%nprocshared=24
%mem=41GB
#p opt=(qst3,calcfc,noeigentest,maxstep=10) freq b3lyp genecp scrf=(pcm,solvent=dichloromethane) nosymm empiricaldispersion=gd3 scf=(maxcyc=512,xqc)

SM

1 1
 P                 -0.34979647   -0.14098726   -3.63235008
 Au                 0.02338051    0.06579227   -1.32839144
 C                 -0.55228095    1.42806321   -4.56501584
 H                  0.33066400    2.05350828   -4.41188614
 H                 -0.66850340    1.20919288   -5.63030867
 H                 -1.43346412    1.95895630   -4.19697905
 C                 -1.84147655   -1.11874545   -4.07418553
 H                 -2.73666739   -0.59964477   -3.71909632
 H                 -1.89591361   -1.23974292   -5.16037268
 H                 -1.79954613   -2.10210282   -3.59658755
 C                  1.02639721   -0.99539114   -4.50147964
 H                  1.25030597   -1.94248512   -4.00346938
 H                  0.74735104   -1.18122625   -5.54383666
 H                  1.92258827   -0.36936061   -4.47396614
 C                  0.42336515    0.21465569    0.73618787
 C                 -0.09376834   -0.81358324    1.73959335
 H                 -0.51079546   -1.69913402    1.25987892
 C                  0.70932714    1.61435694    1.31872732
 H                  1.13661082    2.30094766    0.57787623
 H                 -0.17631662    2.11213782    1.72796089
 C                 -0.73917263   -0.49241217    3.05538051
 C                 -1.78622528    0.43739826    3.10926010
 C                 -0.34002603   -1.13396726    4.23721890
 C                 -2.41291504    0.73358402    4.32165622
 H                 -2.10757628    0.92256648    2.19161504
 C                 -0.96332925   -0.83823651    5.45116964
 H                  0.45180958   -1.87748386    4.19856317
 C                 -1.99689917    0.10169501    5.49595958
 H                 -3.22258860    1.45713993    4.34937767
 H                 -0.64551200   -1.34121757    6.35992984
 H                 -2.47948782    0.33502526    6.44016719
 N                  2.11793850    0.16392241    2.43215111
 C                  3.13674355   -0.38057798    3.33318189
 H                  3.84185328   -0.96151222    2.73638359
 H                  3.65119496    0.43657749    3.83666421
 H                  2.65356061   -1.03324750    4.06376494
 C                  1.39755470   -0.69663332    1.49401297
 H                  1.99765736   -1.50673720    1.09568543
 C                  1.72378205    1.39134994    2.38599549
 H                  2.12063333    2.12826927    3.07577554

Prod

1 1
 P                 -0.38522518   -0.06662269   -3.40339429
 Au                 0.35033654   -0.02949293   -1.17902594
 C                  0.00418311    1.41852680   -4.41110304
 H                  1.08456041    1.58279222   -4.40622743
 H                 -0.34066493    1.26593398   -5.43777531
 H                 -0.49112559    2.29138172   -3.97915870
 C                 -2.20037895   -0.27519692   -3.59846526
 H                 -2.71508664    0.59329085   -3.17689023
 H                 -2.44993651   -0.36820886   -4.65982105
 H                 -2.53425021   -1.16877461   -3.06283611
 C                  0.33709875   -1.45491875   -4.36785448
 H                  0.18330949   -2.39753405   -3.83591310
 H                 -0.13424416   -1.50476036   -5.35490123
 H                  1.41239189   -1.29714560   -4.48902344
 C                  1.05142561   -0.05819564    0.80900979
 C                  0.24840209   -0.79841344    1.87092962
 H                  0.18815175   -1.67762012    1.22936650
 C                  1.73947610    1.20976472    1.22279087
 H                  2.55896481    1.38838973    0.51612980
 H                  1.02271419    2.02529683    1.07862936
 C                 -1.02896681   -0.36071027    2.52494647
 C                 -1.83109424    0.60859888    1.90785569
 C                 -1.46084473   -0.93073774    3.73167887
 C                 -3.03365778    1.01334061    2.49128990
 H                 -1.50583696    1.03869296    0.96448200
 C                 -2.66166039   -0.52646383    4.31840225
 H                 -0.85839513   -1.70384628    4.20143679
 C                 -3.44685705    0.45178842    3.70177196
 H                 -3.64529176    1.76643245    2.00279276
 H                 -2.98573208   -0.97481581    5.25317543
 H                 -4.37883812    0.76945079    4.15933588
 N                  2.19519942    0.10284557    3.19629159
 C                  2.68392903   -0.21670817    4.53991715
 H                  3.25587581   -1.14420805    4.48115170
 H                  3.31515688    0.59442591    4.89979306
 H                  1.82921459   -0.35731181    5.20541598
 C                  1.54324636   -1.02450359    2.66094858
 H                  1.71501212   -2.00176913    3.09741728
 C                  2.29914599    1.24330914    2.60248527
 H                  2.74876260    2.09238898    3.10572068

Guess

1 1
 P                 -0.44245878   -0.14976489   -3.54335275
 Au                 0.09706261    0.07849275   -1.27463960
 C                 -0.34234569    1.37754981   -4.55827734
 H                  0.66504539    1.79416578   -4.48201223
 H                 -0.56447882    1.13936262   -5.60239631
 H                 -1.06070323    2.11081492   -4.18402201
 C                 -2.13714273   -0.78569841   -3.85953936
 H                 -2.87249382   -0.06137034   -3.49687127
 H                 -2.27850362   -0.94361472   -4.93307829
 H                 -2.28862205   -1.72888213   -3.32633378
 C                  0.65716468   -1.33376251   -4.41986808
 H                  0.69202335   -2.28175917   -3.87652329
 H                  0.28523814   -1.50194025   -5.43588802
 H                  1.67047608   -0.92563621   -4.46949224
 C                  0.63622557    0.23278170    0.75763351
 C                 -0.16919518   -0.79247557    1.63406627
 H                 -0.67403857   -1.54488064    1.02804853
 C                  1.24469600    1.56065456    1.19746942
 H                  1.79535130    2.03887637    0.37837166
 H                  0.48058657    2.27731859    1.51708206
 C                 -0.92325596   -0.43053844    2.87961324
 C                 -1.77104126    0.68526923    2.88134797
 C                 -0.82676387   -1.21112585    4.04108882
 C                 -2.49688183    1.02543215    4.02494540
 H                 -1.85953329    1.28097251    1.97689571
 C                 -1.54962429   -0.87218359    5.18661530
 H                 -0.19359875   -2.09453331    4.03825480
 C                 -2.38108827    0.25137794    5.18199909
 H                 -3.14960437    1.89358049    4.01291852
 H                 -1.46668142   -1.48404287    6.08025480
 H                 -2.94054594    0.51779978    6.07356476
 N                  2.34174249    0.02519352    2.52656958
 C                  3.23744771   -0.58274789    3.51369687
 H                  3.80648329   -1.36977876    3.01608914
 H                  3.90977018    0.17627774    3.91088744
 H                  2.63877658   -1.01828692    4.31687398
 C                  1.49763661   -0.84750917    1.74926002
 H                  1.96934973   -1.81632050    1.63115973
 C                  2.20213702    1.28835411    2.30520197
 H                  2.74463019    2.01880031    2.89552990

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

Au 0
SDD






