ADFinput version
2008.01

Number of atoms
2

Number of bonds
1

Atom data
0,1 0.0
0,2 0.0
0,3 0.3809999967
0,conns 10
0,element V
0,property,Name V(1)
1,1 0.0000000000
1,2 0.0000000000
1,3 1.9699999967
1,conns 4
1,element O
1,property,Name O(2)
DUMMYELEMENT {}

Bond data
0,1 1
0,2 0
0,order 1.0
DUMMYELEMENT {}

Number of groups
0

Group data
DUMMYELEMENT {}

Properties
Name

Solvent method
Allinger

Dialog values
Pdb::pdbfile {}
Pdb::solvent None
Pdb::solventbox Sphere
Pdb::solventsize +6.0
Untitled,charge 0.0
Untitled,fragfile {}
a1fit.atomicseperation {}
adfesr 1
allow.0_badscf 0
allow.1_closeatoms 0
allow.2_relgeo 0
allow.3_smallblocks 0
allow.4_xc 0
allpoints 1
atomsnmr,0,1 0
atomsnmr,0,2 0
atomsnmr,0,3 0
atomsnmr,1,1 0
atomsnmr,1,2 0
atomsnmr,1,3 0
atomsnmr,n 2
bader.calculate 0
bader.savebasins 0
basis.path {}
charge.0_netq 0.0
charge.1_abeta 3.0
cpl.1_yes 0
cpl.dso 0
cpl.fc 1
cpl.gamma.iatom {}
cpl.gamma.value {}
cpl.orbital 0
cpl.orbitalcrit 1e19
cpl.pso 0
cpl.scf.1iter {}
cpl.scf.3conv {}
cpl.sd 0
cpl.xalpha 0
densf.dens 0
densf.elf 0
densf.frag 0
densf.grid Coarse
densf.homo 0
densf.lumo 0
densf.pot 0
dependency.0+bas {}
dependency.1yes 0
disk.0_fit 0
disk.1_basis 0
efg 1
efield.0_+ex 0.0
efield.0_+ey 0.0
efield.0_+ez 0.0
epr.alpha {}
epr.epresr 0
epr.ghost {}
epr.nmr 0
epr.xckernel X-alpha
exactdensity.xcpot Fitted
excitation.cd 0
excitation.diagmethod Davidson
excitation.lowest {}
excitation.type None
excitation.velocity 0
fit.adddiffuse 0
forcealda 0
frozen,DUMMYELEMENT {}
fullfock 0
fullscf 0
general.0basistype TZ2P
general.0coretype None
geometry.0runtype SinglePoint
geometry.0smooth None
geometry.branch AUTO
geometry.constraints.convergence FullConverge
geometry.converge.1e {}
geometry.converge.2grad {}
geometry.converge.3rad {}
geometry.converge.4angle {}
geometry.frequencies.0allowed 0
geometry.frequencies.0symm 0
geometry.frequencies.1numdif 2
geometry.frequencies.2disrad 0.01
geometry.frequencies.3disang 1.0
geometry.frequencies.partialhessian {}
geometry.frequencies.ramanrange 0
geometry.frequencies.ramanrangeHigh 10000
geometry.frequencies.ramanrangeLow 0
geometry.frequencies.scan 1
geometry.frequencies.scanHigh 0
geometry.frequencies.scanLow -1000
geometry.frequencies.sd No
geometry.frequencies.vcd 0
geometry.hessupd.1_hessupd {}
geometry.irc.1_forward 0
geometry.irc.2_backward 0
geometry.irc.3n 100
geometry.irc.4step 0.2
geometry.irc.5start HESS
geometry.irc.6_startn 1
geometry.irc.7stepmin 0.03
geometry.irc.8stepmax 2.0
geometry.iterations.1_niter {}
geometry.iterations.2_niter2 {}
geometry.lineartransit.1_npoints {}
geometry.mopachessian 0
geometry.ntransit 0
geometry.opt.freq 0
geometry.optim Cartesian
geometry.optim.1_range All
geometry.step.1rad {}
geometry.step.2ang {}
geometry.transitionstate.1mode 1
geometry.ts.freq 0
hyperpol.calculate 0
integermemblock.0_+val {}
integration.0_acc1 5.0
integration.1_acc2 {}
integration.2_acc3 {}
linearscaling.2_epsfit {}
linearscaling.3_ovint {}
linearscaling.4_epsvc {}
linearscaling.5_epsmp {}
linearscaling.6_progconv {}
locorb 0
logicalmemblock.0_+val {}
ltcoords,cmat,n 0
ltcoords,zmat,n 0
magnetic.accel 1
magnetic.calculate 0
magnetic.conv {}
magnetic.cyc 1
magnetic.fitaoderiv 0
magnetic.frqbeg {}
magnetic.frqend {}
magnetic.frqunits eV
magnetic.giao 0
magnetic.lifetime {}
magnetic.nfreq {}
