%mem=80GB
%nprocshared=28
%chk=BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF-TS-2e-Cx2-t1.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100,MaxStep=10) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Ni(II)(dtbbpy)(Ph)(Cl)(THF)(K3PO4)

0 3
 Ni                 1.40234900    1.06095000   -0.09718400
 C                 -1.46321400    1.30682300    0.71752500
 C                 -1.07153100    2.77302100   -1.03040700
 C                 -2.82909000    1.59667400    0.68960100
 C                 -2.42808200    3.08555700   -1.13899900
 H                 -0.33410500    3.21941700   -1.69114200
 C                 -3.34778400    2.48757000   -0.26710400
 H                 -3.49318100    1.12857400    1.40569700
 H                 -2.74225900    3.78892500   -1.89945700
 C                 -0.85644900    0.31631500    1.64561600
 C                 -1.60907400   -0.64917000    2.31003300
 C                 -0.98581700   -1.59194000    3.14373300
 H                 -2.67883400   -0.69813500    2.15064500
 C                  1.09004300   -0.48242600    2.59863700
 C                  0.39843500   -1.46640500    3.30661600
 H                  2.16476800   -0.39378500    2.67750700
 H                  0.95696300   -2.13186800    3.95303200
 C                  2.31062900    2.80752900    0.28467700
 C                  1.96014400    3.60671300    1.39296000
 C                  3.31763600    3.33762100   -0.54988000
 C                  2.57097700    4.83700900    1.66563400
 C                  3.93516900    4.56908900   -0.30158900
 C                  3.56544100    5.32587800    0.81411400
 H                  2.27186600    5.41515100    2.53904800
 H                  4.70731400    4.93836100   -0.97518500
 N                 -0.60525000    1.89472900   -0.14268600
 N                  0.49075500    0.36662700    1.76002200
 H                  3.63747800    2.76563800   -1.42113600
 H                  4.04410600    6.28157300    1.01612100
 H                  1.18317100    3.25658600    2.07526200
 C                 -4.85711800    2.73223900   -0.34157700
 C                 -1.81367500   -2.70353700    3.79059700
 C                 -5.54509600    1.39924500   -0.71563500
 H                 -5.21205400    1.05080800   -1.70188500
 H                 -5.33629000    0.61303700    0.01819400
 H                 -6.63153300    1.53760500   -0.76021400
 C                 -5.37222200    3.21143900    1.03214400
 H                 -5.19169700    2.47303900    1.82004500
 H                 -4.88667900    4.14865100    1.32640400
 H                 -6.45251700    3.38781200    0.98078800
 C                 -5.22160100    3.78644900   -1.39765900
 H                 -4.75602700    4.75433800   -1.18098500
 H                 -4.92039500    3.47681700   -2.40481300
 H                 -6.30699800    3.93208700   -1.40617300
 C                 -0.95557000   -3.62807800    4.66703400
 H                 -0.17069600   -4.12573500    4.08549700
 H                 -0.48081500   -3.08316500    5.49067300
 H                 -1.58930000   -4.40698600    5.10403000
 C                 -2.45916000   -3.54683800    2.66838900
 H                 -3.11525600   -2.94517400    2.03082300
 H                 -1.69472800   -4.00428400    2.02867400
 H                 -3.06017800   -4.35259100    3.10543800
 C                 -2.92030300   -2.07581800    4.66456800
 H                 -2.48852200   -1.46304900    5.46401700
 H                 -3.59351000   -1.44302000    4.07678100
 H                 -3.52187400   -2.86647400    5.12713000
 P                  1.11483800   -0.70654100   -2.40156400
 O                  0.40175000   -0.60447300   -0.98402100
 O                  0.09675200   -0.41310700   -3.52642400
 O                  2.23885300    0.46447600   -2.28809500
 O                  1.78495300   -2.08792900   -2.56757200
 O                  3.07185400   -1.52770900    0.58542100
 C                  3.56475400   -0.30913400   -0.06376600
 C                  4.35439300    0.35640800    1.06549500
 C                  4.99445100   -0.83090000    1.83058400
 C                  4.13784800   -2.04307900    1.39076200
 H                  4.31891900   -0.65145100   -0.80646700
 H                  3.69524700    0.92535800    1.72944600
 H                  5.09985800    1.06000400    0.68019300
 H                  4.97058400   -0.68603000    2.91662800
 H                  6.04025100   -0.97616100    1.54033000
 H                  3.69315000   -2.58920200    2.23267500
 H                  4.73932700   -2.75285200    0.80059500
 H                  2.80603200    0.19679600   -1.32321100
 K                 -2.05103700   -0.65674000   -1.98705300
 K                  0.97845400   -3.00813300   -0.19237000
 Cl                -1.68608600   -3.71432200   -1.91705900
 K                  0.13926400   -2.99169200   -4.33525300

H C N O P Cl K 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


