%nprocshared=20
%mem=41GB
#p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

single point

1 1
 C                  2.08886629    4.21346801    0.16553977
 C                  1.39575729    3.03214301    0.48109877
 C                  2.08857129    1.81433501    0.51541077
 C                  4.12648429    2.96969701   -0.13155023
 H                  1.57456329    0.89823301    0.78937877
 H                  5.18671329    2.93793801   -0.36559123
 C                 -0.03105971    3.33117501    0.73843377
 C                 -1.03601871    2.42788001    0.76791877
 C                  1.19953029    5.43013001    0.20062077
 H                  1.00374429    5.84443201   -0.79193223
 H                  1.62254729    6.23684101    0.80545877
 C                 -0.52309971    4.72520801    3.32176977
 H                 -0.42604871    5.35427001    4.20844677
 H                 -1.52877071    4.26685801    3.33414377
 H                  0.17630529    3.88221701    3.32430177
 C                 -0.72478471    6.92993501    2.08066677
 H                 -1.78117971    7.05070101    2.37342277
 H                 -0.14685771    7.42178001    2.87270277
 H                 -0.56027971    7.40919401    1.11465077
 P                 -1.07220871   -1.91628999    0.03947477
 C                 -2.05436971   -2.90560899    1.23532277
 H                 -2.01335771   -3.96862699    0.97587377
 H                 -1.65275871   -2.76130899    2.24235177
 H                 -3.09416571   -2.56671499    1.22042377
 C                  0.59839929   -2.67854899    0.07366177
 H                  0.53453829   -3.75012399   -0.14218523
 H                  1.23425129   -2.19393799   -0.67278723
 H                  1.04374529   -2.53224099    1.06186977
 C                 -1.75252371   -2.37240299   -1.60449023
 H                 -2.78984171   -2.03311299   -1.67498423
 H                 -1.16887971   -1.88109099   -2.38819123
 H                 -1.71329871   -3.45732099   -1.74622523
 Au                -1.05653771    0.38853901    0.45390977
 C                  3.44875429    1.79073101    0.20589377
 H                  3.98864729    0.84838001    0.23624577
 C                  3.44586429    4.19036501   -0.14972823
 H                  3.96895829    5.11017801   -0.39758523
 Br                -2.86251471    3.16995701    1.08267577
 C                 -0.44553171    5.48094801    2.06664977
 C                 -0.16115571    4.84782101    0.79135577
 H                 -0.96650371    5.20049601    0.09395877
 O                 -2.01666671    5.79550501   -1.32048623
 H                 -1.45230271    6.58155601   -1.50402823
 C                 -2.03255671    4.93271601   -2.47058523
 O                 -0.46696471    8.05255401   -1.23564323
 H                 -2.64587271    4.07960201   -2.15953723
 H                  0.15138329    8.25319201   -1.95936823
 C                 -1.34838671    9.19402901   -1.06382323
 H                 -1.97077071    8.90910501   -0.20882723
 C                 -0.62753871    4.43528701   -2.81856523
 H                 -0.65789271    3.76390701   -3.68419223
 H                  0.02748129    5.27954801   -3.07173023
 H                 -0.18610771    3.88775801   -1.98021523
 C                 -2.70342471    5.63873901   -3.64968423
 H                 -2.81791671    4.95731101   -4.50022223
 H                 -3.69331771    6.00685901   -3.36121823
 H                 -2.09898971    6.49363801   -3.97901323
 C                 -2.23221171    9.37601701   -2.29416323
 H                 -2.93626171   10.20162901   -2.14419623
 H                 -1.62220671    9.60675001   -3.17682623
 H                 -2.80311371    8.46392101   -2.49271823
 C                 -0.53322571   10.43400901   -0.71259323
 H                 -1.19406271   11.28004401   -0.49585523
 H                  0.09450729   10.24683201    0.16456477
 H                  0.11542929   10.71903901   -1.55083523

-C -H -P -O 0
6-311+G(d,p)
****
Au 0
SDD
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Au 0
SDD
Br 0
LANL2DZ




