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%!PS-Adobe-2.0
%%Creator: dvipsk 5.55a Copyright 1986, 1994 Radical Eye Software
%%Title: mopac.dvi
%%Pages: 163
%%PageOrder: Ascend
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%%EndComments
%DVIPSCommandLine: dvips mopac
%DVIPSParameters: dpi=600, compressed, comments removed
%DVIPSSource:  TeX output 1995.01.26:1734
%%BeginProcSet: texc.pro
/TeXDict 250 dict def TeXDict begin /N{def}def /B{bind def}N /S{exch}N
/X{S N}B /TR{translate}N /isls false N /vsize 11 72 mul N /hsize 8.5 72
mul N /landplus90{false}def /@rigin{isls{[0 landplus90{1 -1}{-1 1}
ifelse 0 0 0]concat}if 72 Resolution div 72 VResolution div neg scale
isls{landplus90{VResolution 72 div vsize mul 0 exch}{Resolution -72 div
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TR[matrix currentmatrix{dup dup round sub abs 0.00001 lt{round}if}
forall round exch round exch]setmatrix}N /@landscape{/isls true N}B
/@manualfeed{statusdict /manualfeed true put}B /@copies{/#copies X}B
/FMat[1 0 0 -1 0 0]N /FBB[0 0 0 0]N /nn 0 N /IE 0 N /ctr 0 N /df-tail{
/nn 8 dict N nn begin /FontType 3 N /FontMatrix fntrx N /FontBBox FBB N
string /base X array /BitMaps X /BuildChar{CharBuilder}N /Encoding IE N
end dup{/foo setfont}2 array copy cvx N load 0 nn put /ctr 0 N[}B /df{
/sf 1 N /fntrx FMat N df-tail}B /dfs{div /sf X /fntrx[sf 0 0 sf neg 0 0]
N df-tail}B /E{pop nn dup definefont setfont}B /ch-width{ch-data dup
length 5 sub get}B /ch-height{ch-data dup length 4 sub get}B /ch-xoff{
128 ch-data dup length 3 sub get sub}B /ch-yoff{ch-data dup length 2 sub
get 127 sub}B /ch-dx{ch-data dup length 1 sub get}B /ch-image{ch-data
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/rc 0 N /gp 0 N /cp 0 N /G 0 N /sf 0 N /CharBuilder{save 3 1 roll S dup
/base get 2 index get S /BitMaps get S get /ch-data X pop /ctr 0 N ch-dx
0 ch-xoff ch-yoff ch-height sub ch-xoff ch-width add ch-yoff
setcachedevice ch-width ch-height true[1 0 0 -1 -.1 ch-xoff sub ch-yoff
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cc 1 add D}B /bop{userdict /bop-hook known{bop-hook}if /SI save N @rigin
0 0 moveto /V matrix currentmatrix dup 1 get dup mul exch 0 get dup mul
add .99 lt{/QV}{/RV}ifelse load def pop pop}N /eop{SI restore showpage
userdict /eop-hook known{eop-hook}if}N /@start{userdict /start-hook
known{start-hook}if pop /VResolution X /Resolution X 1000 div /DVImag X
/IE 256 array N 0 1 255{IE S 1 string dup 0 3 index put cvn put}for
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{}B /RV statusdict begin /product where{pop product dup length 7 ge{0 7
getinterval dup(Display)eq exch 0 4 getinterval(NeXT)eq or}{pop false}
ifelse}{false}ifelse end{{gsave TR -.1 .1 TR 1 1 scale rulex ruley false
RMat{BDot}imagemask grestore}}{{gsave TR -.1 .1 TR rulex ruley scale 1 1
false RMat{BDot}imagemask grestore}}ifelse B /QV{gsave newpath transform
round exch round exch itransform moveto rulex 0 rlineto 0 ruley neg
rlineto rulex neg 0 rlineto fill grestore}B /a{moveto}B /delta 0 N /tail
{dup /delta X 0 rmoveto}B /M{S p delta add tail}B /b{S p tail}B /c{-4 M}
B /d{-3 M}B /e{-2 M}B /f{-1 M}B /g{0 M}B /h{1 M}B /i{2 M}B /j{3 M}B /k{
4 M}B /w{0 rmoveto}B /l{p -4 w}B /m{p -3 w}B /n{p -2 w}B /o{p -1 w}B /q{
p 1 w}B /r{p 2 w}B /s{p 3 w}B /t{p 4 w}B /x{0 S rmoveto}B /y{3 2 roll p
a}B /bos{/SS save N}B /eos{SS restore}B end
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%%Page: 4 5
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%%Page: 5 6
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%%Page: 72 79
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Fh(h\027)2430 4525 y Fc(i)2457 4513 y Fh(=k)s(T)12 b
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%%Page: 73 80
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%%Page: 74 81
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%%Page: 97 104
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1247 y(sp)r(ecify)28 b(the)g(ground)f(state,)g(e.g.)37
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b(ranc)n(k-Condon)31 b(excitation)h(energy)-7 b(,)33
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1625 y(calculation)27 b(only)-7 b(.)457 1765 y Fg(\017)41
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Fh(H)3384 2016 y Fc(f)3460 2004 y Fl(of)f(the)540 2103
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(state)h(w)n(ould)g(b)r(e)h(S)1705 2494 y Fd(1)1743 2482
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%%Page: 98 105
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%%Page: 99 106
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3896 y Fl(F)-7 b(or)19 b(v)-5 b(arious)18 b(reasons)g(it)h(migh)n(t)h
(not)f(b)r(e)h(practical)e(to)i(assem)n(ble)e(the)i(en)n(tire)f(MOP)-7
b(A)n(C)19 b(program.)32 b(F)-7 b(or)18 b(example,)150
3995 y(y)n(our)29 b(computer)h(ma)n(y)g(ha)n(v)n(e)g(memory)f
(limitations,)j(or)d(y)n(ou)h(ma)n(y)g(ha)n(v)n(e)f(v)n(ery)g(large)g
(systems)i(to)f(b)r(e)h(run,)g(or)150 4095 y(some)19
b(options)g(ma)n(y)g(nev)n(er)g(b)r(e)h(w)n(an)n(ted.)33
b(F)-7 b(or)19 b(whatev)n(er)g(reason,)g(if)h(using)g(the)g(en)n(tire)f
(program)e(is)j(undesirable,)150 4195 y(an)h(abbreviated)g(v)n(ersion,)
g(whic)n(h)h(lac)n(ks)f(the)h(full)g(range)f(of)g(options)g(of)h(the)g
(whole)f(program,)g(can)h(b)r(e)g(sp)r(eci\014ed)150
4294 y(at)27 b(compile)h(time.)275 4394 y(A)n(t)i(the)g(b)r(ottom)g(of)
g(the)g(DIMSIZES.D)n(A)-7 b(T)31 b(\014le)f(the)g(programmer)d(is)j
(ask)n(ed)f(for)g(v)-5 b(arious)29 b(options)g(to)h(b)r(e)150
4493 y(used)23 b(in)h(compiling.)35 b(These)23 b(options)g(allo)n(w)g
(arra)n(ys)e(of)i(MECI,)g(PULA)-7 b(Y,)24 b(and)f(ESP)g(to)g(assume)g
(their)g(correct)150 4593 y(size.)275 4693 y(As)38 b(long)g(as)f(no)h
(attempt)h(is)f(made)h(to)f(use)g(the)h(reduced)f(subroutines,)i(the)f
(program)d(will)j(function)150 4792 y(normally)-7 b(.)36
b(If)27 b(an)g(attempt)h(is)f(made)g(to)g(use)g(an)g(option)f(whic)n(h)
h(has)g(b)r(een)h(excluded)f(then)g(the)h(program)d(will)150
4892 y(error.)150 5119 y Ff(Size)37 b(of)g(MOP)-9 b(A)m(C)150
5272 y Fl(The)33 b(amoun)n(t)f(of)h(storage)e(required)h(b)n(y)g(MOP)-7
b(A)n(C)33 b(dep)r(ends)g(mainly)g(on)f(the)h(n)n(um)n(b)r(er)g(of)g
(hea)n(vy)f(and)g(ligh)n(t)150 5372 y(atoms.)52 b(As)33
b(it)h(is)f(useful)g(for)g(programmers)d(to)j(ha)n(v)n(e)e(an)i(idea)g
(of)g(ho)n(w)f(large)g(v)-5 b(arious)31 b(MOP)-7 b(A)n(Cs)32
b(are,)i(the)150 5471 y(follo)n(wing)27 b(data)g(are)f(presen)n(ted)h
(as)g(a)g(guide.)275 5571 y(Sizes)c(of)g(v)-5 b(arious)22
b(MOP)-7 b(A)n(C)23 b(V)-7 b(ersion)22 b(6.00)g(executables)h(in)h
(whic)n(h)f(the)h(n)n(um)n(b)r(er)f(of)g(hea)n(vy)g(atoms)f(is)i(equal)
150 5670 y(to)j(the)h(n)n(um)n(b)r(er)g(of)f(ligh)n(t)h(atoms,)f(assem)
n(bled)f(on)i(a)f(V)-9 b(AX)28 b(computer,)f(are:)p eop
%%Page: 126 133
126 132 bop 2819 70 a Fi(Installing)31 b(MOP)-8 b(A)m(C)p
75 103 3525 4 v 162 390 a Fe(No.)43 b(of)f(heavy)g(atoms)216
b(Size)42 b(of)g(Executable)e(\(Kbytes\))1121 490 y(MOPAC)i(5.00)129
b(MOPAC)41 b(6.00)216 b(\(AMPAC)42 b(2.00\))337 589 y(10)870
b(1,653)260 b(2,054)477 b(N/A)337 689 y(20)870 b(3,442)260
b(4,689)434 b(4,590)337 789 y(30)870 b(6,356)260 b(8,990)434
b(9,150)337 888 y(40)827 b(10,400)215 b(14,955)390 b(15,588)337
988 y(50)827 b(15,572)215 b(22,586)390 b(23,944)337 1088
y(60)827 b(21,872)215 b(31,880)390 b(34,145)293 1187
y(100)827 b(58,361)215 b(87,519)293 1287 y(200)783 b(228,602)172
b(336.867)293 1386 y(300)783 b(511,723)172 b(754,540)200
1553 y Fl(The)28 b(size,)h Fh(S)5 b Fl(,)29 b(of)g(an)n(y)f(giv)n(en)g
(MOP)-7 b(A)n(C)28 b(executable,)h(in)g(Kb)n(ytes,)g(ma)n(y)f(b)r(e)h
(estimated)g(for)f(MOP)-7 b(A)n(C)28 b(5.00)75 1652 y(as:)1191
1752 y Fh(S)g Fl(=)22 b(9939)17 b(+)h Fh(N)27 b Fg(\003)18
b Fl(9)p Fh(:)p Fl(57)f(+)h Fh(N)27 b Fg(\003)18 b Fh(N)27
b Fg(\003)18 b Fl(5)p Fh(:)p Fl(64)75 1901 y(and)27 b(for)h(MOP)-7
b(A)n(C)26 b(6.00)h(as:)1170 2001 y Fh(S)h Fl(=)23 b(1091)16
b(+)i Fh(N)27 b Fg(\003)18 b Fl(13)p Fh(:)p Fl(40)f(+)h
Fh(N)27 b Fg(\003)18 b Fh(N)27 b Fg(\003)18 b Fl(8)p
Fh(:)p Fl(33)200 2150 y(The)36 b(large)f(increase)f(in)j(size)f(of)g
(MOP)-7 b(A)n(C)35 b(w)n(as)g(caused)h(mainly)g(b)n(y)g(the)g
(inclusion)g(of)h(the)f(analytical)75 2250 y(C.I.)26
b(deriv)-5 b(ativ)n(es.)35 b(Because)24 b(they)i(are)f(so)g(m)n(uc)n(h)
g(more)g(e\016cien)n(t)h(and)f(accurate)g(than)g(\014nite)h
(di\013erences,)g(and)75 2350 y(b)r(ecause)g(computer)h(memory)f(is)h
(b)r(ecoming)f(more)g(a)n(v)-5 b(ailable,)26 b(this)h(increase)f(w)n
(as)f(accepted)i(as)f(the)h(lesser)f(of)75 2449 y(t)n(w)n(o)h(evils.)
