 0.15000000 1.0
S 1
1 0.042786217 1.0
S 1
1 0.0089766281 1.0
P 2
1 8.1197559 0.039105381
2 4.7041654 -0.15711192
P 1
1 0.98848438 1.0
P 1
1 0.40849240 1.0
P 1
1 0.15000000 1.0
P 1
1 0.012664802 1.0
D 2
1 4.0241971 -0.019161319
2 1.1287730 0.19704848
D 1
1 0.42089226 1.0
D 1
1 0.15000000 1.0
D 1
1 0.051048151 1.0
  end
DelECP La
DelECP Ce
DelECP Pr
DelECP Nd
DelECP Pm
DelECP Sm
DelECP Eu
DelECP Gd
DelECP Tb
DelECP Dy
DelECP Ho
DelECP Er
DelECP Tm
DelECP Yb
DelECP Lu
 NewECP La
 N_core 46
lmax g
 s 2
  1 3.309900 91.932177 2 
  2 1.655000 -3.788764 2  
 p 2
  1 2.836800 63.759486 2
  2 1.418400 -0.647958 2
 d 2
  1 2.021300 36.116173 2
  2 1.010700 0.219114 2
 f 1 
  1 4.028600 -36.010016 2  
 g 1
  1 1.000000 0.000000 2
 end
 NewECP Ce                         
 N_core 47
lmax g
 s 2
  1 3.522200 95.842155 2 
  2 1.761100 -3.775040 2
 p 2
  1 3.017700 68.092779 2
  2 1.508900 -0.966756 2
 d 2
  1 2.144300 36.381848 2 
  2 1.072200 0.190447 2
 f 1 
  1 4.278500 -40.585328 2  
 g 1
  1 1.000000 0.000000 2
 end 
 NewECP Pr                                  
 N_core 48
lmax g
 s 2
  1 3.743700 102.244372 2 
  2 1.871900 -4.298146 2  
 p 2
  1 3.206600 71.807871 2
  2 1.603300 -1.070291 2
 d 2
  1 2.272000 37.407043 2
  2 1.136600 0.059971 2
 f 1 
  1 4.600000 -46.078536 2  
 g 1
  1 1.000000 0.000000 2
 end  
 NewECP Nd                                  
 N_core 49
lmax g
 s 2
  1 3.975500 110.314639 2 
  2 1.987800 -5.078210 2  
 p 2
  1 3.404500 75.868939 2
  2 1.702300 -1.172553 2
 d 2
  1 2.404400 38.271906 2
  2 1.202200 -0.026339 2
 f 1 
  1 4.920600 -51.581518 2  
 g 1
  1 1.000000 0.000000 2
 end 
 NewECP Pm                                  
 N_core 50
lmax g
 s 2
  1 4.218400 117.358370 2 
  2 2.109200 -5.509273 2  
 p 2
  1 3.611800 80.979260 2
  2 1.805900 -1.450760 2
 d 2
  1 2.543500 39.096573 2
  2 1.271800 -0.067584 2
 f 1 
  1 5.241700 -57.138239 2  
 g 1
  1 1.000000 0.000000 2
 end  
 NewECP Sm                                  
 N_core 51
lmax g
 s 2
  1 4.473500 125.808087 2 
  2 2.236800 -6.169188 2  
 p 2
  1 3.829400 86.294826 2
  2 1.914700 -1.686917 2
 d 2
  1 2.688200 40.149862 2
  2 1.344100 -0.140083 2
 f 1 
  1 5.562700 -62.736825 2  
 g 1
  1 1.000000 0.000000 2
 end 
 NewECP Eu                                  
 N_core 52
lmax g
 s 2
  1 4.742100 125.972804 2 
  2 2.371100 -5.265472 2  
 p 2
  1 4.059200 86.395920 2
  2 2.029600 -1.042461 2
 d 2
  1 2.840700 40.156495 2
  2 1.420400 -0.099115 2
 f 1 
  1 5.883800 -68.468426 2  
 g 1
  1 1.000000 0.000000 2
 end  
 NewECP Gd                                  
 N_core 53
lmax g
 s 2
  1 5.026000 139.601619 2 
  2 2.513000 -6.879694 2  
 p 2
  1 4.302200 79.873824 2
  2 2.151100 0.938419 2
 d 2
  1 3.001100 32.709729 2
  2 1.505500 1.241952 2
 f 1 
  1 6.204900 -74.248790 2  
 g 1
  1 1.000000 0.000000 2
 end  
 NewECP Tb                                  
 N_core 54
lmax g
 s 2
  1 5.326000 139.661156 2 
  2 2.663000 -5.767915 2  
 p 2
  1 4.559800 79.049864 2
  2 2.279900 1.864568 2
 d 2
  1 3.170700 35.140886 2
  2 1.585400 0.879040 2
 f 1 
  1 6.525900 -80.073275 2  
 g 1
  1 1.000000 0.000000 2
 end
 NewECP Dy                                  
 N_core 55
lmax g
