ADFinput version 2008.01 Number of atoms 3 Number of bonds 2 Atom data 0,1 -6.02229436822 0,2 -6.24987549456 0,3 -2.38935470082 0,conns 4 0,element O 0,property,Name O(1) 0,property,SurfaceRadius 1.517 0,property,TriposType O.3 0,property,showatom 1 1,1 -6.93474174784 1,2 -6.26422476076 1,3 -2.10059291679 1,conns 1 1,element H 1,property,Name H(2) 1,property,SurfaceRadius 1.350 1,property,TriposType H 1,property,showatom 1 2,1 -5.5621249841 2,2 -6.80167725895 2,3 -1.7569772334 2,conns 1 2,element H 2,property,Name H(3) 2,property,SurfaceRadius 1.350 2,property,TriposType H 2,property,showatom 1 DUMMYELEMENT {} Bond data 0,1 0 0,2 1 0,order 1.0 0,property,bondstyle 2 1,1 0 1,2 2 1,order 1.0 1,property,bondstyle 2 DUMMYELEMENT {} Number of groups 0 Group data DUMMYELEMENT {} Properties {Name SurfaceRadius TriposType showatom} Solvent method Allinger Bond Properties bondstyle Dialog values Pdb::pdbfile {} Pdb::solvent None Pdb::solventbox Sphere Pdb::solventsize +6.0 Untitled,charge 0.0 Untitled,fragfile {} a1fit.atomicseperation {} adfesr 0 allow.0_badscf 0 allow.1_closeatoms 0 allow.2_relgeo 0 allow.3_smallblocks 0 allow.4_xc 0 allpoints 0 atomsnmr,n 0 bader.calculate 0 bader.energies 0 bader.savebasins 0 basis.createoutput 0 basis.path {} charge.0_netq 0.0 charge.1_abeta 0.0 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 dependency.0+bas {} dependency.1yes 0 dftb.addtojob 0 dftb.runtype GeometryOptimization dftb.showoutput 0 dftb.skipadf 0 dftb.unlocked 1 dftb.usertext {$ADFBIN/dftb << eorATOMSO -6.02229436822 -6.24987549456 -2.38935470082H -6.93474174784 -6.26422476076 -2.10059291679H -5.5621249841 -6.80167725895 -1.7569772334ENDCHARGE 0GEOMETRY RunType GOENDeor} disk.0_fit 0 disk.1_basis 0 efg 0 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 fde.approximant PW91K fde.cjcorr {} fde.details 0 fde.energy 0 fde.fullgrid 0 fde.ggapotcfd implicit fde.ggapotxfd implicit fde.relax {} fde.relaxpostscf 0 fit.adddiffuse 0 forcealda 0 fragments 0 fragments.checkcharges 1 frozen,0,1 0 frozen,0,2 0 frozen,0,3 0 frozen,1,1 0 frozen,1,2 0 frozen,1,3 0 frozen,10,1 0 frozen,10,2 0 frozen,10,3 0 frozen,100,1 0 frozen,100,2 0 frozen,100,3 0 frozen,101,1 0 frozen,101,2 0 frozen,101,3 0 frozen,102,1 0 frozen,102,2 0 frozen,102,3 0 frozen,103,1 0 frozen,103,2 0 frozen,103,3 0 frozen,104,1 0 frozen,104,2 0 frozen,104,3 0 frozen,105,1 0 frozen,105,2 0 frozen,105,3 0 frozen,106,1 0 frozen,106,2 0 frozen,106,3 0 frozen,107,1 0 frozen,107,2 0 frozen,107,3 0 frozen,108,1 0 frozen,108,2 0 frozen,108,3 0 frozen,109,1 0 frozen,109,2 0 frozen,109,3 0 frozen,11,1 0 frozen,11,2 0 frozen,11,3 0 frozen,110,1 0 frozen,110,2 0 frozen,110,3 0 frozen,111,1 0 frozen,111,2 0 frozen,111,3 0 frozen,112,1 0 frozen,112,2 0 frozen,112,3 0 frozen,113,1 0 frozen,113,2 0 frozen,113,3 0 frozen,114,1 0 frozen,114,2 0 frozen,114,3 0 frozen,115,1 0 frozen,115,2 0 frozen,115,3 0 frozen,116,1 0 frozen,116,2 0 frozen,116,3 0 frozen,117,1 0 frozen,117,2 0 frozen,117,3 0 frozen,118,1 0 frozen,118,2 0 frozen,118,3 0 frozen,119,1 0 frozen,119,2 0 frozen,119,3 