%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP Opt=(CalcFC,TS,NoEigen) SCRF=(PCM,solvent=TetraHydroFuran) guess=(mix,always)
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a optimization

-1 1
 C                  3.50960700   -1.88780800    0.07388500
 C                  2.42506300   -1.02217600   -0.02523600
 C                  2.56556800    0.39023200   -0.01911700
 C                  3.89732500    0.85737000    0.13599800
 C                  4.98798100   -0.00337300    0.22920500
 C                  4.81010200   -1.38914500    0.18957200
 H                  3.30966000   -2.96369100    0.05885000
 H                  4.08460900    1.93383900    0.17569900
 H                  5.99314100    0.41835200    0.33611900
 H                  5.66212100   -2.07139100    0.26139500
 O                  1.18962700   -1.58719600   -0.14170000
 C                  0.08679221   -1.19081303    0.51900698
 H                  0.21894021   -0.97925003    1.59735698
 C                 -1.08250679   -2.13240903    0.34438398
 C                 -1.81793679   -2.57546803    1.44637398
 C                 -1.42340579   -2.60422203   -0.92880602
 C                 -2.89574079   -3.44729003    1.28170698
 H                 -1.55473579   -2.21841803    2.44711798
 C                 -2.49857679   -3.47435503   -1.09848002
 H                 -0.84297279   -2.27923403   -1.79704302
 C                 -3.24223479   -3.89551803    0.00700198
 H                 -3.46674079   -3.77810303    2.15440398
 H                 -2.75965079   -3.82795703   -2.10051102
 H                 -4.08780279   -4.57694503   -0.12616302
 C                 -3.34937700    3.22120700    0.24211800
 C                 -2.07040200    3.72985500    0.06659400
 C                 -0.94144300    2.89293500   -0.11323700
 C                 -1.13668500    1.47427700   -0.10616000
 C                 -2.44174500    0.99687900    0.06308800
 C                 -3.54414900    1.83847100    0.24113900
 H                  0.48922600    4.54144900   -0.27032500
 H                 -4.19665500    3.90283800    0.37593500
 H                 -1.91239200    4.81460700    0.06771500
 C                  0.36810700    3.45397100   -0.26478200
 C                  0.04757800    0.53929900   -0.42586100
 H                 -2.63509800   -0.07407500    0.03234200
 H                 -4.54356600    1.40988200    0.36313100
 C                  1.39533800    1.22102800   -0.18103600
 C                  1.46807600    2.61268700   -0.21411800
 H                 -0.04132300    0.25905600   -1.50354800
 H                  2.45818300    3.08316500   -0.17759300

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=read
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a wavefunction stability

-1 1

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=read
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a frequencies and NBO

-1 1

$NBO BNDIDX $END

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=read output=wfn
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a wfn

-1 1

TScyc_a.wfn

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_a.chk
#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=read output=wfx
#Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) POP=None

TScyc_a wfx

-1 1

TScyc_a.wfx