%nprocshared=24
%mem=41GB
#p opt=(calcfc,ts,noeigentest,maxstep=10) freq b3lyp genecp empiricaldispersion=gd3 scrf=(pcm,solvent=dichloromethane) nosymm scf=maxcyc=512

Direct TS

1 1
 P                  0.24812487   -0.48998820   -3.40719177
 Au                -0.13891583    0.20344344   -1.20082047
 C                 -1.24939387   -0.45357696   -4.46661278
 H                 -1.64784743    0.56413320   -4.50197010
 H                 -0.99958152   -0.78261731   -5.48070106
 H                 -2.01014499   -1.11651449   -4.04545462
 C                  0.87472066   -2.21004129   -3.53906799
 H                  0.15274675   -2.89502396   -3.08570508
 H                  1.01894658   -2.47755977   -4.59087862
 H                  1.82630735   -2.29597538   -3.00687751
 C                  1.48073648    0.53858660   -4.29522502
 H                  2.43313153    0.51071608   -3.75886799
 H                  1.62436425    0.16253781   -5.31343663
 H                  1.12829072    1.57297415   -4.33564674
 C                 -0.55023185    0.97645738    0.73405568
 C                 -0.23080085   -0.13179869    1.54454322
 H                  0.81310431   -0.42183635    1.66660023
 C                 -1.03281690    2.19567170    0.96730125
 H                 -1.23983990    2.90243364    0.17031329
 H                 -1.24823548    2.52028702    1.98599371
 N                  0.61225057    0.58396690    4.14511641
 C                  1.28537254    1.84365739    3.79560918
 H                  2.34390745    1.73787574    4.02720055
 H                  1.13780758    2.03599082    2.73366641
 H                  0.83882454    2.64345950    4.38883089
 C                  0.95311327   -0.26047550    5.09819236
 H                  1.82017458   -0.12857646    5.72456148
 C                 -0.02558782   -1.31964065    5.10076840
 O                 -0.18834293   -2.32500115    5.74473198
 O                 -0.91375201   -0.92723058    4.07094466
 H                 -0.93016568   -0.96502468    1.57671874
 H                 -1.21120542    0.97076656    3.64295498
 C                 -0.51629535    0.26613186    3.49946304

-C -H -N -P -O 0
6-31G(d)
****
Au 0
SDD
****

Au
SDD