magnetic.niter {}
magnetic.old 0
magnetic.xc ALDA
main.0_template {Single Point}
maxmemoryusage.0_+val {}
nbo 0
nmr.analysis 0
nmr.out.1_iso 0
nmr.out.2_tens 0
ord.accel 1
ord.aoresponse 0
ord.calculate 0
ord.conv {}
ord.cyc 1
ord.fitaoderiv 0
ord.frqbeg 5893
ord.frqend 5893
ord.frqunits Angstrom
ord.giao 0
ord.lifetime {}
ord.nfreq 1
ord.niter {}
ord.xc ALDA
pdbamberchoice {}
pdbfile {}
polar.accel 1
polar.aoresponse 0
polar.calculate 0
polar.conv {}
polar.cyc 1
polar.fitaoderiv 0
polar.frqbeg {}
polar.frqend {}
polar.frqunits eV
polar.lifetime {}
polar.nfreq {}
polar.niter {}
polar.xc ALDA
qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff}
qmmm.maxsteps 5000
qmmm.mmnotconverged Continue
qmmm.optimize ConjugateGradient
qmmm.outputlevel Normal
qmmm.printcycles 10
qmmm.warninglevel ReportSevere,StopFatal
raman.calculate 0
realmemblock.0_+val {}
relativistic.0_level Scalar
relativistic.1_formalism ZORA
response._AllComponents 1
response._AllTensor Dipole
response.frqbeg {}
response.frqend 0.0
response.frqunits eV
response.higherdisp 0
response.hypfreq 0.0656
response.nfreq 1
response.vanderwaals 10
restart.adffile {}
restart.fullpathrestart 0
restart.nogeo 0
restart.nohes 0
restart.noscf 0
restart.selectfile { }
restraints.yes 0
restraintsangle,n 0
restraintsblocks {}
restraintsdihedral,n 0
restraintsdistance,n 0
restraintsfixed {}
save.0_tape21 1
save.0_tape41 1
save.1_tape10 0
save.2_tape11 0
save.3_tape13 1
save.4_tape15 0
scf.converge.scfcnv {}
scf.converge.sconv2 {}
scf.diis.bfac {}
scf.diis.cx {}
scf.diis.cxx {}
scf.diis.cyc {}
scf.diis.n {}
scf.diis.ok {}
scf.freeze {previous cycle}
scf.iterations {}
scf.keeporbitals {}
scf.lshift {}
scf.mixing {}
scf.nsmear 0
scf.smear1 0.5
scf.smear2 0.0001
sftddft 0
solvation._noass 0
solvation.atomicradii Allinger
solvation.c-mat.1_how POT
solvation.charged.1method CONJ
solvation.charged.2conv {}
solvation.charged.3iter {}
solvation.charged.4omega {}
solvation.charged.5_corr 0
solvation.disc.1sc {}
solvation.disc.2leg {}
solvation.disc.3tol {}
solvation.div.1ndiv {}
solvation.div.2min {}
solvation.div.3ofac {}
solvation.scf.1_when VAR
solvation.scf.2_how ALL
solvation.scf.3_howto 0.1
solvation.solv.1eps {}
solvation.solv.2rad {}
solvation.solv.4emp {}
solvation.solv.5cav0 {}
solvation.solv.6cav1 {}
solvation.solvent None
solvation.surf.1_surf Esurf
spinorbit.0_level None
spinorbit.1_axis Z
stringmemblock.0_+val {}
symmetry.0_symbol AUTO
symmetry.1_n 2
symmetry.1tol {}
tails.0_bas 0
tails.1_fit 0
thermo.0p {}
thermo.1t {}
thermo.2_t2 {}
thermo.3nt {}
title.0_title {VO scalar-relativistic ZORA}
units.angle Degree
units.length Angstrom
unrestricted 1
vanderwaals.calculate 0
vectorlength.0_+val {}
xc.dispersion {}
xc.energy Default
xc.energy_sic 0
xc.experts 0
xc.gga.1_gga None
xc.gga.2_ggax implicit
xc.gga.3_ggac implicit
xc.gga.postscf BP
xc.ip 0.0
xc.lda.1_lda VWN
xc.lda.2_alpha 0.7
xc.lda.3_stoll 0
xc.modelpot None
xc.potential LDA
xc.potential_sic 0
xc.sic.cycle_mix 1.0
xc.sic.cycle_skip 0
xc.sic.cycle_start 1
xc.sic.cycle_until 90
xc.sic.density Exact
xc.sic.fc FULL
xc.sic.freeze 0
xc.sic.loc Localize
xc.sic.loc_eps {}
xc.sic.nail 0
xc.sic.nail_eps 0.001
xc.sic.noresponse 0
xc.sic.npfits 15
xc.sic.print Normal
xc.sic.readmos {}
xc.sic.readv {}
xc.sic.shipv {}
xc.sic.singularfit FAST
xc.sic.writemos {}

