%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                 -0.37899625   -0.13331025   -3.62048970
 Au                 0.07545516    0.04480106   -1.32128343
 C                 -0.68397176    1.47712438   -4.45228194
 H                  0.19865487    2.11468740   -4.34846610
 H                 -0.89787876    1.32268644   -5.51495134
 H                 -1.53479656    1.97648103   -3.97988496
 C                 -1.86575176   -1.13493932   -4.02683164
 H                 -2.74398169   -0.69453953   -3.54596778
 H                 -2.02084492   -1.16401692   -5.11051638
 H                 -1.73439590   -2.15373292   -3.65117028
 C                  0.96546218   -0.90291182   -4.60930865
 H                  1.15783781   -1.91365650   -4.23816251
 H                  0.68232650   -0.95164425   -5.66598239
 H                  1.87952711   -0.31122692   -4.50507033
 C                  0.45425703    0.21978594    0.72163098
 C                 -0.07710115   -0.81018072    1.71909709
 H                 -0.48832207   -1.69838715    1.24125521
 C                  0.71224436    1.61655783    1.32628081
 H                  1.15311188    2.31922610    0.60721796
 H                 -0.18669932    2.10641564    1.71823833
 C                 -0.74121092   -0.47610331    3.02202224
 C                 -1.82440598    0.41420013    3.04827274
 C                 -0.34379740   -1.08795231    4.22002484
 C                 -2.48474963    0.69982404    4.24541960
 H                 -2.15402685    0.87775909    2.12188823
 C                 -0.99878363   -0.80191554    5.41916410
 H                  0.47028631   -1.80790422    4.20883353
 C                 -2.06866309    0.09746766    5.43542198
 H                 -3.32189819    1.39235814    4.24800189
 H                 -0.67647303   -1.28332991    6.33832890
 H                 -2.57779027    0.32251865    6.36833085
 N                  2.10600914    0.16519513    2.46110328
 C                  3.11122778   -0.38056000    3.37454426
 H                  3.89692010   -0.85354174    2.78104053
 H                  3.53133527    0.42180602    3.98056440
 H                  2.63848715   -1.12887482    4.01304362
 C                  1.41585879   -0.68879030    1.49705346
 H                  2.03217884   -1.48664174    1.09902245
 C                  1.69785101    1.38794083    2.42027099
 H                  2.06756878    2.12027714    3.13073474

Prod

1 1
 P                  2.11920015    1.99418133   -3.05503161
 Au                 1.12881902    0.94264214   -1.20084452
 C                  2.00379248    3.82839380   -3.02794326
 H                  2.50587525    4.21274943   -2.13548724
 H                  2.47407667    4.25304881   -3.92090153
 H                  0.95216899    4.12741273   -2.99485993
 C                  1.38988235    1.52427197   -4.67555537
 H                  0.32447117    1.77194303   -4.68083786
 H                  1.89163154    2.05954350   -5.48857699
 H                  1.50000672    0.44675039   -4.82766080
 C                  3.91502188    1.65931024   -3.25628668
 H                  4.07432325    0.58330139   -3.37113731
 H                  4.30417148    2.18028537   -4.13733580
 H                  4.45169532    2.00017747   -2.36619540
 C                  0.75166177    0.15162672    0.79980373
 C                 -0.34154920   -0.30891491    0.18567604
 H                 -0.04323681   -1.14721627   -0.44250126
 C                  1.04158663    1.53566902    1.41907836
 H                  1.39248677    2.26929459    0.68163625
 H                  0.17755245    1.99263076    1.91538676
 C                 -1.81560707   -0.03341344    0.14674290
 C                 -2.30450030    1.22106366    0.53905842
 C                 -2.72224827   -0.98720295   -0.33884357
 C                 -3.66877747    1.51076135    0.46410252
 H                 -1.60780403    1.97484372    0.89704591
 C                 -4.08700183   -0.70271429   -0.41145831
 H                 -2.35344242   -1.95060737   -0.68092901
 C                 -4.56447836    0.54650847   -0.00494243
 H                 -4.03074889    2.48761958    0.77257064
 H                 -4.77559709   -1.45397731   -0.78821861
 H                 -5.62657775    0.76833150   -0.05895015
 N                  2.56735059    0.01666114    2.33171201
 C                  3.67133898   -0.53205356    3.12089476
 H                  4.40184015   -0.96887427    2.43618567
 H                  4.13469897    0.26175418    3.70630806
 H                  3.28144845   -1.30967025    3.78001377
 C                  1.87670554   -0.72965774    1.46046014
 H                  2.00790138   -1.79961203    1.34718411
 C                  2.12328289    1.34218082    2.40215014
 H                  2.54859733    2.06175888    3.09430725

Guess

1 1
 P                 -0.51271496   -0.09304428   -3.44454399
 Au                 0.17012951    0.02797034   -1.19873053
 C                 -0.93351978    1.53357612   -4.18980734
 H                 -0.05801921    2.18828104   -4.15583188
 H                 -1.25150430    1.40548821   -5.22968853
 H                 -1.74168546    1.99879043   -3.61808828
 C                 -2.01253808   -1.11679385   -3.72964735
 H                 -2.84590134   -0.71138472   -3.14859748
 H                 -2.27671281   -1.11761640   -4.79241875
 H                 -1.82292499   -2.14284084   -3.40163721
 C                  0.73922552   -0.80158310   -4.58832532
 H                  0.98890398   -1.81802687   -4.27073223
 H                  0.35085537   -0.82583565   -5.61188797
 H                  1.64696743   -0.19200101   -4.55856578
 C                  0.75166177    0.15162672    0.79980373
 C                  0.01772918   -0.76858650    1.72929317
 H                 -0.14127976   -1.76695952    1.32393699
 C                  1.04158663    1.53566902    1.41907836
 H                  1.39248677    2.26929459    0.68163625
 H                  0.17755245    1.99263076    1.91538676
 C                 -0.93561958   -0.41759789    2.83301261
 C                 -2.13266590    0.25103669    2.53865101
 C                 -0.68831877   -0.80259445    4.15895638
 C                 -3.05363593    0.54332466    3.54720309
 H                 -2.34391322    0.53523036    1.51087009
 C                 -1.60456937   -0.50867142    5.17031836
 H                  0.21790572   -1.35372793    4.39601618
 C                 -2.78824618    0.17016921    4.86719936
 H                 -3.97600690    1.06240130    3.30180727
 H                 -1.39606462   -0.81248220    6.19244000
 H                 -3.50105630    0.40137652    5.65372483
 N                  2.57295599    0.08456513    2.36038668
 C                  3.67694438   -0.46414957    3.14956943
 H                  4.40744555   -0.90097028    2.46486034
 H                  4.14030437    0.32965817    3.73498273
 H                  3.28705385   -1.24176626    3.80868844
 C                  1.85633291   -0.75348230    1.43412785
 H                  1.98752875   -1.82343659    1.32085182
 C                  2.13805012    1.29810139    2.39980776
 H                  2.56336456    2.01767945    3.09196487
 
C H P N 0
6-31G(d)
****
Au 0
SDD
****

Au 0
SDD