200 2549 y(The)21 b(size)g(of)g(MOP)-7 b(A)n(C)21 b(executables)f(will)
i(v)-5 b(ary)20 b(from)h(mac)n(hine)g(to)g(mac)n(hine,)i(due)e(to)g
(the)h(di\013eren)n(t)f(sizes)g(of)75 2648 y(the)j(co)r(de.)35
b(F)-7 b(or)23 b(a)g(V)-9 b(AX,)24 b(this)g(amoun)n(ts)e(to)i(appro)n
(ximately)d(0.1Mb.)35 b(Most)23 b(mac)n(hines)g(use)g(a)g(64)g(bit)h
(or)e(8)h(b)n(yte)75 2748 y(double)31 b(precision)f(real)g(n)n(um)n(b)r
(er,)i(so)e(the)i(m)n(ultipliers)f(of)g(N)g(and)g(N*N)g(should)g(apply)
g(to)g(them.)48 b(F)-7 b(or)31 b(large)75 2848 y(jobs,)c(0.1Mb)g(is)h
(negligible,)f(therefore)f(the)i(ab)r(o)n(v)n(e)f(expression)f(should)h
(b)r(e)h(applicable)f(to)g(most)h(computers.)200 2947
y(No.)51 b(of)32 b(lines)g(in)h(program)d(in)j(V)-7 b(ersion)32
b(5.00)f(=)h(22,084)e(=)i(17,718)e(co)r(de)i(+)g(4,366)f(commen)n(t.)51
b(V)-7 b(ersion)75 3047 y(6.00)26 b(=)i(31,857)d(=)i(22,526)e(co)r(de)j
(+)f(9,331)f(commen)n(t.)p eop
%%Page: 127 134
127 133 bop 150 1013 a Fp(App)6 b(endix)67 b(A)150 1428
y Fj(Names)78 b(of)h(F)-7 b(OR)-20 b(TRAN-77)80 b(\014les)194
1860 y Fe(AABABC)128 b(ANALYT)g(ANAVIB)g(AXIS)217 b(BLOCK)172
b(BONDS)g(BRLZON)194 1959 y(CALPAR)128 b(CAPCOR)g(CDIAG)172
b(CHRGE)h(CNVG)216 b(COMPFG)128 b(DATIN)194 2059 y(DCART)172
b(DELMOL)128 b(DELRI)172 b(DENROT)129 b(DENSIT)f(DEPVAR)g(DERI0)194
2159 y(DERI1)172 b(DERI2)g(DERI21)128 b(DERI22)h(DERI23)f(DERITR)g
(DERIV)194 2258 y(DERNVO)g(DERS)216 b(DFOCK2)128 b(DFPSAV)h(DIAG)216
b(DIAT)g(DIAT2)194 2358 y(DIIS)g(DIJKL1)128 b(DIJKL2)g(DIPIND)h(DIPOLE)
f(DOFS)216 b(DOT)194 2457 y(DRC)260 b(DRCOUT)128 b(EF)304
b(ENPART)129 b(EXCHNG)f(FFHPOL)g(FLEPO)194 2557 y(FMAT)216
b(FOCK1)172 b(FOCK2)g(FORCE)h(FORMXY)128 b(FORSAV)g(FRAME)194
2657 y(FREQCY)g(GEOUT)172 b(GEOUTG)128 b(GETGEG)h(GETGEO)f(GETSYM)g
(GETTXT)194 2756 y(GMETRY)g(GOVER)172 b(GRID)216 b(H1ELEC)129
b(HADDON)f(HCORE)172 b(HELECT)194 2856 y(HQRII)g(IJKL)216
b(INTERP)128 b(ITER)217 b(JCARIN)128 b(LINMIN)g(LOCAL)194
2956 y(LOCMIN)g(MAMULT)g(MATOUT)g(MATPAK)h(MECI)216 b(MECID)172
b(MECIH)194 3055 y(MECIP)g(MNDO)216 b(MOLDAT)128 b(MOLVAL)h(MULLIK)f
(MULT)216 b(NLLSQ)194 3155 y(NUCHAR)128 b(PARSAV)g(PARTXY)g(PATHK)173
b(PATHS)f(PERM)216 b(POLAR)194 3254 y(POWSAV)128 b(POWSQ)172
b(PRTDRC)128 b(QUADR)173 b(REACT1)128 b(READ)216 b(READA)194
3354 y(REFER)172 b(REPP)216 b(ROTAT)172 b(ROTATE)129
b(RSP)260 b(SEARCH)128 b(SECOND)194 3454 y(SETUPG)g(SOLROT)g(SWAP)216
b(SYMTRY)129 b(THERMO)f(TIMER)172 b(UPDATE)194 3553 y(VECPRT)128
b(WRITE)172 b(WRTKEY)128 b(WRTTXT)h(XYZINT)p eop
%%Page: 128 135
128 134 bop 2380 70 a Fi(Names)29 b(of)j(F)m(OR)-8 b(TRAN-77)31
b(\014les)p 75 103 3525 4 v eop
%%Page: 129 136
129 135 bop 150 1021 a Fp(App)6 b(endix)67 b(B)150 1445
y Fj(Subroutine)79 b(calls)g(in)g(MOP)-20 b(A)-7 b(C)150
1885 y Fl(A)28 b(list)g(of)f(the)h(program)e(segmen)n(ts)h(whic)n(h)g
(call)g(v)-5 b(arious)27 b(subroutines.)150 2084 y Fe(SUBROUTINE)519
b(CALLS)150 2283 y(AABABC)150 2383 y(AABACD)150 2482
y(AABBCD)150 2582 y(AINTGS)150 2682 y(ANALYT)303 b(DERS)129
b(DELRI)85 b(DELMOL)150 2781 y(ANAVIB)150 2881 y(AXIS)391
b(RSP)150 2980 y(BABBBC)150 3080 y(BABBCD)150 3180 y(BANGLE)150
3279 y(BFN)150 3379 y(BINTGS)150 3479 y(BKRSAV)303 b(GEOUT)150
3578 y(BONDS)347 b(VECPRT)41 b(MPCBDS)150 3678 y(BRLZON)303
b(CDIAG)85 b(DOFS)150 3778 y(CALPAR)150 3877 y(CAPCOR)150
3977 y(CDIAG)347 b(ME08A)85 b(EC08C)128 b(SORT)150 4076
y(CHRGE)150 4176 y(CNVG)150 4276 y(COE)150 4375 y(COMPFG)303
b(SETUPG)41 b(SYMTRY)84 b(GMETRY)h(TIMER)g(HCORE)g(ITER)717
4475 y(DIHED)g(DERIV)128 b(MECIP)150 4575 y(DANG)150
4674 y(DATIN)347 b(UPDATE)84 b(MOLDAT)h(CALPAR)150 4774
y(DCART)347 b(ANALYT)84 b(DHC)217 b(DIHED)150 4873 y(DELMOL)303
b(ROTAT)150 4973 y(DELRI)150 5073 y(DENROT)g(GMETRY)84
b(COE)150 5172 y(DENSIT)150 5272 y(DEPVAR)150 5372 y(DERI0)150
5471 y(DERI1)347 b(TIMER)128 b(DHCORE)85 b(SCOPY)g(DFOCK2)41
b(SUPDOT)g(MTXM)129 b(MXM)717 5571 y(DIJKL1)84 b(MECID)129
b(MECIH)85 b(SUPDOT)41 b(TIMER)150 5670 y(DERI2)347 b(DERI21)84
b(DERI22)h(MXM)173 b(OSINV)85 b(MTXM)129 b(SCOPY)85 b(DERI23)p
eop
%%Page: 130 137
130 136 bop 2428 70 a Fi(Subroutine)31 b(calls)g(in)h(MOP)-8
b(A)m(C)p 75 103 3525 4 v 642 390 a Fe(DIJKL2)84 b(MECID)129
b(MECIH)85 b(SUPDOT)75 490 y(DERI21)303 b(MTXMC)128 b(HQRII)h(MXM)75
589 y(DERI22)303 b(MXM)216 b(MXMT)173 b(FOCK2)85 b(FOCK1)g(SUPDOT)75
689 y(DERI23)303 b(SCOPY)75 789 y(DERITR)g(SYMTRY)84
b(GMETRY)h(HCORE)g(ITER)129 b(DERIV)85 b(DERNVO)g(DCART)642
888 y(JCARIN)f(MXM)217 b(GEOUT)85 b(DERITR)75 988 y(DERNVO)303
b(DERI0)128 b(DERI1)h(DERI2)75 1088 y(DERS)75 1187 y(DFOCK2)303
b(JAB)216 b(KAB)75 1287 y(DFPSAV)303 b(XYZINT)84 b(GEOUT)75
1386 y(DHC)435 b(H1ELEC)84 b(ROTATE)h(SOLROT)g(FOCK2)75
1486 y(DHCORE)303 b(H1ELEC)84 b(ROTATE)75 1586 y(DIAG)391
b(EPSETA)75 1685 y(DIAGI)75 1785 y(DIAT)g(COE)216 b(GOVER)129
b(DIAT2)75 1885 y(DIAT2)347 b(SET)75 1984 y(DIHED)g(DANG)75
2084 y(DIIS)391 b(SPACE)128 b(VECPRT)85 b(MINV)75 2183
y(DIJKL1)303 b(FORMXY)75 2283 y(DIJKL2)75 2383 y(DIPIND)g(CHRGE)128
b(GMETRY)75 2482 y(DIPOLE)75 2582 y(DOFS)75 2682 y(DRC)435
b(GMETRY)84 b(COMPFG)h(PRTDRC)75 2781 y(DRCOUT)75 2881
y(EA08C)347 b(EA09C)75 2980 y(EA09C)75 3080 y(EC08C)g(EA08C)75
3180 y(EF)479 b(BKRSAV)84 b(COMPFG)h(BKRSAV)g(UPDHES)f(HQRII)h(FORMD)h
(SYMTRY)75 3279 y(ENPART)75 3379 y(EPSETA)75 3479 y(EXCHNG)75
3578 y(FFHPOL)303 b(COMPFG)84 b(DIPIND)129 b(VECPRT)84
b(RSP)173 b(MATOUT)75 3678 y(FLEPO)347 b(DFPSAV)84 b(COMPFG)129
b(SCOPY)f(GEOUT)85 b(SUPDOT)g(LINMIN)g(DIIS)75 3778 y(FMAT)391
b(FORSAV)84 b(COMPFG)129 b(CHRGE)75 3877 y(FOCK2)347
b(JAB)216 b(KAB)75 3977 y(FOCK2D)75 4076 y(FORCE)347
b(GMETRY)84 b(COMPFG)129 b(NLLSQ)f(FLEPO)85 b(WRITE)129
b(XYZINT)85 b(AXIS)642 4176 y(FMAT)172 b(VECPRT)129 b(FRAME)f(RSP)173
b(MATOUT)85 b(FREQCY)g(MATOUT)642 4276 y(DRC)216 b(ANAVIB)129
b(THERMO)75 4375 y(FORMD)347 b(OVERLP)75 4475 y(FORMXY)75
4575 y(FORSAV)75 4674 y(FRAME)g(AXIS)75 4774 y(FREQCY)303
b(BRLZON)84 b(FRAME)173 b(RSP)75 4873 y(GEOUT)347 b(XYZINT)84
b(WRTTXT)129 b(CHRGE)75 4973 y(GEOUTG)303 b(XXX)75 5073
y(GETDAT)75 5172 y(GETGEG)g(GETVAL)84 b(GETVAL)129 b(GETVAL)75
5272 y(GETGEO)303 b(GEOUT)128 b(NUCHAR)h(XYZINT)75 5372
y(GETSYM)75 5471 y(GETTXT)303 b(UPCASE)75 5571 y(GMETRY)g(GEOUT)75
5670 y(GOVER)p eop
%%Page: 131 138
131 137 bop 150 70 a Fi(Subroutine)31 b(calls)h(in)f(MOP)-8
b(A)m(C)p 150 103 3525 4 v 150 390 a Fe(GRID)391 b(DFPSAV)84
b(FLEPO)173 b(GEOUT)85 b(WRTTXT)150 490 y(H1ELEC)303
b(DIAT)150 589 y(HADDON)g(DEPVAR)150 689 y(HCORE)347
b(H1ELEC)84 b(ROTATE)129 b(SOLROT)41 b(VECPRT)150 789
y(HELECT)150 888 y(HQRII)150 988 y(IJKL)391 b(PARTXY)150