0 frozen,12,1 0 frozen,12,2 0 frozen,12,3 0 frozen,120,1 0 frozen,120,2 0 frozen,120,3 0 frozen,121,1 0 frozen,121,2 0 frozen,121,3 0 frozen,122,1 0 frozen,122,2 0 frozen,122,3 0 frozen,123,1 0 frozen,123,2 0 frozen,123,3 0 frozen,124,1 0 frozen,124,2 0 frozen,124,3 0 frozen,125,1 0 frozen,125,2 0 frozen,125,3 0 frozen,126,1 0 frozen,126,2 0 frozen,126,3 0 frozen,127,1 0 frozen,127,2 0 frozen,127,3 0 frozen,128,1 0 frozen,128,2 0 frozen,128,3 0 frozen,129,1 0 frozen,129,2 0 frozen,129,3 0 frozen,13,1 0 frozen,13,2 0 frozen,13,3 0 frozen,130,1 0 frozen,130,2 0 frozen,130,3 0 frozen,131,1 0 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0 frozen,92,2 0 frozen,92,3 0 frozen,93,1 0 frozen,93,2 0 frozen,93,3 0 frozen,94,1 0 frozen,94,2 0 frozen,94,3 0 frozen,95,1 0 frozen,95,2 0 frozen,95,3 0 frozen,96,1 0 frozen,96,2 0 frozen,96,3 0 frozen,97,1 0 frozen,97,2 0 frozen,97,3 0 frozen,98,1 0 frozen,98,2 0 frozen,98,3 0 frozen,99,1 0 frozen,99,2 0 frozen,99,3 0 fullfock 0 fullscf 0 general.0basistype DZP general.0coretype None geometry.0runtype SinglePoint geometry.0smooth None geometry.branch AUTO geometry.branch.used New 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 {} geometry.frequencies.3disang {} 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 Yes geometry.frequencies.vcd 0 geometry.hessupd.1_hessupd AUTO geometry.irc.1_forward 1 geometry.irc.2_backward 1 geometry.irc.3n {} geometry.irc.4step {} geometry.irc.5start HESS geometry.irc.6_startn 1 geometry.irc.7stepmin {} geometry.irc.8stepmax {} 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 integration.0_acc1 5 integration.1_acc2 {} integration.2_acc3 {} linearscaling.2_epsfit {} linearscaling.3_ovint {} linearscaling.4_epsvc {} linearscaling.5_epsmp {} linearscaling.6_progconv {} locorb 0 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} mopac.addtojob 0 mopac.method PM6 mopac.mozyme 0 mopac.runtype GeometryOptimization mopac.showoutput 0 mopac.skipadf 0 mopac.unlocked 1 mopac.updatebonds 1 mopac.usertext {"$ADFBIN/mopac.scm" -v 2009 << eor PM6 AUX(0) BONDS CHARGE=0 SCFCRT=1.0D-8Coordinates generated by ADFinput (c) SCM 1998-2008O -6.02229436822 1 -6.24987549456 1 -2.38935470082 1H -6.93474174784 1 -6.26422476076 1 -2.10059291679 1H -5.5621249841 1 -6.80167725895 1 -1.7569772334 1eor} mopac.version 2009 nbo 0 newmm.addtojob 0 newmm.forcefield Tripos5.2 newmm.mxgeo 1000 newmm.showoutput 0 newmm.skipadf 0 newmm.unlocked 1 newmm.usertext {$ADFBIN/newmm << eor:: WARNING - check Tripos atom types:: at least currently N.am, N.pl3, S.o, and S.o2 are not detected automaticallyATOMSO -6.02229436822 -6.24987549456 -2.38935470082H -6.93474174784 -6.26422476076 -2.10059291679H -5.5621249841 -6.80167725895 -1.7569772334ENDGEOMETRYENDQMMM OPTIMIZE PRINT_CYCLES 1 PRINT_XYZ 1 MAX_STEPS 1000 SUBEND FORCE_FIELD_FILE $ADFRESOURCES/ForceFields/tripos5.2.ff MM_CONNECTION_TABLE 1 O.3 O 2 3 2 H H 1 3 H H 1 SUBENDENDeor} nmr.analysis 0 nmr.out.1_iso 0 nmr.out.2_tens 0 openbabel.addtojob 0 openbabel.forcefield UFF openbabel.showoutput 0 openbabel.skipadf 