UserInputWidget
<CR>

PointCharges
<CR>

Atom State
{{array ::Atom::tMass {Ce 139.905435 Cf 251.0 Pr 140.907648 B 11.009305 Ra 226.0 Ir 192.962923 Yb 173.938858 C 12.0 Pt 194.964774 Br 78.918337 Rb 84.911792 Pu 244.0 Db 262.0 F 18.998403 Re 186.955750 Cl 34.968852 Rf 261.0 Cm 247.0 H 1.007825 Rg 272.0 I 126.904468 Co 58.933199 Rh 102.905504 K 38.963706 La 138.906349 Sb 120.903822 Cr 51.849511 Cs 132.905447 N 14.003074 Sc 44.955910 O 15.994914 Rn 222.0 Xx 0.0 P 30.973761 Cu 62.929600 Se 79.916522 Sg 263.0 S 31.972070 Si 27.976926 U 238.050783 Ta 180.947996 Li 7.016004 Kr 83.911508 Tb 158.925343 V 50.943963 Ds 269.0 W 183.950932 Tc 98.0 Ru 101.904348 Sm 151.919729 Zn 63.929146 Md 258.0 Te 129.906222 Sn 119.902198 Y 88.905848 Fe 55.934941 Th 232.038049 Mg 23.985041 Zr 89.904702 Dy 163.929171 Ti 47.947947 Sr 87.905616 Lr 260.0 Er 165.930290 Na 22.989769 Es 252.0 Tl 204.974412 Ga 68.925581 Nb 92.906376 Lu 174.940768 Tm 168.934211 Eu 152.921227 Nd 141.907719 Fm 257.0 Gd 157.924101 Ne 19.992440 Mn 54.938049 Uub 277.0 Ge 73.921178 Mo 97.905406 Gh 0.0 Ni 57.935347 Fr 223.0 Mt 268.0 Uuh 280.0 Ac 227.0 No 259.0 He 4.002603 Np 237.0 Hf 179.946548 Hg 201.970625 Ag 106.905093 Uuo 280.0 Pa 231.035878 Uup 280.0 Pb 207.976636 Uuq 280.0 Ba 137.905242 Pd 105.903484 default 280.0 Uus 280.0 Al 26.981538 Uut 280.0 Am 243.0 Ho 164.930319 Be 9.012182 Bh 264.0 Os 191.961479 Hs 265.0 Bi 208.980384 Ar 39.962383 Ca 39.962591 As 74.921596 Bk 247.0 At 210.0 Pm 145.0 Xe 131.904154 Au 196.966551 Po 209.0 In 114.903879 Cd 113.903358}} {array ::Atom::tRadius {Ce 1.818 Cf 1.86 Pr 1.824 B 0.88 Ra 2.20 Ir 1.35 Yb 1.922 C 0.77 Pt 1.38 Br 1.14 Rb 2.44 Pu 1.59 Db 2.00 F 0.64 Re 1.37 Cl 0.99 Rf 2.00 Cm 1.74 H 0.30 Rg 2.00 I 1.33 Co 1.25 Rh 1.34 