1088 y(INTERP)303 b(HQRII)128 b(SCHMIT)h(SCHMIB)84 b(SPLINE)150
1187 y(ITER)391 b(EPSETA)84 b(VECPRT)129 b(FOCK2)f(FOCK1)85
b(WRITE)g(INTERP)g(PULAY)717 1287 y(HQRII)128 b(DIAG)217
b(MATOUT)84 b(SWAP)129 b(DENSIT)41 b(CNVG)150 1386 y(JAB)150
1486 y(JCARIN)303 b(SYMTRY)84 b(GMETRY)150 1586 y(KAB)150
1685 y(LINMIN)303 b(COMPFG)84 b(EXCHNG)150 1785 y(LOCAL)347
b(MATOUT)150 1885 y(LOCMIN)303 b(COMPFG)84 b(EXCHNG)150
1984 y(MNDO)391 b(GETDAT)84 b(READ)i(MOLDAT)f(DATIN)128
b(REACT1)85 b(GRID)173 b(PATHS)717 2084 y(PATHK)128 b(FORCE)42
b(DRC)217 b(NLLSQ)128 b(COMPFG)85 b(POWSQ)129 b(EF)717
2183 y(FLEPO)f(WRITE)42 b(POLAR)150 2283 y(MAMULT)150
2383 y(MATOUT)150 2482 y(ME08A)347 b(ME08B)150 2582 y(ME08B)150
2682 y(MECI)391 b(IJKL)172 b(PERM)86 b(MECIH)129 b(VECPRT)84
b(HQRII)129 b(MATOUT)150 2781 y(MECIH)150 2881 y(MECIP)347
b(MXM)150 2980 y(MINV)150 3080 y(MOLDAT)303 b(REFER)85
b(GMETRY)41 b(VECPRT)150 3180 y(MOLVAL)150 3279 y(MPCBDS)150
3379 y(MPCPOP)150 3479 y(MPCSYB)150 3578 y(MTXM)150 3678
y(MTXMC)347 b(MXM)150 3778 y(MULLIK)303 b(RSP)173 b(GMETRY)84
b(MULT)i(DENSIT)f(VECPRT)150 3877 y(MULT)150 3977 y(MXM)150
4076 y(MXMT)150 4176 y(NLLSQ)347 b(PARSAV)41 b(COMPFG)84
b(GEOUT)i(LOCMIN)e(PARSAV)150 4276 y(NUCHAR)150 4375
y(OSINV)150 4475 y(OVERLP)150 4575 y(PARSAV)303 b(XYZINT)84
b(GEOUT)150 4674 y(PARTXY)303 b(FORMXY)150 4774 y(PATHK)347
b(DFPSAV)84 b(FLEPO)h(GEOUT)h(WRTTXT)150 4873 y(PATHS)347
b(DFPSAV)84 b(FLEPO)h(WRITE)150 4973 y(PERM)150 5073
y(POLAR)347 b(GMETRY)84 b(AXIS)129 b(COMPFG)85 b(FFHPOL)150
5172 y(POWSAV)303 b(XYZINT)84 b(GEOUT)150 5272 y(POWSQ)347
b(POWSAV)84 b(COMPFG)h(VECPRT)g(RSP)173 b(SEARCH)150
5372 y(PRTDRC)303 b(CHRGE)128 b(XYZINT)85 b(QUADR)150
5471 y(PULAY)347 b(MAMULT)84 b(OSINV)150 5571 y(QUADR)150
5670 y(REACT1)303 b(GETGEO)84 b(SYMTRY)h(GEOUT)g(GMETRY)g(FLEPO)g
(COMPFG)128 b(WRITE)p eop
%%Page: 132 139
132 138 bop 2428 70 a Fi(Subroutine)31 b(calls)g(in)h(MOP)-8
b(A)m(C)p 75 103 3525 4 v 75 390 a Fe(READ)391 b(GETTXT)84
b(GETGEG)h(GETGEO)41 b(DATE)173 b(GEOUT)85 b(WRTKEY)g(GETSYM)642
490 y(SYMTRY)f(NUCHAR)h(WRTTXT)41 b(GMETRY)75 589 y(REFER)75
689 y(REPP)75 789 y(ROTAT)75 888 y(ROTATE)346 b(REPP)75
988 y(RSP)478 b(EPSETA)85 b(TRED3)g(TQLRAT)g(TQL2)g(TRBAK3)75
1088 y(SAXPY)75 1187 y(SCHMIB)75 1287 y(SCHMIT)75 1386
y(SCOPY)75 1486 y(SEARCH)346 b(COMPFG)75 1586 y(SECOND)75
1685 y(SET)478 b(AINTGS)128 b(BINTGS)75 1785 y(SETUPG)75
1885 y(SOLROT)346 b(ROTATE)75 1984 y(SORT)75 2084 y(SPACE)75
2183 y(SPLINE)g(BFN)75 2283 y(SUPDOT)75 2383 y(SWAP)75
2482 y(SYMTRY)g(HADDON)75 2582 y(THERMO)75 2682 y(TIMCLK)75
2781 y(TIMER)75 2881 y(TIMOUT)75 2980 y(TQL2)75 3080
y(TQLRAT)75 3180 y(TRBAK3)75 3279 y(TRED3)75 3379 y(UPCASE)75
3479 y(UPDATE)75 3578 y(UPDHES)75 3678 y(VECPRT)75 3778
y(WRITE)390 b(DATE)129 b(WRTTXT)85 b(GEOUT)g(DERIV)129
b(TIMOUT)41 b(SYMTRY)85 b(GMETRY)41 b(GEOUT)685 3877
y(VECPRT)g(MATOUT)85 b(CHRGE)g(BRLZON)g(MPCSYB)41 b(DENROT)85
b(MOLVAL)41 b(BONDS)685 3977 y(LOCAL)85 b(ENPART)g(MULLIK)41
b(MPCPOP)85 b(GEOUTG)75 4076 y(WRTKEY)75 4176 y(WRTTXT)75
4276 y(XXX)75 4375 y(XYZGEO)346 b(BANGLE)85 b(DIHED)75
4475 y(XYZINT)346 b(DIHED)85 b(BANGLE)g(XYZGEO)200 4624
y Fl(A)27 b(list)h(of)g(subroutines)f(called)g(b)n(y)g(v)-5
b(arious)27 b(segmen)n(ts)f(\(the)j(in)n(v)n(erse)d(of)h(the)h(\014rst)
g(list\))75 4774 y Fe(Subroutine)432 b(Called)41 b(by)75
4873 y(AABABC)215 b(MECIH)75 4973 y(AABACD)g(MECIH)75
5073 y(AABBCD)g(MECIH)75 5172 y(AINTGS)g(SET)75 5272
y(ANALYT)g(DCART)75 5372 y(ANAVIB)g(FORCE)75 5471 y(AXIS)303
b(FORCE)260 b(FRAME)f(POLAR)75 5571 y(BABBBC)215 b(MECIH)75
5670 y(BABBCD)g(MECIH)p eop
%%Page: 133 140
133 139 bop 150 70 a Fi(Subroutine)31 b(calls)h(in)f(MOP)-8
b(A)m(C)p 150 103 3525 4 v 150 390 a Fe(BANGLE)215 b(XYZGEO)h(XYZINT)
150 490 y(BFN)347 b(SPLINE)150 589 y(BINTGS)215 b(SET)150
689 y(BKRSAV)g(EF)150 789 y(BONDS)259 b(WRITE)150 888
y(BRLZON)215 b(FREQCY)h(WRITE)150 988 y(CALPAR)f(DATIN)150
1088 y(CAPCOR)g(ITER)150 1187 y(CDIAG)259 b(BRLZON)150
1287 y(CHRGE)g(DIPIND)216 b(FMAT)303 b(GEOUT)260 b(PRTDRC)215
b(WRITE)150 1386 y(CNVG)303 b(ITER)150 1486 y(COE)347
b(DENROT)216 b(DIAT)150 1586 y(COMPFG)f(DRC)348 b(EF)391
b(FFHPOL)216 b(FLEPO)259 b(FMAT)629 1685 y(FORCE)h(LINMIN)215
b(LOCMIN)h(MNDO)303 b(NLLSQ)629 1785 y(POLAR)260 b(POWSQ)f(REACT1)216
b(SEARCH)150 1885 y(DANG)303 b(DIHED)150 1984 y(DATIN)259
b(MNDO)150 2084 y(DCART)g(DERITR)150 2183 y(DELMOL)215
b(ANALYT)150 2283 y(DELRI)259 b(ANALYT)150 2383 y(DENROT)215
b(WRITE)150 2482 y(DENSIT)g(ITER)304 b(MULLIK)150 2582
y(DEPVAR)215 b(HADDON)150 2682 y(DERI0)259 b(DERNVO)150
2781 y(DERI1)g(DERNVO)150 2881 y(DERI2)g(DERI2)h(DERNVO)150
2980 y(DERI21)215 b(DERI2)150 3080 y(DERI22)g(DERI2)150
3180 y(DERI23)g(DERI2)150 3279 y(DERITR)g(DERITR)150
3379 y(DERNVO)g(DERITR)150 3479 y(DERS)303 b(ANALYT)150
3578 y(DFOCK2)215 b(DERI1)150 3678 y(DFPSAV)g(FLEPO)260
b(GRID)303 b(PATHK)260 b(PATHS)150 3778 y(DHC)347 b(DCART)260
b(DERI1)150 3877 y(DHCORE)215 b(DERI1)150 3977 y(DIAG)303
b(DERI21)216 b(ITER)150 4076 y(DIAGI)259 b(DERI21)150
4176 y(DIAT)303 b(DIAT)h(H1ELEC)150 4276 y(DIAT2)259
b(DIAT)150 4375 y(DIHED)g(COMPFG)216 b(DCART)259 b(XYZGEO)216
b(XYZINT)150 4475 y(DIIS)303 b(FLEPO)150 4575 y(DIJKL1)215
b(DERI1)150 4674 y(DIJKL2)g(DERI2)150 4774 y(DIPIND)g(FFHPOL)150
4873 y(DIPOLE)g(FMAT)304 b(WRITE)150 4973 y(DOFS)f(BRLZON)150
5073 y(DRC)347 b(FORCE)260 b(MNDO)150 5172 y(DRCOUT)215
b(PRTDRC)150 5272 y(EA08C)259 b(EC08C)150 5372 y(EA09C)g(EA08C)150
5471 y(EC08C)g(CDIAG)150 5571 y(EF)391 b(MNDO)150 5670
y(ENPART)215 b(WRITE)p eop
%%Page: 134 141
134 140 bop 2428 70 a Fi(Subroutine)31 b(calls)g(in)h(MOP)-8
b(A)m(C)p 75 103 3525 4 v 75 390 a Fe(EPSETA)215 b(DIAG)304
b(ITER)f(RSP)75 490 y(EXCHNG)215 b(LINMIN)h(LOCMIN)75
589 y(FFHPOL)f(POLAR)75 689 y(FLEPO)259 b(FORCE)h(GRID)303
b(MNDO)h(PATHK)259 b(PATHS)554 789 y(REACT1)75 888 y(FMAT)303
b(FORCE)75 988 y(FOCK2)259 b(DERI22)216 b(DHC)347 b(ITER)75
1088 y(FORCE)259 b(MNDO)75 1187 y(FORMD)g(EF)75 1287
y(FORMXY)215 b(DIJKL1)h(PARTXY)75 1386 y(FORSAV)f(FMAT)75
1486 y(FRAME)259 b(FORCE)h(FREQCY)75 1586 y(FREQCY)215
b(FORCE)75 1685 y(GEOUT)259 b(BKRSAV)216 b(DERITR)f(DFPSAV)h(FLEPO)259
b(GETGEO)554 1785 y(GMETRY)216 b(GRID)303 b(NLLSQ)260
b(PARSAV)215 b(PATHK)554 1885 y(POWSAV)h(REACT1)f(READ)75
1984 y(WRITE)259 b(WRITE)75 2084 y(GEOUTG)215 b(WRITE)75
2183 y(GETDAT)g(MNDO)75 2283 y(GETGEG)g(READ)75 2383
y(GETGEO)g(REACT1)h(READ)75 2482 y(GETSYM)f(READ)75 2582
y(GETTXT)g(READ)75 2682 y(GMETRY)g(COMPFG)h(DENROT)f(DERITR)h(DIPIND)f
(DRC)554 2781 y(FORCE)260 b(JCARIN)215 b(MOLDAT)h(MULLIK)f(POLAR)554
