%nproc=24
%mem=120GB
#p opt=(TS,Cartes,CalcFC,NoEigenTest) freq=NoRaman SCRFDef=AsymmetricIEFPCM B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=n-Hexane)

Ag Carbene - Alcane -- PROJECT

0 1
7       -1.682543000      2.262646000     -0.753122000
7       -2.866226000      1.730949000     -0.336690000
7       -1.552150000     -0.756679000     -0.858878000
7       -2.377503000     -0.700164000      0.223501000
7       -0.622484000      0.799806000      1.889031000
7       -1.951618000      1.097004000      1.927355000
5       -2.894595000      0.648457000      0.777107000
6       -1.968402000      3.183251000     -1.667061000
6       -3.356240000      3.282145000     -1.870297000
6       -3.885229000      2.331177000     -0.997704000
6       -1.221814000     -2.034749000     -1.016046000
6       -1.813570000     -2.843729000     -0.025258000
6       -2.540524000     -1.938832000      0.745465000
6       -0.083043000      1.379859000      2.954071000
6       -1.043518000      2.074367000      3.715347000
6       -2.226105000      1.865069000      3.008941000
1       -4.003331000      0.532755000      1.189175000
35      -4.283372000      4.432599000     -3.037041000
35      -0.800947000      3.042361000      5.313372000
35      -1.661492000     -4.707264000      0.209449000
6        2.664813000      0.835975000     -2.352763000
8        2.478433000      0.141676000     -3.337026000
8        3.048200000      2.126535000     -2.402702000
6        3.143460000      2.707991000     -3.729271000
1        2.170877000      2.611285000     -4.222068000
1        3.874397000      2.140756000     -4.314233000
6        3.553688000      4.154817000     -3.551702000
1        3.630224000      4.640001000     -4.529721000
1        4.525162000      4.228591000     -3.053360000
1        2.817574000      4.699309000     -2.951931000
6        2.333338000      0.359476000     -0.984209000
1        2.766522000      1.228695000     -0.146446000
6        3.908665000      1.511378000      0.212964000
1        4.016804000      0.917561000      1.117746000
1        4.670349000      1.308523000     -0.531274000
47       0.256852000      1.041435000     -0.613428000
1        3.755616000      2.577970000      0.383894000
35      -0.577055000      4.137791000     -2.512664000
35      -5.698215000      1.901007000     -0.734143000
35       1.771350000      1.217888000      3.299393000
35      -3.947971000      2.520244000      3.400137000
35      -3.572682000     -2.272261000      2.286078000
35      -0.077165000     -2.543680000     -2.424439000
6        2.684953000     -1.007935000     -0.582568000
6        2.022588000     -1.592247000      0.518028000
6        3.650048000     -1.769242000     -1.274523000
6        2.307249000     -2.897160000      0.907281000
6        3.921423000     -3.078734000     -0.892186000
6        3.253074000     -3.644257000      0.199157000
1        1.272453000     -1.020063000      1.054980000
1        4.156663000     -1.340719000     -2.131889000
1        1.781077000     -3.335852000      1.749208000
1        4.653546000     -3.661655000     -1.442813000
1        3.466330000     -4.667747000      0.493662000

-Ag 0
LANL2DZ
F 1 1.000
1.611 1.000
****
-Br 0
LANL2DZ
P 1 1.000
0.03760 1.000
D 1 1.000
0.43400 1.000
****
-C N H B O 0
6-31G(d,p)
****

Ag Br 0
LANL2DZ









