%nprocshared=32
%mem=128GB
#p opt=(TS,CalcFC,NoEigenTest,MaxStep=1) freq=NoRaman B3LYP gen pseudo=read SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3

Title

0 1
1        3.800374000      3.033042000      1.979083000
6        3.426811000      2.036667000      1.778919000
1        4.728413000      1.091067000      3.185251000
6        3.942633000      0.957953000      2.447067000
6        3.449396000     -0.349605000      2.192552000
6        2.384355000      1.852002000      0.830946000
6        2.429835000     -0.494585000      1.207241000
6        3.902839000     -1.496752000      2.888277000
6        3.351312000     -2.733008000      2.625705000
1        4.677786000     -1.378776000      3.640292000
1        3.681496000     -3.607881000      3.176964000
6        2.350974000     -2.870289000      1.636916000
1        1.919383000     -3.849401000      1.460396000
6        1.904143000     -1.780545000      0.904888000
6        1.271393000     -2.940923000     -1.786283000
7        1.928460000      0.612176000      0.568688000
15       0.606420000     -1.874793000     -0.399233000
6        1.719900000      2.928362000      0.094656000
6        0.350622000      4.882285000     -1.347993000
6        2.051552000      4.285540000      0.255947000
6        0.684710000      2.529211000     -0.795310000
6        0.017686000      3.533536000     -1.508639000
6        1.368190000      5.260676000     -0.464733000
1        2.834989000      4.587180000      0.944379000
1       -0.780475000      3.266704000     -2.196314000
1        1.623348000      6.308447000     -0.337695000
77       0.358853000      0.464702000     -0.817225000
1        1.465276000      0.383599000     -1.949119000
6       -0.914994000      0.451905000     -2.188171000
8       -1.638658000      0.481306000     -3.089327000
1       -1.267240000     -2.001776000      0.793144000
8       -0.608819000     -2.719362000      0.216770000
1        0.613281000     -3.448628000     -3.785385000
1       -0.186847000      5.639887000     -1.912985000
1        0.361117000     -4.773004000     -0.994606000
1        1.621762000     -5.030024000     -2.215434000
6        1.330558000     -4.417655000     -1.353885000
6        0.296845000     -2.786630000     -2.971203000
6        2.673024000     -2.449479000     -2.186467000
1        2.075754000     -4.581569000     -0.570888000
1        3.394504000     -2.568651000     -1.371920000
1        3.028098000     -3.042039000     -3.037820000
1        2.667058000     -1.398846000     -2.490714000
6       -3.669652000     -0.558766000     -0.178913000
9       -3.083187000     -1.431376000     -1.029181000
9       -3.281699000      0.684951000     -0.552732000
9       -4.999589000     -0.635230000     -0.374661000
6       -3.264304000     -0.891961000      1.268250000
8       -1.896068000     -0.979849000      1.439562000
6       -3.834331000      0.142108000      2.247314000
1       -3.779953000     -1.838382000      1.496561000
9       -3.249683000      1.352781000      2.094428000
9       -5.166049000      0.316207000      2.098906000
9       -3.615774000     -0.256167000      3.514622000
1       -0.727652000     -3.058881000     -2.695786000
1        0.292535000     -1.762842000     -3.354539000
1       -0.752897000      0.895610000      0.535144000
1       -1.146126000      0.112270000      0.755013000

C H N O P F 0
6-31g(d,p)
****
-Ir 0
sdd
F 1 1.0
0.938 1.0
****

-Ir
sdd