 s 2
  1 5.645000 139.869617 2 
  2 2.822500 -4.609163 2  
 p 2
  1 4.833700 79.192669 2
  2 2.416900 2.716029 2
 d 2
  1 3.350600 35.156964 2
  2 1.675300 0.961701 2
 f 1 
  1 6.847000 -85.930099 2  
 g 1
  1 1.000000 0.000000 2
 end 
 NewECP Ho                                  
 N_core 56
lmax g
 s 2
  1 5.985100 140.021658 2 
  2 2.992500 -3.321543 2  
 p 2
  1 5.126200 78.571698 2
  2 2.563100 3.792278 2
 d 2
  1 3.541700 37.419462 2
  2 1.770800 0.655290 2
 f 1 
  1 7.168000 -91.830613 2  
 g 1
  1 1.000000 0.000000 2
 end
 NewECP Er                                  
 N_core 57
lmax g
 s 2
  1 6.349900 140.180496 2 
  2 3.175000 -1.892132 2  
 p 2
  1 5.440200 77.420855 2
  2 2.720100 5.075405 2
 d 2
  1 3.746700 41.554697 2
  2 1.873300 0.040595 2
 f 1 
  1 7.489100 -97.773598 2  
 g 1
  1 1.000000 0.000000 2
 end 
 NewECP Tm                                  
 N_core 58
lmax g
 s 2
  1 6.742200 140.826395 2 
  2 3.871100 -0.486662 2  
 p 2
  1 5.779500 78.871092 2
  2 2.889700 6.026297 2
 d 2
  1 3.965800 38.219360 2
  2 1.982900 0.743298 2
 f 1 
  1 7.810100 -103.731072 2  
 g 1
  1 1.000000 0.000000 2
 end
 NewECP Yb                                  
 N_core 59
lmax g
 s 2
  1 7.167400 140.926118 2 
  2 3.583700 1.454935 2  
 p 2
  1 6.146000 76.745228 2
  2 3.073000 7.766207 2
 d 2
  1 4.203000 46.067636 2
  2 2.101500 -0.482389 2
 f 1 
  1 8.131200 -109.747695 2  
 g 1
  1 1.000000 0.000000 2
 end 
 NewECP Lu                                  
 N_core 60
lmax g
 s 2
  1 7.631500 141.300211 2 
  2 3.815700 3.493950 2  
 p 2
  1 6.546300 76.059248 2
  2 3.273100 9.440662 2
 d 2
  1 4.459700 49.091473 2
  2 2.229800 -0.846410 2
 f 1 
  1 1.603000 8.722955 2  
 g 1
  1 1.000000 0.000000 2
 end   
  NewAuxCGTO  La "AutoAux" end
  NewAuxJGTO  La "AutoAux" end
  NewAuxJKGTO La "AutoAux" end
  NewAuxCGTO  Ce "AutoAux" end
  NewAuxJGTO  Ce "AutoAux" end
  NewAuxJKGTO Ce "AutoAux" end
  NewAuxCGTO  Pr "AutoAux" end
  NewAuxJGTO  Pr "AutoAux" end
  NewAuxJKGTO Pr "AutoAux" end
  NewAuxCGTO  Nd "AutoAux" end
  NewAuxJGTO  Nd "AutoAux" end
  NewAuxJKGTO Nd "AutoAux" end
  NewAuxCGTO  Pm "AutoAux" end
  NewAuxJGTO  Pm "AutoAux" end
  NewAuxJKGTO Pm "AutoAux" end
  NewAuxCGTO  Sm "AutoAux" end
  NewAuxJGTO  Sm "AutoAux" end
  NewAuxJKGTO Sm "AutoAux" end
  NewAuxCGTO  Eu "AutoAux" end
  NewAuxJGTO  Eu "AutoAux" end
  NewAuxJKGTO Eu "AutoAux" end
  NewAuxCGTO  Gd "AutoAux" end
  NewAuxJGTO  Gd "AutoAux" end
  NewAuxJKGTO Gd "AutoAux" end
  NewAuxCGTO  Tb "AutoAux" end
  NewAuxJGTO  Tb "AutoAux" end
  NewAuxJKGTO Tb "AutoAux" end
  NewAuxCGTO  Dy "AutoAux" end
  NewAuxJGTO  Dy "AutoAux" end
  NewAuxJKGTO Dy "AutoAux" end
  NewAuxCGTO  Ho "AutoAux" end
  NewAuxJGTO  Ho "AutoAux" end
  NewAuxJKGTO Ho "AutoAux" end
  NewAuxCGTO  Er "AutoAux" end
  NewAuxJGTO  Er "AutoAux" end
  NewAuxJKGTO Er "AutoAux" end
  NewAuxCGTO  Tm "AutoAux" end
  NewAuxJGTO  Tm "AutoAux" end
  NewAuxJKGTO Tm "AutoAux" end
  NewAuxCGTO  Yb "AutoAux" end
  NewAuxJGTO  Yb "AutoAux" end
  NewAuxJKGTO Yb "AutoAux" end
  NewAuxCGTO  Lu "AutoAux" end
  NewAuxJGTO  Lu "AutoAux" end
  NewAuxJKGTO Lu "AutoAux" end
  AutoAuxSize 1
end
*xyzfile 0 1 3_Pr_initial_frequencies.xyz