%Mem=50Gb
%NProcShared=40
%Chk=ts-III-IV-alt.chk
#UM06/Def2svpp Opt=(TS,CalcFc,NoEigen) SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=NONE
#SCF=Tight

ts-III-IV-alt opt

-1 2
 C                  0.82524735   -0.78481413   -3.01393937
 C                  0.46821535   -0.76054013   -1.66032937
 C                  0.94351035   -1.77650913   -0.81448137
 C                  1.76972035   -2.77820313   -1.33651937
 C                  2.12590335   -2.79041613   -2.68425437
 C                  1.64944335   -1.78906313   -3.52921437
 H                  0.46569035    0.00592587   -3.68963237
 H                  2.16404735   -3.54942313   -0.66159737
 H                  2.78838535   -3.57616513   -3.06776237
 H                  1.92152235   -1.78504113   -4.59232937
 C                  0.56821135   -1.79844613    0.64828963
 H                 -0.52727465   -1.85297513    0.73150763
 H                  0.97034835   -2.70530813    1.13151163
 N                  1.01883735   -0.60565213    1.38059263
 C                  0.07364235    0.31928087    1.89732863
 C                 -1.18373365   -0.13372613    2.33584263
 C                  0.34276935    1.69545987    1.99649963
 C                 -2.14199665    0.75428087    2.81721963
 H                 -1.42998365   -1.20074713    2.31326763
 C                 -0.61628965    2.57452487    2.49451363
 H                  1.31469835    2.07763387    1.68040463
 C                 -1.86975665    2.11898887    2.89937963
 H                 -3.11510865    0.36174187    3.13626363
 H                 -0.37424965    3.64424187    2.55204063
 H                 -2.62284865    2.81810987    3.28126263
 Ni                -0.75664235    0.69515513   -1.05083763
 C                  0.15549700    3.23662400   -0.85265100
 C                  1.95754300    1.84880000   -1.24235400
 C                  0.96660300    4.38214400   -0.76099300
 C                  2.84747400    2.93237000   -1.15197600
 H                  2.33619600    0.83649700   -1.42426500
 C                  2.35702400    4.20059000   -0.92343300
 H                  3.91886600    2.73801500   -1.25956900
 H                  3.02773900    5.06431100   -0.85233600
 C                 -3.22899900    2.19366200   -0.35017600
 C                 -1.24634200    3.33631600   -0.60686600
 C                 -3.91239800    3.38874300   -0.05764200
 H                 -3.75190500    1.22831500   -0.34786300
 C                 -1.83247000    4.58044800   -0.31161600
 C                 -3.21842300    4.58129900   -0.04288600
 H                 -4.98370800    3.35380100    0.16004900
 H                 -3.72438100    5.52605800    0.18686200
 C                  0.34883600    5.64568500   -0.47870200
 C                 -0.99555400    5.74324900   -0.26922000
 H                  0.98870900    6.53354000   -0.42568800
 H                 -1.45780600    6.71133900   -0.04646700
 N                  0.64479500    1.99223200   -1.10745800
 N                 -1.93705800    2.17471100   -0.63019200
 C                  2.39183535   -0.42618613    1.52166963
 O                  3.07008435   -1.48074013    1.14274263
 O                  2.90638135    0.59201887    1.95409563
 Al                 4.75329135   -1.52673413    0.58557663
 Cl                 4.95340635   -0.15987413   -1.07743237
 Cl                 5.10294835   -3.54701713   -0.07316937
 Cl                 6.15252035   -1.04582713    2.14408763
 O                 -1.99460717   -0.98086065   -1.15773226
 C                 -1.02518110   -1.58434380   -1.81996502
 O                 -1.58079177   -2.70459410   -1.78689119
 Al                -2.49423016   -4.21763864   -1.24697063
 Cl                -4.38795613   -3.57679953   -0.48494539
 Cl                -2.65630594   -5.41007018   -3.00054731
 Cl                -1.26550942   -5.09536213    0.26865729

--Link1--
%Mem=50Gb
%NProcShared=40
%Chk=ts-III-IV-alt.chk
#UM06/Def2svpp Stable SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=SuperFineGrid
#SCF=Tight geom=check guess=read

ts-III-IV-alt wfn stab

-1 2

--Link1--
%Mem=50Gb
%NProcShared=40
%Chk=ts-III-IV-alt.chk
#UM06/Def2svpp Freq=NoRaman SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=NBORead
#SCF=Tight geom=check guess=read

ts-III-IV-alt frequencies and NBO

-1 2

$NBO BNDIDX $END

--Link1--
%Mem=50Gb
%NProcShared=40
%Chk=ts-III-IV-alt.chk
#UM06/Def2svpp SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=NONE
#SCF=Tight geom=check guess=read output=wfn

ts-III-IV-alt wfn

-1 2

ts-III-IV-alt.wfn

--Link1--
%Mem=50Gb
%NProcShared=40
%Chk=ts-III-IV-alt.chk
#UM06/Def2svpp SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=SuperFineGrid POP=NONE
#SCF=Tight geom=check guess=read output=wfx

ts-III-IV-alt wfx

-1 2

ts-III-IV-alt.wfx