0 openbabel.task Minimize openbabel.unlocked 1 openbabel.usertext {source "$ADFBIN/init.sh"cat << eor >"/tmp/visser.xyz"3O -6.02229437 -6.24987549 -2.38935470H -6.93474175 -6.26422476 -2.10059292H -5.56212498 -6.80167726 -1.75697723eor"$ADFBIN/openbabel/bin/obminimize" -ff UFF /tmp/visser.xyz >& "/tmp/visser.pdb"rm "/tmp/visser.xyz"cat "/tmp/visser.pdb"rm "/tmp/visser.pdb"} ord.accel 1 ord.aoresponse 0 ord.calculate 0 ord.conv {} ord.cyc 1 ord.fitaoderiv 0 ord.frqbeg 5893 ord.frqend 5893 ord.frqunits Angstrom ord.giao 0 ord.lifetime {} ord.nfreq 1 ord.niter {} ord.xc ALDA pointcharges polar.accel 1 polar.aoresponse 0 polar.calculate 0 polar.conv {} polar.cyc 1 polar.fitaoderiv 0 polar.frqbeg {} polar.frqend {} polar.frqunits eV polar.lifetime {} polar.nfreq {} polar.niter {} polar.xc ALDA print.logfile 0 qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff} qmmm.maxsteps 5000 qmmm.mmnotconverged Continue qmmm.optimize ConjugateGradient qmmm.outputlevel Normal qmmm.printcycles 10 qmmm.warninglevel ReportSevere,StopFatal quild.boxradius {} quild.cvg_enr {} quild.cvg_grd {} quild.cvg_stp {} quild.freeze -1 quild.idcvg HessianGradient quild.mxgeo {} quild.runtype GeometryOptimization raman.calculate 0 relativistic.0_level None relativistic.1_formalism ZORA response._AllComponents 1 response._AllTensor Dipole response.frqbeg {} response.frqend {} response.frqunits eV response.higherdisp 0 response.hypfreq 0.0656 response.nfreq {} 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 simplemm.showoutput 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 spinflip {} spinorbit.0_level None spinorbit.1_axis Z symfit 1 symmetry.0_symbol NOSYM 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 {} unrestricted 0 usertext 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 {} Protein {init 0} Regions {1,showatoms 1 2,showatoms 0 1,show 0 2,atomids {0 1 10 100 101 102 103 104 105 106 107 108 109 11 110 111 112 113 114 115 116 117 118 119 12 120 121 122 123 124 125 126 127 128 129 13 130 131 132 133 134 135 136 137 138 139 14 140 141 142 143 144 145 146 147 148 149 15 150 151 152 153 154 155 156 157 158 159 16 160 161 162 163 164 165 166 167 168 169 17 170 171 172 173 174 175 176 177 178 179 18 180 181 182 183 184 185 186 187 188 189 19 190 191 192 193 194 195 196 197 198 199 2 20 200 201 202 203 204 205 206 207 208 209 21 210 211 212 213 214 215 216 217 218 219 22 220 221 222 223 224 225 226 227 228 229 23 230 231 232 233 234 235 236 237 238 239 24 240 241 242 243 244 245 246 247 248 249 25 250 251 252 253 254 255 256 257 258 259 26 260 261 262 263 264 265 266 267 268 269 27 270 271 272 273 274 275 276 277 278 279 28 280 281 282 283 284 285 286 287 288 289 29 290 291 292 293 294 295 296 297 298 299 3 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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 #606060 Ra pink Yb pink Ir pink Pt pink Rb pink Br brown Pu pink F green Db pink Cl lightgreen 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 pink 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