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Cell["\<\
(*CH2CH2 Ethene, with \"orthogonal\" \[Sigma],\[Pi] LPs, 21.01.2013 *)\
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Cell["\<\
Clear[ZC,ZN,ZO,sig1,sig2,sig3,sig4,sig5,sig6,sig7,sig8,sig9,k1,k2,k3,k4k5,k6,\
k7,k8,k9,
k10,k11,nc,w1,w2,w3,pnh,pch,vee,vne,vnn,xn,yn,zn,xc,yc,zc,c1,c2,c3,cs1,ss1,\
cs2,ss2,cs3,
ss3,pi,i,j,d,t];
Clear[Cr,Nr,Cpi,NH,CH,CO,CN,CC,NM,OC,OO,OM,w1,w2,w3,pch,pnh];
ZC=6.0; sig1=0.3; sig4=0.3; sig5=0.3;
nc=11; nn=6; pi=0.0;
k1=1.032; k4=1.23; k5=1.12; k11=1.16;  
bohr=0.529177; rad=57.29578;

(* 6 Variables: Cr,CH,CC,Cpi,pch,w1 *)\
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Cell[BoxData[
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  RowBox[{
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Cell["\<\
(* C He shell *)
Ekin = 2.0*2.25*k1/Cr^2;
vee=2.0*3.0*sig1/Cr;
vne=-2.0*3.0*ZC/Cr;\
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Cell["\<\
(* bonding and lone pairs *)
Ekin = Ekin + 2.25*(4*k4/CH^2+k5/CC^2+k11/Cpi^2);

vee=vee+3.0*(4*sig4/CH+sig5/CC);\
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Cell["\<\
(*  1  2  3  4  5  6  7  8  9  10 11 *)
(*  C  C  Hc Hc Hc Hc CC L1 L1 L1 L1 *)
as={\" \",C,C,H,H,H,H};    (* atom string *)  
rr={Cr,Cr,CH,CH,CH,CH,CC, Cpi ,Cpi, Cpi, Cpi};
oc={-2,-2,-2,-2,-2,-2,-2,-1/2,-1/2,-1/2,-1/2};
ch={ZC,ZC,1, 1, 1, 1};
csw1=Cos[w1/2];  ssw1=Sin[w1/2];\
\>", "Input",
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Cell["\<\
dccx=Cr+CC;             
dchx=dccx+(Cr+CH)*csw1;
dchy=(Cr+CH)*ssw1;  
pchx=dccx+(Cr+CH+pch)*csw1;
pchy=(Cr+CH+pch)*ssw1;
dcpi=0.5*Cr+Cpi;
\
\>", "Input",
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Cell["\<\
(* 6 nuclei: coord *)
xn={dccx,-dccx,pchx,pchx,-pchx,-pchx};
yn={0,0,pchy,-pchy,pchy,-pchy};
zn={0,0,0,0,0,0};\
\>", "Input",
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Cell["\<\
(* 11 clouds: coord *)        
xc={dccx,-dccx,dchx,dchx,-dchx,-dchx,0,dccx-0.15,dccx-0.15,-dccx+0.15,-dccx+0.\
15};
yc={0,0,dchy,-dchy,dchy,-dchy,0,0,0,0,0};
zc={0,0,0,0,0,0,0,dcpi,-dcpi,dcpi,-dcpi};\
\>", "Input",
 PageWidth->WindowWidth,
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Cell["\<\
(* epot terms *)
vne=vne-4*(3-(pch/CH)^2)/CH;
vnn = 0.0;\
\>", "Input",
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 CellChangeTimes->{{3.5668390630515456`*^9, 3.566839078760773*^9}, {
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Cell["\<\
(*ww*)
For[i = 1, i < nc, i++,
  For[j = i+1, j < nc+1, j++,
    vee = vee + \
oc[[i]]*oc[[j]]/Sqrt[(xc[[i]]-xc[[j]])^2+(yc[[i]]-yc[[j]])^2+(zc[[i]]-zc[[j]])\
^2]]]
    
vee=vee-0.25/Cpi;\
\>", "Input",
 PageWidth->WindowWidth,
 CellChangeTimes->{{3.5668390630515456`*^9, 3.566839083924382*^9}, {
  3.5668410500738354`*^9, 3.5668411059531336`*^9}, {3.5668412393245683`*^9, 
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Cell["\<\
(*nn*)
For[i = 1, i < nn, i++,
  For[j = i+1, j < nn+1, j++,
    vnn = vnn + \
ch[[i]]*ch[[j]]/Sqrt[(xn[[i]]-xn[[j]])^2+(yn[[i]]-yn[[j]])^2+(zn[[i]]-zn[[j]])\
^2]]]\
\>", "Input",
 PageWidth->WindowWidth,
 CellChangeTimes->{{3.5668390630515456`*^9, 3.5668390890567913`*^9}, {
  3.566841524165468*^9, 3.566841530218279*^9}, {3.5670590745470557`*^9, 
  3.567059089304682*^9}}],

Cell["\<\
(*nw*)
For[i = 1, i < nc+1, i++,
  For[j = 1, j < nn+1, j++,
    If[i \[NotEqual] j,
      vne = vne + \
oc[[i]]*ch[[j]]/Sqrt[(xc[[i]]-xn[[j]])^2+(yc[[i]]-yn[[j]])^2+(zc[[i]]-zn[[j]])\
^2]]]]\
\>", "Input",
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Cell[CellGroupData[{

Cell["\<\
Epot=vne+vee+vnn;
func=Ekin+Epot;
t = FindMinimum[func,{Cr,0.26},{CH,1.25},{CC,0.99},{Cpi,1.28},{w1,2.04},{pch,\
0.55},{Method -> \"Newton\"}, {MaxIterations -> 800}]\
\>", "Input",
 PageWidth->WindowWidth,
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