In[132]:= nc=13; k1=k2=k3=k4=1.0; sig1=sig2=sig3=0.3; z=7.0; a=Table[{0,0,0},{nc}]; b=Table[{0,0,0},{nc}]; c=Table[{0,0,0},{nc}]; (* N,N He shell*) T = 2*2.25*k1/R1^2; Vee=2*3.0*sig1/R1; Vne=-2*3.0*z/R1; (* bonding and lone pairs *) T = T + 2.25*(2*k2/R2^2+k3/R3^2)+4*1.125*k4/R4^2; Vee=Vee+3.0*(2*sig2/R2+sig3/R3); c[[1,1]]=-2; c[[1,2]]=z; c[[1,3]]=R1; c[[2,1]]=-2; c[[2,2]]=z; c[[2,3]]=R1; c[[3,1]]=-2; c[[3,2]]=0; c[[3,3]]=R2; c[[4,1]]=-2; c[[4,2]]=0; c[[4,3]]=R2; c[[5,1]]=-2; c[[5,2]]=0; c[[5,3]]=R3; c[[6,1]]=-0.5; c[[6,2]]=0; c[[6,3]]=R4; c[[7,1]]=-0.5; c[[7,2]]=0; c[[7,3]]=R4; c[[8,1]]=-0.5; c[[8,2]]=0; c[[8,3]]=R4; c[[9,1]]=-0.5; c[[9,2]]=0; c[[9,3]]=R4; c[[10,1]]=-0.5; c[[10,2]]=0; c[[10,3]]=R4; c[[11,1]]=-0.5; c[[11,2]]=0; c[[11,3]]=R4; c[[12,1]]=-0.5; c[[12,2]]=0; c[[12,3]]=R4; c[[13,1]]=-0.5; c[[13,2]]=0; c[[13,3]]=R4; d1=R1+R3; d2=R1+R3+R1+R2; b[[1,1]]=d1; b[[2,1]]=-d1; a[[1,1]]=d1; a[[2,1]]=-d1; a[[3,1]]=d2; a[[4,1]]=-d2; a[[5,1]]=0.0; a[[6,1]]=d1; a[[6,2]]=R4; a[[7,1]]=d1; a[[7,3]]=R4; a[[8,1]]=-d1; a[[8,2]]=R4; a[[9,1]]=-d1; a[[9,3]]=R4; a[[10,1]]=d1; a[[10,2]]=-R4; a[[11,1]]=d1; a[[11,3]]=-R4; a[[12,1]]=-d1; a[[12,2]]=-R4; a[[13,1]]=-d1; a[[13,3]]=-R4; For[i=1,i "Newton",MaxIterations->500}] Out[258]= {-89.793888,{R1->0.2238806,R2->1.8185434*10^7,R3->4.6207805*10^7,R4->18.}}