2881 y(REACT1)h(READ)303 b(WRITE)75 2980 y(GOVER)259
b(DIAT)75 3080 y(GRID)303 b(MNDO)75 3180 y(H1ELEC)215
b(DHC)348 b(DHCORE)215 b(HCORE)75 3279 y(HADDON)g(SYMTRY)75
3379 y(HCORE)259 b(COMPFG)216 b(DERITR)75 3479 y(HELECT)f(DCART)260
b(DERI2)f(ITER)75 3578 y(HQRII)g(EF)392 b(INTERP)215
b(ITER)304 b(MECI)75 3678 y(IJKL)f(MECI)75 3778 y(INTERP)215
b(ITER)75 3877 y(ITER)303 b(COMPFG)216 b(DERITR)75 3977
y(JAB)347 b(DFOCK2)216 b(FOCK2)75 4076 y(JCARIN)f(DERITR)75
4176 y(KAB)347 b(DFOCK2)216 b(FOCK2)75 4276 y(LINMIN)f(FLEPO)75
4375 y(LOCAL)259 b(WRITE)75 4475 y(LOCMIN)215 b(NLLSQ)75
4575 y(MNDO)303 b(\(main)42 b(segment\))75 4674 y(MAMULT)215
b(PULAY)75 4774 y(MATOUT)g(FFHPOL)h(FORCE)259 b(ITER)304
b(LOCAL)259 b(MECI)554 4873 y(WRITE)75 4973 y(ME08A)g(CDIAG)75
5073 y(ME08B)g(ME08A)75 5172 y(MECI)303 b(COMPFG)216
b(DERI1)259 b(DERI2)h(MECI)75 5272 y(MECIH)f(DERI1)h(DERI2)f(MECI)75
5372 y(MECIP)g(COMPFG)75 5471 y(MINV)303 b(DIIS)75 5571
y(MOLDAT)215 b(DATIN)260 b(MNDO)75 5670 y(MOLVAL)215
b(WRITE)p eop
%%Page: 135 142
135 141 bop 150 70 a Fi(Subroutine)31 b(calls)h(in)f(MOP)-8
b(A)m(C)p 150 103 3525 4 v 150 390 a Fe(MPCBDS)215 b(BONDS)150
490 y(MPCPOP)g(WRITE)150 589 y(MPCSYB)g(WRITE)150 689
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888 y(MULLIK)215 b(WRITE)150 988 y(MULT)303 b(MULLIK)150
1088 y(MXM)347 b(DERI1)260 b(DERI2)f(DERI21)216 b(DERI22)f(DERITR)629
1187 y(MECIP)260 b(MTXMC)150 1287 y(MXMT)303 b(DERI22)150
1386 y(NLLSQ)259 b(FORCE)h(MNDO)150 1486 y(NUCHAR)215
b(GETGEO)h(READ)150 1586 y(OSINV)259 b(DERI2)h(PULAY)150
1685 y(OVERLP)215 b(FORMD)150 1785 y(PARSAV)g(NLLSQ)150
1885 y(PARTXY)g(IJKL)150 1984 y(PATHK)259 b(MNDO)150
2084 y(PATHS)g(MNDO)150 2183 y(PERM)303 b(MECI)150 2283
y(POLAR)259 b(MNDO)150 2383 y(POWSAV)215 b(POWSQ)150
2482 y(POWSQ)259 b(MNDO)150 2582 y(PRTDRC)215 b(DRC)150
2682 y(PULAY)259 b(ITER)150 2781 y(QUADR)g(PRTDRC)150
2881 y(REACT1)215 b(MNDO)150 2980 y(READ)303 b(MNDO)150
3080 y(REFER)259 b(MOLDAT)150 3180 y(REPP)303 b(ROTATE)150
3279 y(ROTAT)259 b(DELMOL)216 b(DHC)347 b(DHCORE)216
b(HCORE)259 b(SOLROT)150 3379 y(ROTATE)215 b(DHC)348
b(DHCORE)215 b(HCORE)260 b(SOLROT)150 3479 y(RSP)347
b(AXIS)304 b(FFHPOL)215 b(FORCE)260 b(FREQCY)215 b(MULLIK)629
3578 y(POWSQ)150 3678 y(SCHMIB)g(INTERP)150 3778 y(SCHMIT)g(INTERP)150
3877 y(SCOPY)259 b(DERI1)h(DERI2)f(DERI23)216 b(FLEPO)150
3977 y(SEARCH)f(POWSQ)150 4076 y(SECOND)g(DERI2)260 b(DRC)347
b(EF)392 b(ESP)347 b(FLEPO)629 4176 y(FMAT)304 b(FORCE)259
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(REACT1)629 4375 y(TIMER)h(WRITE)150 4475 y(SET)347 b(COMPFG)216
b(DIAT2)150 4575 y(SETUPG)f(COMPFG)150 4674 y(SOLROT)g(DHC)348
b(HCORE)150 4774 y(SORT)303 b(CDIAG)150 4873 y(SPACE)259
b(DIIS)150 4973 y(SPLINE)215 b(INTERP)150 5073 y(SUPDOT)g(DERI1)260
b(DERI1)f(DERI2)h(DERI22)215 b(FLEPO)150 5172 y(SWAP)303
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b(JCARIN)215 b(REACT1)629 5372 y(READ)304 b(WRITE)150
5471 y(THERMO)215 b(FORCE)150 5571 y(TIMCLK)g(SECOND)150
5670 y(TIMER)259 b(COMPFG)216 b(DERI1)259 b(DERI1)p eop
%%Page: 136 143
136 142 bop 2428 70 a Fi(Subroutine)31 b(calls)g(in)h(MOP)-8
b(A)m(C)p 75 103 3525 4 v 75 390 a Fe(TIMOUT)215 b(WRITE)75
490 y(TQL2)303 b(RSP)75 589 y(TQLRAT)215 b(RSP)75 689
y(TRBAK3)g(RSP)75 789 y(TRED3)259 b(RSP)75 888 y(UPCASE)215
b(GETTXT)75 988 y(UPDATE)g(DATIN)75 1088 y(UPDHES)g(EF)75
1187 y(VECPRT)g(BONDS)260 b(DIIS)303 b(FFHPOL)216 b(FORCE)259
b(HCORE)554 1287 y(ITER)304 b(MECI)f(MOLDAT)216 b(MULLIK)f(POWSQ)554
1386 y(WRITE)75 1486 y(WRITE)259 b(FORCE)h(ITER)303 b(MNDO)h(PATHS)259
b(REACT1)75 1586 y(WRTKEY)215 b(READ)75 1685 y(WRTTXT)g(GEOUT)260
b(GRID)303 b(PATHK)260 b(READ)303 b(WRITE)75 1785 y(XXX)347
b(GEOUTG)75 1885 y(XYZGEO)215 b(XYZINT)75 1984 y(XYZINT)g(DFPSAV)h
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eop
%%Page: 137 144
137 143 bop 150 1013 a Fp(App)6 b(endix)67 b(C)150 1428
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%%Page: 138 145
138 144 bop 2497 70 a Fi(Description)31 b(of)h(subroutines)p
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b(.)200 2333 y Fg(\017)41 b Fl(COE)24 b(Utilit)n(y:)36
b(Within)27 b(the)e(general)f(o)n(v)n(erlap)g(routine)g(COE)h
(calculates)f(the)i(angular)e(co)r(e\016cien)n(ts)h(for)283
2433 y(the)j(s,)f(p)h(and)f(d)h(real)f(atomic)g(orbitals)f(giv)n(en)h
(the)h(axis)f(and)g(returns)g(the)h(rotation)f(matrix.)200
2607 y Fg(\017)41 b Fl(COMPF)n(G)28 b(Main)g(Sequence:)40
b(Ev)-5 b(aluates)27 b(the)j(total)e(heat)h(of)g(formation)f(of)h(the)g
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b(ativ)n(es,)41 b(if)e(requested.)69 b(This)39 b(is)g(the)g(no)r(dal)f
(p)r(oin)n(t)h(connecting)f(the)h(electronic)f(and)283
2806 y(geometric)29 b(parts)h(of)g(the)h(program.)44
b(Main)30 b(argumen)n(ts:)42 b(on)30 b(input:)44 b(geometry)-7
b(,)30 b(on)g(output:)44 b(heat)30 b(of)283 2906 y(formation,)c
(gradien)n(ts.)200 3080 y Fg(\017)41 b Fl(D)n(ANG)26
b(Utilit)n(y:)37 b(Called)25 b(b)n(y)h(XYZINT,)g(D)n(ANG)h(computes)f
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3180 y(and)h(a)g(second)g(p)r(oin)n(t.)200 3354 y Fg(\017)41
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b(Originally)e(used)i(for)g(the)283 3454 y(testing)26
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(EXTERNAL.)200 3728 y Fg(\017)41 b Fl(DCAR)-7 b(T)35
b(Utilit)n(y:)52 b(Called)35 b(b)n(y)f(DERIV,)h(DCAR)-7
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4450 y Fg(\017)41 b Fl(DENR)n(OT)33 b(Utilit)n(y:)51
b(Con)n(v)n(erts)33 b(the)i(ordinary)d(densit)n(y)i(matrix)g(in)n(to)g
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(functions)h(s)g(\(sigma\),)i(p)e(\(sigma\))f(and)h(p)g(\(pi\),)j
(i.e.,)f(three)e(basis)f(functions.)56 b(Useful)35 b(in)283
4649 y(h)n(ybridization)26 b(studies.)37 b(Has)27 b(capabilit)n(y)g(to)
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e(b)n(y)g(ITER.)200 5197 y Fg(\017)41 b Fl(DEPV)-9 b(AR)22
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5297 y(m)n(ultiple.)37 b(This)26 b(sp)r(ecial)h(symmetry)f(function)h
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b(Calculates)26 b(the)h(diagonal)e(dom-)283 5670 y(inan)n(t)i(part)g
(of)h(the)g(sup)r(er-matrix.)p eop
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139 145 bop 150 70 a Fi(Description)31 b(of)h(subroutines)p
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(normal)f(use.)275 1873 y Fg(\017)41 b Fl(DERIV)23 b(Main)h(Sequence:)
34 b(Calculates)23 b(the)g(deriv)-5 b(ativ)n(es)23 b(of)g(the)h(energy)