K 2.31 La 1.88 Sb 1.41 Cr 1.25 Cs 2.62 N 0.70 Sc 1.60 O 0.66 Rn 2.40 Xx 0.22 P 1.10 Cu 1.28 Se 1.17 Sg 2.00 S 1.04 Si 1.17 U 1.56 Ta 1.43 Li 1.52 Kr 1.97 Tb 1.773 V 1.31 Ds 2.00 W 1.37 Tc 1.35 Ru 1.33 Sm 1.804 Zn 1.33 Md 2.00 Te 1.37 Sn 1.62 Y 1.80 Fe 1.26 Th 1.79 Mg 1.60 Zr 1.57 Dy 1.781 Ti 1.46 Sr 2.15 Lr 2.00 Er 1.761 Na 1.86 Es 1.86 Tl 1.71 Ga 1.41 Nb 1.41 Lu 1.738 Tm 1.759 Eu 2.084 Nd 1.814 Fm 2.00 Gd 1.804 Ne 1.60 Mn 1.29 Uub 2.00 Ge 1.22 Mo 1.36 Gh 0.22 Ni 1.24 Fr 2.70 Mt 2.00 Uuh 2.00 Ac 2.00 No 2.00 He 0.99 Np 1.55 Hf 1.57 Hg 1.52 Ag 1.44 Uuo 2.00 Pa 1.63 Uup 2.00 Pb 1.75 Uuq 2.00 Ba 2.17 Pd 1.38 default 0.20 Uus 2.00 Al 1.43 Uut 2.00 Am 1.73 Ho 1.762 Be 1.12 Bh 2.00 Os 1.34 Hs 2.00 Bi 1.70 Ar 1.92 Ca 1.97 As 1.21 Bk 1.70 At 1.40 Pm 1.834 Xe 2.17 Au 1.44 Po 1.40 In 1.66 Cd 1.49}} {array ::Atom::tName {35 Br 36 Kr 37 Rb 38 Sr 39 Y 40 Zr 41 Nb 42 Mo 43 Tc 44 Ru 45 Rh 46 Pd 47 Ag 48 Cd 50 Sn 49 In 51 Sb 52 Te 53 I 54 Xe 55 Cs 56 Ba 57 La 58 Ce 60 Nd 59 Pr 61 Pm 62 Sm 63 Eu 64 Gd 65 Tb 66 Dy 67 Ho 68 Er 70 Yb 69 Tm 71 Lu 100 Fm 72 Hf 101 Md 73 Ta 102 Mo 74 W 103 Lr 75 Re 104 Rf 76 Os 105 Db 77 Ir 106 Sg 78 Pt 107 Bh 80 Hg 79 Au 108 Hs 81 Tl 10 Ne 110 Ds 109 Mt 82 Pb 11 Na 111 Rg 83 Bi 12 Mg 112 Uub 84 Po 13 Al 113 Uut 85 At 14 Si 114 Uuq 86 Rn 15 P 115 Uup 87 Fr 16 S 116 Uuh 88 Ra 0 Xx 17 Cl 117 Uus 90 Th 89 Ac 1 H 18 Ar 118 Uuo 91 Pa 2 He 19 K 20 Ca 92 U 3 Li 21 Sc 93 Np 4 Be 22 Ti 94 Pu 5 B 23 V 95 Am 6 C 24 Cr 96 Cm 7 N 25 Mn 97 Bk 8 O 26 Fe 98 Cf 9 F 27 Co 99 Es 28 Ni 29 Cu 30 Zn 31 Ga 32 Ge 33 As 34 Se}} {array ::Atom::tLonePairs {H 0 default 0 F 0 N 1 Cl 0 O 2 C 0}} {array ::Atom::tCharge {Ce 58 Cf 98 B 5 Pr 59 C 6 Ra 88 Yb 70 Ir 77 Pt 78 Rb 37 Br 35 Pu 94 F 9 Db 105 Cl 17 Re 75 Cm 96 H 1 Rf 104 