%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       -2.470289000      2.952833000     -2.414956000
6       -1.534651000      2.536436000     -2.063980000
1       -0.375592000      4.250640000     -2.602559000
6       -0.372561000      3.255034000     -2.168365000
6        0.849714000      2.714876000     -1.687707000
6       -1.523226000      1.248166000     -1.466465000
6        0.825226000      1.401166000     -1.137807000
6        2.069708000      3.432300000     -1.697220000
6        3.212768000      2.873495000     -1.163995000
1        2.080929000      4.435865000     -2.112549000
1        4.141217000      3.435590000     -1.150467000
6        3.183070000      1.566791000     -0.629339000
1        4.087983000      1.158723000     -0.193139000
6        2.019293000      0.813543000     -0.633558000
6        3.028394000     -2.003560000     -0.888650000
7       -0.361442000      0.710564000     -1.048596000
15       1.873219000     -0.882534000      0.068111000
6       -2.708770000      0.425250000     -1.217278000
6       -4.889738000     -1.207243000     -0.622857000
6       -4.011478000      0.842616000     -1.544568000
6       -2.475203000     -0.827527000     -0.578573000
6       -3.595681000     -1.625882000     -0.298596000
6       -5.099986000      0.027884000     -1.246898000
1       -4.182166000      1.800596000     -2.026611000
1       -3.460463000     -2.589540000      0.185998000
1       -6.105665000      0.351340000     -1.498541000
77      -0.461824000     -1.184693000     -0.158141000
1       -0.302135000     -1.839720000     -1.611529000
6       -0.628649000     -2.870972000      0.608614000
8       -0.750320000     -3.914784000      1.096686000
1        2.767324000     -3.589443000      0.611557000
8        2.473782000     -0.831497000      1.548354000
1        3.371717000     -4.141879000     -0.958830000
1       -5.738150000     -1.845371000     -0.387764000
1        4.676534000     -1.747119000      0.534071000
1        5.137513000     -2.458661000     -1.024006000
6        4.498965000     -1.707426000     -0.544106000
6        2.678963000     -3.446538000     -0.470725000
6        2.784157000     -1.821497000     -2.396034000
1        4.815027000     -0.728396000     -0.914305000
1        3.057247000     -0.816253000     -2.732787000
1        3.398837000     -2.540347000     -2.950381000
1        1.737322000     -2.001177000     -2.662307000
1        1.663542000     -3.716970000     -0.775048000
1       -0.634186000     -0.409065000      1.443290000
1        1.688907000     -0.657529000      2.301775000
8        0.701353000     -0.519673000      3.153429000
6       -0.351537000      0.079567000      2.660155000
6       -0.200162000      1.547839000      2.279598000
6        1.033307000      2.181349000      2.469463000
6        1.210436000      3.516821000      2.100658000
6        0.153690000      4.235504000      1.537906000
6       -1.081114000      3.608334000      1.341832000
6       -1.254575000      2.273218000      1.704607000
6       -1.662203000     -0.292991000      3.356004000
1        1.850348000      1.614713000      2.901675000
1        2.175878000      3.992851000      2.248512000
1        0.291621000      5.273056000      1.246563000
1       -1.905252000      4.155469000      0.893009000
1       -2.205629000      1.786852000      1.512723000
1       -1.726530000     -1.381625000      3.428207000
1       -2.545136000      0.081873000      2.834389000
1       -1.645963000      0.126445000      4.368963000

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

-Ir
sdd











