%Mem=28Gb
%NProcShared=16
%Chk=ts-12pinp0s.chk
#UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(UltraFineGrid)
#SCRF=(solvent=o-xylene) POP=None

ts-12pinp0s optimization

0 1
 C       -3.447811    1.265338    1.514382
 C       -2.835844    1.532287    0.145822
 C       -3.714252    2.485747   -0.653765
 O       -2.765588    0.269046   -0.601583
 Mo      -1.125623   -1.147938   -0.472672
 O        0.062097   -0.575974   -1.707318
 C       -1.326736    1.934996    0.198625
 C       -1.040231    2.914278    1.335401
 O       -0.615206    0.721463    0.457629
 C       -0.860668    2.531448   -1.135019
 O       -2.170613   -2.026605   -1.431299
 Cl      -2.020049   -1.840235    1.648288
 Cl       0.554086   -2.739974    0.109745
 O        1.676987    0.570925   -0.371088
 H       -3.641008   -0.074974   -0.842835
 H        0.770566    0.787974    0.177356
 H       -4.412636    0.748492    1.398707
 H       -2.795854    0.645659    2.140638
 H       -3.643902    2.216855    2.027779
 H       -4.765655    2.163934   -0.605132
 H       -3.662067    3.496803   -0.224726
 H       -3.415212    2.536382   -1.708216
 H        0.229835    2.656401   -1.121396
 H       -1.117469    1.885175   -1.986116
 H       -1.303129    3.522869   -1.303593
 H        0.009293    3.237647    1.290378
 H       -1.668253    3.814006    1.253171
 H       -1.212007    2.449912    2.314971
 H        1.047070    0.014030   -1.190852
 C        3.034038    1.071199   -0.282027
 C        3.001330    2.395612    0.469104
 C        3.849162   -0.054481    0.455299
 C        3.510359    1.265632   -1.717198
 H        4.496560    1.748824   -1.741353
 H        3.582218    0.296816   -2.230448
 H        2.804809    1.909925   -2.261443
 H        4.021063    2.770551    0.633836
 H        2.461427    3.154190   -0.116615
 H        2.511987    2.299626    1.448192
 C        5.351291    0.216583    0.433433
 C        3.370199   -0.240558    1.898664
 O        3.667656   -1.268569   -0.258760
 H        2.738745   -1.531990   -0.162356
 H        5.867708   -0.582869    0.985121
 H        5.740856    0.217945   -0.593973
 H        5.604024    1.174571    0.908895
 H        3.857776   -1.132033    2.319863
 H        3.621216    0.617819    2.538060
 H        2.281916   -0.398343    1.940803

--Link1--
%Mem=28Gb
%NProcShared=16
%Chk=ts-12pinp0s.chk
#UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid)
#SCRF=(solvent=o-xylene) geom=check guess=read POP=None

ts-12pinp0s frequency and population

0 1

--Link1--
%Mem=28Gb
%NProcShared=16
%Chk=ts-12pinp0s.chk
#UB3PW91/Def2SVP  Stable SCF=tight gfinput Integral(UltraFineGrid)
#SCRF=(solvent=o-xylene) geom=check guess=read POP=None

ts-12pinp0s wfn stability

0 1

--Link1--
%Mem=28Gb
%NProcShared=16
%Chk=ts-12pinp0s.chk
#UB3PW91/Def2SVP  SP SCF=tight gfinput Integral(UltraFineGrid)
#SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread

ts-12pinp0s NBO analysis

0 1

$NBO BNDIDX RESONANCE $END

--Link1--
%Mem=28Gb
%NProcShared=16
%Chk=ts-12pinp0s.chk
#UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid)
#SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX

ts-12pinp0s wfx

0 1

ts-12pinp0s.wfx