%nprocshared=20
%mem=41GB
%chk=c2
#p opt=(modredundant,maxstep=17) nosymm b3lyp genecp scrf=(pcm,solvent=dichloromethane) empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

preopt

1 1
 C                 -0.21268915    1.92976575   -0.49691451
 C                  0.88635906    1.49419750   -0.01674182
 C                  3.56427479    0.90494743   -0.87086453
 H                  4.48572540    1.12019511   -0.33097079
 H                  3.85942375    0.46694023   -1.82595695
 C                  2.76089466    2.15368493   -1.11601470
 H                  2.27410555    2.21940699   -2.08476666
 C                  2.67511307    3.27949089   -0.33596694
 C                  1.67818451    0.56307056    0.79854777
 H                  0.98734700   -0.16369882    1.23513856
 H                  2.15362324    1.10362629    1.62393857
 C                  2.74840825   -0.15627909   -0.05578633
 O                  3.08158675   -2.04840625    1.32551585
 O                  2.95265247   -1.78743879   -1.75780116
 C                  3.82542018   -2.84595058    2.27847366
 H                  4.01600694   -2.26385678    3.18281808
 H                  3.18947127   -3.70282144    2.49446668
 H                  4.77261232   -3.16460156    1.83802389
 C                  2.43430975   -2.79613234   -2.65489560
 H                  1.93857219   -3.58423389   -2.08336264
 H                  1.72585337   -2.34724692   -3.35493101
 H                  3.30319444   -3.18741577   -3.18180239
 H                 -0.38980209    2.79420574   -1.12479357
 C                  3.67469619   -0.92875946    0.90264764
 C                  2.05484091   -1.16975413   -0.98377994
 O                  0.86056980   -1.38696306   -1.00591266
 O                  4.76475721   -0.54466666    1.27182782
 H                  2.05205922    4.06616105   -0.75738955
 Au                -1.82274970    0.62442846   -0.07188898
 P                 -3.65638346   -0.75703512    0.31199457
 C                 -5.27112563    0.08958786    0.11055461
 C                 -3.73431693   -2.20306358   -0.81466416
 C                 -3.70060020   -1.47497879    2.00007257
 H                 -5.34717220    0.49405288   -0.90262446
 H                 -6.08959976   -0.61676638    0.28350583
 H                 -5.34306890    0.91396426    0.82556845
 H                 -3.79266280   -1.85736808   -1.85036701
 H                 -4.61446091   -2.81159966   -0.58183997
 H                 -2.82978758   -2.80587344   -0.69520171
 H                 -4.58877383   -2.10423335    2.11802714
 H                 -2.80290663   -2.07846109    2.16139304
 H                 -3.72268947   -0.66982177    2.73938560
 C                  3.28892055    3.67047795    1.02122482
 H                  4.28086035    3.27542176    1.09112502
 H                  3.32307346    4.73677861    1.10330099
 H                  2.68930425    3.27089320    1.81223198

2 6 F

C H P O 0
6-31G*
****
Au 0
SDD
****

Au 0
SDD


--link1--
%nprocshared=20
%mem=41GB
%chk=c2
#p opt=(calcfc,ts,noeigentest,maxstep=7,modredundant) geom=checkpoint guess=read freq=noraman nosymm b3lyp genecp scrf=(pcm,solvent=dichloromethane) empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

opt freq

1 1

2 6 A

C H P O 0
6-31G*
****
Au 0
SDD
****

Au 0
SDD




