%nprocshared=12
%mem=20GB
#p b3lyp gen EmpiricalDispersion=GD3 scrf=(smd,solvent=n,n-dimethylacetamide) scf=xqc nosymm integral(ultrafine)

Reduced shuttle S4 (Ni(I)) 

-1 2
 Ni                -0.17524300   -0.30944700    3.51016900
 C                 -0.88776800    2.53216000    2.44662200
 C                 -1.07466500    2.53173100    4.75475100
 C                 -1.24698200    3.86608100    2.34442000
 H                 -0.65661500    1.95438800    1.56122200
 C                 -1.44642900    3.89564000    4.71624700
 C                 -1.53943000    4.58685500    3.51525100
 H                 -1.29801700    4.33760600    1.36753600
 H                 -1.65796500    4.38702000    5.66055200
 C                  0.50498300   -3.16473400    4.85598700
 C                  0.71218300   -3.13678400    2.54967100
 C                  0.88251400   -4.52753700    4.86500600
 C                  1.08769800   -4.46894100    2.49403200
 H                  0.63374200   -2.54761500    1.64519000
 C                  1.17924600   -5.20386400    3.68880400
 H                  0.93309300   -5.02983800    5.82572900
 H                  1.30559900   -4.92864600    1.53460700
 N                  0.42163600   -2.47757600    3.68898300
 N                 -0.79563300    1.85827600    3.61035300
 N                 -1.02818400    1.97852700    6.01760900
 C                 -0.71651900    0.75558200    6.33428300
 C                 -0.12035300   -1.40805900    6.37264500
 N                 -0.34771600   -0.32094000    5.55089700
 N                  0.24219900   -2.62735000    6.09896700
 C                 -1.93624000    6.03717000    3.45730100
 H                 -2.09976100    6.45164700    4.45666000
 H                 -1.16080700    6.63114200    2.95790900
 H                 -2.85875100    6.16198300    2.87642100
 C                  1.57877400   -6.65452700    3.68060900
 H                  1.62419600   -7.06685800    4.69311700
 H                  0.86369400   -7.24831800    3.09744400
 H                  2.56096800   -6.78316600    3.20917400
 C                 -0.27224800   -1.71620900    8.97407400
 C                 -0.35869600   -1.00827200    7.78012600
 C                 -0.72806800    0.33701000    7.75633000
 C                 -1.02529000    1.02895400    8.92552800
 C                 -0.94099800    0.32538600   10.13351600
 C                 -0.56966900   -1.02875500   10.15743000
 H                  0.01541300   -2.76339200    8.98365100
 H                 -1.31195700    2.07608200    8.89786100
 H                 -1.16601200    0.83324000   11.06749200
 H                 -0.51288900   -1.54936300   11.10954100
 C                  2.56823300    0.46937600    4.76484600
 C                  2.76897500    0.50056900    2.45807800
 C                  3.88993500    0.83602500    4.95814300
 H                  1.91405700    0.29837200    5.60986400
 C                  4.12579900    0.87703400    2.58966600
 C                  4.71070000    1.05079900    3.83732700
 H                  4.27539200    0.95283400    5.96663900
 H                  4.69757600    1.02596700    1.67927300
 C                 -2.89881600   -1.11171100    1.97131800
 C                 -3.08554500   -1.11832800    4.27936200
 C                 -4.25262300   -1.50755100    1.86905300
 C                 -4.41501900   -1.50566800    4.24385000
 H                 -2.58516600   -0.95276500    5.22457600
 C                 -5.03404300   -1.71202200    2.99881900
 H                 -4.66284800   -1.64649500    0.87390600
 H                 -4.96110100   -1.64507200    5.17209200
 N                 -2.32350000   -0.92046200    3.18522100
 N                  1.99741600    0.29883300    3.55573500
 N                  2.32778000    0.36513400    1.15812600
 C                  1.13774500    0.02260100    0.75859900
 C                 -1.01265400   -0.59373000    0.57401800
 N                 -0.00333400   -0.29619900    1.46919000
 N                 -2.25094600   -0.94468400    0.76499200
 C                  6.15322700    1.44881800    3.99528000
 H                  6.64386200    1.58511300    3.02681500
 H                  6.23634900    2.38541200    4.56056200
 H                  6.70497200    0.68539900    4.55800800
 C                 -6.47577600   -2.13296000    2.90754600
 H                 -6.79646400   -2.25414400    1.86848500
 H                 -6.63526100   -3.08312500    3.43237600
 H                 -7.12615400   -1.39002800    3.38597400
 C                 -1.08795800   -0.64299000   -2.04837700
 C                 -0.48963600   -0.45872300   -0.80649800
 C                  0.84673600   -0.07426300   -0.69183100
 C                  1.63855500    0.14194200   -1.81457400
 C                  1.04562800   -0.04058800   -3.07013100
 C                 -0.29927500   -0.42784400   -3.18545700
 H                 -2.12876400   -0.94242800   -2.12888100
 H                  2.67791500    0.44127300   -1.71691100
 H                  1.63333200    0.11973700   -3.96997100
 H                 -0.73270200   -0.56193500   -4.17286400

-Ni -C -N -H 0
cc-pVTZ
****