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b(Argumen)n(ts:)e(on)27 b(input:)38 b(geometry)-7 b(,)26
b(on)i(output:)37 b(deriv)-5 b(ativ)n(es.)36 b(Called)27
b(b)n(y)g(COMPF)n(G.)275 2336 y Fg(\017)41 b Fl(DERNV)n(O)18
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2435 y(wrt)27 b(geometry)f(for)h(a)h(non-v)-5 b(ariationally)25
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(efunction\).)275 2600 y Fg(\017)41 b Fl(DERS)20 b(Utilit)n(y:)34
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2699 y(matrix)27 b(within)h(the)g(molecular)e(frame.)275
2863 y Fg(\017)41 b Fl(DEX2)27 b(Utilit)n(y:)37 b(A)28
b(function)h(called)e(b)n(y)g(ESP)-7 b(.)275 3027 y Fg(\017)41
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3127 y(calculates)i(the)i(frozen)f(densit)n(y)h(con)n(tribution)f(to)h
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(co)r(or-)358 3227 y(dinates.)275 3391 y Fg(\017)41 b
Fl(DFPSA)-9 b(V)29 b(Utilit)n(y:)39 b(Sa)n(v)n(es)27
b(and)h(restores)f(data)h(used)g(b)n(y)g(the)h(BF)n(GS)g(geometry)e
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b(Called)27 b(b)n(y)h(FLEPO.)275 3754 y Fg(\017)41 b
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(co)r(ordinates.)275 4281 y Fg(\017)41 b Fl(DIA)n(G)35
b(Utilit)n(y:)52 b(Rapid)35 b(pseudo-diagonalization.)56
b(Giv)n(en)34 b(a)h(set)g(of)g(v)n(ectors)e(whic)n(h)i(almost)f(blo)r
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4580 y(Called)27 b(b)n(y)g(ITER.)275 4744 y Fg(\017)41
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5307 y(Diatomic)27 b(o)n(v)n(erlaps)e(\(on)j(exit\).)37
b(Called)28 b(b)n(y)f(H1ELEC.)275 5471 y Fg(\017)41 b
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y(subroutine,)e(and)g(is)h(unable)f(to)h(stand)f(alone)g(without)h
(considerable)e(bac)n(kup.)36 b(Called)28 b(b)n(y)f(DIA)-7
b(T.)p eop
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140 146 bop 2497 70 a Fi(Description)31 b(of)h(subroutines)p
75 103 3525 4 v 200 390 a Fg(\017)41 b Fl(DIGIT)28 b(Utilit)n(y:)37
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b(Utilit)n(y:)42 b(P)n(art)28 b(of)i(the)g(analytical)f(C.I.)h(deriv)-5
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b(of)h(the)h(t)n(w)n(o-electron)e(in)n(tegrals)g(o)n(v)n(er)f(M.O.)i
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1645 y(wrt)27 b(cartesian)f(co)r(ordinates.)200 1810
y Fg(\017)41 b Fl(DIPIND)28 b(Utilit)n(y:)37 b(Similar)27
b(to)h(DIPOLE,)f(but)h(used)f(b)n(y)h(the)g(POLAR)f(calculation)f(only)
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b(Ev)-5 b(aluates)30 b(and,)i(if)f(requested,)g(prin)n(ts)f(dip)r(ole)h
(comp)r(onen)n(ts)g(and)f(dip)r(ole)h(for)g(the)283 2074
y(molecule)f(or)g(ion.)45 b(Argumen)n(ts:)e(Densit)n(y)31
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2438 y(3D)27 b(space.)200 2602 y Fg(\017)41 b Fl(DOFS)35
b(Main)h(Sequence:)52 b(Calculates)35 b(the)h(densit)n(y)f(of)h(states)
f(within)h(a)f(Brillouin)g(zone.)60 b(Used)36 b(in)283
2702 y(p)r(olymer)27 b(w)n(ork)f(only)-7 b(.)200 2866
y Fg(\017)41 b Fl(DOT)27 b(Utilit)n(y:)37 b(Giv)n(en)28
b(t)n(w)n(o)e(v)n(ectors,)g(X)i(and)f(Y,)h(of)f(length)h(N,)f(function)
h(DOT)g(returns)e(with)i(the)g(dot)283 2966 y(pro)r(duct)f(X.Y.)h
(I.e.,)g(if)g(X=Y,)g(then)g(DOT)g(=)f(the)h(square)e(of)i(X.)g(Called)f
(b)n(y)h(FLEPO.)200 3130 y Fg(\017)41 b Fl(DR)n(C)e(Main)g(Sequence:)60
b(The)39 b(dynamic)g(and)f(in)n(trinsic)h(reaction)f(co)r(ordinates)g
(are)g(calculated)g(b)n(y)283 3230 y(follo)n(wing)26
b(the)i(mass-w)n(eigh)n(ted)e(tra)5 b(jectories.)200
3394 y Fg(\017)41 b Fl(DR)n(COUT)f(Utilit)n(y:)62 b(Sets)40
b(up)g(DR)n(C)h(and)e(IR)n(C)h(data)g(in)g(quadratic)f(form)h
(preparatory)d(to)j(b)r(eing)283 3494 y(prin)n(ted.)200
3658 y Fg(\017)h Fl(EA08C)26 b(P)n(art)g(of)i(the)g(diagonalizer)d(RSP)
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(diagonalizer)d(RSP)-7 b(.)200 3987 y Fg(\017)41 b Fl(EC08C)26
b(P)n(art)g(of)h(the)h(diagonalizer)e(RSP)-7 b(.)200
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eop
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eop
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b(triangular)f(arra)n(y)-7 b(.)35 b(Called)27 b(from)g(PULA)-7
b(Y.)275 1780 y Fg(\017)41 b Fl(MA)-7 b(TOUT)27 b(Utilit)n(y:)38
b(Matrix)27 b(prin)n(ter.)36 b(Prin)n(ts)26 b(a)h(square)g(matrix,)g
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y(v)n(ectors)33 b(and)i(eigen)n(v)-5 b(alues.)58 b(The)35
b(indices)g(prin)n(ted)g(dep)r(end)g(on)g(the)g(size)g(of)g(the)g
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(orbitals,)g(atoms,)h(or)g(simply)h(n)n(um)n(b)r(ers,)f(th)n(us)g
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2079 y(mo)r(des)i(are)g(o)n(v)n(er)e(n)n(um)n(b)r(ers.)37
b(Called)27 b(b)n(y)g(WRITE,)h(F)n(OR)n(CE.)275 2252
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b(of)i(the)g(complex)f(diagonalizer,)e(and)j(called)f(b)n(y)g(CDIA)n
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b(Main)34 b(function)h(for)f(Con\014guration)e(In)n(teraction,)j(MECI)e
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(the)h(electronic)f(energy)358 2624 y(of)g(the)h(states)f(of)h(the)g
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b(Called)27 b(b)n(y)g(ITER)h(only)-7 b(.)275 2797 y Fg(\017)41
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b(Utilit)n(y:)38 b(Reforms)27 b(the)h(densit)n(y)f(matrix)g(after)h(a)f
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b(Utilit)n(y:)37 b(Called)28 b(b)n(y)f(DI)r(IS.)h(MINV)h(in)n(v)n(erts)
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b(A)g(THS)358 3688 y(for)28 b(a)g(reaction)g(with)h(a)f(supplied)i(co)r
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4433 y(molecule.)i(Empt)n(y)27 b(M.O.'s)h(normally)e(ha)n(v)n(e)h(a)g
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y Fg(\017)41 b Fl(MTXM)36 b(Utilit)n(y:)55 b(P)n(art)35
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4706 y(arra)n(ys,)25 b(i.e.,)i(C)h(=)f(A.B.)275 4879
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b(to)h(MTXM.)275 5052 y Fg(\017)41 b Fl(MULLIK)30 b(Utilit)n(y:)44
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Fg(\017)41 b Fl(MXMT)28 b(Utilit)n(y:)37 b(P)n(art)26
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b(to)h(MTXM.)p eop
%%Page: 144 151
144 150 bop 2497 70 a Fi(Description)31 b(of)h(subroutines)p
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b(,)27 b(P)-7 b(AR)g(TXY)29 b(calculates)e(the)h(partial)f(pro)r(duct)h
Fe(/.)
