%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       -2.783048000      2.537021000     -2.331171000
6       -1.810276000      2.390398000     -1.879980000
1       -1.271647000      4.457926000     -1.964249000
6       -0.971625000      3.454154000     -1.676995000
6        0.297263000      3.261472000     -1.066110000
6       -1.413298000      1.084882000     -1.482611000
6        0.670178000      1.932866000     -0.712762000
6        1.183801000      4.323762000     -0.769685000
6        2.380012000      4.077284000     -0.126698000
1        0.896192000      5.335589000     -1.040523000
1        3.046425000      4.897648000      0.120227000
6        2.742174000      2.758480000      0.221488000
1        3.672483000      2.594353000      0.753013000
6        1.922985000      1.681701000     -0.084509000
6        3.913821000     -0.585793000     -0.361656000
7       -0.197691000      0.888620000     -0.939827000
15       2.275011000     -0.065419000      0.371960000
6       -2.239292000     -0.117815000     -1.590635000
6       -3.744767000     -2.462911000     -1.648857000
6       -3.558739000     -0.095250000     -2.076715000
6       -1.649434000     -1.325690000     -1.116895000
6       -2.432449000     -2.489299000     -1.169243000
6       -4.310287000     -1.265432000     -2.103696000
1       -4.006820000      0.832074000     -2.419777000
1       -2.017806000     -3.431169000     -0.818142000
1       -5.331333000     -1.247696000     -2.473063000
77       0.273856000     -1.066616000     -0.363709000
1        0.833400000     -1.333233000     -1.844723000
6        0.612871000     -2.825527000      0.131108000
8        0.799210000     -3.925033000      0.446675000
1        3.975420000     -2.371620000      0.920691000
8        2.550843000     -0.064284000      1.968461000
1        4.989688000     -2.458015000     -0.527339000
1       -4.331275000     -3.378307000     -1.668647000
1        5.076366000     -0.015980000      1.408182000
1        6.031889000     -0.298748000     -0.058383000
6        5.094739000      0.122852000      0.323783000
6        4.025416000     -2.108208000     -0.141209000
6        3.901528000     -0.275446000     -1.869405000
1        5.110543000      1.194997000      0.110720000
1        3.847536000      0.801035000     -2.059611000
1        4.826910000     -0.653148000     -2.319162000
1        3.060851000     -0.760478000     -2.376339000
1        3.236223000     -2.648857000     -0.671165000
1       -0.367413000     -0.633735000      1.233792000
1        1.648541000      0.166739000      2.450832000
8        0.331439000      0.607114000      2.849069000
6       -0.614659000     -0.193620000      2.456473000
6       -1.953368000      0.471392000      2.157053000
6       -1.982366000      1.859762000      1.972689000
6       -3.170580000      2.507316000      1.632338000
6       -4.350628000      1.773743000      1.474968000
6       -4.329315000      0.388223000      1.653706000
6       -3.137548000     -0.259043000      1.988333000
6       -0.667560000     -1.546150000      3.185660000
1       -1.058121000      2.412898000      2.098336000
1       -3.176569000      3.584471000      1.487545000
1       -5.276185000      2.277025000      1.208747000
1       -5.237912000     -0.192967000      1.522911000
1       -3.136345000     -1.337396000      2.100392000
1        0.349371000     -1.942186000      3.244095000
1       -1.297250000     -2.283511000      2.681883000
1       -1.041840000     -1.385318000      4.202651000

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

-Ir
sdd











