%chk=DiUrani.chk
%nprocshared=16
%mem=50GB
#p opt=(noeigentest) freq=noraman b3lyp/gen scrf=(smd,solvent=Pyridine) pseudo=read nosymm

UraniumTest

0 1
 U       1.859734000000       0.993729000000       0.053308000000   
 O       0.335337000000      -0.644560000000       0.839474000000   
 O       3.247948000000       2.967897000000      -0.666814000000   
 O      -0.335664000000       0.642677000000       0.839046000000   
 O       4.225977000000       1.021775000000      -0.812093000000   
 H      -3.221870000000       1.454541000000       1.976223000000   
 H      -2.890392000000       1.408698000000      -2.150165000000   
 O       5.301890000000       2.835809000000      -1.481179000000   
 N       4.307727000000       2.301497000000      -1.010407000000   
 O       1.328469000000       0.862511000000      -1.673984000000   
 O       2.490967000000       1.177207000000       1.746769000000   
 H      -0.804300000000       6.865602000000       0.966704000000   
 H       5.062874000000      -4.642550000000      -0.304571000000   
 N       3.004596000000      -1.356377000000      -0.083218000000   
 C       3.483444000000      -1.947073000000       1.029982000000   
 C       3.253027000000      -1.935657000000      -1.275154000000   
 C       4.223244000000      -3.127494000000       0.993447000000   
 C       3.982806000000      -3.116578000000      -1.396685000000   
 C       4.479839000000      -3.722754000000      -0.242147000000   
 H       3.265832000000      -1.439060000000       1.970374000000   
 H       2.853215000000      -1.419981000000      -2.149037000000   
 H       4.161399000000      -3.542202000000      -2.383819000000   
 H       4.595210000000      -3.561473000000       1.921470000000   
 N       0.671321000000       3.318465000000       0.385844000000   
 C       0.463675000000       3.784672000000       1.634112000000   
 C       0.350514000000       4.112131000000      -0.655231000000   
 C      -0.063924000000       5.050033000000       1.884728000000   
 C      -0.186995000000       5.387362000000      -0.489900000000   
 C      -0.395021000000       5.867726000000       0.803615000000   
 H       0.743876000000       3.112490000000       2.445958000000   
 H       0.543428000000       3.702016000000      -1.647144000000   
 H      -0.426848000000       5.990851000000      -1.365133000000   
 H      -0.203839000000       5.383562000000       2.912730000000   
 U      -1.858994000000      -0.994726000000       0.051316000000   
 O      -3.247874000000      -2.967503000000      -0.673119000000   
 C      -3.994599000000       3.116437000000      -1.386269000000   
 O      -4.223081000000      -1.020273000000      -0.822007000000   
 C      -4.466385000000       3.731859000000      -0.226047000000   
 N      -4.305460000000      -2.299852000000      -1.020869000000   
 O      -5.298059000000      -2.832893000000      -1.496428000000   
 H      -4.540828000000       3.583883000000       1.940239000000   
 H      -4.189972000000       3.537166000000      -2.372307000000   
 O      -1.324280000000      -0.864864000000      -1.674976000000   
 O      -2.493100000000      -1.177207000000       1.743767000000   
 H      -5.045151000000       4.654702000000      -0.282783000000   
 H       0.784953000000      -6.873076000000       0.986696000000   
 N      -0.676172000000      -3.322523000000       0.390226000000   
 C      -0.462325000000      -3.780721000000       1.640424000000   
 C      -0.367281000000      -4.125689000000      -0.647159000000   
 C       0.060624000000      -5.046922000000       1.896591000000   
 C       0.164691000000      -5.402508000000      -0.476274000000   
 C       0.379847000000      -5.874237000000       0.819208000000   
 H      -0.731944000000      -3.100625000000       2.449236000000   
 H      -0.564890000000      -3.721827000000      -1.640687000000   
 H       0.394867000000      -6.013836000000      -1.348716000000   
 H       0.206129000000      -5.373618000000       2.926013000000   
 N      -3.000726000000       1.358507000000      -0.081368000000   
 C      -3.454504000000       1.958537000000       1.037336000000   
 C      -3.269381000000       1.932034000000      -1.271670000000   
 C      -4.188900000000       3.142601000000       1.007934000000   

O,N,H,C 
6-31+G* 
****
U 
SDD
****

U     0
U-ECP     5     60
h-ul potential
  1
2      1.000000000            0.000000000
s-ul potential
  1
2     16.414038690          536.516627780
p-ul potential
  1
2      9.060556060          169.544924650
d-ul potential
  1
2      8.831831980          142.615598370
f-ul potential
  1
2      7.018516290           60.393076020
g-ul potential
  1
2     12.804088440          -60.129989580







