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

TScyc_b optimization

-1 1
 C                  2.75615000    0.33351200   -0.51711100
 C                  4.10481900    0.67072200   -0.71002900
 C                  5.11789800   -0.20658200   -0.33891700
 C                  4.80175200   -1.44438300    0.22882700
 C                  3.45589525   -1.81758178    0.45007786
 C                  2.42350600   -0.90613600    0.07598300
 H                  4.33134600    1.63651900   -1.17014800
 H                  6.16271700    0.07734000   -0.49832100
 O                  1.85223600    1.23815400   -0.93196300
 C                  0.49177600    0.88424400   -1.03616700
 C                 -0.40241700    1.99419100   -1.03978100
 H                  0.31860300    0.09170800   -1.77826200
 C                 -1.75840700    1.80579100   -1.41788500
 C                 -2.69311000    2.82062400   -1.26373700
 C                 -2.32176100    4.06570900   -0.73745900
 C                 -0.98038200    4.28110000   -0.39855600
 C                 -0.03505600    3.27169900   -0.54339500
 H                 -2.06584700    0.83608100   -1.82397800
 H                 -3.73502300    2.64094000   -1.55206900
 H                 -3.06278700    4.86190000   -0.61569000
 H                 -0.66973200    5.25603400   -0.00564800
 H                  1.00670300    3.44946200   -0.26591700
 C                  0.99936600   -1.25083100    0.29155000
 C                  0.49511700   -2.43362000   -0.13314800
 C                  0.11549900   -0.18058800    0.78127400
 H                  1.16619500   -3.19089700   -0.55376100
 C                 -0.93007400   -2.67985500   -0.19887800
 C                 -1.30321300   -0.48818200    0.90844900
 C                 -1.42335000   -3.87218900   -0.76298900
 C                 -1.83259000   -1.68374800    0.27159700
 C                 -2.11363100    0.36382000    1.68501600
 C                 -3.21670000   -1.94309800    0.11841200
 C                  0.64541000    0.73818700    1.77617700
 C                 -0.18343900    1.51782600    2.53982300
 H                  1.72988300    0.82535500    1.89220900
 H                  0.25530300    2.22892600    3.24964900
 C                 -1.59313600    1.37571700    2.47308200
 H                 -3.19178700    0.18109900    1.72644600
 H                 -2.24820900    1.99932100    3.08767900
 C                 -3.68350100   -3.12095600   -0.44492400
 H                 -3.94527700   -1.19363100    0.43733900
 H                 -4.76189800   -3.27811100   -0.54922400
 C                 -2.78489700   -4.10450100   -0.88766800
 H                 -0.70532500   -4.62153500   -1.11426000
 H                 -3.15216100   -5.03418000   -1.33211100
 C                  5.81373969   -2.33533863    0.60576066
 C                  5.58103073   -3.65456724    1.22586307
 H                  6.35447846   -4.33551190    1.51394809
 C                  4.23760021   -3.99591472    1.43225656
 H                  3.98882951   -4.93659123    1.87738670
 C                  3.22659700   -3.06735955    1.03785148
 H                  2.20267381   -3.33353759    1.19794696
 H                  6.82717822   -2.03919671    0.43214530

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

TScyc_b wavefunction stability

-1 1

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_b.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_b frequencies and NBO

-1 1

$NBO BNDIDX $END

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_b.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_b wfn

-1 1

TScyc_b.wfn

--Link1--
%Mem=211Gb
%NProcShared=64
%Chk=TScyc_b.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_b wfx

-1 1

TScyc_b.wfx