200 2482 y Fg(\017)41 b Fl(P)-7 b(A)g(THK)32 b(Main)h(sequence:)47
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b(the)g(transition)f(state)g(is)g(reac)n(hed.)283 5670
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%%Page: 145 152
145 151 bop 150 70 a Fi(Description)31 b(of)h(subroutines)p
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358 2502 y(set)i(of)h(eigen)n(v)n(ectors)d(and)i(eigen)n(v)-5
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%%Page: 146 153
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(needed.)p eop
%%Page: 147 154
147 153 bop 150 1015 a Fp(App)6 b(endix)67 b(D)150 1433
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3977 y(Beryllium)345 b(BeO)827 b(+38.6)390 b(+53.0)368
4076 y(Boron)521 b(BF3)391 b(-270.2)128 b(-261.0)41 b(-272.1*)368
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eop
%%Page: 148 155
148 154 bop 2813 70 a Fi(Heats)32 b(of)f(formation)p
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589 y(Tin)609 b(SnF)827 b(-20.4)390 b(-17.5)293 689 y(Antimony)f(SbCl3)
1349 b(-72.4)293 789 y(Tellurium)345 b(TeH2)1393 b(+23.8)293
888 y(Iodine)477 b(ICl)870 b(-6.7)86 b(-4.6)129 b(+10.8)293
988 y(Mercury)433 b(HgCl2)739 b(-36.9)41 b(-44.8)129
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%%Page: 149 156
149 155 bop 150 1014 a Fp(App)6 b(endix)67 b(E)150 1430
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b(Chem.)p Fl(,)29 b(11:431-439)24 b(\(1990\).)150 3861
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34 b(38.)g(The)21 b(MNDO)g(Metho)r(d.)36 b(Appro)n(ximations)19
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b(W.Thiel,)h Fk(J.)i(A)n(m.)38 b(Chem.)h(So)l(c.)p Fl(,)29
b(99:4899,)c(\(1977\).)275 4216 y(Original)h(References)h(for)g(Elemen)
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b(Chem.)g(So)l(c.)p Fl(,)28 b(99,)f(4907,)f(\(1977\).)150
4554 y Fi(Li)41 b Fl(P)n(arameters)27 b(tak)n(en)h(from)g(the)h(MNDOC)h
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b(Chem.)h(So)l(c.)p Fl(,)29 b(99:4907,)24 b(\(1977\).)150
5331 y Fi(N)41 b Fl(M.J.S.)28 b(Dew)n(ar,)f(W.)h(Thiel,)g
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150 5501 y Fi(O)41 b Fl(M.J.S.)28 b(Dew)n(ar,)f(W.)h(Thiel,)g
Fk(J.)h(A)n(m.)39 b(Chem.)g(So)l(c.)p Fl(,)28 b(99:4907,)d(\(1977\).)
150 5670 y Fi(F)42 b Fl(M.J.S.)27 b(Dew)n(ar,)g(H.S.)h(Rzepa,)g
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eop
%%Page: 150 157
150 156 bop 3152 70 a Fi(References)p 75 103 3525 4 v
75 390 a(Al)41 b Fl(L.P)-7 b(.)30 b(Da)n(vis,)h(R.M.)g(Guidry)-7
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Fk(J.)j(Comp.)48 b(Chem.)p Fl(,)33 b(2:433,)283 490 y(\(1981\).)75
655 y Fi(Si)41 b Fl(\(a\))28 b(M.J.S.)g(Dew)n(ar,)e(M.L.)i(McKee,)f
(H.S.)h(Rzepa,)g Fk(J.)h(A)n(m.)39 b(Chem.)g(So)l(c.)p
Fl(,)28 b(100:3607)d(\(1978\).)35 b Fg(z)283 755 y Fl(\(c\))21
b(M.J.S.)g(Dew)n(ar,)g(J.)g(F)-7 b(riedheim,)23 b(G.)e(Grady)-7
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1020 y Fi(P)42 b Fl(M.J.S.)28 b(Dew)n(ar,)e(M.L.)i(McKee,)f(H.S.)h
(Rzepa,)g Fk(J.)h(A)n(m.)39 b(Chem.)g(So)l(c.)p Fl(,)28
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b Fg(z)283 1285 y Fl(\(b\))28 b(M.J.S.)g(Dew)n(ar,)e(C.)i(H.)g
(Reynolds,)f Fk(J.)j(Comp.)40 b(Chem.)p Fl(,)29 b(7:140)d(\(1986\).)75
1550 y Fi(Cl)41 b Fl(\(a\))28 b(M.J.S.)f(Dew)n(ar,)g(M.L.)h(McKee,)f
(H.S.)h(Rzepa,)g Fk(J.)h(A)n(m.)38 b(Chem.)i(So)l(c.)p
Fl(,)28 b(100,)f(3607)e(\(1978\).)36 b Fg(z)283 1650
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b(Chem.,)28 b(4,)f(158,)g(\(1983\))75 1815 y Fi(Zn)42
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(lics)p Fl(,)i(5:1494)c(\(1986\).)75 1981 y Fi(Ge)41
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b(,)27 b Fk(Or)l(ganometal)t(lics)p Fl(,)j(6:186)25 b(\(1987\).)75
2146 y Fi(Br)42 b Fl(M.J.S.)27 b(Dew)n(ar,)g(E.F.)h(Healy)-7
b(,)27 b Fk(J.)j(Comp.)40 b(Chem.)p Fl(,)29 b(4:542,)d(\(1983\).)75
2311 y Fi(I)42 b Fl(M.J.S.)27 b(Dew)n(ar,)g(E.F.)h(Healy)-7
b(,)27 b(J.J.P)-7 b(.)27 b(Stew)n(art,)g Fk(J.)j(Comp.)39
b(Chem.)p Fl(,)30 b(5:358,)25 b(\(1984\).)75 2477 y Fi(Sn)42
b Fl(M.J.S.)27 b(Dew)n(ar,)g(G.L.)h(Grady)-7 b(,)27 b(J.J.P)-7
b(.)27 b(Stew)n(art,)g Fk(J.)i(A)n(m.)39 b(Chem.)g(So)l(c.)p
Fl(,)28 b(106:6771)d(\(1984\).)75 2642 y Fi(Hg)41 b Fl(M.J.S.)28
b(Dew)n(ar,)e(G.L.)i(Grady)-7 b(,)27 b(K.)h(Merz,)f(J.J.P)-7
b(.)26 b(Stew)n(art,)h Fk(Or)l(ganometal)t(lics)p Fl(,)j(4:1964,)25
b(\(1985\).)75 2808 y Fi(Pb)42 b Fl(M.J.S.)28 b(Dew)n(ar,)e(M.)i(Hollo)
n(w)n(a)n(y)-7 b(,)26 b(G.L.)i(Grady)-7 b(,)27 b(J.J.P)-7
b(.)26 b(Stew)n(art,)h Fk(Or)l(ganometal)t(lics)p Fl(,)j(4:1973,)25
b(\(1985\).)200 2972 y(N.B.:)37 b Fg(z)p Fl(|)27 b(P)n(arameters)e
(de\014ned)j(here)f(are)g(obsolete.)75 3188 y Fi(On)32
b(MINDO/3)75 3341 y Fl(P)n(art)26 b(XXVI,)j(Bingham,)e(R.C.,)h(Dew)n
(ar,)e(M.J.S.,)i(Lo,)f(D.H,)i Fk(J.)h(A)n(m.)38 b(Chem.)h(So)l(c.)p
Fl(,)29 b(97,)d(\(1975\).)75 3557 y Fi(On)32 b(AM1)75
3710 y Fl(\\AM1:)55 b(A)37 b(New)g(General)e(Purp)r(ose)h(Quan)n(tum)g
(Mec)n(hanical)g(Molecular)g(Mo)r(del",)i(M.J.S.)f(Dew)n(ar,)h(E.G.)75
3810 y(Zo)r(ebisc)n(h,)27 b(E.F.)g(Healy)-7 b(,)28 b(J.J.P)-7
b(.)26 b(Stew)n(art,)h Fk(J.)j(A)n(m.)38 b(Chem.)i(So)l(c.)p
Fl(,)28 b(107:3902{3909)22 b(\(1985\).)75 4025 y Fi(On)32
b(PM3)75 4178 y Fl(\\Optimization)g(of)g(P)n(arameters)d(for)j
(Semi-Empirical)f(Metho)r(ds)i(I{Metho)r(d",)g(J.J.P)-7
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4477 y(Comp.)64 b(Chem.)p Fl(,)40 b(10:221)34 b(\(1989\).)61
b(\(These)37 b(t)n(w)n(o)e(references)g(refer)h(to)g(H,)h(C,)f(N,)h(O,)
f(F,)h(Al,)i(Si,)f(P)-7 b(,)36 b(S,)h(Cl,)75 4577 y(Br,)27
b(and)g(I\).)200 4677 y(\\Optimization)32 b(of)h(P)n(arameters)d(for)i
(Semi-Empirical)g(Metho)r(ds)h(I)r(I)r(I{Extension)f(of)h(PM3)f(to)h
(Be,)h(Mg,)75 4776 y(Zn,)27 b(Ga,)f(Ge,)h(As,)g(Se,)g(Cd,)h(In,)f(Sn,)g
(Sb,)g(T)-7 b(e,)27 b(Hg,)g(Tl,)g(Pb,)f(and)h(Bi",)f(J.J.P)-7
b(.)26 b(Stew)n(art,)g Fk(J.)j(Comp.)40 b(Chem.)e Fl(\(In)75
4876 y(press,)27 b(exp)r(ected)h(date)f(of)h(publication,)f(F)-7
b(eb.)38 b(1991\).)200 4975 y(Original)26 b(References)h(for)g(Elemen)n
(ts)g(P)n(arameterized)e(in)j(AM1:)75 5140 y Fi(H)41
b Fl(M.J.S.)30 b(Dew)n(ar,)g(E.G.)g(Zo)r(ebisc)n(h,)f(E.F.)h(Healy)-7