Rg 111 I 53 Co 27 Rh 45 K 19 Cr 24 Sb 51 La 57 N 7 Sc 21 Cs 55 O 8 Se 34 Cu 29 Xx 0 P 15 Rn 86 Sg 106 S 16 Si 14 Li 3 U 92 Kr 36 Ta 73 V 23 Tb 65 Ds 110 Ru 44 Tc 43 W 74 Zn 30 Sm 62 Y 39 Sn 50 Te 52 Md 101 Fe 26 Th 90 Mg 12 Zr 40 Ti 22 Sr 38 Dy 66 Lr 103 Na 11 Er 68 Ga 31 Es 99 Tl 81 Nb 41 Tm 69 Lu 71 Nd 60 Eu 63 Mn 25 Ne 10 Gd 64 Fm 100 Ge 32 Uub 112 Mo 102 Ni 28 Fr 87 Mt 109 Uuh 116 Ac 89 He 2 Np 93 Hf 72 Hg 80 Ag 47 Pa 91 Uuo 118 Uup 115 Pb 82 Uuq 114 Ba 56 Pd 46 default 0 Uus 117 Al 13 Am 95 Uut 113 Be 4 Ho 67 Bh 107 Os 76 Ar 18 Bi 83 Hs 108 As 33 Ca 20 Bk 97 At 85 Xe 54 Pm 61 Au 79 Po 84 Cd 48 In 49}} {array ::Atom::tConnectors {Rn 0 C 4 Ne 0 Kr 0 default 10 F 1 Cl 1 H 1 He 0 Xe 0 N 4 O 4}} {array ::Atom::tColor {Ce pink Cf pink B pink Pr pink C #303030 Ra pink Yb pink Ir pink Pt pink Rb pink Br brown Pu pink F green Db pink Cl #ffff00 Re pink Cm pink H white Rf pink Rg pink I purple Co pink Rh pink K pink Cr pink Sb pink La pink N blue Sc pink Cs pink O red Se pink Cu pink Xx #a5b5f7 P orange Rn pink Sg pink S yellow Si pink Li pink U pink Kr pink Ta pink V pink Tb pink Ds pink Ru pink Tc pink W pink Zn pink Sm pink Y pink Sn pink Te pink Md pink Fe pink Th pink Mg pink Zr pink Ti pink Sr pink Dy pink Lr pink Na pink Er pink Ga pink Es pink Tl pink Nb pink Tm pink Lu pink Nd pink Eu pink Mn pink Ne pink Gd pink Fm pink Ge pink Uub pink Mo pink Gh #a5b5f7 Ni pink Fr pink Mt pink Uuh pink Ac pink He pink Np pink Hf pink Hg pink Ag pink Pa pink Uuo pink Uup pink Pb pink Uuq pink Ba pink Pd pink default purple Uus pink Al pink Am pink Uut pink Be pink Ho pink Bh pink Os pink Ar pink Bi pink Hs pink As pink Ca pink Bk pink At pink Xe pink Pm pink Au pink Po pink Cd pink In pink}}}

VTKShowBondsToHidden
0