b(,)30 b(J.J.P)-7 b(.)29 b(Stew)n(art,)h Fk(J.)i(A)n(m.)45
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y(\(1985\).)75 5405 y Fi(B)41 b Fl(M.J.S.)28 b(Dew)n(ar,)f(C)h(Jie,)f
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Fl(,)i(7:513-521)24 b(\(1988\).)75 5571 y Fi(C)41 b Fl(M.J.S.)31
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b(,)31 b(J.J.P)-7 b(.)29 b(Stew)n(art,)i Fk(J.)h(A)n(m.)45
b(Chem.)i(So)l(c.)p Fl(,)32 b(107:3902-3909)283 5670
y(\(1985\).)p eop
%%Page: 151 158
151 157 bop 150 70 a Fi(References)p 150 103 3525 4 v
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1301 y Fi(Si)41 b Fl(M.J.S.)28 b(Dew)n(ar,)f(C.)g(Jie,)h
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1479 y Fi(P)42 b Fl(M.J.S.)28 b(Dew)n(ar,)e(C.Jie,)i
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Fk(The)l(o)l(chem.)p Fl(,)j(180:1)25 b(\(1988\).)150
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Fk(Or)l(ganometal)t(lics)p Fl(,)i(7:522)d(\(1988\).)150
2190 y Fi(Ga)42 b Fl(M.J.S.)28 b(Dew)n(ar,)e(C.)i(Jie,)g
Fk(Or)l(ganometal)t(lics)p Fl(,)h(8:1544)c(\(1989\).)150
2368 y Fi(Br)42 b Fl(M.J.S.)27 b(Dew)n(ar,)g(E.G.)h(Zo)r(ebisc)n(h,)f
Fk(The)l(o)l(chem.)p Fl(,)i(180:1)d(\(1988\).)150 2546
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Fk(The)l(o)l(chem.)p Fl(,)k(180:1)c(\(1988\).)150 2723
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2823 y(MNDO)d(parameters)d(for)j(other)f(elemen)n(ts\))150
3054 y Fi(On)32 b(Shift)150 3213 y Fl(\\The)g(Dynamic)h(`Lev)n(el)e
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Fk(J.)i(Comp.)40 b(Chem.)p Fl(,)29 b(9:107-110)24 b(\(1988\).)150
3544 y Fi(On)32 b(Half-Electron)150 3703 y Fl(\\Ground)f(States)h(of)g
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(and)h(Radical)f(Ions",)h(M.J.S.)150 3803 y(Dew)n(ar,)27
b(J.A.)g(Hashmall,)h(C.G.)g(V)-7 b(enier,)27 b Fk(J.A.C.S.)p
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b(Acceleration)i(of)g(Iterativ)n(e)g(Sequences.)37 b(The)28
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Fk(J.C.S.)j(F)-6 b(ar)l(aday)150 5670 y(\(II\))p Fl(,)28
b(77:000,)d(\(1981\).)p eop
%%Page: 152 159
152 158 bop 3152 70 a Fi(References)p 75 103 3525 4 v
75 390 a(On)32 b(Diagonalization)75 549 y Fl(Beppu,)c(Y.,)g
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(1970.)75 1931 y(Shanno,)35 b(D.)g(F.,)h Fk(Mathematics)i(of)e
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2263 y Fi(On)32 b(P)m(olarizabilit)m(y)75 2422 y Fl(\\Calculation)27
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2522 y(Dieter,)h Fk(J.)h(Comp.)42 b(Chem.)p Fl(,)31 b(11:82)26
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Fl(,)29 b(24,)d(xxx)i(\(1990\).)75 2854 y Fi(On)k(Thermo)s(dynamics)75
3014 y Fl(\\Ground)h(States)h(of)g(Molecules.)56 b(44)33
b(MINDO/3)g(Calculations)g(of)h(Absolute)h(Heat)f(Capacities)f(and)h
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(J.)i(W.,)g Fk(Chem.)39 b(Phys.)h(L)l(ett.)p Fl(,)28
b(10:303,)d(\(1971\).)75 3704 y(Komornic)n(ki,)h(A.,)i(McIv)n(er,)e(J.)
i(W.,)g Fk(J.)i(A)n(m.)38 b(Chem.)h(So)l(c.)p Fl(,)29
b(94:2625)24 b(\(1971\).)75 3937 y Fi(On)32 b(Molecular)f(Orbital)g(V)
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(Structure",)j(Gopinathan,)g(M.)e(S.,)j(Siddarth,)f(P)-7
b(.,)41 b(Ra)n(vimohan,)g(C.,)g Fk(The)l(or.)75 4196
y(Chim.)f(A)l(cta)29 b Fl(,)f(70:303)d(\(1986\).)75 4429
y Fi(On)32 b(Bonds)75 4588 y Fl(\\Bond)j(Indices)g(and)h(V)-7
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b(So)l(c.,)75 4687 y(Dalton)p Fl(,)30 b(838)f(\(1973\).)42
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(Jug,)75 4787 y(K.,)d Fk(The)l(or.)40 b(Chim.)g(A)l(cta)p
Fl(,)27 b(63:497)f(\(1983\).)75 5020 y Fi(On)32 b(Lo)s(cating)f(T)-8
b(ransition)32 b(States)75 5179 y Fl(\\Lo)r(cation)18
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(A.D.)i(Buc)n(kingham,)d Fk(Quarterly)k(R)l(eviews)p
Fl(,)e(182)e(\(1958)g(or)h(1959\).)p eop
%%Page: 153 160
153 159 bop 150 70 a Fi(References)p 150 103 3525 4 v
150 390 a(On)32 b(P)m(olymers)150 543 y Fl(\\MNDO)e(Cluster)f(Mo)r(del)
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b(.)29 b(Stew)n(art,)h Fk(New)i(Polymeric)h(Ma-)150 643
y(terials)p Fl(,)c(1:53-61)c(\(1987\).)150 743 y(\\Calculation)i(of)h
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842 y(Quant.)f(Chem.)p Fl(,)29 b(20:529-540)23 b(\(1986\).)p
eop
%%Page: 154 161
154 160 bop 75 866 a Fj(Index)75 1281 y Fl(+,)27 b(13)75
1381 y(&,)g(12)75 1481 y(0SCF,)h(13)75 1582 y(1ELECTR)n(ON,)e(13)75
1682 y(1SCF,)i(13)75 1875 y(Ab)g(initio)g(total)f(energies,)g(72)75
1976 y(AIDER,)h(13)75 2076 y(AIGIN,)g(14)75 2176 y(AIGOUT,)g(14)75
2276 y(AM1,)g(14)241 2376 y(elemen)n(ts)g(in,)f(44)241
2477 y(references,)g(150)75 2577 y(ANAL)-7 b(YT,)29 b(14)75
2677 y(analytical)e(deriv)-5 b(ativ)n(es,)26 b(68)75
2871 y(BAR,)i(14)75 2971 y(BIRADICAL,)g(14)75 3071 y(Boltzmann)f
(constan)n(t,)g(71)75 3171 y(BONDS,)h(15)75 3272 y(Born{v)n(on)d
(Karman,)h(100)75 3372 y Fi(Bo)m(yd,)32 b(Donald)g(B.)p
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3766 y(C.I.,)h(15)75 3866 y(capp)r(ed)g(b)r(onds,)f(45)75
3966 y(CDC,)h(1)75 4067 y(CHAR)n(GE,)g(16)75 4167 y(cluster)f(mo)r
(del,)h(100)75 4267 y(command)f(\014le)241 4367 y(COMPILE,)f(121)241
4468 y(MOP)-7 b(A)n(C,)27 b(123)241 4568 y(RMOP)-7 b(A)n(C,)27
b(123)75 4668 y(CONH)h(link)-5 b(age,)27 b(67)75 4768
y(constan)n(ts)241 4868 y(ph)n(ysical,)g(71)75 4969 y(co)r(ordinates)
241 5069 y(Cartesian,)f(42)241 5169 y(examples,)h(46)241
5269 y(Gaussian)324 5370 y(example,)g(66)241 5470 y(in)n(ternal)g(to)g
(Cartesian,)g(42)241 5570 y(reaction,)g(76)75 5670 y(COSMO,)g(99)1983
1281 y(CRA)-7 b(Y{XMP)g(,)28 b(1)1983 1381 y(CYCLE,)f(95)1983
1573 y Fi(Danilof,)k(V.)g(I.)p Fl(,)d(v)1983 1673 y(data)2149
1773 y(commas)f(in,)g(41)2149 1873 y(for)g(ethene,)h(5)2149
1973 y(for)f(p)r(olytetrah)n(ydrofuran,)e(6)2149 2074
y(for)i(p)r(olythene,)h(47)2149 2174 y(la)n(y)n(out,)e(6)2149
2274 y(MNRSD1)2232 2374 y(input,)i(49)2232 2474 y(output,)g(50)2149
2574 y(tabs)f(in,)h(41)2149 2674 y(TESTD)n(A)-7 b(T)g(A)2232
2775 y(input,)28 b(55)2232 2875 y(output,)g(56)1983 2975
y(Data)f(General,)g(1)1983 3075 y(DCAR)-7 b(T,)28 b(17)1983
3175 y(DEBUG,)g(17)1983 3275 y(DEC,)f(1)1983 3375 y(de\014nitions)2149
3476 y(Boltzmann)g(constan)n(t,)g(71)2149 3576 y(v)n(elo)r(cit)n(y)g
(of)g(ligh)n(t,)h(71)1983 3676 y(DELHOF,)f(113)1983 3776
y(DENOUT,)h(17)1983 3876 y(DENSITY,)g(4)1983 3976 y(DENSITY)g(\(0\),)g
(17)1983 4077 y(Dew)n(ar)e(researc)n(h)g(group,)g(3)1983
4177 y(dihedral)h(angle)g(coherency)-7 b(,)26 b(71)1983
4277 y(dip)r(ole)i(momen)n(ts)2149 4377 y(of)f(ions,)h(152)1983
4477 y(DRA)-9 b(W)28 b(program,)e(4)1983 4577 y(DR)n(C)2149
4677 y(bac)n(kground,)g(76)2149 4778 y(conserv)-5 b(ation)26
b(of)h(momen)n(tum,)h(77)2149 4878 y(de\014nition,)g(76)2149
4978 y(dumm)n(y)g(atoms)f(in,)g(79)2149 5078 y(k)n(eyw)n(ord)f
(options,)h(81)1983 5270 y(Eigen)n(v)n(ector)2149 5370
y(follo)n(wing,)f(94)1983 5470 y(elemen)n(ts)2149 5570
y(sp)r(eci\014cation)h(of,)h(44)1983 5670 y(energy)-7
b(,)26 b(72)p eop
%%Page: 155 162
155 161 bop 150 70 a Fi(INDEX)p 150 103 3525 4 v 150
390 a Fl(en)n(trop)n(y)-7 b(,)26 b(72)150 490 y(error)g(messages,)g
(105)150 589 y(ESP)316 689 y(installing,)h(124)150 789
y(Excimers,)f(97)150 971 y(Fluorescence,)h(97)150 1071
y(force)g(constan)n(t,)g(82)150 1171 y(force)g(constan)n(ts,)g(1,)g(61)
150 1270 y(frame)316 1370 y(description)g(of,)h(86)150
1469 y(F)-7 b(ranc)n(k-Condon,)26 b(96)150 1652 y(gas)g(constan)n(t,)h
(R,)h(71)150 1752 y(Gaussian)f(co)r(ordinates,)f(42)150
1851 y(geometry)316 1951 y(\015ags)h(for,)g(43)150 2051
y(Gibbs)h(free)f(energy)-7 b(,)27 b(74)150 2150 y(GMETR)-7
b(Y)316 2250 y(description,)27 b(103)150 2350 y Fi(Gordon,)k(Mark)p
Fl(,)e(76)150 2449 y(Gould,)f(1)150 2549 y(grid)f(map,)g(46)150
2731 y(H{PRIORITY,)g(85)150 2831 y(heat)g(capacit)n(y)-7
b(,)27 b(72)150 2931 y(heat)g(of)h(formation,)f(74)316
3030 y(criteria,)g(113)316 3130 y(molecular)f(standards,)h(147)150
3230 y(HELP)-7 b(,)27 b(4)150 3329 y(Hessian,)g(94)150
3429 y Fi(Hirano,)k(Tsuneo)p Fl(,)c(71)150 3611 y(IBM)h(PC-A)-7
b(T,)27 b(1)150 3711 y(in)n(ternal)g(co)r(ordinate)f(de\014nition,)i
(41)150 3811 y(ions,)f(1)150 3910 y(IR)n(C)316 4010 y(de\014nition,)h
(78)316 4110 y(example)f(of,)h(80)316 4209 y(example)f(of)h(restart,)e
(80)316 4309 y(k)n(eyw)n(ords)f(for,)j(79)150 4408 y(isotop)r(es)316
4508 y(sp)r(eci\014cation)f(of,)h(44)150 4691 y Fi(Jensen,)j(F)-8
b(rank)p Fl(,)29 b(94)150 4873 y(k)n(eyw)n(ords)316 4973
y(debugging,)e(117)316 5073 y(sp)r(eci\014cation,)g(6)150
5172 y(KINETIC,)g(81)150 5272 y(kinetic)h(energy)316
5372 y(damping,)f(77)150 5471 y Fi(Klam)m(t,)j(Andreas)p
Fl(,)e(v)150 5571 y Fi(Klyne)j(and)i(Prelog)p Fl(,)27
b(71)150 5670 y Fi(Koram)m(bath,)k(Prak)-5 b(ashan)p
Fl(,)30 b(v)2058 390 y Fi(Kurtz,)i(Henry)-8 b(,)32 b(A.)p
Fl(,)27 b(v)2058 575 y(LaT)-7 b(eX,)27 b(v)2058 674 y(liquids,)h(77)
2058 774 y(Lo)r(calized)f(orbitals,)f(2)2058 959 y(mass-w)n(eigh)n(ted)
g(co)r(ordinates,)g(62)2058 1058 y(MECI)2224 1158 y(description)h(of,)g
(87)2058 1258 y(messages,)f(105)2058 1357 y(MNDO)2224
1457 y(elemen)n(ts)h(in,)h(44)2058 1557 y(MODE,)f(95)2058
1657 y(MOHELP)-7 b(,)26 b(4)2058 1756 y(molecular)g(orbitals,)h(1)2058
1856 y(MOP)-7 b(A)n(C)2224 1956 y(geometric)26 b(structure,)h(101)2224
2056 y(cop)n(yrigh)n(t,)f(2)2224 2155 y(cost,)h(2)2224
2255 y(criteria,)f(113)2224 2355 y(dev)n(elopmen)n(t,)h(3)2224
2454 y(electronic)g(structure,)g(102)2224 2554 y(error)e(messages,)h
(105)2224 2654 y(installing,)h(121)2224 2754 y(programming)e(p)r(olicy)
-7 b(,)28 b(102)2224 2853 y(size)f(of,)h(126)2224 2953
y(using,)f(125)2224 3053 y(v)n(ersion)f(n)n(um)n(b)r(er,)h(52)2058
3153 y(MOSOL,)g(4)2058 3337 y(NONR,)h(94)2058 3437 y(normal)e(co)r
(ordinate)h(analysis,)f(62)2058 3621 y(OMIN,)h(94)2058
3806 y(partition)g(function,)h(72)2058 3905 y(P)-7 b(A)g(TH)28
b(calculation,)e(63)2058 4005 y Fi(P)m(etts,)31 b(Dr.)43
b(J.)p Fl(,)28 b(123)2058 4105 y(Phosphorescence,)d(97)2058
4205 y(Photo)r(emission,)h(97)2058 4304 y(Photo)r(excitation)g(energy)
-7 b(,)27 b(96)2058 4404 y(POLAR,)g(28)2058 4504 y(p)r(olymers,)g(1)
2224 4603 y(data)g(for,)g(6)2058 4703 y(Program)2224
4803 y(DENSITY,)h(4)2224 4903 y(MOHELP)-7 b(,)26 b(4)2224
5002 y(MOSOL,)h(4)2058 5187 y(QCPE)f(address,)g(2)2058
5371 y(radicals,)g(1)2058 5471 y(reaction)g(co)r(ordinate)2224
5571 y(sp)r(eci\014cation,)h(46)2058 5670 y(Red-shift,)h(97)p
eop
%%Page: 156 163
156 162 bop 3281 70 a Fi(INDEX)p 75 103 3525 4 v 75 390
a Fl(reduced)27 b(mass,)g(82)75 490 y(references)241
591 y(AM1,)h(150)241 691 y(BF)n(GS)g(metho)r(d,)g(152)241
791 y(b)r(onds,)g(152)241 891 y(CI)g(deriv)-5 b(ativ)n(es,)26
b(149)241 991 y(diagonalization,)g(152)241 1092 y(dip)r(ole)i(momen)n
(ts)f(of)h(ions,)f(152)241 1192 y(eigen)n(v)n(ector)f(follo)n(wing,)g
(149)241 1292 y(ESP)-7 b(,)27 b(149)241 1392 y(half-electron,)g(151)241
1492 y(lo)r(calization,)g(151)241 1593 y(MECI,)g(152)241
1693 y(MINDO/3,)g(150)241 1793 y(MNDO,)h(149)241 1893
y(MO)f(v)-5 b(alency)e(,)28 b(152)241 1993 y(on)f(G{DI)r(IS,)i(149)241
2094 y(PM3,)e(150)241 2194 y(p)r(olarizabilit)n(y)-7
b(,)26 b(152)241 2294 y(p)r(olymers,)h(153)241 2394 y
(pseudo-diagonalization,)e(151)241 2494 y(Pula)n(y's)h(con)n(v)n
(erger,)f(151)241 2595 y(SHIFT,)j(151)241 2695 y(SIGMA)g(metho)r(d,)h
(152)241 2795 y(thermo)r(dynamics,)e(152)241 2895 y(transition)g(state)
g(lo)r(cation,)g(152)75 2995 y(RMAX,)h(95)75 3096 y(RMIN,)g(95)75
3196 y(RSCAL,)g(94)75 3389 y(SCF)n(CR)-7 b(T,)28 b(113)75
3489 y(SHUTDO)n(WN,)h(124)75 3589 y(sparkles,)d(45)75
3689 y(subroutines)241 3789 y(calls)h(in)h(MOP)-7 b(A)n(C,)27
b(129)241 3890 y(description)g(of,)h(137)241 3990 y(full)g(list)g(of,)g
(127)75 4090 y(sup)r(ercomputers,)f(1)75 4190 y(symmetry)g(functions)
241 4290 y(de\014ned,)h(35)75 4483 y(T)-7 b(a)n(ylor)26
b(expansion,)g(94)75 4583 y(THERMO)241 4684 y(example)h(of,)h(55)75
4784 y(TOL2,)f(113)75 4884 y(TOLER)n(G,)g(113)75 4984
y(TOLERX,)g(113)75 5084 y(TOLS1,)g(113)75 5185 y(transition)g(state,)g
(1)75 5377 y(UNIX)241 5478 y(on-line)g(help,)h(124)75
5670 y(V)-9 b(AX,)28 b(2,)g(4)1983 390 y(v)n(ersion)e(n)n(um)n(b)r(er)
2149 490 y(of)h(MOP)-7 b(A)n(C,)27 b(52)1983 589 y(vibrational)f
(analysis,)g(62)1983 772 y(zero)g(p)r(oin)n(t)i(energy)-7
b(,)27 b(61)p eop
%%Trailer
end
userdict /end-hook known{end-hook}if
%%EOF
Modified: Thu Jan 26 17:00:00 1995 GMT
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